For BMRB entry 19379: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.646 -2.615 RESID 5 (E): HA 4.023 4.023 4.064 -0.041 RESID 5 (E): C 178.676 178.676 178.744 -0.068 RESID 5 (E): CA 59.308 59.308 59.179 0.129 RESID 5 (E): CB 29.905 29.905 29.190 0.715 RESID 5 (E): H 7.978 7.978 8.733 -0.755 RESID 6 (E): N 118.528 118.528 120.037 -1.509 RESID 6 (E): HA 4.033 4.033 4.187 -0.154 RESID 6 (E): C 178.335 178.335 178.789 -0.454 RESID 6 (E): CA 59.526 59.526 59.376 0.150 RESID 6 (E): CB 29.739 29.739 29.303 0.436 RESID 6 (E): H 8.159 8.159 8.681 -0.522 RESID 7 (L): N 119.046 119.046 120.728 -1.682 RESID 7 (L): HA 4.019 4.019 4.151 -0.132 RESID 7 (L): C 178.172 178.172 179.005 -0.833 RESID 7 (L): CA 58.024 58.024 57.130 0.894 RESID 7 (L): CB 41.907 41.907 41.461 0.446 RESID 7 (L): H 7.859 7.859 7.791 0.068 RESID 8 (Y): N 117.575 117.575 119.028 -1.453 RESID 8 (Y): HA 4.097 4.097 4.071 0.026 RESID 8 (Y): C 177.996 177.996 178.117 -0.121 RESID 8 (Y): CA 60.965 60.965 62.764 -1.799 RESID 8 (Y): CB 38.223 38.223 37.753 0.470 RESID 8 (Y): H 7.983 7.983 8.389 -0.406 RESID 9 (Y): N 119.102 119.102 119.781 -0.679 RESID 9 (Y): HA 4.131 4.131 4.094 0.037 RESID 9 (Y): C 178.111 178.111 178.144 -0.033 RESID 9 (Y): CA 61.429 61.429 61.669 -0.240 RESID 9 (Y): CB 38.322 38.322 38.388 -0.066 RESID 9 (Y): H 8.262 8.262 8.730 -0.468 RESID 10 (G): N 105.758 105.758 106.508 -0.750 RESID 10 (G): C 175.281 175.281 175.718 -0.437 RESID 10 (G): CA 47.308 47.308 46.872 0.436 RESID 10 (G): H 8.395 8.395 7.821 0.574 RESID 11 (L): N 121.046 121.046 122.968 -1.922 RESID 11 (L): HA 4.029 4.029 3.792 0.237 RESID 11 (L): C 177.943 177.943 178.148 -0.205 RESID 11 (L): CA 58.259 58.259 58.127 0.133 RESID 11 (L): CB 41.896 41.896 41.925 -0.029 RESID 11 (L): H 8.496 8.496 8.160 0.336 RESID 12 (N): N 115.257 115.257 116.773 -1.516 RESID 12 (N): HA 4.351 4.351 4.367 -0.016 RESID 12 (N): C 175.617 175.617 177.222 -1.605 RESID 12 (N): CA 56.044 56.044 55.712 0.332 RESID 12 (N): CB 39.643 39.643 38.491 1.152 RESID 12 (N): H 7.867 7.867 7.819 0.048 RESID 13 (L): N 115.485 115.485 117.665 -2.180 RESID 13 (L): HA 4.381 4.381 4.072 0.309 RESID 13 (L): C 177.603 177.603 177.897 -0.294 RESID 13 (L): CA 56.297 56.297 56.544 -0.247 RESID 13 (L): CB 42.221 42.221 42.295 -0.074 RESID 13 (L): H 7.405 7.405 7.382 0.023 RESID 14 (L): N 121.588 121.588 120.985 0.603 RESID 14 (L): HA 4.229 4.229 3.993 0.236 RESID 14 (L): CA 56.314 56.314 57.600 -1.286 RESID 14 (L): CB 42.156 42.156 41.841 0.315 RESID 14 (L): H 8.152 8.152 7.650 0.502 RESID 15 (I): N 124.062 124.062 121.403 2.659 RESID 15 (I): HA 3.505 3.505 3.747 -0.242 RESID 15 (I): CA 65.938 65.938 67.082 -1.144 RESID 15 (I): CB 37.441 37.441 35.080 2.361 RESID 15 (I): H 8.053 8.053 7.793 0.260 RESID 16 (P): HA 4.110 4.110 4.275 -0.165 RESID 16 (P): C 177.481 177.481 178.930 -1.449 RESID 16 (P): CA 66.636 66.636 65.758 0.878 RESID 16 (P): CB 31.007 31.007 30.973 0.034 RESID 17 (C): N 113.246 113.246 117.561 -4.315 RESID 17 (C): HA 3.931 3.931 3.886 0.045 RESID 17 (C): C 177.471 177.471 176.810 0.661 RESID 17 (C): CA 64.467 64.467 64.382 0.085 RESID 17 (C): CB 26.898 26.898 27.586 -0.688 RESID 17 (C): H 7.212 7.212 7.371 -0.159 RESID 18 (V): N 121.584 121.584 119.266 2.318 RESID 18 (V): HA 3.549 3.549 3.793 -0.244 RESID 18 (V): CA 66.975 66.975 64.891 2.084 RESID 18 (V): CB 31.769 31.769 31.571 0.198 RESID 18 (V): H 8.430 8.430 7.872 0.558 RESID 19 (L): N 121.697 121.697 121.884 -0.187 RESID 19 (L): HA 3.958 3.958 3.935 0.023 RESID 19 (L): C 178.109 178.109 178.570 -0.461 RESID 19 (L): CA 58.271 58.271 58.381 -0.110 RESID 19 (L): CB 41.971 41.971 41.877 0.094 RESID 19 (L): H 8.236 8.236 7.539 0.697 RESID 20 (I): N 116.592 116.592 118.218 -1.626 RESID 20 (I): HA 3.617 3.617 3.596 0.021 RESID 20 (I): C 176.990 176.990 178.520 -1.530 RESID 20 (I): CA 65.162 65.162 64.345 0.817 RESID 20 (I): CB 37.441 37.441 36.163 1.278 RESID 20 (I): H 8.316 8.316 8.359 -0.043 RESID 21 (S): N 115.835 115.835 115.302 0.533 RESID 21 (S): HA 4.054 4.054 4.056 -0.002 RESID 21 (S): C 176.114 176.114 176.568 -0.454 RESID 21 (S): CA 63.600 63.600 61.886 1.714 RESID 21 (S): H 7.764 7.764 7.784 -0.020 RESID 22 (A): N 122.587 122.587 124.353 -1.766 RESID 22 (A): HA 3.957 3.957 4.064 -0.107 RESID 22 (A): CA 56.071 56.071 54.997 1.074 RESID 22 (A): CB 18.245 18.245 18.146 0.099 RESID 22 (A): H 8.242 8.242 7.827 0.415 RESID 23 (L): HA 3.934 3.934 3.892 0.042 RESID 23 (L): CA 58.245 58.245 57.341 0.904 RESID 24 (A): N 119.601 119.601 121.649 -2.048 RESID 24 (A): HA 3.945 3.945 4.012 -0.067 RESID 24 (A): C 178.759 178.759 179.211 -0.452 RESID 24 (A): CA 55.452 55.452 54.965 0.487 RESID 24 (A): CB 18.309 18.309 17.960 0.349 RESID 24 (A): H 8.324 8.324 8.153 0.171 RESID 25 (L): N 116.470 116.470 120.431 -3.961 RESID 25 (L): HA 3.955 3.955 3.812 0.143 RESID 25 (L): C 178.370 178.370 178.587 -0.217 RESID 25 (L): CA 58.173 58.173 57.970 0.203 RESID 25 (L): CB 41.952 41.952 41.937 0.015 RESID 25 (L): H 8.063 8.063 7.441 0.622 RESID 26 (L): N 112.846 112.846 118.447 -5.601 RESID 26 (L): HA 4.048 4.048 3.977 0.071 RESID 26 (L): C 178.264 178.264 178.915 -0.651 RESID 26 (L): CA 58.232 58.232 58.284 -0.052 RESID 26 (L): CB 42.116 42.116 42.123 -0.007 RESID 26 (L): H 8.096 8.096 7.507 0.589 RESID 27 (V): N 114.825 114.825 118.182 -3.357 RESID 27 (V): HA 3.560 3.560 3.869 -0.309 RESID 27 (V): CA 66.180 66.180 65.523 0.657 RESID 27 (V): CB 31.662 31.662 32.152 -0.490 RESID 27 (V): H 7.901 7.901 7.511 0.390 RESID 28 (F): N 116.056 116.056 119.194 -3.138 RESID 28 (F): HA 4.268 4.268 4.106 0.162 RESID 28 (F): C 176.498 176.498 178.017 -1.519 RESID 28 (F): CA 60.731 60.731 61.517 -0.786 RESID 28 (F): CB 38.365 38.365 38.604 -0.239 RESID 28 (F): H 7.951 7.951 8.469 -0.518 RESID 29 (L): N 116.753 116.753 116.173 0.580 RESID 29 (L): HA 4.335 4.335 4.219 0.116 RESID 29 (L): C 176.971 176.971 176.581 0.390 RESID 29 (L): CA 55.598 55.598 56.926 -1.328 RESID 29 (L): CB 41.956 41.956 42.593 -0.636 RESID 29 (L): H 7.923 7.923 8.180 -0.257 RESID 30 (L): N 119.945 119.945 118.811 1.134 RESID 30 (L): HA 4.419 4.419 4.809 -0.390 RESID 30 (L): CA 54.251 54.251 51.039 3.212 RESID 30 (L): CB 41.985 41.985 43.534 -1.549 RESID 30 (L): H 7.463 7.463 7.282 0.181 RESID 31 (P): HA 4.483 4.483 4.617 -0.134 RESID 31 (P): C 176.353 176.353 176.070 0.283 RESID 31 (P): CA 63.133 63.133 62.661 0.472 RESID 31 (P): CB 31.189 31.189 30.656 0.533 RESID 32 (A): N 123.652 123.652 125.050 -1.398 RESID 32 (A): HA 4.242 4.242 4.077 0.165 RESID 32 (A): C 177.196 177.196 177.264 -0.068 RESID 32 (A): CA 52.857 52.857 53.025 -0.168 RESID 32 (A): CB 19.335 19.335 19.293 0.042 RESID 32 (A): H 8.195 8.195 7.748 0.447 RESID 33 (D): N 118.001 118.001 116.272 1.729 RESID 33 (D): HA 4.553 4.553 4.342 0.211 RESID 33 (D): C 176.625 176.625 176.096 0.529 RESID 33 (D): CA 54.352 54.352 55.089 -0.737 RESID 33 (D): CB 41.214 41.214 39.552 1.662 RESID 33 (D): H 8.239 8.239 8.546 -0.307 RESID 34 (S): N 115.720 115.720 113.666 2.054 RESID 34 (S): HA 4.293 4.293 4.491 -0.198 RESID 34 (S): C 175.478 175.478 175.220 0.258 RESID 34 (S): CA 60.288 60.288 59.310 0.978 RESID 34 (S): CB 63.500 63.500 63.945 -0.445 RESID 34 (S): H 8.172 8.172 8.297 -0.125 RESID 35 (G): N 109.872 109.872 108.757 1.115 RESID 35 (G): C 175.245 175.245 175.218 0.027 RESID 35 (G): CA 46.463 46.463 45.060 1.403 RESID 35 (G): H 8.473 8.473 7.839 0.634 RESID 36 (E): N 121.668 121.668 120.777 0.891 RESID 36 (E): HA 4.185 4.185 3.938 0.247 RESID 36 (E): CA 58.361 58.361 59.747 -1.386 RESID 36 (E): CB 29.664 29.664 29.483 0.181 RESID 36 (E): H 8.240 8.240 8.711 -0.471 RESID 37 (K): N 124.380 124.380 119.932 4.448 RESID 37 (K): HA 3.934 3.934 4.037 -0.103 RESID 37 (K): CA 58.205 58.205 58.994 -0.789 RESID 37 (K): CB 31.843 31.843 31.932 -0.089 RESID 37 (K): H 8.433 8.433 8.170 0.263 RESID 38 (I): N 116.747 116.747 117.602 -0.855 RESID 38 (I): HA 3.696 3.696 3.852 -0.156 RESID 38 (I): CA 64.800 64.800 63.370 1.430 RESID 38 (I): CB 37.774 37.774 37.889 -0.115 RESID 38 (I): H 8.249 8.249 7.572 0.677 RESID 39 (S): N 115.805 115.805 116.755 -0.950 RESID 39 (S): HA 4.027 4.027 4.207 -0.180 RESID 39 (S): C 176.123 176.123 177.033 -0.910 RESID 39 (S): CA 63.514 63.514 62.199 1.315 RESID 39 (S): H 8.136 8.136 7.710 0.426 RESID 40 (L): N 121.327 121.327 119.568 1.759 RESID 40 (L): HA 3.966 3.966 4.265 -0.299 RESID 40 (L): C 178.392 178.392 178.740 -0.348 RESID 40 (L): CA 58.256 58.256 57.234 1.022 RESID 40 (L): CB 41.909 41.909 41.575 0.334 RESID 40 (L): H 8.228 8.228 8.408 -0.180 RESID 41 (G): N 107.044 107.044 108.758 -1.714 RESID 41 (G): CA 48.005 48.005 47.205 0.800 RESID 41 (G): H 8.482 8.482 7.696 0.786 RESID 42 (I): HA 3.661 3.661 3.898 -0.237 RESID 42 (I): CA 65.217 65.217 63.561 1.656 RESID 43 (T): N 117.322 117.322 117.764 -0.442 RESID 43 (T): HA 3.625 3.625 3.913 -0.288 RESID 43 (T): C 175.995 175.995 176.390 -0.395 RESID 43 (T): CA 68.666 68.666 67.983 0.683 RESID 43 (T): H 8.011 8.011 7.525 0.486 RESID 44 (V): N 123.833 123.833 121.068 2.765 RESID 44 (V): HA 3.569 3.569 3.847 -0.278 RESID 44 (V): C 178.191 178.191 177.226 0.965 RESID 44 (V): CA 67.248 67.248 65.353 1.895 RESID 44 (V): CB 31.576 31.576 31.409 0.167 RESID 44 (V): H 8.278 8.278 8.036 0.242 RESID 45 (L): N 118.865 118.865 120.930 -2.065 RESID 45 (L): HA 4.048 4.048 4.073 -0.025 RESID 45 (L): C 180.075 180.075 178.509 1.566 RESID 45 (L): CA 58.717 58.717 58.016 0.701 RESID 45 (L): CB 41.974 41.974 41.925 0.049 RESID 45 (L): H 8.038 8.038 7.307 0.731 RESID 46 (L): N 120.099 120.099 118.898 1.201 RESID 46 (L): HA 3.982 3.982 4.141 -0.159 RESID 46 (L): C 178.433 178.433 178.689 -0.256 RESID 46 (L): CA 58.396 58.396 57.583 0.813 RESID 46 (L): CB 41.968 41.968 41.967 0.001 RESID 46 (L): H 8.887 8.887 8.442 0.445 RESID 47 (S): N 115.346 115.346 115.583 -0.237 RESID 47 (S): HA 4.046 4.046 4.306 -0.260 RESID 47 (S): CA 63.653 63.653 61.762 1.891 RESID 47 (S): CB 63.274 63.274 63.185 0.089 RESID 47 (S): H 8.128 8.128 8.330 -0.202 RESID 48 (L): HA 3.956 3.956 4.384 -0.428 RESID 48 (L): C 178.008 178.008 178.583 -0.575 RESID 48 (L): CA 58.397 58.397 57.908 0.489 RESID 48 (L): CB 41.888 41.888 41.968 -0.080 RESID 49 (T): N 115.799 115.799 114.165 1.634 RESID 49 (T): HA 3.725 3.725 4.084 -0.359 RESID 49 (T): C 175.952 175.952 176.649 -0.697 RESID 49 (T): CA 68.782 68.782 66.335 2.447 RESID 49 (T): H 8.267 8.267 7.730 0.537 RESID 50 (V): N 118.667 118.667 120.959 -2.292 RESID 50 (V): HA 3.511 3.511 3.641 -0.130 RESID 50 (V): C 177.285 177.285 177.669 -0.384 RESID 50 (V): CA 67.360 67.360 66.960 0.400 RESID 50 (V): CB 31.662 31.662 31.730 -0.067 RESID 50 (V): H 8.178 8.178 7.464 0.714 RESID 51 (F): N 118.529 118.529 118.743 -0.214 RESID 51 (F): HA 4.150 4.150 4.152 -0.002 RESID 51 (F): C 177.051 177.051 177.839 -0.788 RESID 51 (F): CA 61.907 61.907 61.980 -0.073 RESID 51 (F): H 8.255 8.255 7.748 0.507 RESID 52 (M): N 116.331 116.331 119.231 -2.900 RESID 52 (M): HA 4.128 4.128 4.008 0.120 RESID 52 (M): C 178.115 178.115 177.909 0.206 RESID 52 (M): CA 58.882 58.882 59.394 -0.512 RESID 52 (M): CB 31.930 31.930 32.474 -0.544 RESID 52 (M): H 8.408 8.408 8.924 -0.516 RESID 53 (L): N 119.984 119.984 120.530 -0.546 RESID 53 (L): HA 3.975 3.975 3.993 -0.018 RESID 53 (L): C 178.244 178.244 179.393 -1.149 RESID 53 (L): CA 58.144 58.144 58.249 -0.105 RESID 53 (L): CB 42.116 42.116 41.204 0.912 RESID 53 (L): H 8.099 8.099 7.649 0.450 RESID 54 (L): N 118.145 118.145 119.673 -1.528 RESID 54 (L): HA 3.978 3.978 4.058 -0.080 RESID 54 (L): C 178.026 178.026 179.333 -1.307 RESID 54 (L): CA 58.259 58.259 58.042 0.217 RESID 54 (L): CB 42.116 42.116 41.097 1.019 RESID 54 (L): H 8.040 8.040 7.539 0.501 RESID 55 (V): N 117.236 117.236 118.338 -1.102 RESID 55 (V): HA 3.422 3.422 3.747 -0.325 RESID 55 (V): C 177.370 177.370 178.310 -0.940 RESID 55 (V): CA 66.793 66.793 65.457 1.337 RESID 55 (V): CB 31.930 31.930 30.369 1.561 RESID 55 (V): H 8.061 8.061 7.672 0.389 RESID 56 (A): N 119.488 119.488 121.248 -1.760 RESID 56 (A): HA 3.953 3.953 4.120 -0.167 RESID 56 (A): C 178.769 178.769 178.395 0.374 RESID 56 (A): CA 54.712 54.712 54.456 0.256 RESID 56 (A): CB 18.659 18.659 18.550 0.109 RESID 56 (A): H 7.961 7.961 8.123 -0.162 RESID 57 (E): N 113.390 113.390 119.480 -6.090 RESID 57 (E): HA 4.263 4.263 4.112 0.151 RESID 57 (E): C 177.300 177.300 178.572 -1.272 RESID 57 (E): CA 57.203 57.203 58.876 -1.673 RESID 57 (E): CB 29.578 29.578 29.779 -0.201 RESID 57 (E): H 7.618 7.618 7.677 -0.059 RESID 58 (I): N 113.877 113.877 113.800 0.077 RESID 58 (I): HA 4.176 4.176 3.994 0.182 RESID 58 (I): C 175.556 175.556 176.742 -1.186 RESID 58 (I): CA 61.911 61.911 63.123 -1.212 RESID 58 (I): CB 38.515 38.515 38.625 -0.110 RESID 58 (I): H 7.676 7.676 7.597 0.079 RESID 59 (M): N 120.029 120.029 119.828 0.201 RESID 59 (M): HA 4.567 4.567 5.017 -0.450 RESID 59 (M): CA 54.317 54.317 51.566 2.751 RESID 59 (M): CB 33.005 33.005 31.749 1.256 RESID 59 (M): H 7.640 7.640 7.522 0.118 RESID 60 (P): HA 4.465 4.465 4.577 -0.112 RESID 60 (P): C 176.874 176.874 176.457 0.417 RESID 60 (P): CA 63.525 63.525 62.547 0.979 RESID 60 (P): CB 31.232 31.232 32.526 -1.294 RESID 61 (S): N 115.199 115.199 112.364 2.835 RESID 61 (S): HA 4.476 4.476 4.776 -0.300 RESID 61 (S): C 174.979 174.979 174.029 0.950 RESID 61 (S): CA 58.527 58.527 58.413 0.114 RESID 61 (S): CB 63.554 63.554 63.879 -0.325 RESID 61 (S): H 8.313 8.313 8.407 -0.094 RESID 62 (T): N 114.342 114.342 114.164 0.178 RESID 62 (T): HA 4.407 4.407 4.586 -0.179 RESID 62 (T): C 174.765 174.765 175.365 -0.600 RESID 62 (T): CA 61.995 61.995 62.560 -0.565 RESID 62 (T): H 8.023 8.023 8.019 0.004 RESID 63 (S): N 116.548 116.548 118.233 -1.685 RESID 63 (S): HA 4.404 4.404 4.534 -0.130 RESID 63 (S): C 174.351 174.351 173.705 0.646 RESID 63 (S): CA 58.748 58.748 58.580 0.168 RESID 63 (S): CB 63.992 63.992 64.032 -0.040 RESID 63 (S): H 8.190 8.190 8.150 0.040 RESID 64 (D): N 121.604 121.604 121.064 0.540 RESID 64 (D): HA 4.504 4.504 4.708 -0.204 RESID 64 (D): C 176.016 176.016 175.209 0.807 RESID 64 (D): CA 54.587 54.587 53.323 1.264 RESID 64 (D): CB 41.293 41.293 40.892 0.401 RESID 64 (D): H 8.166 8.166 8.267 -0.101 RESID 65 (S): N 114.720 114.720 118.714 -3.994 RESID 65 (S): HA 4.429 4.429 4.429 0.000 RESID 65 (S): C 174.398 174.398 174.304 0.094 RESID 65 (S): CA 58.612 58.612 58.898 -0.285 RESID 65 (S): CB 63.992 63.992 63.086 0.907 RESID 65 (S): H 8.022 8.022 8.628 -0.606 RESID 66 (S): N 117.939 117.939 121.654 -3.715 RESID 66 (S): HA 4.684 4.684 4.718 -0.034 RESID 66 (S): CA 57.401 57.401 57.036 0.365 RESID 66 (S): CB 64.027 64.027 63.790 0.237 RESID 66 (S): H 8.149 8.149 8.240 -0.091 RESID 67 (P): HA 4.373 4.373 4.715 -0.342 RESID 67 (P): C 177.094 177.094 176.267 0.827 RESID 67 (P): CA 63.920 63.920 63.011 0.909 RESID 67 (P): CB 31.275 31.275 32.834 -1.559 RESID 68 (S): N 115.315 115.315 119.204 -3.889 RESID 68 (S): HA 4.437 4.437 4.425 0.012 RESID 68 (S): C 175.206 175.206 175.945 -0.739 RESID 68 (S): CA 58.830 58.830 59.717 -0.887 RESID 68 (S): CB 63.768 63.768 64.118 -0.350 RESID 68 (S): H 8.083 8.083 8.561 -0.478 RESID 69 (I): N 122.021 122.021 123.348 -1.327 RESID 69 (I): HA 3.947 3.947 4.091 -0.144 RESID 69 (I): C 177.493 177.493 176.789 0.704 RESID 69 (I): CA 64.525 64.525 63.669 0.856 RESID 69 (I): CB 37.602 37.602 38.142 -0.540 RESID 69 (I): H 8.452 8.452 8.622 -0.170 RESID 70 (A): N 122.217 122.217 123.733 -1.516 RESID 70 (A): HA 3.964 3.964 3.967 -0.003 RESID 70 (A): C 179.564 179.564 179.477 0.087 RESID 70 (A): CA 55.603 55.603 55.460 0.143 RESID 70 (A): CB 18.255 18.255 17.610 0.645 RESID 70 (A): H 8.286 8.286 8.376 -0.090 RESID 71 (Q): N 116.578 116.578 117.125 -0.547 RESID 71 (Q): HA 3.954 3.954 4.113 -0.159 RESID 71 (Q): CA 59.229 59.229 59.087 0.142 RESID 71 (Q): CB 28.648 28.648 28.165 0.483 RESID 71 (Q): H 7.934 7.934 8.880 -0.946 RESID 72 (Y): N 120.219 120.219 120.084 0.135 RESID 72 (Y): HA 4.191 4.191 4.390 -0.199 RESID 72 (Y): C 179.414 179.414 178.306 1.108 RESID 72 (Y): CA 61.653 61.653 60.524 1.129 RESID 72 (Y): CB 38.376 38.376 38.710 -0.334 RESID 72 (Y): H 8.240 8.240 7.564 0.676 RESID 73 (F): N 118.274 118.274 120.034 -1.760 RESID 73 (F): HA 4.168 4.168 4.248 -0.080 RESID 73 (F): C 177.647 177.647 177.395 0.252 RESID 73 (F): CA 61.315 61.315 61.539 -0.224 RESID 73 (F): CB 38.365 38.365 39.410 -1.045 RESID 73 (F): H 8.366 8.366 8.930 -0.564 RESID 74 (A): N 121.474 121.474 121.596 -0.122 RESID 74 (A): HA 3.861 3.861 4.062 -0.201 RESID 74 (A): C 179.197 179.197 178.959 0.238 RESID 74 (A): CA 55.902 55.902 55.391 0.511 RESID 74 (A): CB 18.689 18.689 18.384 0.305 RESID 74 (A): H 8.576 8.576 8.402 0.174 RESID 75 (S): N 111.824 111.824 113.815 -1.991 RESID 75 (S): HA 4.009 4.009 4.110 -0.101 RESID 75 (S): CA 63.448 63.448 61.289 2.159 RESID 75 (S): H 8.232 8.232 7.889 0.343 RESID 76 (T): N 115.733 115.733 119.456 -3.723 RESID 76 (T): HA 3.444 3.444 4.308 -0.864 RESID 76 (T): C 176.476 176.476 176.258 0.218 RESID 76 (T): CA 67.971 67.971 67.264 0.707 RESID 76 (T): H 8.184 8.184 7.567 0.617 RESID 77 (M): N 119.747 119.747 121.799 -2.052 RESID 77 (M): HA 4.054 4.054 4.023 0.031 RESID 77 (M): CA 59.326 59.326 59.108 0.217 RESID 77 (M): CB 31.995 31.995 32.390 -0.395 RESID 77 (M): H 8.169 8.169 7.529 0.640 RESID 78 (I): N 119.328 119.328 119.911 -0.583 RESID 78 (I): HA 3.478 3.478 3.640 -0.162 RESID 78 (I): CA 65.845 65.845 65.399 0.446 RESID 78 (I): CB 37.387 37.387 37.708 -0.321 RESID 78 (I): H 8.203 8.203 7.472 0.731 RESID 79 (I): N 119.686 119.686 119.639 0.047 RESID 79 (I): HA 3.686 3.686 3.731 -0.045 RESID 79 (I): C 178.115 178.115 177.930 0.185 RESID 79 (I): CA 66.007 66.007 64.608 1.400 RESID 79 (I): CB 37.386 37.386 38.135 -0.749 RESID 79 (I): H 8.162 8.162 7.357 0.805 RESID 80 (V): N 118.126 118.126 118.817 -0.691 RESID 80 (V): HA 3.675 3.675 3.537 0.138 RESID 80 (V): CA 67.149 67.149 66.469 0.680 RESID 80 (V): CB 31.511 31.511 30.810 0.701 RESID 80 (V): H 8.425 8.425 8.459 -0.034 RESID 81 (G): N 107.212 107.212 108.500 -1.288 RESID 81 (G): C 174.948 174.948 176.198 -1.250 RESID 81 (G): CA 48.004 48.004 47.131 0.873 RESID 81 (G): H 8.672 8.672 8.049 0.623 RESID 82 (L): N 120.130 120.130 120.583 -0.453 RESID 82 (L): HA 4.027 4.027 3.917 0.110 RESID 82 (L): C 178.413 178.413 179.044 -0.631 RESID 82 (L): CA 58.221 58.221 57.471 0.750 RESID 82 (L): CB 42.275 42.275 41.379 0.896 RESID 82 (L): H 8.692 8.692 7.652 1.040 RESID 83 (S): N 115.749 115.749 115.073 0.676 RESID 83 (S): HA 4.034 4.034 4.097 -0.063 RESID 83 (S): CA 63.693 63.693 62.198 1.495 RESID 83 (S): H 8.132 8.132 7.548 0.584 RESID 84 (V): N 121.493 121.493 121.127 0.366 RESID 84 (V): HA 3.558 3.558 3.839 -0.281 RESID 84 (V): CA 67.677 67.677 64.891 2.786 RESID 84 (V): H 8.689 8.689 7.550 1.139 RESID 85 (V): N 116.720 116.720 120.023 -3.303 RESID 85 (V): HA 3.441 3.441 3.598 -0.157 RESID 85 (V): C 177.476 177.476 177.863 -0.387 RESID 85 (V): CA 67.544 67.544 66.964 0.580 RESID 85 (V): CB 31.383 31.383 31.254 0.129 RESID 85 (V): H 8.454 8.454 7.219 1.235 RESID 86 (V): N 118.694 118.694 119.191 -0.497 RESID 86 (V): HA 3.358 3.358 3.585 -0.227 RESID 86 (V): C 177.915 177.915 177.874 0.041 RESID 86 (V): CA 67.618 67.618 67.073 0.544 RESID 86 (V): CB 31.823 31.823 31.064 0.759 RESID 86 (V): H 7.899 7.899 7.728 0.171 RESID 87 (T): N 115.939 115.939 114.132 1.807 RESID 87 (T): HA 3.614 3.614 3.767 -0.153 RESID 87 (T): C 175.144 175.144 176.578 -1.434 RESID 87 (T): CA 68.841 68.841 66.335 2.506 RESID 87 (T): H 7.771 7.771 7.644 0.127 RESID 88 (V): N 119.727 119.727 122.488 -2.761 RESID 88 (V): HA 3.510 3.510 3.511 -0.001 RESID 88 (V): C 177.125 177.125 178.167 -1.042 RESID 88 (V): CA 67.571 67.571 65.964 1.607 RESID 88 (V): CB 31.587 31.587 31.532 0.055 RESID 88 (V): H 8.106 8.106 7.372 0.734 RESID 89 (I): N 119.106 119.106 119.088 0.018 RESID 89 (I): HA 3.971 3.971 3.530 0.441 RESID 89 (I): C 177.874 177.874 178.126 -0.252 RESID 89 (I): CA 64.454 64.454 63.858 0.596 RESID 89 (I): CB 37.881 37.881 36.369 1.512 RESID 89 (I): H 8.406 8.406 7.440 0.966 RESID 90 (V): N 118.919 118.919 118.874 0.045 RESID 90 (V): HA 3.825 3.825 3.551 0.274 RESID 90 (V): CA 64.469 64.469 66.521 -2.052 RESID 90 (V): H 8.144 8.144 8.130 0.014 RESID 91 (L): N 120.214 120.214 119.877 0.337 RESID 91 (L): HA 4.276 4.276 3.981 0.295 RESID 91 (L): CA 56.450 56.450 57.129 -0.679 RESID 91 (L): CB 42.156 42.156 41.628 0.528 RESID 91 (L): H 8.103 8.103 7.303 0.800 RESID 92 (Q): HA 4.218 4.218 3.803 0.415 RESID 92 (Q): C 175.901 175.901 178.354 -2.453 RESID 92 (Q): CA 57.581 57.581 58.648 -1.067 RESID 92 (Q): CB 29.610 29.610 28.434 1.175 RESID 93 (Y): N 119.718 119.718 116.996 2.722 RESID 93 (Y): HA 4.349 4.349 4.180 0.169 RESID 93 (Y): C 176.629 176.629 178.076 -1.447 RESID 93 (Y): CA 59.972 59.972 61.173 -1.201 RESID 93 (Y): CB 39.004 39.004 38.543 0.461 RESID 93 (Y): H 8.100 8.100 7.361 0.739 RESID 94 (H): N 122.371 122.371 117.251 5.120 RESID 94 (H): HA 4.572 4.572 4.636 -0.064 RESID 94 (H): CA 56.222 56.222 54.950 1.272 RESID 94 (H): CB 29.778 29.778 29.268 0.510 RESID 94 (H): H 8.060 8.060 7.685 0.375 RESID 95 (H): N 121.349 121.349 122.908 -1.559 RESID 95 (H): HA 4.550 4.550 4.765 -0.215 RESID 95 (H): CA 56.096 56.096 55.579 0.517 RESID 95 (H): CB 29.769 29.769 30.194 -0.425 RESID 95 (H): H 8.232 8.232 8.407 -0.175 RESID 96 (H): HA 4.558 4.558 4.772 -0.214 RESID 96 (H): C 173.576 173.576 173.850 -0.274 RESID 96 (H): CA 55.461 55.461 55.300 0.161 RESID 96 (H): CB 29.778 29.778 29.176 0.602 RESID 97 (D): N 123.696 123.696 127.477 -3.781 RESID 97 (D): HA 4.826 4.826 4.915 -0.089 RESID 97 (D): CA 52.867 52.867 51.575 1.292 RESID 97 (D): CB 41.132 41.132 41.968 -0.836 RESID 97 (D): H 8.285 8.285 8.595 -0.310 RESID 98 (P): HA 4.370 4.370 4.449 -0.079 RESID 98 (P): C 176.796 176.796 176.215 0.581 RESID 98 (P): CA 64.012 64.012 62.662 1.350 RESID 98 (P): CB 31.823 31.823 32.346 -0.523 RESID 99 (D): N 119.137 119.137 118.176 0.961 RESID 99 (D): HA 4.601 4.601 4.800 -0.199 RESID 99 (D): C 176.763 176.763 176.448 0.315 RESID 99 (D): CA 54.341 54.341 53.916 0.425 RESID 99 (D): CB 41.050 41.050 42.070 -1.020 RESID 99 (D): H 8.259 8.259 8.424 -0.165 RESID 100 (G): N 108.744 108.744 109.066 -0.322 RESID 100 (G): C 175.056 175.056 173.515 1.541 RESID 100 (G): CA 45.867 45.867 46.072 -0.205 RESID 100 (G): H 8.155 8.155 8.684 -0.529 RESID 101 (G): N 108.800 108.800 110.391 -1.591 RESID 101 (G): C 174.526 174.526 173.367 1.159 RESID 101 (G): CA 45.784 45.784 45.209 0.575 RESID 101 (G): H 8.317 8.317 8.426 -0.109 RESID 102 (E): N 120.334 120.334 118.483 1.851 RESID 102 (E): HA 4.295 4.295 4.526 -0.231 RESID 102 (E): C 177.160 177.160 175.756 1.404 RESID 102 (E): CA 56.936 56.936 55.328 1.608 RESID 102 (E): CB 30.003 30.003 30.503 -0.500 RESID 102 (E): H 8.355 8.355 8.081 0.274 RESID 103 (G): N 109.395 109.395 110.548 -1.153 RESID 103 (G): C 174.905 174.905 174.109 0.796 RESID 103 (G): CA 45.673 45.673 45.115 0.558 RESID 103 (G): H 8.446 8.446 8.606 -0.160 RESID 104 (G): N 108.542 108.542 110.819 -2.277 RESID 104 (G): C 174.905 174.905 173.753 1.152 RESID 104 (G): CA 45.641 45.641 45.428 0.213 RESID 104 (G): H 8.235 8.235 8.390 -0.155 RESID 105 (G): N 108.542 108.542 107.731 0.811 RESID 105 (G): C 174.526 174.526 172.768 1.758 RESID 105 (G): CA 45.653 45.653 44.206 1.447 RESID 105 (G): H 8.235 8.235 7.817 0.418 RESID 106 (E): N 120.310 120.310 118.240 2.070 RESID 106 (E): HA 4.251 4.251 4.632 -0.381 RESID 106 (E): C 177.363 177.363 177.430 -0.067 RESID 106 (E): CA 57.441 57.441 55.510 1.931 RESID 106 (E): CB 29.610 29.610 32.692 -3.082 RESID 106 (E): H 8.380 8.380 8.174 0.206 RESID 107 (G): N 108.339 108.339 109.676 -1.337 RESID 107 (G): C 175.755 175.755 175.938 -0.183 RESID 107 (G): CA 46.427 46.427 47.185 -0.758 RESID 107 (G): H 8.317 8.317 8.766 -0.449 RESID 108 (I): N 120.595 120.595 121.471 -0.876 RESID 108 (I): HA 3.949 3.949 3.622 0.327 RESID 108 (I): C 176.816 176.816 177.369 -0.553 RESID 108 (I): CA 65.522 65.522 65.059 0.463 RESID 108 (I): CB 37.484 37.484 37.508 -0.024 RESID 108 (I): H 8.099 8.099 8.327 -0.228 RESID 109 (D): N 121.592 121.592 119.021 2.571 RESID 109 (D): HA 4.317 4.317 4.436 -0.119 RESID 109 (D): C 176.972 176.972 178.814 -1.842 RESID 109 (D): CA 57.157 57.157 57.439 -0.282 RESID 109 (D): CB 39.868 39.868 39.940 -0.072 RESID 109 (D): H 8.234 8.234 8.398 -0.164 RESID 110 (R): N 118.062 118.062 119.640 -1.578 RESID 110 (R): HA 4.014 4.014 4.182 -0.168 RESID 110 (R): C 176.625 176.625 178.687 -2.062 RESID 110 (R): CA 59.739 59.739 58.472 1.266 RESID 110 (R): CB 30.115 30.115 30.110 0.005 RESID 110 (R): H 7.788 7.788 7.630 0.158 RESID 111 (L): N 120.157 120.157 121.880 -1.723 RESID 111 (L): HA 3.941 3.941 4.095 -0.154 RESID 111 (L): CA 58.442 58.442 58.522 -0.080 RESID 111 (L): CB 41.974 41.974 41.963 0.011 RESID 111 (L): H 7.966 7.966 8.585 -0.619 RESID 112 (C): N 116.886 116.886 116.471 0.415 RESID 112 (C): HA 4.047 4.047 4.089 -0.042 RESID 112 (C): C 177.817 177.817 176.898 0.919 RESID 112 (C): CA 64.614 64.614 64.280 0.334 RESID 112 (C): CB 27.053 27.053 26.707 0.346 RESID 112 (C): H 8.405 8.405 8.296 0.109 RESID 113 (L): N 119.564 119.564 120.908 -1.344 RESID 113 (L): HA 4.059 4.059 4.029 0.030 RESID 113 (L): C 179.889 179.889 179.069 0.820 RESID 113 (L): CA 58.510 58.510 57.850 0.660 RESID 113 (L): CB 41.909 41.909 42.039 -0.131 RESID 113 (L): H 8.165 8.165 7.157 1.008 RESID 114 (M): N 120.780 120.780 119.204 1.576 RESID 114 (M): HA 4.058 4.058 3.982 0.076 RESID 114 (M): C 178.998 178.998 178.043 0.955 RESID 114 (M): CA 59.512 59.512 59.085 0.427 RESID 114 (M): CB 31.952 31.952 32.639 -0.687 RESID 114 (M): H 8.487 8.487 8.498 -0.011 RESID 115 (A): N 121.292 121.292 121.803 -0.511 RESID 115 (A): HA 3.991 3.991 4.108 -0.117 RESID 115 (A): C 177.967 177.967 179.280 -1.313 RESID 115 (A): CA 55.595 55.595 55.060 0.535 RESID 115 (A): CB 18.239 18.239 18.062 0.177 RESID 115 (A): H 8.650 8.650 8.158 0.492 RESID 116 (F): N 116.448 116.448 118.724 -2.276 RESID 116 (F): HA 4.160 4.160 4.288 -0.128 RESID 116 (F): C 178.156 178.156 177.527 0.629 RESID 116 (F): CA 61.427 61.427 59.919 1.508 RESID 116 (F): CB 38.386 38.386 39.063 -0.677 RESID 116 (F): H 8.643 8.643 7.888 0.755 RESID 117 (S): N 117.735 117.735 115.581 2.154 RESID 117 (S): HA 4.106 4.106 4.023 0.083 RESID 117 (S): C 176.592 176.592 176.286 0.306 RESID 117 (S): CA 63.216 63.216 62.576 0.640 RESID 117 (S): H 7.820 7.820 8.232 -0.412 RESID 118 (V): N 123.351 123.351 121.559 1.792 RESID 118 (V): HA 3.589 3.589 3.708 -0.119 RESID 118 (V): C 178.998 178.998 176.770 2.228 RESID 118 (V): CA 67.572 67.572 65.316 2.256 RESID 118 (V): CB 31.791 31.791 31.714 0.077 RESID 118 (V): H 8.564 8.564 7.377 1.187 RESID 119 (F): N 121.439 121.439 119.877 1.562 RESID 119 (F): HA 4.031 4.031 4.101 -0.070 RESID 119 (F): CA 61.672 61.672 61.295 0.377 RESID 119 (F): CB 38.397 38.397 38.677 -0.280 RESID 119 (F): H 8.683 8.683 8.119 0.564 RESID 120 (T): HA 3.727 3.727 3.617 0.110 RESID 120 (T): C 176.743 176.743 176.216 0.527 RESID 120 (T): CA 68.301 68.301 66.248 2.053 RESID 121 (I): N 118.724 118.724 122.429 -3.705 RESID 121 (I): HA 3.587 3.587 3.708 -0.121 RESID 121 (I): C 176.625 176.625 178.096 -1.471 RESID 121 (I): CA 65.501 65.501 64.099 1.402 RESID 121 (I): CB 37.452 37.452 36.850 0.602 RESID 121 (I): H 8.021 8.021 7.297 0.724 RESID 122 (I): N 119.435 119.435 119.018 0.417 RESID 122 (I): HA 3.620 3.620 3.749 -0.129 RESID 122 (I): C 177.540 177.540 178.381 -0.841 RESID 122 (I): CA 65.522 65.522 63.169 2.353 RESID 122 (I): CB 37.441 37.441 36.126 1.315 RESID 122 (I): H 7.894 7.894 8.374 -0.480 RESID 123 (C): N 116.809 116.809 119.087 -2.278 RESID 123 (C): HA 3.885 3.885 3.532 0.353 RESID 123 (C): C 177.425 177.425 176.516 0.909 RESID 123 (C): CA 64.121 64.121 64.024 0.097 RESID 123 (C): CB 26.940 26.940 27.018 -0.078 RESID 123 (C): H 8.206 8.206 7.530 0.676 RESID 124 (T): N 115.712 115.712 115.385 0.327 RESID 124 (T): HA 3.710 3.710 3.862 -0.152 RESID 124 (T): CA 68.236 68.236 66.317 1.919 RESID 124 (T): H 7.901 7.901 7.662 0.239 RESID 125 (I): N 118.755 118.755 118.650 0.105 RESID 125 (I): HA 3.717 3.717 4.029 -0.312 RESID 125 (I): CA 65.759 65.759 62.050 3.709 RESID 125 (I): CB 37.623 37.623 36.443 1.180 RESID 125 (I): H 7.939 7.939 7.507 0.432 RESID 126 (G): N 105.948 105.948 109.954 -4.006 RESID 126 (G): C 175.794 175.794 176.268 -0.474 RESID 126 (G): CA 46.427 46.427 47.270 -0.843 RESID 126 (G): H 8.383 8.383 7.430 0.953 RESID 127 (I): N 120.859 120.859 118.207 2.652 RESID 127 (I): HA 3.959 3.959 3.989 -0.030 RESID 127 (I): C 177.090 177.090 177.289 -0.199 RESID 127 (I): CA 63.120 63.120 63.680 -0.560 RESID 127 (I): CB 37.742 37.742 37.851 -0.109 RESID 127 (I): H 8.095 8.095 7.274 0.821 RESID 128 (L): N 122.601 122.601 122.062 0.539 RESID 128 (L): HA 4.118 4.118 3.995 0.123 RESID 128 (L): C 178.269 178.269 178.225 0.044 RESID 128 (L): CA 57.521 57.521 58.124 -0.603 RESID 128 (L): CB 42.130 42.130 42.341 -0.211 RESID 128 (L): H 8.373 8.373 7.347 1.026 RESID 129 (M): N 116.856 116.856 115.972 0.884 RESID 129 (M): HA 4.117 4.117 4.206 -0.089 RESID 129 (M): C 176.393 176.393 178.353 -1.960 RESID 129 (M): CA 57.183 57.183 57.737 -0.554 RESID 129 (M): H 7.992 7.992 8.255 -0.263 RESID 130 (S): N 112.314 112.314 114.659 -2.345 RESID 130 (S): HA 4.407 4.407 4.340 0.067 RESID 130 (S): C 173.598 173.598 174.568 -0.970 RESID 130 (S): CA 59.453 59.453 60.593 -1.140 RESID 130 (S): CB 63.992 63.992 63.935 0.057 RESID 130 (S): H 7.511 7.511 7.647 -0.136 RESID 131 (A): N 124.666 124.666 121.573 3.093 RESID 131 (A): HA 4.471 4.471 4.661 -0.190 RESID 131 (A): CA 51.231 51.231 50.927 0.304 RESID 131 (A): CB 18.419 18.419 19.067 -0.648 RESID 131 (A): H 7.704 7.704 7.436 0.268 RESID 132 (P): HA 4.401 4.401 4.450 -0.049 RESID 132 (P): C 176.530 176.530 176.232 0.298 RESID 132 (P): CA 64.164 64.164 63.373 0.791 RESID 132 (P): CB 31.192 31.192 31.908 -0.716 RESID 133 (N): N 114.774 114.774 118.847 -4.073 RESID 133 (N): HA 4.534 4.534 4.553 -0.019 RESID 133 (N): C 175.456 175.456 174.812 0.644 RESID 133 (N): CA 54.058 54.058 52.733 1.325 RESID 133 (N): CB 38.435 38.435 38.874 -0.439 RESID 133 (N): H 8.180 8.180 8.216 -0.036 RESID 134 (F): N 118.679 118.679 114.321 4.358 RESID 134 (F): HA 4.538 4.538 4.755 -0.217 RESID 134 (F): C 175.080 175.080 175.140 -0.060 RESID 134 (F): CA 58.653 58.653 56.982 1.671 RESID 134 (F): CB 39.594 39.594 38.970 0.624 RESID 134 (F): H 7.953 7.953 7.488 0.465 RESID 135 (V): N 115.300 115.300 116.814 -1.514 RESID 135 (V): HA 4.063 4.063 4.306 -0.243 RESID 135 (V): C 174.837 174.837 176.304 -1.467 RESID 135 (V): CA 62.330 62.330 62.029 0.301 RESID 135 (V): CB 32.947 32.947 32.549 0.398 RESID 135 (V): H 7.556 7.556 7.484 0.072 RESID 136 (E): N 121.084 121.084 120.862 0.222 RESID 136 (E): HA 4.281 4.281 4.453 -0.172 RESID 136 (E): C 174.971 174.971 175.575 -0.604 RESID 136 (E): CA 56.302 56.302 56.102 0.200 RESID 136 (E): CB 29.836 29.836 30.450 -0.614 RESID 136 (E): H 7.851 7.851 8.558 -0.707 N HA C CA CB H RESID 6 (E): -1.509 -0.154 -0.454 0.150 0.436 -0.522 RESID 7 (L): -1.682 -0.132 -0.833 0.894 0.446 0.068 RESID 8 (Y): -1.453 0.026 -0.121 -1.799 0.470 -0.406 RESID 9 (Y): -0.679 0.037 -0.033 -0.240 -0.066 -0.468 RESID 10 (G): -0.750 ----- -0.437 0.436 ----- 0.574 RESID 11 (L): -1.922 0.237 -0.205 0.133 -0.029 0.336 RESID 12 (N): -1.516 -0.016 -1.605 0.332 1.152 0.048 RESID 13 (L): -2.180 0.309 -0.294 -0.247 -0.074 0.023 RESID 14 (L): 0.603 0.236 ----- -1.286 0.315 0.502 RESID 15 (I): 2.659 -0.242 ----- -1.144 2.361 0.260 RESID 16 (P): ----- -0.165 -1.449 0.878 0.034 ----- RESID 17 (C): -4.315 0.045 0.661 0.085 -0.688 -0.159 RESID 18 (V): 2.318 -0.244 ----- 2.084 0.198 0.558 RESID 19 (L): -0.187 0.023 -0.461 -0.110 0.094 0.697 RESID 20 (I): -1.626 0.021 -1.530 0.817 1.278 -0.043 RESID 21 (S): 0.533 -0.002 -0.454 1.714 ----- -0.020 RESID 22 (A): -1.766 -0.107 ----- 1.074 0.099 0.415 RESID 23 (L): ----- 0.042 ----- 0.904 ----- ----- RESID 24 (A): -2.048 -0.067 -0.452 0.487 0.349 0.171 RESID 25 (L): -3.961 0.143 -0.217 0.203 0.015 0.622 RESID 26 (L): -5.601 0.071 -0.651 -0.052 -0.007 0.589 RESID 27 (V): -3.357 -0.309 ----- 0.657 -0.490 0.390 RESID 28 (F): -3.138 0.162 -1.519 -0.786 -0.239 -0.518 RESID 29 (L): 0.580 0.116 0.390 -1.328 -0.636 -0.257 RESID 30 (L): 1.134 -0.390 ----- 3.212 -1.549 0.181 RESID 31 (P): ----- -0.134 0.283 0.472 0.533 ----- RESID 32 (A): -1.398 0.165 -0.068 -0.168 0.042 0.447 RESID 33 (D): 1.729 0.211 0.529 -0.737 1.662 -0.307 RESID 34 (S): 2.054 -0.198 0.258 0.978 -0.445 -0.125 RESID 35 (G): 1.115 ----- 0.027 1.403 ----- 0.634 RESID 36 (E): 0.891 0.247 ----- -1.386 0.181 -0.471 RESID 37 (K): 4.448 -0.103 ----- -0.789 -0.089 0.263 RESID 38 (I): -0.855 -0.156 ----- 1.430 -0.115 0.677 RESID 39 (S): -0.950 -0.180 -0.910 1.315 ----- 0.426 RESID 40 (L): 1.759 -0.299 -0.348 1.022 0.334 -0.180 RESID 41 (G): -1.714 ----- ----- 0.800 ----- 0.786 RESID 42 (I): ----- -0.237 ----- 1.656 ----- ----- RESID 43 (T): -0.442 -0.288 -0.395 0.683 ----- 0.486 RESID 44 (V): 2.765 -0.278 0.965 1.895 0.167 0.242 RESID 45 (L): -2.065 -0.025 1.566 0.701 0.049 0.731 RESID 46 (L): 1.201 -0.159 -0.256 0.813 0.001 0.445 RESID 47 (S): -0.237 -0.260 ----- 1.891 0.089 -0.202 RESID 48 (L): ----- -0.428 -0.575 0.489 -0.080 ----- RESID 49 (T): 1.634 -0.359 -0.697 2.447 ----- 0.537 RESID 50 (V): -2.292 -0.130 -0.384 0.400 -0.067 0.714 RESID 51 (F): -0.214 -0.002 -0.788 -0.073 ----- 0.507 RESID 52 (M): -2.900 0.120 0.206 -0.512 -0.544 -0.516 RESID 53 (L): -0.546 -0.018 -1.149 -0.105 0.912 0.450 RESID 54 (L): -1.528 -0.080 -1.307 0.217 1.019 0.501 RESID 55 (V): -1.102 -0.325 -0.940 1.337 1.561 0.389 RESID 56 (A): -1.760 -0.167 0.374 0.256 0.109 -0.162 RESID 57 (E): -6.090 0.151 -1.272 -1.673 -0.201 -0.059 RESID 58 (I): 0.077 0.182 -1.186 -1.212 -0.110 0.079 RESID 59 (M): 0.201 -0.450 ----- 2.751 1.256 0.118 RESID 60 (P): ----- -0.112 0.417 0.979 -1.294 ----- RESID 61 (S): 2.835 -0.300 0.950 0.114 -0.325 -0.094 RESID 62 (T): 0.178 -0.179 -0.600 -0.565 ----- 0.004 RESID 63 (S): -1.685 -0.130 0.646 0.168 -0.040 0.040 RESID 64 (D): 0.540 -0.204 0.807 1.264 0.401 -0.101 RESID 65 (S): -3.994 0.000 0.094 -0.285 0.907 -0.606 RESID 66 (S): -3.715 -0.034 ----- 0.365 0.237 -0.091 RESID 67 (P): ----- -0.342 0.827 0.909 -1.559 ----- RESID 68 (S): -3.889 0.012 -0.739 -0.887 -0.350 -0.478 RESID 69 (I): -1.327 -0.144 0.704 0.856 -0.540 -0.170 RESID 70 (A): -1.516 -0.003 0.087 0.143 0.645 -0.090 RESID 71 (Q): -0.547 -0.159 ----- 0.142 0.483 -0.946 RESID 72 (Y): 0.135 -0.199 1.108 1.129 -0.334 0.676 RESID 73 (F): -1.760 -0.080 0.252 -0.224 -1.045 -0.564 RESID 74 (A): -0.122 -0.201 0.238 0.511 0.305 0.174 RESID 75 (S): -1.991 -0.101 ----- 2.159 ----- 0.343 RESID 76 (T): -3.723 -0.864 0.218 0.707 ----- 0.617 RESID 77 (M): -2.052 0.031 ----- 0.217 -0.395 0.640 RESID 78 (I): -0.583 -0.162 ----- 0.446 -0.321 0.731 RESID 79 (I): 0.047 -0.045 0.185 1.400 -0.749 0.805 RESID 80 (V): -0.691 0.138 ----- 0.680 0.701 -0.034 RESID 81 (G): -1.288 ----- -1.250 0.873 ----- 0.623 RESID 82 (L): -0.453 0.110 -0.631 0.750 0.896 1.040 RESID 83 (S): 0.676 -0.063 ----- 1.495 ----- 0.584 RESID 84 (V): 0.366 -0.281 ----- 2.786 ----- 1.139 RESID 85 (V): -3.303 -0.157 -0.387 0.580 0.129 1.235 RESID 86 (V): -0.497 -0.227 0.041 0.544 0.759 0.171 RESID 87 (T): 1.807 -0.153 -1.434 2.506 ----- 0.127 RESID 88 (V): -2.761 -0.001 -1.042 1.607 0.055 0.734 RESID 89 (I): 0.018 0.441 -0.252 0.596 1.512 0.966 RESID 90 (V): 0.045 0.274 ----- -2.052 ----- 0.014 RESID 91 (L): 0.337 0.295 ----- -0.679 0.528 0.800 RESID 92 (Q): ----- 0.415 -2.453 -1.067 1.175 ----- RESID 93 (Y): 2.722 0.169 -1.447 -1.201 0.461 0.739 RESID 94 (H): 5.120 -0.064 ----- 1.272 0.510 0.375 RESID 95 (H): -1.559 -0.215 ----- 0.517 -0.425 -0.175 RESID 96 (H): ----- -0.214 -0.274 0.161 0.602 ----- RESID 97 (D): -3.781 -0.089 ----- 1.292 -0.836 -0.310 RESID 98 (P): ----- -0.079 0.581 1.350 -0.523 ----- RESID 99 (D): 0.961 -0.199 0.315 0.425 -1.020 -0.165 RESID 100 (G): -0.322 ----- 1.541 -0.205 ----- -0.529 RESID 101 (G): -1.591 ----- 1.159 0.575 ----- -0.109 RESID 102 (E): 1.851 -0.231 1.404 1.608 -0.500 0.274 RESID 103 (G): -1.153 ----- 0.796 0.558 ----- -0.160 RESID 104 (G): -2.277 ----- 1.152 0.213 ----- -0.155 RESID 105 (G): 0.811 ----- 1.758 1.447 ----- 0.418 RESID 106 (E): 2.070 -0.381 -0.067 1.931 -3.082 0.206 RESID 107 (G): -1.337 ----- -0.183 -0.758 ----- -0.449 RESID 108 (I): -0.876 0.327 -0.553 0.463 -0.024 -0.228 RESID 109 (D): 2.571 -0.119 -1.842 -0.282 -0.072 -0.164 RESID 110 (R): -1.578 -0.168 -2.062 1.266 0.005 0.158 RESID 111 (L): -1.723 -0.154 ----- -0.080 0.011 -0.619 RESID 112 (C): 0.415 -0.042 0.919 0.334 0.346 0.109 RESID 113 (L): -1.344 0.030 0.820 0.660 -0.131 1.008 RESID 114 (M): 1.576 0.076 0.955 0.427 -0.687 -0.011 RESID 115 (A): -0.511 -0.117 -1.313 0.535 0.177 0.492 RESID 116 (F): -2.276 -0.128 0.629 1.508 -0.677 0.755 RESID 117 (S): 2.154 0.083 0.306 0.640 ----- -0.412 RESID 118 (V): 1.792 -0.119 2.228 2.256 0.077 1.187 RESID 119 (F): 1.562 -0.070 ----- 0.377 -0.280 0.564 RESID 120 (T): ----- 0.110 0.527 2.053 ----- ----- RESID 121 (I): -3.705 -0.121 -1.471 1.402 0.602 0.724 RESID 122 (I): 0.417 -0.129 -0.841 2.353 1.315 -0.480 RESID 123 (C): -2.278 0.353 0.909 0.097 -0.078 0.676 RESID 124 (T): 0.327 -0.152 ----- 1.919 ----- 0.239 RESID 125 (I): 0.105 -0.312 ----- 3.709 1.180 0.432 RESID 126 (G): -4.006 ----- -0.474 -0.843 ----- 0.953 RESID 127 (I): 2.652 -0.030 -0.199 -0.560 -0.109 0.821 RESID 128 (L): 0.539 0.123 0.044 -0.603 -0.211 1.026 RESID 129 (M): 0.884 -0.089 -1.960 -0.554 ----- -0.263 RESID 130 (S): -2.345 0.067 -0.970 -1.140 0.057 -0.136 RESID 131 (A): 3.093 -0.190 ----- 0.304 -0.648 0.268 RESID 132 (P): ----- -0.049 0.298 0.791 -0.716 ----- RESID 133 (N): -4.073 -0.019 0.644 1.325 -0.439 -0.036 RESID 134 (F): 4.358 -0.217 -0.060 1.671 0.624 0.465 RESID 135 (V): -1.514 -0.243 -1.467 0.301 0.398 0.072 RESID 136 (E): 0.222 -0.172 -0.604 0.200 -0.614 -0.707 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 120 Average Difference: 0.580 +/- 2.092 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 132 Average Difference: 0.065 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 100 Average Difference: 0.168 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 132 Average Difference: -0.541 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.744 ppm Count: 103 Average Difference: -0.073 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 120 Average Difference: -0.199 +/- 0.476 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.035 -2.004 RESID 5 (E): HA 4.023 4.023 4.028 -0.005 RESID 5 (E): C 178.676 178.676 179.151 -0.475 RESID 5 (E): CA 59.308 59.308 59.624 -0.316 RESID 5 (E): CB 29.905 29.905 29.065 0.840 RESID 5 (E): H 7.978 7.978 9.035 -1.057 RESID 6 (E): N 118.528 118.528 119.683 -1.155 RESID 6 (E): HA 4.033 4.033 4.303 -0.270 RESID 6 (E): C 178.335 178.335 179.153 -0.818 RESID 6 (E): CA 59.526 59.526 58.811 0.715 RESID 6 (E): CB 29.739 29.739 29.377 0.362 RESID 6 (E): H 8.159 8.159 8.597 -0.438 RESID 7 (L): N 119.046 119.046 121.418 -2.372 RESID 7 (L): HA 4.019 4.019 4.009 0.010 RESID 7 (L): C 178.172 178.172 179.051 -0.879 RESID 7 (L): CA 58.024 58.024 58.175 -0.151 RESID 7 (L): CB 41.907 41.907 41.843 0.064 RESID 7 (L): H 7.859 7.859 7.971 -0.112 RESID 8 (Y): N 117.575 117.575 116.616 0.959 RESID 8 (Y): HA 4.097 4.097 4.197 -0.100 RESID 8 (Y): C 177.996 177.996 178.419 -0.423 RESID 8 (Y): CA 60.965 60.965 61.574 -0.609 RESID 8 (Y): CB 38.223 38.223 37.940 0.283 RESID 8 (Y): H 7.983 7.983 8.966 -0.983 RESID 9 (Y): N 119.102 119.102 121.052 -1.950 RESID 9 (Y): HA 4.131 4.131 4.236 -0.105 RESID 9 (Y): C 178.111 178.111 177.889 0.222 RESID 9 (Y): CA 61.429 61.429 60.761 0.668 RESID 9 (Y): CB 38.322 38.322 38.426 -0.104 RESID 9 (Y): H 8.262 8.262 7.867 0.395 RESID 10 (G): N 105.758 105.758 107.042 -1.284 RESID 10 (G): C 175.281 175.281 176.237 -0.956 RESID 10 (G): CA 47.308 47.308 46.991 0.317 RESID 10 (G): H 8.395 8.395 8.611 -0.216 RESID 11 (L): N 121.046 121.046 122.111 -1.065 RESID 11 (L): HA 4.029 4.029 3.843 0.186 RESID 11 (L): C 177.943 177.943 178.660 -0.717 RESID 11 (L): CA 58.259 58.259 57.850 0.409 RESID 11 (L): CB 41.896 41.896 41.833 0.063 RESID 11 (L): H 8.496 8.496 8.442 0.054 RESID 12 (N): N 115.257 115.257 116.823 -1.566 RESID 12 (N): HA 4.351 4.351 4.406 -0.055 RESID 12 (N): C 175.617 175.617 177.187 -1.570 RESID 12 (N): CA 56.044 56.044 55.629 0.415 RESID 12 (N): CB 39.643 39.643 38.302 1.341 RESID 12 (N): H 7.867 7.867 7.884 -0.017 RESID 13 (L): N 115.485 115.485 117.953 -2.468 RESID 13 (L): HA 4.381 4.381 4.089 0.292 RESID 13 (L): C 177.603 177.603 177.929 -0.326 RESID 13 (L): CA 56.297 56.297 56.421 -0.124 RESID 13 (L): CB 42.221 42.221 42.304 -0.083 RESID 13 (L): H 7.405 7.405 7.435 -0.030 RESID 14 (L): N 121.588 121.588 120.843 0.745 RESID 14 (L): HA 4.229 4.229 3.958 0.271 RESID 14 (L): CA 56.314 56.314 57.547 -1.232 RESID 14 (L): CB 42.156 42.156 41.925 0.231 RESID 14 (L): H 8.152 8.152 7.662 0.490 RESID 15 (I): N 124.062 124.062 121.256 2.806 RESID 15 (I): HA 3.505 3.505 3.755 -0.250 RESID 15 (I): CA 65.938 65.938 67.057 -1.119 RESID 15 (I): CB 37.441 37.441 35.065 2.376 RESID 15 (I): H 8.053 8.053 7.783 0.270 RESID 16 (P): HA 4.110 4.110 4.305 -0.195 RESID 16 (P): C 177.481 177.481 178.921 -1.440 RESID 16 (P): CA 66.636 66.636 65.778 0.857 RESID 16 (P): CB 31.007 31.007 31.019 -0.012 RESID 17 (C): N 113.246 113.246 117.640 -4.394 RESID 17 (C): HA 3.931 3.931 3.928 0.003 RESID 17 (C): C 177.471 177.471 176.694 0.777 RESID 17 (C): CA 64.467 64.467 64.663 -0.196 RESID 17 (C): CB 26.898 26.898 27.432 -0.534 RESID 17 (C): H 7.212 7.212 7.473 -0.261 RESID 18 (V): N 121.584 121.584 118.933 2.651 RESID 18 (V): HA 3.549 3.549 3.724 -0.175 RESID 18 (V): CA 66.975 66.975 65.732 1.243 RESID 18 (V): CB 31.769 31.769 31.715 0.054 RESID 18 (V): H 8.430 8.430 7.916 0.514 RESID 19 (L): N 121.697 121.697 122.229 -0.532 RESID 19 (L): HA 3.958 3.958 3.998 -0.040 RESID 19 (L): C 178.109 178.109 178.561 -0.452 RESID 19 (L): CA 58.271 58.271 58.181 0.090 RESID 19 (L): CB 41.971 41.971 41.762 0.209 RESID 19 (L): H 8.236 8.236 7.525 0.711 RESID 20 (I): N 116.592 116.592 117.932 -1.340 RESID 20 (I): HA 3.617 3.617 3.550 0.067 RESID 20 (I): C 176.990 176.990 178.099 -1.109 RESID 20 (I): CA 65.162 65.162 65.727 -0.565 RESID 20 (I): CB 37.441 37.441 37.293 0.148 RESID 20 (I): H 8.316 8.316 8.592 -0.276 RESID 21 (S): N 115.835 115.835 115.794 0.041 RESID 21 (S): HA 4.054 4.054 4.025 0.029 RESID 21 (S): C 176.114 176.114 176.581 -0.467 RESID 21 (S): CA 63.600 63.600 62.067 1.533 RESID 21 (S): H 7.764 7.764 7.916 -0.152 RESID 22 (A): N 122.587 122.587 125.090 -2.503 RESID 22 (A): HA 3.957 3.957 3.943 0.014 RESID 22 (A): CA 56.071 56.071 55.165 0.906 RESID 22 (A): CB 18.245 18.245 18.321 -0.076 RESID 22 (A): H 8.242 8.242 7.854 0.388 RESID 23 (L): HA 3.934 3.934 3.924 0.010 RESID 23 (L): CA 58.245 58.245 58.057 0.188 RESID 24 (A): N 119.601 119.601 121.234 -1.633 RESID 24 (A): HA 3.945 3.945 4.027 -0.083 RESID 24 (A): C 178.759 178.759 179.557 -0.798 RESID 24 (A): CA 55.452 55.452 54.869 0.583 RESID 24 (A): CB 18.309 18.309 18.111 0.198 RESID 24 (A): H 8.324 8.324 7.972 0.352 RESID 25 (L): N 116.470 116.470 120.128 -3.658 RESID 25 (L): HA 3.955 3.955 3.885 0.070 RESID 25 (L): C 178.370 178.370 178.226 0.144 RESID 25 (L): CA 58.173 58.173 57.717 0.456 RESID 25 (L): CB 41.952 41.952 42.002 -0.050 RESID 25 (L): H 8.063 8.063 7.707 0.356 RESID 26 (L): N 112.846 112.846 119.662 -6.816 RESID 26 (L): HA 4.048 4.048 3.998 0.050 RESID 26 (L): C 178.264 178.264 178.551 -0.287 RESID 26 (L): CA 58.232 58.232 58.575 -0.343 RESID 26 (L): CB 42.116 42.116 41.925 0.191 RESID 26 (L): H 8.096 8.096 7.633 0.463 RESID 27 (V): N 114.825 114.825 116.914 -2.089 RESID 27 (V): HA 3.560 3.560 3.797 -0.237 RESID 27 (V): CA 66.180 66.180 65.770 0.410 RESID 27 (V): CB 31.662 31.662 31.767 -0.105 RESID 27 (V): H 7.901 7.901 7.285 0.616 RESID 28 (F): N 116.056 116.056 119.556 -3.500 RESID 28 (F): HA 4.268 4.268 4.241 0.027 RESID 28 (F): C 176.498 176.498 177.281 -0.783 RESID 28 (F): CA 60.731 60.731 60.760 -0.029 RESID 28 (F): CB 38.365 38.365 38.994 -0.629 RESID 28 (F): H 7.951 7.951 7.796 0.155 RESID 29 (L): N 116.753 116.753 117.587 -0.834 RESID 29 (L): HA 4.335 4.335 4.095 0.240 RESID 29 (L): C 176.971 176.971 176.434 0.537 RESID 29 (L): CA 55.598 55.598 57.030 -1.432 RESID 29 (L): CB 41.956 41.956 42.967 -1.011 RESID 29 (L): H 7.923 7.923 7.983 -0.060 RESID 30 (L): N 119.945 119.945 117.764 2.181 RESID 30 (L): HA 4.419 4.419 4.747 -0.328 RESID 30 (L): CA 54.251 54.251 52.151 2.100 RESID 30 (L): CB 41.985 41.985 43.425 -1.440 RESID 30 (L): H 7.463 7.463 7.269 0.194 RESID 31 (P): HA 4.483 4.483 4.601 -0.118 RESID 31 (P): C 176.353 176.353 175.959 0.394 RESID 31 (P): CA 63.133 63.133 62.476 0.657 RESID 31 (P): CB 31.189 31.189 30.338 0.851 RESID 32 (A): N 123.652 123.652 126.813 -3.161 RESID 32 (A): HA 4.242 4.242 4.469 -0.227 RESID 32 (A): C 177.196 177.196 177.303 -0.107 RESID 32 (A): CA 52.857 52.857 50.927 1.930 RESID 32 (A): CB 19.335 19.335 20.813 -1.478 RESID 32 (A): H 8.195 8.195 7.645 0.550 RESID 33 (D): N 118.001 118.001 120.911 -2.910 RESID 33 (D): HA 4.553 4.553 4.748 -0.195 RESID 33 (D): C 176.625 176.625 176.110 0.515 RESID 33 (D): CA 54.352 54.352 54.641 -0.289 RESID 33 (D): CB 41.214 41.214 39.881 1.333 RESID 33 (D): H 8.239 8.239 8.741 -0.502 RESID 34 (S): N 115.720 115.720 115.880 -0.160 RESID 34 (S): HA 4.293 4.293 4.462 -0.169 RESID 34 (S): C 175.478 175.478 175.295 0.183 RESID 34 (S): CA 60.288 60.288 58.864 1.424 RESID 34 (S): CB 63.500 63.500 63.912 -0.412 RESID 34 (S): H 8.172 8.172 8.000 0.172 RESID 35 (G): N 109.872 109.872 109.503 0.369 RESID 35 (G): C 175.245 175.245 175.010 0.235 RESID 35 (G): CA 46.463 46.463 45.122 1.341 RESID 35 (G): H 8.473 8.473 8.099 0.374 RESID 36 (E): N 121.668 121.668 121.713 -0.045 RESID 36 (E): HA 4.185 4.185 4.031 0.154 RESID 36 (E): CA 58.361 58.361 59.224 -0.863 RESID 36 (E): CB 29.664 29.664 29.432 0.232 RESID 36 (E): H 8.240 8.240 8.755 -0.515 RESID 37 (K): N 124.380 124.380 119.874 4.506 RESID 37 (K): HA 3.934 3.934 4.058 -0.124 RESID 37 (K): CA 58.205 58.205 59.195 -0.990 RESID 37 (K): CB 31.843 31.843 31.838 0.005 RESID 37 (K): H 8.433 8.433 8.307 0.126 RESID 38 (I): N 116.747 116.747 117.918 -1.171 RESID 38 (I): HA 3.696 3.696 3.889 -0.193 RESID 38 (I): CA 64.800 64.800 63.412 1.388 RESID 38 (I): CB 37.774 37.774 37.778 -0.004 RESID 38 (I): H 8.249 8.249 7.604 0.645 RESID 39 (S): N 115.805 115.805 116.573 -0.768 RESID 39 (S): HA 4.027 4.027 4.117 -0.090 RESID 39 (S): C 176.123 176.123 176.808 -0.685 RESID 39 (S): CA 63.514 63.514 61.948 1.566 RESID 39 (S): H 8.136 8.136 7.923 0.213 RESID 40 (L): N 121.327 121.327 120.504 0.823 RESID 40 (L): HA 3.966 3.966 4.143 -0.177 RESID 40 (L): C 178.392 178.392 178.899 -0.507 RESID 40 (L): CA 58.256 58.256 57.012 1.244 RESID 40 (L): CB 41.909 41.909 41.605 0.304 RESID 40 (L): H 8.228 8.228 8.491 -0.263 RESID 41 (G): N 107.044 107.044 108.874 -1.830 RESID 41 (G): CA 48.005 48.005 47.278 0.727 RESID 41 (G): H 8.482 8.482 7.991 0.491 RESID 42 (I): HA 3.661 3.661 3.978 -0.317 RESID 42 (I): CA 65.217 65.217 63.353 1.864 RESID 43 (T): N 117.322 117.322 117.925 -0.603 RESID 43 (T): HA 3.625 3.625 3.974 -0.349 RESID 43 (T): C 175.995 175.995 176.631 -0.636 RESID 43 (T): CA 68.666 68.666 68.086 0.580 RESID 43 (T): H 8.011 8.011 7.546 0.465 RESID 44 (V): N 123.833 123.833 119.957 3.876 RESID 44 (V): HA 3.569 3.569 3.898 -0.329 RESID 44 (V): C 178.191 178.191 178.155 0.036 RESID 44 (V): CA 67.248 67.248 66.052 1.196 RESID 44 (V): CB 31.576 31.576 31.335 0.241 RESID 44 (V): H 8.278 8.278 8.375 -0.097 RESID 45 (L): N 118.865 118.865 120.668 -1.803 RESID 45 (L): HA 4.048 4.048 4.071 -0.023 RESID 45 (L): C 180.075 180.075 178.130 1.945 RESID 45 (L): CA 58.717 58.717 57.557 1.160 RESID 45 (L): CB 41.974 41.974 42.101 -0.127 RESID 45 (L): H 8.038 8.038 7.251 0.787 RESID 46 (L): N 120.099 120.099 120.105 -0.006 RESID 46 (L): HA 3.982 3.982 3.989 -0.007 RESID 46 (L): C 178.433 178.433 178.558 -0.125 RESID 46 (L): CA 58.396 58.396 58.061 0.335 RESID 46 (L): CB 41.968 41.968 41.422 0.546 RESID 46 (L): H 8.887 8.887 8.327 0.560 RESID 47 (S): N 115.346 115.346 115.023 0.323 RESID 47 (S): HA 4.046 4.046 4.066 -0.020 RESID 47 (S): CA 63.653 63.653 61.846 1.807 RESID 47 (S): CB 63.274 63.274 62.651 0.623 RESID 47 (S): H 8.128 8.128 8.239 -0.111 RESID 48 (L): HA 3.956 3.956 4.310 -0.354 RESID 48 (L): C 178.008 178.008 178.404 -0.396 RESID 48 (L): CA 58.397 58.397 58.173 0.224 RESID 48 (L): CB 41.888 41.888 41.883 0.005 RESID 49 (T): N 115.799 115.799 113.629 2.170 RESID 49 (T): HA 3.725 3.725 4.067 -0.342 RESID 49 (T): C 175.952 175.952 176.855 -0.903 RESID 49 (T): CA 68.782 68.782 66.165 2.617 RESID 49 (T): H 8.267 8.267 7.690 0.577 RESID 50 (V): N 118.667 118.667 121.545 -2.878 RESID 50 (V): HA 3.511 3.511 3.699 -0.188 RESID 50 (V): C 177.285 177.285 177.794 -0.509 RESID 50 (V): CA 67.360 67.360 66.331 1.029 RESID 50 (V): CB 31.662 31.662 31.239 0.423 RESID 50 (V): H 8.178 8.178 7.835 0.343 RESID 51 (F): N 118.529 118.529 119.418 -0.889 RESID 51 (F): HA 4.150 4.150 4.174 -0.024 RESID 51 (F): C 177.051 177.051 177.795 -0.744 RESID 51 (F): CA 61.907 61.907 62.011 -0.104 RESID 51 (F): H 8.255 8.255 8.326 -0.071 RESID 52 (M): N 116.331 116.331 119.230 -2.899 RESID 52 (M): HA 4.128 4.128 3.394 0.734 RESID 52 (M): C 178.115 178.115 178.160 -0.045 RESID 52 (M): CA 58.882 58.882 59.145 -0.263 RESID 52 (M): CB 31.930 31.930 32.344 -0.414 RESID 52 (M): H 8.408 8.408 8.777 -0.369 RESID 53 (L): N 119.984 119.984 118.843 1.141 RESID 53 (L): HA 3.975 3.975 4.076 -0.101 RESID 53 (L): C 178.244 178.244 178.977 -0.733 RESID 53 (L): CA 58.144 58.144 58.037 0.107 RESID 53 (L): CB 42.116 42.116 41.293 0.823 RESID 53 (L): H 8.099 8.099 7.654 0.445 RESID 54 (L): N 118.145 118.145 119.646 -1.501 RESID 54 (L): HA 3.978 3.978 4.068 -0.090 RESID 54 (L): C 178.026 178.026 178.657 -0.631 RESID 54 (L): CA 58.259 58.259 58.549 -0.290 RESID 54 (L): CB 42.116 42.116 42.024 0.092 RESID 54 (L): H 8.040 8.040 7.318 0.722 RESID 55 (V): N 117.236 117.236 116.854 0.382 RESID 55 (V): HA 3.422 3.422 4.017 -0.595 RESID 55 (V): C 177.370 177.370 178.047 -0.677 RESID 55 (V): CA 66.793 66.793 65.036 1.757 RESID 55 (V): CB 31.930 31.930 30.419 1.511 RESID 55 (V): H 8.061 8.061 8.232 -0.171 RESID 56 (A): N 119.488 119.488 123.362 -3.874 RESID 56 (A): HA 3.953 3.953 4.027 -0.074 RESID 56 (A): C 178.769 178.769 178.848 -0.079 RESID 56 (A): CA 54.712 54.712 54.919 -0.207 RESID 56 (A): CB 18.659 18.659 18.432 0.227 RESID 56 (A): H 7.961 7.961 7.989 -0.028 RESID 57 (E): N 113.390 113.390 118.657 -5.267 RESID 57 (E): HA 4.263 4.263 4.060 0.203 RESID 57 (E): C 177.300 177.300 178.498 -1.198 RESID 57 (E): CA 57.203 57.203 58.706 -1.503 RESID 57 (E): CB 29.578 29.578 29.772 -0.194 RESID 57 (E): H 7.618 7.618 7.600 0.018 RESID 58 (I): N 113.877 113.877 118.404 -4.527 RESID 58 (I): HA 4.176 4.176 3.931 0.245 RESID 58 (I): C 175.556 175.556 176.314 -0.758 RESID 58 (I): CA 61.911 61.911 62.842 -0.931 RESID 58 (I): CB 38.515 38.515 39.204 -0.689 RESID 58 (I): H 7.676 7.676 7.554 0.122 RESID 59 (M): N 120.029 120.029 120.410 -0.381 RESID 59 (M): HA 4.567 4.567 4.972 -0.405 RESID 59 (M): CA 54.317 54.317 51.228 3.088 RESID 59 (M): CB 33.005 33.005 33.041 -0.036 RESID 59 (M): H 7.640 7.640 7.782 -0.142 RESID 60 (P): HA 4.465 4.465 4.731 -0.266 RESID 60 (P): C 176.874 176.874 176.345 0.529 RESID 60 (P): CA 63.525 63.525 62.601 0.924 RESID 60 (P): CB 31.232 31.232 32.753 -1.521 RESID 61 (S): N 115.199 115.199 114.311 0.888 RESID 61 (S): HA 4.476 4.476 4.730 -0.254 RESID 61 (S): C 174.979 174.979 174.372 0.607 RESID 61 (S): CA 58.527 58.527 58.039 0.488 RESID 61 (S): CB 63.554 63.554 63.492 0.062 RESID 61 (S): H 8.313 8.313 8.358 -0.045 RESID 62 (T): N 114.342 114.342 111.548 2.794 RESID 62 (T): HA 4.407 4.407 4.616 -0.209 RESID 62 (T): C 174.765 174.765 175.245 -0.480 RESID 62 (T): CA 61.995 61.995 62.316 -0.321 RESID 62 (T): H 8.023 8.023 7.700 0.323 RESID 63 (S): N 116.548 116.548 118.003 -1.455 RESID 63 (S): HA 4.404 4.404 4.272 0.132 RESID 63 (S): C 174.351 174.351 175.542 -1.191 RESID 63 (S): CA 58.748 58.748 60.812 -2.064 RESID 63 (S): CB 63.992 63.992 63.341 0.651 RESID 63 (S): H 8.190 8.190 8.160 0.030 RESID 64 (D): N 121.604 121.604 120.634 0.970 RESID 64 (D): HA 4.504 4.504 4.561 -0.057 RESID 64 (D): C 176.016 176.016 176.210 -0.194 RESID 64 (D): CA 54.587 54.587 55.237 -0.650 RESID 64 (D): CB 41.293 41.293 41.153 0.140 RESID 64 (D): H 8.166 8.166 8.457 -0.291 RESID 65 (S): N 114.720 114.720 111.619 3.101 RESID 65 (S): HA 4.429 4.429 4.180 0.249 RESID 65 (S): C 174.398 174.398 173.679 0.719 RESID 65 (S): CA 58.612 58.612 59.311 -0.699 RESID 65 (S): CB 63.992 63.992 62.529 1.463 RESID 65 (S): H 8.022 8.022 8.593 -0.571 RESID 66 (S): N 117.939 117.939 114.229 3.710 RESID 66 (S): HA 4.684 4.684 4.787 -0.103 RESID 66 (S): CA 57.401 57.401 55.457 1.944 RESID 66 (S): CB 64.027 64.027 63.947 0.080 RESID 66 (S): H 8.149 8.149 7.939 0.210 RESID 67 (P): HA 4.373 4.373 4.665 -0.292 RESID 67 (P): C 177.094 177.094 175.969 1.125 RESID 67 (P): CA 63.920 63.920 63.054 0.866 RESID 67 (P): CB 31.275 31.275 31.951 -0.676 RESID 68 (S): N 115.315 115.315 120.517 -5.202 RESID 68 (S): HA 4.437 4.437 4.423 0.014 RESID 68 (S): C 175.206 175.206 175.860 -0.654 RESID 68 (S): CA 58.830 58.830 60.096 -1.266 RESID 68 (S): CB 63.768 63.768 63.803 -0.035 RESID 68 (S): H 8.083 8.083 8.402 -0.319 RESID 69 (I): N 122.021 122.021 121.960 0.061 RESID 69 (I): HA 3.947 3.947 4.171 -0.224 RESID 69 (I): C 177.493 177.493 176.404 1.089 RESID 69 (I): CA 64.525 64.525 63.388 1.137 RESID 69 (I): CB 37.602 37.602 38.005 -0.403 RESID 69 (I): H 8.452 8.452 8.477 -0.025 RESID 70 (A): N 122.217 122.217 123.177 -0.960 RESID 70 (A): HA 3.964 3.964 3.991 -0.027 RESID 70 (A): C 179.564 179.564 179.296 0.268 RESID 70 (A): CA 55.603 55.603 55.420 0.183 RESID 70 (A): CB 18.255 18.255 17.865 0.390 RESID 70 (A): H 8.286 8.286 8.359 -0.073 RESID 71 (Q): N 116.578 116.578 117.869 -1.291 RESID 71 (Q): HA 3.954 3.954 4.112 -0.158 RESID 71 (Q): CA 59.229 59.229 59.146 0.083 RESID 71 (Q): CB 28.648 28.648 28.368 0.280 RESID 71 (Q): H 7.934 7.934 8.536 -0.602 RESID 72 (Y): N 120.219 120.219 119.785 0.434 RESID 72 (Y): HA 4.191 4.191 4.215 -0.024 RESID 72 (Y): C 179.414 179.414 178.304 1.110 RESID 72 (Y): CA 61.653 61.653 61.623 0.030 RESID 72 (Y): CB 38.376 38.376 38.402 -0.026 RESID 72 (Y): H 8.240 8.240 7.549 0.691 RESID 73 (F): N 118.274 118.274 120.141 -1.867 RESID 73 (F): HA 4.168 4.168 4.217 -0.049 RESID 73 (F): C 177.647 177.647 177.503 0.144 RESID 73 (F): CA 61.315 61.315 61.275 0.040 RESID 73 (F): CB 38.365 38.365 39.340 -0.975 RESID 73 (F): H 8.366 8.366 8.679 -0.313 RESID 74 (A): N 121.474 121.474 120.935 0.539 RESID 74 (A): HA 3.861 3.861 4.081 -0.220 RESID 74 (A): C 179.197 179.197 179.941 -0.744 RESID 74 (A): CA 55.902 55.902 55.344 0.558 RESID 74 (A): CB 18.689 18.689 18.126 0.563 RESID 74 (A): H 8.576 8.576 8.381 0.195 RESID 75 (S): N 111.824 111.824 112.338 -0.514 RESID 75 (S): HA 4.009 4.009 4.196 -0.187 RESID 75 (S): CA 63.448 63.448 61.438 2.010 RESID 75 (S): H 8.232 8.232 8.091 0.141 RESID 76 (T): N 115.733 115.733 118.328 -2.595 RESID 76 (T): HA 3.444 3.444 4.139 -0.695 RESID 76 (T): C 176.476 176.476 176.207 0.269 RESID 76 (T): CA 67.971 67.971 66.632 1.339 RESID 76 (T): H 8.184 8.184 7.562 0.622 RESID 77 (M): N 119.747 119.747 121.647 -1.900 RESID 77 (M): HA 4.054 4.054 4.134 -0.080 RESID 77 (M): CA 59.326 59.326 58.385 0.941 RESID 77 (M): CB 31.995 31.995 32.104 -0.109 RESID 77 (M): H 8.169 8.169 7.589 0.580 RESID 78 (I): N 119.328 119.328 120.150 -0.822 RESID 78 (I): HA 3.478 3.478 3.694 -0.216 RESID 78 (I): CA 65.845 65.845 65.405 0.440 RESID 78 (I): CB 37.387 37.387 37.719 -0.332 RESID 78 (I): H 8.203 8.203 7.523 0.680 RESID 79 (I): N 119.686 119.686 119.559 0.127 RESID 79 (I): HA 3.686 3.686 3.797 -0.111 RESID 79 (I): C 178.115 178.115 177.944 0.171 RESID 79 (I): CA 66.007 66.007 64.518 1.489 RESID 79 (I): CB 37.386 37.386 38.246 -0.860 RESID 79 (I): H 8.162 8.162 7.382 0.780 RESID 80 (V): N 118.126 118.126 119.492 -1.366 RESID 80 (V): HA 3.675 3.675 3.621 0.054 RESID 80 (V): CA 67.149 67.149 66.728 0.421 RESID 80 (V): CB 31.511 31.511 30.899 0.612 RESID 80 (V): H 8.425 8.425 8.550 -0.125 RESID 81 (G): N 107.212 107.212 108.385 -1.173 RESID 81 (G): C 174.948 174.948 176.451 -1.503 RESID 81 (G): CA 48.004 48.004 47.447 0.557 RESID 81 (G): H 8.672 8.672 8.505 0.167 RESID 82 (L): N 120.130 120.130 120.637 -0.507 RESID 82 (L): HA 4.027 4.027 4.091 -0.064 RESID 82 (L): C 178.413 178.413 179.153 -0.740 RESID 82 (L): CA 58.221 58.221 57.305 0.916 RESID 82 (L): CB 42.275 42.275 40.923 1.351 RESID 82 (L): H 8.692 8.692 7.708 0.984 RESID 83 (S): N 115.749 115.749 114.237 1.512 RESID 83 (S): HA 4.034 4.034 4.246 -0.212 RESID 83 (S): CA 63.693 63.693 60.863 2.830 RESID 83 (S): H 8.132 8.132 7.577 0.555 RESID 84 (V): N 121.493 121.493 122.558 -1.065 RESID 84 (V): HA 3.558 3.558 4.005 -0.447 RESID 84 (V): CA 67.677 67.677 65.423 2.254 RESID 84 (V): H 8.689 8.689 8.099 0.590 RESID 85 (V): N 116.720 116.720 120.735 -4.015 RESID 85 (V): HA 3.441 3.441 3.983 -0.542 RESID 85 (V): C 177.476 177.476 177.437 0.039 RESID 85 (V): CA 67.544 67.544 65.815 1.729 RESID 85 (V): CB 31.383 31.383 31.729 -0.346 RESID 85 (V): H 8.454 8.454 7.833 0.621 RESID 86 (V): N 118.694 118.694 119.110 -0.416 RESID 86 (V): HA 3.358 3.358 3.929 -0.571 RESID 86 (V): C 177.915 177.915 177.143 0.772 RESID 86 (V): CA 67.618 67.618 65.287 2.331 RESID 86 (V): CB 31.823 31.823 31.113 0.710 RESID 86 (V): H 7.899 7.899 7.712 0.187 RESID 87 (T): N 115.939 115.939 114.819 1.120 RESID 87 (T): HA 3.614 3.614 4.123 -0.509 RESID 87 (T): C 175.144 175.144 176.370 -1.226 RESID 87 (T): CA 68.841 68.841 65.715 3.126 RESID 87 (T): H 7.771 7.771 7.604 0.167 RESID 88 (V): N 119.727 119.727 119.425 0.302 RESID 88 (V): HA 3.510 3.510 3.638 -0.128 RESID 88 (V): C 177.125 177.125 177.615 -0.490 RESID 88 (V): CA 67.571 67.571 65.855 1.716 RESID 88 (V): CB 31.587 31.587 31.290 0.297 RESID 88 (V): H 8.106 8.106 7.440 0.666 RESID 89 (I): N 119.106 119.106 119.645 -0.539 RESID 89 (I): HA 3.971 3.971 3.730 0.241 RESID 89 (I): C 177.874 177.874 177.877 -0.003 RESID 89 (I): CA 64.454 64.454 65.039 -0.585 RESID 89 (I): CB 37.881 37.881 37.845 0.036 RESID 89 (I): H 8.406 8.406 7.378 1.028 RESID 90 (V): N 118.919 118.919 117.726 1.193 RESID 90 (V): HA 3.825 3.825 3.564 0.261 RESID 90 (V): CA 64.469 64.469 65.555 -1.086 RESID 90 (V): H 8.144 8.144 7.364 0.780 RESID 91 (L): N 120.214 120.214 120.528 -0.314 RESID 91 (L): HA 4.276 4.276 4.228 0.048 RESID 91 (L): CA 56.450 56.450 57.282 -0.832 RESID 91 (L): CB 42.156 42.156 42.154 0.002 RESID 91 (L): H 8.103 8.103 8.011 0.092 RESID 92 (Q): HA 4.218 4.218 3.981 0.237 RESID 92 (Q): C 175.901 175.901 177.745 -1.844 RESID 92 (Q): CA 57.581 57.581 58.560 -0.979 RESID 92 (Q): CB 29.610 29.610 28.619 0.992 RESID 93 (Y): N 119.718 119.718 117.547 2.171 RESID 93 (Y): HA 4.349 4.349 4.132 0.217 RESID 93 (Y): C 176.629 176.629 176.045 0.584 RESID 93 (Y): CA 59.972 59.972 60.104 -0.132 RESID 93 (Y): CB 39.004 39.004 38.544 0.460 RESID 93 (Y): H 8.100 8.100 7.266 0.834 RESID 94 (H): N 122.371 122.371 117.940 4.431 RESID 94 (H): HA 4.572 4.572 4.577 -0.005 RESID 94 (H): CA 56.222 56.222 55.798 0.424 RESID 94 (H): CB 29.778 29.778 28.613 1.165 RESID 94 (H): H 8.060 8.060 7.275 0.785 RESID 95 (H): N 121.349 121.349 124.096 -2.747 RESID 95 (H): HA 4.550 4.550 4.393 0.157 RESID 95 (H): CA 56.096 56.096 58.013 -1.917 RESID 95 (H): CB 29.769 29.769 30.800 -1.031 RESID 95 (H): H 8.232 8.232 8.040 0.192 RESID 96 (H): HA 4.558 4.558 4.416 0.142 RESID 96 (H): C 173.576 173.576 174.404 -0.828 RESID 96 (H): CA 55.461 55.461 56.747 -1.286 RESID 96 (H): CB 29.778 29.778 28.699 1.079 RESID 97 (D): N 123.696 123.696 126.843 -3.147 RESID 97 (D): HA 4.826 4.826 4.702 0.124 RESID 97 (D): CA 52.867 52.867 53.035 -0.168 RESID 97 (D): CB 41.132 41.132 43.071 -1.939 RESID 97 (D): H 8.285 8.285 8.218 0.067 RESID 98 (P): HA 4.370 4.370 4.336 0.034 RESID 98 (P): C 176.796 176.796 176.532 0.264 RESID 98 (P): CA 64.012 64.012 64.042 -0.030 RESID 98 (P): CB 31.823 31.823 32.340 -0.517 RESID 99 (D): N 119.137 119.137 117.580 1.557 RESID 99 (D): HA 4.601 4.601 4.636 -0.035 RESID 99 (D): C 176.763 176.763 175.634 1.129 RESID 99 (D): CA 54.341 54.341 54.240 0.101 RESID 99 (D): CB 41.050 41.050 42.405 -1.355 RESID 99 (D): H 8.259 8.259 7.655 0.604 RESID 100 (G): N 108.744 108.744 109.399 -0.655 RESID 100 (G): C 175.056 175.056 174.978 0.078 RESID 100 (G): CA 45.867 45.867 45.112 0.755 RESID 100 (G): H 8.155 8.155 8.305 -0.150 RESID 101 (G): N 108.800 108.800 110.662 -1.862 RESID 101 (G): C 174.526 174.526 173.661 0.865 RESID 101 (G): CA 45.784 45.784 44.812 0.972 RESID 101 (G): H 8.317 8.317 8.444 -0.127 RESID 102 (E): N 120.334 120.334 120.864 -0.530 RESID 102 (E): HA 4.295 4.295 4.459 -0.164 RESID 102 (E): C 177.160 177.160 176.753 0.407 RESID 102 (E): CA 56.936 56.936 55.942 0.994 RESID 102 (E): CB 30.003 30.003 30.500 -0.497 RESID 102 (E): H 8.355 8.355 8.238 0.117 RESID 103 (G): N 109.395 109.395 114.632 -5.237 RESID 103 (G): C 174.905 174.905 173.586 1.319 RESID 103 (G): CA 45.673 45.673 45.253 0.420 RESID 103 (G): H 8.446 8.446 8.810 -0.364 RESID 104 (G): N 108.542 108.542 108.028 0.514 RESID 104 (G): C 174.905 174.905 172.684 2.221 RESID 104 (G): CA 45.641 45.641 45.123 0.518 RESID 104 (G): H 8.235 8.235 7.953 0.282 RESID 105 (G): N 108.542 108.542 108.130 0.412 RESID 105 (G): C 174.526 174.526 173.931 0.595 RESID 105 (G): CA 45.653 45.653 45.526 0.127 RESID 105 (G): H 8.235 8.235 8.521 -0.286 RESID 106 (E): N 120.310 120.310 123.558 -3.248 RESID 106 (E): HA 4.251 4.251 4.279 -0.028 RESID 106 (E): C 177.363 177.363 177.354 0.009 RESID 106 (E): CA 57.441 57.441 56.341 1.100 RESID 106 (E): CB 29.610 29.610 29.169 0.441 RESID 106 (E): H 8.380 8.380 8.216 0.164 RESID 107 (G): N 108.339 108.339 113.510 -5.171 RESID 107 (G): C 175.755 175.755 175.685 0.070 RESID 107 (G): CA 46.427 46.427 46.363 0.064 RESID 107 (G): H 8.317 8.317 8.719 -0.402 RESID 108 (I): N 120.595 120.595 121.948 -1.353 RESID 108 (I): HA 3.949 3.949 3.674 0.275 RESID 108 (I): C 176.816 176.816 177.494 -0.678 RESID 108 (I): CA 65.522 65.522 64.631 0.891 RESID 108 (I): CB 37.484 37.484 37.556 -0.072 RESID 108 (I): H 8.099 8.099 8.048 0.051 RESID 109 (D): N 121.592 121.592 119.125 2.467 RESID 109 (D): HA 4.317 4.317 4.370 -0.053 RESID 109 (D): C 176.972 176.972 178.534 -1.562 RESID 109 (D): CA 57.157 57.157 58.324 -1.167 RESID 109 (D): CB 39.868 39.868 40.055 -0.187 RESID 109 (D): H 8.234 8.234 8.145 0.089 RESID 110 (R): N 118.062 118.062 120.215 -2.153 RESID 110 (R): HA 4.014 4.014 4.109 -0.095 RESID 110 (R): C 176.625 176.625 178.717 -2.092 RESID 110 (R): CA 59.739 59.739 59.058 0.681 RESID 110 (R): CB 30.115 30.115 30.171 -0.056 RESID 110 (R): H 7.788 7.788 7.584 0.204 RESID 111 (L): N 120.157 120.157 120.475 -0.318 RESID 111 (L): HA 3.941 3.941 4.065 -0.124 RESID 111 (L): CA 58.442 58.442 58.354 0.088 RESID 111 (L): CB 41.974 41.974 41.133 0.841 RESID 111 (L): H 7.966 7.966 8.235 -0.269 RESID 112 (C): N 116.886 116.886 117.249 -0.363 RESID 112 (C): HA 4.047 4.047 3.983 0.064 RESID 112 (C): C 177.817 177.817 177.201 0.616 RESID 112 (C): CA 64.614 64.614 63.877 0.737 RESID 112 (C): CB 27.053 27.053 27.597 -0.544 RESID 112 (C): H 8.405 8.405 7.845 0.560 RESID 113 (L): N 119.564 119.564 121.709 -2.145 RESID 113 (L): HA 4.059 4.059 3.775 0.284 RESID 113 (L): C 179.889 179.889 179.080 0.809 RESID 113 (L): CA 58.510 58.510 58.321 0.189 RESID 113 (L): CB 41.909 41.909 41.705 0.204 RESID 113 (L): H 8.165 8.165 8.204 -0.039 RESID 114 (M): N 120.780 120.780 117.486 3.294 RESID 114 (M): HA 4.058 4.058 4.007 0.051 RESID 114 (M): C 178.998 178.998 178.381 0.617 RESID 114 (M): CA 59.512 59.512 59.167 0.345 RESID 114 (M): CB 31.952 31.952 32.324 -0.372 RESID 114 (M): H 8.487 8.487 8.630 -0.143 RESID 115 (A): N 121.292 121.292 121.965 -0.673 RESID 115 (A): HA 3.991 3.991 4.114 -0.123 RESID 115 (A): C 177.967 177.967 179.426 -1.459 RESID 115 (A): CA 55.595 55.595 54.848 0.747 RESID 115 (A): CB 18.239 18.239 17.984 0.255 RESID 115 (A): H 8.650 8.650 7.629 1.021 RESID 116 (F): N 116.448 116.448 119.189 -2.741 RESID 116 (F): HA 4.160 4.160 4.067 0.093 RESID 116 (F): C 178.156 178.156 177.305 0.851 RESID 116 (F): CA 61.427 61.427 60.108 1.319 RESID 116 (F): CB 38.386 38.386 39.195 -0.809 RESID 116 (F): H 8.643 8.643 8.008 0.635 RESID 117 (S): N 117.735 117.735 115.697 2.038 RESID 117 (S): HA 4.106 4.106 3.947 0.159 RESID 117 (S): C 176.592 176.592 176.416 0.176 RESID 117 (S): CA 63.216 63.216 62.401 0.815 RESID 117 (S): H 7.820 7.820 8.361 -0.541 RESID 118 (V): N 123.351 123.351 121.093 2.258 RESID 118 (V): HA 3.589 3.589 3.710 -0.121 RESID 118 (V): C 178.998 178.998 176.902 2.096 RESID 118 (V): CA 67.572 67.572 65.522 2.050 RESID 118 (V): CB 31.791 31.791 31.808 -0.017 RESID 118 (V): H 8.564 8.564 7.447 1.117 RESID 119 (F): N 121.439 121.439 118.127 3.312 RESID 119 (F): HA 4.031 4.031 4.137 -0.106 RESID 119 (F): CA 61.672 61.672 61.190 0.482 RESID 119 (F): CB 38.397 38.397 38.363 0.034 RESID 119 (F): H 8.683 8.683 7.921 0.762 RESID 120 (T): HA 3.727 3.727 3.922 -0.195 RESID 120 (T): C 176.743 176.743 176.116 0.627 RESID 120 (T): CA 68.301 68.301 65.326 2.975 RESID 121 (I): N 118.724 118.724 122.629 -3.905 RESID 121 (I): HA 3.587 3.587 3.689 -0.102 RESID 121 (I): C 176.625 176.625 177.793 -1.168 RESID 121 (I): CA 65.501 65.501 65.402 0.099 RESID 121 (I): CB 37.452 37.452 37.763 -0.311 RESID 121 (I): H 8.021 8.021 7.270 0.751 RESID 122 (I): N 119.435 119.435 118.871 0.564 RESID 122 (I): HA 3.620 3.620 3.752 -0.132 RESID 122 (I): C 177.540 177.540 177.944 -0.404 RESID 122 (I): CA 65.522 65.522 62.753 2.769 RESID 122 (I): CB 37.441 37.441 36.238 1.203 RESID 122 (I): H 7.894 7.894 8.275 -0.381 RESID 123 (C): N 116.809 116.809 119.066 -2.257 RESID 123 (C): HA 3.885 3.885 3.471 0.414 RESID 123 (C): C 177.425 177.425 176.289 1.136 RESID 123 (C): CA 64.121 64.121 63.889 0.232 RESID 123 (C): CB 26.940 26.940 27.346 -0.406 RESID 123 (C): H 8.206 8.206 7.452 0.754 RESID 124 (T): N 115.712 115.712 115.574 0.138 RESID 124 (T): HA 3.710 3.710 3.838 -0.128 RESID 124 (T): CA 68.236 68.236 66.627 1.609 RESID 124 (T): H 7.901 7.901 7.720 0.181 RESID 125 (I): N 118.755 118.755 119.242 -0.487 RESID 125 (I): HA 3.717 3.717 3.937 -0.220 RESID 125 (I): CA 65.759 65.759 63.561 2.198 RESID 125 (I): CB 37.623 37.623 37.690 -0.067 RESID 125 (I): H 7.939 7.939 7.402 0.537 RESID 126 (G): N 105.948 105.948 109.168 -3.220 RESID 126 (G): C 175.794 175.794 175.928 -0.134 RESID 126 (G): CA 46.427 46.427 47.133 -0.706 RESID 126 (G): H 8.383 8.383 7.662 0.721 RESID 127 (I): N 120.859 120.859 117.608 3.251 RESID 127 (I): HA 3.959 3.959 4.061 -0.102 RESID 127 (I): C 177.090 177.090 177.123 -0.033 RESID 127 (I): CA 63.120 63.120 63.195 -0.075 RESID 127 (I): CB 37.742 37.742 38.013 -0.271 RESID 127 (I): H 8.095 8.095 7.761 0.334 RESID 128 (L): N 122.601 122.601 121.708 0.893 RESID 128 (L): HA 4.118 4.118 3.989 0.129 RESID 128 (L): C 178.269 178.269 178.399 -0.130 RESID 128 (L): CA 57.521 57.521 58.043 -0.522 RESID 128 (L): CB 42.130 42.130 42.242 -0.112 RESID 128 (L): H 8.373 8.373 7.321 1.052 RESID 129 (M): N 116.856 116.856 114.833 2.023 RESID 129 (M): HA 4.117 4.117 4.309 -0.192 RESID 129 (M): C 176.393 176.393 178.045 -1.652 RESID 129 (M): CA 57.183 57.183 56.778 0.405 RESID 129 (M): H 7.992 7.992 7.645 0.347 RESID 130 (S): N 112.314 112.314 115.747 -3.433 RESID 130 (S): HA 4.407 4.407 4.430 -0.023 RESID 130 (S): C 173.598 173.598 174.803 -1.205 RESID 130 (S): CA 59.453 59.453 59.566 -0.113 RESID 130 (S): CB 63.992 63.992 64.003 -0.011 RESID 130 (S): H 7.511 7.511 7.748 -0.237 RESID 131 (A): N 124.666 124.666 124.198 0.468 RESID 131 (A): HA 4.471 4.471 4.846 -0.375 RESID 131 (A): CA 51.231 51.231 49.548 1.683 RESID 131 (A): CB 18.419 18.419 19.265 -0.846 RESID 131 (A): H 7.704 7.704 7.671 0.033 RESID 132 (P): HA 4.401 4.401 4.588 -0.187 RESID 132 (P): C 176.530 176.530 176.594 -0.064 RESID 132 (P): CA 64.164 64.164 61.643 2.521 RESID 132 (P): CB 31.192 31.192 32.505 -1.313 RESID 133 (N): N 114.774 114.774 117.256 -2.482 RESID 133 (N): HA 4.534 4.534 4.792 -0.258 RESID 133 (N): C 175.456 175.456 175.175 0.281 RESID 133 (N): CA 54.058 54.058 53.402 0.656 RESID 133 (N): CB 38.435 38.435 37.698 0.737 RESID 133 (N): H 8.180 8.180 8.449 -0.269 RESID 134 (F): N 118.679 118.679 123.861 -5.182 RESID 134 (F): HA 4.538 4.538 4.482 0.056 RESID 134 (F): C 175.080 175.080 175.758 -0.678 RESID 134 (F): CA 58.653 58.653 59.672 -1.019 RESID 134 (F): CB 39.594 39.594 39.975 -0.381 RESID 134 (F): H 7.953 7.953 8.465 -0.512 RESID 135 (V): N 115.300 115.300 119.029 -3.729 RESID 135 (V): HA 4.063 4.063 4.317 -0.254 RESID 135 (V): C 174.837 174.837 174.939 -0.102 RESID 135 (V): CA 62.330 62.330 61.678 0.652 RESID 135 (V): CB 32.947 32.947 33.629 -0.682 RESID 135 (V): H 7.556 7.556 7.982 -0.426 RESID 136 (E): N 121.084 121.084 124.189 -3.105 RESID 136 (E): HA 4.281 4.281 4.582 -0.301 RESID 136 (E): C 174.971 174.971 176.492 -1.521 RESID 136 (E): CA 56.302 56.302 55.859 0.443 RESID 136 (E): CB 29.836 29.836 30.983 -1.147 RESID 136 (E): H 7.851 7.851 8.476 -0.625 N HA C CA CB H RESID 6 (E): -1.155 -0.270 -0.818 0.715 0.362 -0.438 RESID 7 (L): -2.372 0.010 -0.879 -0.151 0.064 -0.112 RESID 8 (Y): 0.959 -0.100 -0.423 -0.609 0.283 -0.983 RESID 9 (Y): -1.950 -0.105 0.222 0.668 -0.104 0.395 RESID 10 (G): -1.284 ----- -0.956 0.317 ----- -0.216 RESID 11 (L): -1.065 0.186 -0.717 0.409 0.063 0.054 RESID 12 (N): -1.566 -0.055 -1.570 0.415 1.341 -0.017 RESID 13 (L): -2.468 0.292 -0.326 -0.124 -0.083 -0.030 RESID 14 (L): 0.745 0.271 ----- -1.232 0.231 0.490 RESID 15 (I): 2.806 -0.250 ----- -1.119 2.376 0.270 RESID 16 (P): ----- -0.195 -1.440 0.857 -0.012 ----- RESID 17 (C): -4.394 0.003 0.777 -0.196 -0.534 -0.261 RESID 18 (V): 2.651 -0.175 ----- 1.243 0.054 0.514 RESID 19 (L): -0.532 -0.040 -0.452 0.090 0.209 0.711 RESID 20 (I): -1.340 0.067 -1.109 -0.565 0.148 -0.276 RESID 21 (S): 0.041 0.029 -0.467 1.533 ----- -0.152 RESID 22 (A): -2.503 0.014 ----- 0.906 -0.076 0.388 RESID 23 (L): ----- 0.010 ----- 0.188 ----- ----- RESID 24 (A): -1.633 -0.083 -0.798 0.583 0.198 0.352 RESID 25 (L): -3.658 0.070 0.144 0.456 -0.050 0.356 RESID 26 (L): -6.816 0.050 -0.287 -0.343 0.191 0.463 RESID 27 (V): -2.089 -0.237 ----- 0.410 -0.105 0.616 RESID 28 (F): -3.500 0.027 -0.783 -0.029 -0.629 0.155 RESID 29 (L): -0.834 0.240 0.537 -1.432 -1.011 -0.060 RESID 30 (L): 2.181 -0.328 ----- 2.100 -1.440 0.194 RESID 31 (P): ----- -0.118 0.394 0.657 0.851 ----- RESID 32 (A): -3.161 -0.227 -0.107 1.930 -1.478 0.550 RESID 33 (D): -2.910 -0.195 0.515 -0.289 1.333 -0.502 RESID 34 (S): -0.160 -0.169 0.183 1.424 -0.412 0.172 RESID 35 (G): 0.369 ----- 0.235 1.341 ----- 0.374 RESID 36 (E): -0.045 0.154 ----- -0.863 0.232 -0.515 RESID 37 (K): 4.506 -0.124 ----- -0.990 0.005 0.126 RESID 38 (I): -1.171 -0.193 ----- 1.388 -0.004 0.645 RESID 39 (S): -0.768 -0.090 -0.685 1.566 ----- 0.213 RESID 40 (L): 0.823 -0.177 -0.507 1.244 0.304 -0.263 RESID 41 (G): -1.830 ----- ----- 0.727 ----- 0.491 RESID 42 (I): ----- -0.317 ----- 1.864 ----- ----- RESID 43 (T): -0.603 -0.349 -0.636 0.580 ----- 0.465 RESID 44 (V): 3.876 -0.329 0.036 1.196 0.241 -0.097 RESID 45 (L): -1.803 -0.023 1.945 1.160 -0.127 0.787 RESID 46 (L): -0.006 -0.007 -0.125 0.335 0.546 0.560 RESID 47 (S): 0.323 -0.020 ----- 1.807 0.623 -0.111 RESID 48 (L): ----- -0.354 -0.396 0.224 0.005 ----- RESID 49 (T): 2.170 -0.342 -0.903 2.617 ----- 0.577 RESID 50 (V): -2.878 -0.188 -0.509 1.029 0.423 0.343 RESID 51 (F): -0.889 -0.024 -0.744 -0.104 ----- -0.071 RESID 52 (M): -2.899 0.734 -0.045 -0.263 -0.414 -0.369 RESID 53 (L): 1.141 -0.101 -0.733 0.107 0.823 0.445 RESID 54 (L): -1.501 -0.090 -0.631 -0.290 0.092 0.722 RESID 55 (V): 0.382 -0.595 -0.677 1.757 1.511 -0.171 RESID 56 (A): -3.874 -0.074 -0.079 -0.207 0.227 -0.028 RESID 57 (E): -5.267 0.203 -1.198 -1.503 -0.194 0.018 RESID 58 (I): -4.527 0.245 -0.758 -0.931 -0.689 0.122 RESID 59 (M): -0.381 -0.405 ----- 3.088 -0.036 -0.142 RESID 60 (P): ----- -0.266 0.529 0.924 -1.521 ----- RESID 61 (S): 0.888 -0.254 0.607 0.488 0.062 -0.045 RESID 62 (T): 2.794 -0.209 -0.480 -0.321 ----- 0.323 RESID 63 (S): -1.455 0.132 -1.191 -2.064 0.651 0.030 RESID 64 (D): 0.970 -0.057 -0.194 -0.650 0.140 -0.291 RESID 65 (S): 3.101 0.249 0.719 -0.699 1.463 -0.571 RESID 66 (S): 3.710 -0.103 ----- 1.944 0.080 0.210 RESID 67 (P): ----- -0.292 1.125 0.866 -0.676 ----- RESID 68 (S): -5.202 0.014 -0.654 -1.266 -0.035 -0.319 RESID 69 (I): 0.061 -0.224 1.089 1.137 -0.403 -0.025 RESID 70 (A): -0.960 -0.027 0.268 0.183 0.390 -0.073 RESID 71 (Q): -1.291 -0.158 ----- 0.083 0.280 -0.602 RESID 72 (Y): 0.434 -0.024 1.110 0.030 -0.026 0.691 RESID 73 (F): -1.867 -0.049 0.144 0.040 -0.975 -0.313 RESID 74 (A): 0.539 -0.220 -0.744 0.558 0.563 0.195 RESID 75 (S): -0.514 -0.187 ----- 2.010 ----- 0.141 RESID 76 (T): -2.595 -0.695 0.269 1.339 ----- 0.622 RESID 77 (M): -1.900 -0.080 ----- 0.941 -0.109 0.580 RESID 78 (I): -0.822 -0.216 ----- 0.440 -0.332 0.680 RESID 79 (I): 0.127 -0.111 0.171 1.489 -0.860 0.780 RESID 80 (V): -1.366 0.054 ----- 0.421 0.612 -0.125 RESID 81 (G): -1.173 ----- -1.503 0.557 ----- 0.167 RESID 82 (L): -0.507 -0.064 -0.740 0.916 1.351 0.984 RESID 83 (S): 1.512 -0.212 ----- 2.830 ----- 0.555 RESID 84 (V): -1.065 -0.447 ----- 2.254 ----- 0.590 RESID 85 (V): -4.015 -0.542 0.039 1.729 -0.346 0.621 RESID 86 (V): -0.416 -0.571 0.772 2.331 0.710 0.187 RESID 87 (T): 1.120 -0.509 -1.226 3.126 ----- 0.167 RESID 88 (V): 0.302 -0.128 -0.490 1.716 0.297 0.666 RESID 89 (I): -0.539 0.241 -0.003 -0.585 0.036 1.028 RESID 90 (V): 1.193 0.261 ----- -1.086 ----- 0.780 RESID 91 (L): -0.314 0.048 ----- -0.832 0.002 0.092 RESID 92 (Q): ----- 0.237 -1.844 -0.979 0.992 ----- RESID 93 (Y): 2.171 0.217 0.584 -0.132 0.460 0.834 RESID 94 (H): 4.431 -0.005 ----- 0.424 1.165 0.785 RESID 95 (H): -2.747 0.157 ----- -1.917 -1.031 0.192 RESID 96 (H): ----- 0.142 -0.828 -1.286 1.079 ----- RESID 97 (D): -3.147 0.124 ----- -0.168 -1.939 0.067 RESID 98 (P): ----- 0.034 0.264 -0.030 -0.517 ----- RESID 99 (D): 1.557 -0.035 1.129 0.101 -1.355 0.604 RESID 100 (G): -0.655 ----- 0.078 0.755 ----- -0.150 RESID 101 (G): -1.862 ----- 0.865 0.972 ----- -0.127 RESID 102 (E): -0.530 -0.164 0.407 0.994 -0.497 0.117 RESID 103 (G): -5.237 ----- 1.319 0.420 ----- -0.364 RESID 104 (G): 0.514 ----- 2.221 0.518 ----- 0.282 RESID 105 (G): 0.412 ----- 0.595 0.127 ----- -0.286 RESID 106 (E): -3.248 -0.028 0.009 1.100 0.441 0.164 RESID 107 (G): -5.171 ----- 0.070 0.064 ----- -0.402 RESID 108 (I): -1.353 0.275 -0.678 0.891 -0.072 0.051 RESID 109 (D): 2.467 -0.053 -1.562 -1.167 -0.187 0.089 RESID 110 (R): -2.153 -0.095 -2.092 0.681 -0.056 0.204 RESID 111 (L): -0.318 -0.124 ----- 0.088 0.841 -0.269 RESID 112 (C): -0.363 0.064 0.616 0.737 -0.544 0.560 RESID 113 (L): -2.145 0.284 0.809 0.189 0.204 -0.039 RESID 114 (M): 3.294 0.051 0.617 0.345 -0.372 -0.143 RESID 115 (A): -0.673 -0.123 -1.459 0.747 0.255 1.021 RESID 116 (F): -2.741 0.093 0.851 1.319 -0.809 0.635 RESID 117 (S): 2.038 0.159 0.176 0.815 ----- -0.541 RESID 118 (V): 2.258 -0.121 2.096 2.050 -0.017 1.117 RESID 119 (F): 3.312 -0.106 ----- 0.482 0.034 0.762 RESID 120 (T): ----- -0.195 0.627 2.975 ----- ----- RESID 121 (I): -3.905 -0.102 -1.168 0.099 -0.311 0.751 RESID 122 (I): 0.564 -0.132 -0.404 2.769 1.203 -0.381 RESID 123 (C): -2.257 0.414 1.136 0.232 -0.406 0.754 RESID 124 (T): 0.138 -0.128 ----- 1.609 ----- 0.181 RESID 125 (I): -0.487 -0.220 ----- 2.198 -0.067 0.537 RESID 126 (G): -3.220 ----- -0.134 -0.706 ----- 0.721 RESID 127 (I): 3.251 -0.102 -0.033 -0.075 -0.271 0.334 RESID 128 (L): 0.893 0.129 -0.130 -0.522 -0.112 1.052 RESID 129 (M): 2.023 -0.192 -1.652 0.405 ----- 0.347 RESID 130 (S): -3.433 -0.023 -1.205 -0.113 -0.011 -0.237 RESID 131 (A): 0.468 -0.375 ----- 1.683 -0.846 0.033 RESID 132 (P): ----- -0.187 -0.064 2.521 -1.313 ----- RESID 133 (N): -2.482 -0.258 0.281 0.656 0.737 -0.269 RESID 134 (F): -5.182 0.056 -0.678 -1.019 -0.381 -0.512 RESID 135 (V): -3.729 -0.254 -0.102 0.652 -0.682 -0.426 RESID 136 (E): -3.105 -0.301 -1.521 0.443 -1.147 -0.625 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 120 Average Difference: 0.771 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 132 Average Difference: 0.065 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 100 Average Difference: 0.164 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 132 Average Difference: -0.516 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.714 ppm Count: 103 Average Difference: -0.019 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 120 Average Difference: -0.174 +/- 0.448 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.134 -2.103 RESID 5 (E): HA 4.023 4.023 4.136 -0.113 RESID 5 (E): C 178.676 178.676 178.861 -0.185 RESID 5 (E): CA 59.308 59.308 58.522 0.786 RESID 5 (E): CB 29.905 29.905 29.501 0.404 RESID 5 (E): H 7.978 7.978 8.639 -0.661 RESID 6 (E): N 118.528 118.528 120.505 -1.977 RESID 6 (E): HA 4.033 4.033 4.390 -0.357 RESID 6 (E): C 178.335 178.335 178.963 -0.628 RESID 6 (E): CA 59.526 59.526 58.592 0.934 RESID 6 (E): CB 29.739 29.739 29.685 0.054 RESID 6 (E): H 8.159 8.159 8.520 -0.361 RESID 7 (L): N 119.046 119.046 120.522 -1.476 RESID 7 (L): HA 4.019 4.019 3.969 0.050 RESID 7 (L): C 178.172 178.172 178.743 -0.571 RESID 7 (L): CA 58.024 58.024 58.523 -0.499 RESID 7 (L): CB 41.907 41.907 41.968 -0.060 RESID 7 (L): H 7.859 7.859 8.249 -0.390 RESID 8 (Y): N 117.575 117.575 116.421 1.154 RESID 8 (Y): HA 4.097 4.097 4.161 -0.064 RESID 8 (Y): C 177.996 177.996 177.990 0.006 RESID 8 (Y): CA 60.965 60.965 61.680 -0.715 RESID 8 (Y): CB 38.223 38.223 37.761 0.462 RESID 8 (Y): H 7.983 7.983 7.970 0.013 RESID 9 (Y): N 119.102 119.102 120.621 -1.519 RESID 9 (Y): HA 4.131 4.131 4.102 0.029 RESID 9 (Y): C 178.111 178.111 178.076 0.035 RESID 9 (Y): CA 61.429 61.429 61.727 -0.298 RESID 9 (Y): CB 38.322 38.322 38.271 0.051 RESID 9 (Y): H 8.262 8.262 7.833 0.429 RESID 10 (G): N 105.758 105.758 106.411 -0.653 RESID 10 (G): C 175.281 175.281 175.946 -0.665 RESID 10 (G): CA 47.308 47.308 46.906 0.402 RESID 10 (G): H 8.395 8.395 8.089 0.306 RESID 11 (L): N 121.046 121.046 122.935 -1.889 RESID 11 (L): HA 4.029 4.029 3.829 0.200 RESID 11 (L): C 177.943 177.943 178.579 -0.636 RESID 11 (L): CA 58.259 58.259 58.142 0.117 RESID 11 (L): CB 41.896 41.896 42.029 -0.133 RESID 11 (L): H 8.496 8.496 7.928 0.568 RESID 12 (N): N 115.257 115.257 116.467 -1.210 RESID 12 (N): HA 4.351 4.351 4.402 -0.051 RESID 12 (N): C 175.617 175.617 177.388 -1.771 RESID 12 (N): CA 56.044 56.044 55.686 0.358 RESID 12 (N): CB 39.643 39.643 38.306 1.337 RESID 12 (N): H 7.867 7.867 8.337 -0.470 RESID 13 (L): N 115.485 115.485 117.896 -2.411 RESID 13 (L): HA 4.381 4.381 4.099 0.282 RESID 13 (L): C 177.603 177.603 178.075 -0.472 RESID 13 (L): CA 56.297 56.297 56.466 -0.169 RESID 13 (L): CB 42.221 42.221 42.347 -0.126 RESID 13 (L): H 7.405 7.405 7.468 -0.063 RESID 14 (L): N 121.588 121.588 120.953 0.635 RESID 14 (L): HA 4.229 4.229 4.032 0.197 RESID 14 (L): CA 56.314 56.314 57.660 -1.346 RESID 14 (L): CB 42.156 42.156 41.949 0.207 RESID 14 (L): H 8.152 8.152 7.684 0.468 RESID 15 (I): N 124.062 124.062 121.326 2.736 RESID 15 (I): HA 3.505 3.505 3.781 -0.276 RESID 15 (I): CA 65.938 65.938 67.161 -1.223 RESID 15 (I): CB 37.441 37.441 35.144 2.297 RESID 15 (I): H 8.053 8.053 7.822 0.231 RESID 16 (P): HA 4.110 4.110 4.349 -0.239 RESID 16 (P): C 177.481 177.481 179.018 -1.537 RESID 16 (P): CA 66.636 66.636 65.760 0.876 RESID 16 (P): CB 31.007 31.007 30.904 0.103 RESID 17 (C): N 113.246 113.246 117.264 -4.018 RESID 17 (C): HA 3.931 3.931 4.022 -0.091 RESID 17 (C): C 177.471 177.471 177.165 0.306 RESID 17 (C): CA 64.467 64.467 64.895 -0.428 RESID 17 (C): CB 26.898 26.898 27.015 -0.117 RESID 17 (C): H 7.212 7.212 7.432 -0.220 RESID 18 (V): N 121.584 121.584 119.811 1.773 RESID 18 (V): HA 3.549 3.549 3.784 -0.235 RESID 18 (V): CA 66.975 66.975 66.222 0.753 RESID 18 (V): CB 31.769 31.769 32.140 -0.371 RESID 18 (V): H 8.430 8.430 8.066 0.364 RESID 19 (L): N 121.697 121.697 121.865 -0.168 RESID 19 (L): HA 3.958 3.958 3.973 -0.015 RESID 19 (L): C 178.109 178.109 178.405 -0.296 RESID 19 (L): CA 58.271 58.271 58.329 -0.058 RESID 19 (L): CB 41.971 41.971 41.541 0.430 RESID 19 (L): H 8.236 8.236 7.660 0.576 RESID 20 (I): N 116.592 116.592 118.240 -1.648 RESID 20 (I): HA 3.617 3.617 3.615 0.002 RESID 20 (I): C 176.990 176.990 178.614 -1.624 RESID 20 (I): CA 65.162 65.162 64.197 0.965 RESID 20 (I): CB 37.441 37.441 36.174 1.267 RESID 20 (I): H 8.316 8.316 8.291 0.025 RESID 21 (S): N 115.835 115.835 115.780 0.055 RESID 21 (S): HA 4.054 4.054 3.949 0.105 RESID 21 (S): C 176.114 176.114 176.712 -0.598 RESID 21 (S): CA 63.600 63.600 62.105 1.495 RESID 21 (S): H 7.764 7.764 7.682 0.082 RESID 22 (A): N 122.587 122.587 124.940 -2.353 RESID 22 (A): HA 3.957 3.957 4.118 -0.161 RESID 22 (A): CA 56.071 56.071 54.982 1.089 RESID 22 (A): CB 18.245 18.245 18.300 -0.056 RESID 22 (A): H 8.242 8.242 8.136 0.106 RESID 23 (L): HA 3.934 3.934 3.979 -0.045 RESID 23 (L): CA 58.245 58.245 57.660 0.585 RESID 24 (A): N 119.601 119.601 121.176 -1.575 RESID 24 (A): HA 3.945 3.945 4.112 -0.167 RESID 24 (A): C 178.759 178.759 179.275 -0.516 RESID 24 (A): CA 55.452 55.452 54.747 0.705 RESID 24 (A): CB 18.309 18.309 18.135 0.174 RESID 24 (A): H 8.324 8.324 8.123 0.201 RESID 25 (L): N 116.470 116.470 120.787 -4.317 RESID 25 (L): HA 3.955 3.955 3.756 0.199 RESID 25 (L): C 178.370 178.370 178.310 0.060 RESID 25 (L): CA 58.173 58.173 57.886 0.287 RESID 25 (L): CB 41.952 41.952 41.946 0.007 RESID 25 (L): H 8.063 8.063 7.560 0.503 RESID 26 (L): N 112.846 112.846 119.370 -6.524 RESID 26 (L): HA 4.048 4.048 4.058 -0.010 RESID 26 (L): C 178.264 178.264 178.815 -0.551 RESID 26 (L): CA 58.232 58.232 58.289 -0.057 RESID 26 (L): CB 42.116 42.116 41.647 0.470 RESID 26 (L): H 8.096 8.096 7.791 0.305 RESID 27 (V): N 114.825 114.825 117.306 -2.481 RESID 27 (V): HA 3.560 3.560 3.808 -0.248 RESID 27 (V): CA 66.180 66.180 65.001 1.179 RESID 27 (V): CB 31.662 31.662 31.140 0.522 RESID 27 (V): H 7.901 7.901 7.178 0.723 RESID 28 (F): N 116.056 116.056 119.653 -3.597 RESID 28 (F): HA 4.268 4.268 4.129 0.139 RESID 28 (F): C 176.498 176.498 177.645 -1.147 RESID 28 (F): CA 60.731 60.731 61.433 -0.702 RESID 28 (F): CB 38.365 38.365 38.551 -0.186 RESID 28 (F): H 7.951 7.951 8.259 -0.308 RESID 29 (L): N 116.753 116.753 115.222 1.531 RESID 29 (L): HA 4.335 4.335 4.203 0.132 RESID 29 (L): C 176.971 176.971 177.139 -0.168 RESID 29 (L): CA 55.598 55.598 56.595 -0.997 RESID 29 (L): CB 41.956 41.956 42.152 -0.196 RESID 29 (L): H 7.923 7.923 7.752 0.171 RESID 30 (L): N 119.945 119.945 118.502 1.443 RESID 30 (L): HA 4.419 4.419 4.771 -0.352 RESID 30 (L): CA 54.251 54.251 51.008 3.243 RESID 30 (L): CB 41.985 41.985 41.641 0.344 RESID 30 (L): H 7.463 7.463 7.218 0.245 RESID 31 (P): HA 4.483 4.483 4.432 0.051 RESID 31 (P): C 176.353 176.353 175.570 0.783 RESID 31 (P): CA 63.133 63.133 62.550 0.583 RESID 31 (P): CB 31.189 31.189 30.740 0.449 RESID 32 (A): N 123.652 123.652 127.276 -3.624 RESID 32 (A): HA 4.242 4.242 4.588 -0.346 RESID 32 (A): C 177.196 177.196 176.137 1.059 RESID 32 (A): CA 52.857 52.857 50.686 2.171 RESID 32 (A): CB 19.335 19.335 21.924 -2.589 RESID 32 (A): H 8.195 8.195 7.706 0.489 RESID 33 (D): N 118.001 118.001 124.052 -6.051 RESID 33 (D): HA 4.553 4.553 4.653 -0.100 RESID 33 (D): C 176.625 176.625 176.598 0.027 RESID 33 (D): CA 54.352 54.352 54.665 -0.313 RESID 33 (D): CB 41.214 41.214 41.023 0.191 RESID 33 (D): H 8.239 8.239 8.783 -0.544 RESID 34 (S): N 115.720 115.720 114.759 0.961 RESID 34 (S): HA 4.293 4.293 4.332 -0.039 RESID 34 (S): C 175.478 175.478 175.283 0.195 RESID 34 (S): CA 60.288 60.288 59.709 0.579 RESID 34 (S): CB 63.500 63.500 63.538 -0.038 RESID 34 (S): H 8.172 8.172 7.966 0.206 RESID 35 (G): N 109.872 109.872 107.729 2.143 RESID 35 (G): C 175.245 175.245 174.775 0.470 RESID 35 (G): CA 46.463 46.463 45.213 1.250 RESID 35 (G): H 8.473 8.473 7.990 0.483 RESID 36 (E): N 121.668 121.668 122.130 -0.462 RESID 36 (E): HA 4.185 4.185 3.944 0.241 RESID 36 (E): CA 58.361 58.361 58.827 -0.466 RESID 36 (E): CB 29.664 29.664 29.543 0.121 RESID 36 (E): H 8.240 8.240 8.723 -0.483 RESID 37 (K): N 124.380 124.380 120.449 3.931 RESID 37 (K): HA 3.934 3.934 4.065 -0.131 RESID 37 (K): CA 58.205 58.205 58.978 -0.773 RESID 37 (K): CB 31.843 31.843 32.023 -0.180 RESID 37 (K): H 8.433 8.433 8.039 0.394 RESID 38 (I): N 116.747 116.747 118.618 -1.871 RESID 38 (I): HA 3.696 3.696 3.955 -0.259 RESID 38 (I): CA 64.800 64.800 63.378 1.422 RESID 38 (I): CB 37.774 37.774 37.943 -0.169 RESID 38 (I): H 8.249 8.249 7.972 0.277 RESID 39 (S): N 115.805 115.805 116.660 -0.855 RESID 39 (S): HA 4.027 4.027 4.233 -0.206 RESID 39 (S): C 176.123 176.123 176.946 -0.823 RESID 39 (S): CA 63.514 63.514 61.784 1.730 RESID 39 (S): H 8.136 8.136 7.550 0.586 RESID 40 (L): N 121.327 121.327 118.077 3.250 RESID 40 (L): HA 3.966 3.966 4.466 -0.500 RESID 40 (L): C 178.392 178.392 178.814 -0.422 RESID 40 (L): CA 58.256 58.256 57.190 1.066 RESID 40 (L): CB 41.909 41.909 41.043 0.866 RESID 40 (L): H 8.228 8.228 8.271 -0.043 RESID 41 (G): N 107.044 107.044 109.041 -1.997 RESID 41 (G): CA 48.005 48.005 47.355 0.650 RESID 41 (G): H 8.482 8.482 7.821 0.661 RESID 42 (I): HA 3.661 3.661 3.928 -0.267 RESID 42 (I): CA 65.217 65.217 62.382 2.835 RESID 43 (T): N 117.322 117.322 118.136 -0.814 RESID 43 (T): HA 3.625 3.625 3.952 -0.327 RESID 43 (T): C 175.995 175.995 176.790 -0.795 RESID 43 (T): CA 68.666 68.666 67.313 1.353 RESID 43 (T): H 8.011 8.011 7.462 0.549 RESID 44 (V): N 123.833 123.833 121.573 2.260 RESID 44 (V): HA 3.569 3.569 3.671 -0.102 RESID 44 (V): C 178.191 178.191 177.574 0.617 RESID 44 (V): CA 67.248 67.248 66.484 0.764 RESID 44 (V): CB 31.576 31.576 31.697 -0.121 RESID 44 (V): H 8.278 8.278 7.702 0.576 RESID 45 (L): N 118.865 118.865 120.285 -1.420 RESID 45 (L): HA 4.048 4.048 4.009 0.039 RESID 45 (L): C 180.075 180.075 178.709 1.366 RESID 45 (L): CA 58.717 58.717 58.401 0.316 RESID 45 (L): CB 41.974 41.974 42.011 -0.037 RESID 45 (L): H 8.038 8.038 7.425 0.613 RESID 46 (L): N 120.099 120.099 118.205 1.894 RESID 46 (L): HA 3.982 3.982 3.977 0.005 RESID 46 (L): C 178.433 178.433 178.682 -0.249 RESID 46 (L): CA 58.396 58.396 57.923 0.472 RESID 46 (L): CB 41.968 41.968 41.688 0.280 RESID 46 (L): H 8.887 8.887 8.476 0.411 RESID 47 (S): N 115.346 115.346 115.445 -0.099 RESID 47 (S): HA 4.046 4.046 4.203 -0.157 RESID 47 (S): CA 63.653 63.653 61.583 2.070 RESID 47 (S): CB 63.274 63.274 63.081 0.193 RESID 47 (S): H 8.128 8.128 7.647 0.481 RESID 48 (L): HA 3.956 3.956 4.289 -0.333 RESID 48 (L): C 178.008 178.008 178.174 -0.166 RESID 48 (L): CA 58.397 58.397 58.487 -0.090 RESID 48 (L): CB 41.888 41.888 42.187 -0.299 RESID 49 (T): N 115.799 115.799 113.904 1.895 RESID 49 (T): HA 3.725 3.725 4.071 -0.346 RESID 49 (T): C 175.952 175.952 176.601 -0.649 RESID 49 (T): CA 68.782 68.782 66.171 2.611 RESID 49 (T): H 8.267 8.267 7.737 0.530 RESID 50 (V): N 118.667 118.667 120.677 -2.010 RESID 50 (V): HA 3.511 3.511 3.739 -0.228 RESID 50 (V): C 177.285 177.285 178.004 -0.719 RESID 50 (V): CA 67.360 67.360 66.643 0.717 RESID 50 (V): CB 31.662 31.662 31.188 0.474 RESID 50 (V): H 8.178 8.178 7.551 0.627 RESID 51 (F): N 118.529 118.529 119.686 -1.157 RESID 51 (F): HA 4.150 4.150 4.224 -0.074 RESID 51 (F): C 177.051 177.051 177.988 -0.937 RESID 51 (F): CA 61.907 61.907 62.039 -0.132 RESID 51 (F): H 8.255 8.255 8.005 0.250 RESID 52 (M): N 116.331 116.331 119.984 -3.653 RESID 52 (M): HA 4.128 4.128 3.877 0.251 RESID 52 (M): C 178.115 178.115 178.024 0.091 RESID 52 (M): CA 58.882 58.882 59.975 -1.093 RESID 52 (M): CB 31.930 31.930 32.741 -0.811 RESID 52 (M): H 8.408 8.408 8.730 -0.322 RESID 53 (L): N 119.984 119.984 119.317 0.667 RESID 53 (L): HA 3.975 3.975 4.003 -0.028 RESID 53 (L): C 178.244 178.244 179.323 -1.079 RESID 53 (L): CA 58.144 58.144 58.175 -0.031 RESID 53 (L): CB 42.116 42.116 41.317 0.799 RESID 53 (L): H 8.099 8.099 7.651 0.448 RESID 54 (L): N 118.145 118.145 120.266 -2.121 RESID 54 (L): HA 3.978 3.978 4.043 -0.065 RESID 54 (L): C 178.026 178.026 178.611 -0.585 RESID 54 (L): CA 58.259 58.259 58.339 -0.080 RESID 54 (L): CB 42.116 42.116 41.990 0.126 RESID 54 (L): H 8.040 8.040 7.411 0.629 RESID 55 (V): N 117.236 117.236 118.248 -1.012 RESID 55 (V): HA 3.422 3.422 3.647 -0.225 RESID 55 (V): C 177.370 177.370 178.203 -0.833 RESID 55 (V): CA 66.793 66.793 66.654 0.139 RESID 55 (V): CB 31.930 31.930 31.404 0.526 RESID 55 (V): H 8.061 8.061 8.011 0.050 RESID 56 (A): N 119.488 119.488 119.762 -0.274 RESID 56 (A): HA 3.953 3.953 4.163 -0.210 RESID 56 (A): C 178.769 178.769 178.116 0.653 RESID 56 (A): CA 54.712 54.712 53.955 0.757 RESID 56 (A): CB 18.659 18.659 18.718 -0.059 RESID 56 (A): H 7.961 7.961 8.139 -0.178 RESID 57 (E): N 113.390 113.390 119.898 -6.508 RESID 57 (E): HA 4.263 4.263 4.140 0.123 RESID 57 (E): C 177.300 177.300 178.286 -0.986 RESID 57 (E): CA 57.203 57.203 58.530 -1.327 RESID 57 (E): CB 29.578 29.578 29.399 0.178 RESID 57 (E): H 7.618 7.618 7.747 -0.129 RESID 58 (I): N 113.877 113.877 112.447 1.430 RESID 58 (I): HA 4.176 4.176 4.169 0.007 RESID 58 (I): C 175.556 175.556 176.832 -1.276 RESID 58 (I): CA 61.911 61.911 62.936 -1.025 RESID 58 (I): CB 38.515 38.515 38.802 -0.287 RESID 58 (I): H 7.676 7.676 7.555 0.121 RESID 59 (M): N 120.029 120.029 120.888 -0.859 RESID 59 (M): HA 4.567 4.567 4.982 -0.415 RESID 59 (M): CA 54.317 54.317 52.434 1.883 RESID 59 (M): CB 33.005 33.005 33.527 -0.522 RESID 59 (M): H 7.640 7.640 7.603 0.037 RESID 60 (P): HA 4.465 4.465 4.671 -0.206 RESID 60 (P): C 176.874 176.874 176.678 0.196 RESID 60 (P): CA 63.525 63.525 62.422 1.103 RESID 60 (P): CB 31.232 31.232 32.330 -1.098 RESID 61 (S): N 115.199 115.199 114.177 1.022 RESID 61 (S): HA 4.476 4.476 4.760 -0.284 RESID 61 (S): C 174.979 174.979 174.037 0.942 RESID 61 (S): CA 58.527 58.527 57.708 0.819 RESID 61 (S): CB 63.554 63.554 63.659 -0.105 RESID 61 (S): H 8.313 8.313 8.392 -0.079 RESID 62 (T): N 114.342 114.342 116.395 -2.053 RESID 62 (T): HA 4.407 4.407 4.559 -0.152 RESID 62 (T): C 174.765 174.765 175.577 -0.812 RESID 62 (T): CA 61.995 61.995 62.105 -0.110 RESID 62 (T): H 8.023 8.023 8.562 -0.539 RESID 63 (S): N 116.548 116.548 117.754 -1.206 RESID 63 (S): HA 4.404 4.404 4.463 -0.059 RESID 63 (S): C 174.351 174.351 174.269 0.082 RESID 63 (S): CA 58.748 58.748 59.076 -0.328 RESID 63 (S): CB 63.992 63.992 63.542 0.450 RESID 63 (S): H 8.190 8.190 8.099 0.091 RESID 64 (D): N 121.604 121.604 122.837 -1.233 RESID 64 (D): HA 4.504 4.504 4.671 -0.167 RESID 64 (D): C 176.016 176.016 174.811 1.205 RESID 64 (D): CA 54.587 54.587 53.956 0.631 RESID 64 (D): CB 41.293 41.293 42.291 -0.999 RESID 64 (D): H 8.166 8.166 8.392 -0.226 RESID 65 (S): N 114.720 114.720 119.408 -4.688 RESID 65 (S): HA 4.429 4.429 4.780 -0.351 RESID 65 (S): C 174.398 174.398 173.459 0.939 RESID 65 (S): CA 58.612 58.612 58.068 0.544 RESID 65 (S): CB 63.992 63.992 63.780 0.212 RESID 65 (S): H 8.022 8.022 8.576 -0.554 RESID 66 (S): N 117.939 117.939 117.936 0.003 RESID 66 (S): HA 4.684 4.684 4.720 -0.036 RESID 66 (S): CA 57.401 57.401 56.685 0.716 RESID 66 (S): CB 64.027 64.027 63.946 0.082 RESID 66 (S): H 8.149 8.149 7.996 0.153 RESID 67 (P): HA 4.373 4.373 4.536 -0.163 RESID 67 (P): C 177.094 177.094 176.579 0.515 RESID 67 (P): CA 63.920 63.920 62.815 1.105 RESID 67 (P): CB 31.275 31.275 32.165 -0.890 RESID 68 (S): N 115.315 115.315 120.370 -5.055 RESID 68 (S): HA 4.437 4.437 4.436 0.001 RESID 68 (S): C 175.206 175.206 175.694 -0.488 RESID 68 (S): CA 58.830 58.830 60.244 -1.414 RESID 68 (S): CB 63.768 63.768 64.198 -0.430 RESID 68 (S): H 8.083 8.083 8.543 -0.460 RESID 69 (I): N 122.021 122.021 123.030 -1.009 RESID 69 (I): HA 3.947 3.947 4.008 -0.061 RESID 69 (I): C 177.493 177.493 176.753 0.740 RESID 69 (I): CA 64.525 64.525 63.385 1.140 RESID 69 (I): CB 37.602 37.602 38.173 -0.571 RESID 69 (I): H 8.452 8.452 8.644 -0.192 RESID 70 (A): N 122.217 122.217 122.515 -0.298 RESID 70 (A): HA 3.964 3.964 3.920 0.044 RESID 70 (A): C 179.564 179.564 179.651 -0.087 RESID 70 (A): CA 55.603 55.603 55.443 0.160 RESID 70 (A): CB 18.255 18.255 17.785 0.470 RESID 70 (A): H 8.286 8.286 8.359 -0.073 RESID 71 (Q): N 116.578 116.578 118.113 -1.535 RESID 71 (Q): HA 3.954 3.954 3.948 0.006 RESID 71 (Q): CA 59.229 59.229 59.262 -0.033 RESID 71 (Q): CB 28.648 28.648 28.501 0.147 RESID 71 (Q): H 7.934 7.934 8.002 -0.068 RESID 72 (Y): N 120.219 120.219 118.695 1.524 RESID 72 (Y): HA 4.191 4.191 4.268 -0.077 RESID 72 (Y): C 179.414 179.414 178.304 1.110 RESID 72 (Y): CA 61.653 61.653 60.831 0.822 RESID 72 (Y): CB 38.376 38.376 38.211 0.165 RESID 72 (Y): H 8.240 8.240 7.536 0.704 RESID 73 (F): N 118.274 118.274 120.879 -2.605 RESID 73 (F): HA 4.168 4.168 4.175 -0.007 RESID 73 (F): C 177.647 177.647 177.127 0.520 RESID 73 (F): CA 61.315 61.315 61.431 -0.116 RESID 73 (F): CB 38.365 38.365 39.263 -0.898 RESID 73 (F): H 8.366 8.366 8.555 -0.189 RESID 74 (A): N 121.474 121.474 121.969 -0.495 RESID 74 (A): HA 3.861 3.861 3.982 -0.121 RESID 74 (A): C 179.197 179.197 179.535 -0.338 RESID 74 (A): CA 55.902 55.902 55.169 0.734 RESID 74 (A): CB 18.689 18.689 18.216 0.472 RESID 74 (A): H 8.576 8.576 8.333 0.243 RESID 75 (S): N 111.824 111.824 113.940 -2.116 RESID 75 (S): HA 4.009 4.009 4.079 -0.070 RESID 75 (S): CA 63.448 63.448 61.595 1.853 RESID 75 (S): H 8.232 8.232 7.832 0.400 RESID 76 (T): N 115.733 115.733 118.298 -2.565 RESID 76 (T): HA 3.444 3.444 4.011 -0.567 RESID 76 (T): C 176.476 176.476 176.031 0.445 RESID 76 (T): CA 67.971 67.971 66.917 1.054 RESID 76 (T): H 8.184 8.184 7.508 0.676 RESID 77 (M): N 119.747 119.747 121.598 -1.851 RESID 77 (M): HA 4.054 4.054 4.044 0.010 RESID 77 (M): CA 59.326 59.326 58.994 0.332 RESID 77 (M): CB 31.995 31.995 32.320 -0.325 RESID 77 (M): H 8.169 8.169 7.460 0.709 RESID 78 (I): N 119.328 119.328 119.952 -0.624 RESID 78 (I): HA 3.478 3.478 3.617 -0.139 RESID 78 (I): CA 65.845 65.845 65.302 0.543 RESID 78 (I): CB 37.387 37.387 37.627 -0.240 RESID 78 (I): H 8.203 8.203 7.379 0.824 RESID 79 (I): N 119.686 119.686 119.614 0.072 RESID 79 (I): HA 3.686 3.686 3.669 0.017 RESID 79 (I): C 178.115 178.115 178.070 0.045 RESID 79 (I): CA 66.007 66.007 64.681 1.326 RESID 79 (I): CB 37.386 37.386 37.955 -0.569 RESID 79 (I): H 8.162 8.162 7.311 0.851 RESID 80 (V): N 118.126 118.126 118.687 -0.561 RESID 80 (V): HA 3.675 3.675 3.930 -0.255 RESID 80 (V): CA 67.149 67.149 66.356 0.793 RESID 80 (V): CB 31.511 31.511 30.800 0.710 RESID 80 (V): H 8.425 8.425 8.187 0.238 RESID 81 (G): N 107.212 107.212 108.557 -1.345 RESID 81 (G): C 174.948 174.948 176.364 -1.416 RESID 81 (G): CA 48.004 48.004 47.391 0.614 RESID 81 (G): H 8.672 8.672 8.115 0.557 RESID 82 (L): N 120.130 120.130 120.557 -0.427 RESID 82 (L): HA 4.027 4.027 4.009 0.018 RESID 82 (L): C 178.413 178.413 179.019 -0.606 RESID 82 (L): CA 58.221 58.221 57.730 0.491 RESID 82 (L): CB 42.275 42.275 41.486 0.790 RESID 82 (L): H 8.692 8.692 7.666 1.026 RESID 83 (S): N 115.749 115.749 115.675 0.074 RESID 83 (S): HA 4.034 4.034 4.172 -0.138 RESID 83 (S): CA 63.693 63.693 61.944 1.749 RESID 83 (S): H 8.132 8.132 7.575 0.557 RESID 84 (V): N 121.493 121.493 117.687 3.806 RESID 84 (V): HA 3.558 3.558 3.958 -0.400 RESID 84 (V): CA 67.677 67.677 64.389 3.288 RESID 84 (V): H 8.689 8.689 7.528 1.161 RESID 85 (V): N 116.720 116.720 120.307 -3.587 RESID 85 (V): HA 3.441 3.441 3.679 -0.238 RESID 85 (V): C 177.476 177.476 178.202 -0.726 RESID 85 (V): CA 67.544 67.544 66.681 0.863 RESID 85 (V): CB 31.383 31.383 31.177 0.206 RESID 85 (V): H 8.454 8.454 7.176 1.278 RESID 86 (V): N 118.694 118.694 118.644 0.050 RESID 86 (V): HA 3.358 3.358 3.783 -0.425 RESID 86 (V): C 177.915 177.915 177.936 -0.021 RESID 86 (V): CA 67.618 67.618 66.256 1.362 RESID 86 (V): CB 31.823 31.823 30.985 0.838 RESID 86 (V): H 7.899 7.899 8.312 -0.413 RESID 87 (T): N 115.939 115.939 115.475 0.464 RESID 87 (T): HA 3.614 3.614 4.052 -0.438 RESID 87 (T): C 175.144 175.144 176.496 -1.352 RESID 87 (T): CA 68.841 68.841 65.550 3.291 RESID 87 (T): H 7.771 7.771 7.513 0.258 RESID 88 (V): N 119.727 119.727 118.813 0.914 RESID 88 (V): HA 3.510 3.510 3.625 -0.115 RESID 88 (V): C 177.125 177.125 177.660 -0.535 RESID 88 (V): CA 67.571 67.571 65.966 1.605 RESID 88 (V): CB 31.587 31.587 31.187 0.400 RESID 88 (V): H 8.106 8.106 7.685 0.421 RESID 89 (I): N 119.106 119.106 120.350 -1.244 RESID 89 (I): HA 3.971 3.971 3.728 0.243 RESID 89 (I): C 177.874 177.874 177.867 0.007 RESID 89 (I): CA 64.454 64.454 65.149 -0.695 RESID 89 (I): CB 37.881 37.881 37.857 0.024 RESID 89 (I): H 8.406 8.406 7.268 1.138 RESID 90 (V): N 118.919 118.919 119.395 -0.476 RESID 90 (V): HA 3.825 3.825 3.712 0.113 RESID 90 (V): CA 64.469 64.469 65.830 -1.361 RESID 90 (V): H 8.144 8.144 7.486 0.658 RESID 91 (L): N 120.214 120.214 120.343 -0.129 RESID 91 (L): HA 4.276 4.276 4.252 0.024 RESID 91 (L): CA 56.450 56.450 57.449 -0.999 RESID 91 (L): CB 42.156 42.156 41.831 0.325 RESID 91 (L): H 8.103 8.103 8.111 -0.008 RESID 92 (Q): HA 4.218 4.218 4.014 0.204 RESID 92 (Q): C 175.901 175.901 177.648 -1.747 RESID 92 (Q): CA 57.581 57.581 58.392 -0.811 RESID 92 (Q): CB 29.610 29.610 28.858 0.752 RESID 93 (Y): N 119.718 119.718 117.462 2.256 RESID 93 (Y): HA 4.349 4.349 4.238 0.111 RESID 93 (Y): C 176.629 176.629 175.771 0.858 RESID 93 (Y): CA 59.972 59.972 60.502 -0.530 RESID 93 (Y): CB 39.004 39.004 38.807 0.197 RESID 93 (Y): H 8.100 8.100 7.469 0.631 RESID 94 (H): N 122.371 122.371 116.656 5.715 RESID 94 (H): HA 4.572 4.572 4.317 0.255 RESID 94 (H): CA 56.222 56.222 56.147 0.076 RESID 94 (H): CB 29.778 29.778 30.755 -0.977 RESID 94 (H): H 8.060 8.060 7.450 0.610 RESID 95 (H): N 121.349 121.349 119.233 2.116 RESID 95 (H): HA 4.550 4.550 4.383 0.167 RESID 95 (H): CA 56.096 56.096 56.747 -0.651 RESID 95 (H): CB 29.769 29.769 30.088 -0.319 RESID 95 (H): H 8.232 8.232 8.496 -0.264 RESID 96 (H): HA 4.558 4.558 4.582 -0.024 RESID 96 (H): C 173.576 173.576 175.338 -1.762 RESID 96 (H): CA 55.461 55.461 57.008 -1.547 RESID 96 (H): CB 29.778 29.778 30.524 -0.746 RESID 97 (D): N 123.696 123.696 120.130 3.566 RESID 97 (D): HA 4.826 4.826 4.566 0.260 RESID 97 (D): CA 52.867 52.867 54.038 -1.171 RESID 97 (D): CB 41.132 41.132 39.962 1.169 RESID 97 (D): H 8.285 8.285 8.578 -0.292 RESID 98 (P): HA 4.370 4.370 4.422 -0.052 RESID 98 (P): C 176.796 176.796 175.907 0.889 RESID 98 (P): CA 64.012 64.012 62.960 1.052 RESID 98 (P): CB 31.823 31.823 32.650 -0.827 RESID 99 (D): N 119.137 119.137 120.561 -1.424 RESID 99 (D): HA 4.601 4.601 4.762 -0.161 RESID 99 (D): C 176.763 176.763 175.914 0.849 RESID 99 (D): CA 54.341 54.341 52.799 1.542 RESID 99 (D): CB 41.050 41.050 41.739 -0.689 RESID 99 (D): H 8.259 8.259 8.197 0.062 RESID 100 (G): N 108.744 108.744 107.473 1.271 RESID 100 (G): C 175.056 175.056 174.488 0.568 RESID 100 (G): CA 45.867 45.867 44.989 0.878 RESID 100 (G): H 8.155 8.155 8.194 -0.039 RESID 101 (G): N 108.800 108.800 110.257 -1.457 RESID 101 (G): C 174.526 174.526 174.697 -0.171 RESID 101 (G): CA 45.784 45.784 44.956 0.828 RESID 101 (G): H 8.317 8.317 8.517 -0.200 RESID 102 (E): N 120.334 120.334 121.675 -1.341 RESID 102 (E): HA 4.295 4.295 4.377 -0.082 RESID 102 (E): C 177.160 177.160 176.275 0.885 RESID 102 (E): CA 56.936 56.936 56.139 0.797 RESID 102 (E): CB 30.003 30.003 29.550 0.453 RESID 102 (E): H 8.355 8.355 8.430 -0.075 RESID 103 (G): N 109.395 109.395 111.635 -2.240 RESID 103 (G): C 174.905 174.905 174.818 0.087 RESID 103 (G): CA 45.673 45.673 44.792 0.881 RESID 103 (G): H 8.446 8.446 8.485 -0.039 RESID 104 (G): N 108.542 108.542 108.015 0.527 RESID 104 (G): C 174.905 174.905 174.084 0.821 RESID 104 (G): CA 45.641 45.641 44.399 1.242 RESID 104 (G): H 8.235 8.235 8.269 -0.034 RESID 105 (G): N 108.542 108.542 108.101 0.441 RESID 105 (G): C 174.526 174.526 172.557 1.969 RESID 105 (G): CA 45.653 45.653 44.741 0.912 RESID 105 (G): H 8.235 8.235 8.049 0.186 RESID 106 (E): N 120.310 120.310 119.076 1.234 RESID 106 (E): HA 4.251 4.251 4.694 -0.443 RESID 106 (E): C 177.363 177.363 176.957 0.406 RESID 106 (E): CA 57.441 57.441 55.446 1.995 RESID 106 (E): CB 29.610 29.610 32.453 -2.843 RESID 106 (E): H 8.380 8.380 8.530 -0.150 RESID 107 (G): N 108.339 108.339 108.452 -0.113 RESID 107 (G): C 175.755 175.755 175.999 -0.244 RESID 107 (G): CA 46.427 46.427 46.554 -0.127 RESID 107 (G): H 8.317 8.317 8.747 -0.430 RESID 108 (I): N 120.595 120.595 121.302 -0.707 RESID 108 (I): HA 3.949 3.949 3.716 0.233 RESID 108 (I): C 176.816 176.816 177.001 -0.185 RESID 108 (I): CA 65.522 65.522 65.247 0.275 RESID 108 (I): CB 37.484 37.484 37.681 -0.197 RESID 108 (I): H 8.099 8.099 7.978 0.121 RESID 109 (D): N 121.592 121.592 119.056 2.536 RESID 109 (D): HA 4.317 4.317 4.410 -0.093 RESID 109 (D): C 176.972 176.972 179.418 -2.446 RESID 109 (D): CA 57.157 57.157 57.930 -0.773 RESID 109 (D): CB 39.868 39.868 40.139 -0.271 RESID 109 (D): H 8.234 8.234 8.476 -0.242 RESID 110 (R): N 118.062 118.062 119.434 -1.372 RESID 110 (R): HA 4.014 4.014 4.107 -0.093 RESID 110 (R): C 176.625 176.625 178.674 -2.049 RESID 110 (R): CA 59.739 59.739 59.010 0.729 RESID 110 (R): CB 30.115 30.115 30.157 -0.042 RESID 110 (R): H 7.788 7.788 7.538 0.250 RESID 111 (L): N 120.157 120.157 122.000 -1.843 RESID 111 (L): HA 3.941 3.941 4.013 -0.072 RESID 111 (L): CA 58.442 58.442 58.635 -0.193 RESID 111 (L): CB 41.974 41.974 41.843 0.131 RESID 111 (L): H 7.966 7.966 7.985 -0.019 RESID 112 (C): N 116.886 116.886 116.910 -0.024 RESID 112 (C): HA 4.047 4.047 4.071 -0.024 RESID 112 (C): C 177.817 177.817 177.128 0.689 RESID 112 (C): CA 64.614 64.614 64.588 0.026 RESID 112 (C): CB 27.053 27.053 27.510 -0.457 RESID 112 (C): H 8.405 8.405 7.740 0.665 RESID 113 (L): N 119.564 119.564 121.321 -1.757 RESID 113 (L): HA 4.059 4.059 3.716 0.343 RESID 113 (L): C 179.889 179.889 179.029 0.860 RESID 113 (L): CA 58.510 58.510 58.184 0.326 RESID 113 (L): CB 41.909 41.909 41.599 0.310 RESID 113 (L): H 8.165 8.165 7.469 0.696 RESID 114 (M): N 120.780 120.780 117.720 3.060 RESID 114 (M): HA 4.058 4.058 4.091 -0.033 RESID 114 (M): C 178.998 178.998 178.233 0.765 RESID 114 (M): CA 59.512 59.512 58.158 1.354 RESID 114 (M): CB 31.952 31.952 31.895 0.056 RESID 114 (M): H 8.487 8.487 8.651 -0.164 RESID 115 (A): N 121.292 121.292 122.142 -0.850 RESID 115 (A): HA 3.991 3.991 4.151 -0.160 RESID 115 (A): C 177.967 177.967 179.895 -1.928 RESID 115 (A): CA 55.595 55.595 54.916 0.679 RESID 115 (A): CB 18.239 18.239 18.095 0.144 RESID 115 (A): H 8.650 8.650 7.663 0.987 RESID 116 (F): N 116.448 116.448 118.410 -1.962 RESID 116 (F): HA 4.160 4.160 4.257 -0.097 RESID 116 (F): C 178.156 178.156 177.516 0.640 RESID 116 (F): CA 61.427 61.427 61.416 0.010 RESID 116 (F): CB 38.386 38.386 39.238 -0.852 RESID 116 (F): H 8.643 8.643 8.085 0.558 RESID 117 (S): N 117.735 117.735 116.046 1.689 RESID 117 (S): HA 4.106 4.106 4.121 -0.015 RESID 117 (S): C 176.592 176.592 176.739 -0.147 RESID 117 (S): CA 63.216 63.216 62.389 0.827 RESID 117 (S): H 7.820 7.820 8.057 -0.237 RESID 118 (V): N 123.351 123.351 121.397 1.954 RESID 118 (V): HA 3.589 3.589 3.696 -0.107 RESID 118 (V): C 178.998 178.998 177.066 1.932 RESID 118 (V): CA 67.572 67.572 65.633 1.939 RESID 118 (V): CB 31.791 31.791 31.551 0.240 RESID 118 (V): H 8.564 8.564 7.474 1.090 RESID 119 (F): N 121.439 121.439 118.910 2.529 RESID 119 (F): HA 4.031 4.031 4.109 -0.078 RESID 119 (F): CA 61.672 61.672 61.775 -0.103 RESID 119 (F): CB 38.397 38.397 38.573 -0.176 RESID 119 (F): H 8.683 8.683 7.853 0.830 RESID 120 (T): HA 3.727 3.727 4.057 -0.330 RESID 120 (T): C 176.743 176.743 176.414 0.329 RESID 120 (T): CA 68.301 68.301 66.347 1.954 RESID 121 (I): N 118.724 118.724 122.621 -3.897 RESID 121 (I): HA 3.587 3.587 3.759 -0.172 RESID 121 (I): C 176.625 176.625 177.947 -1.322 RESID 121 (I): CA 65.501 65.501 65.472 0.030 RESID 121 (I): CB 37.452 37.452 37.847 -0.395 RESID 121 (I): H 8.021 8.021 7.415 0.606 RESID 122 (I): N 119.435 119.435 119.265 0.170 RESID 122 (I): HA 3.620 3.620 3.784 -0.164 RESID 122 (I): C 177.540 177.540 177.987 -0.447 RESID 122 (I): CA 65.522 65.522 62.871 2.651 RESID 122 (I): CB 37.441 37.441 36.236 1.205 RESID 122 (I): H 7.894 7.894 8.587 -0.693 RESID 123 (C): N 116.809 116.809 119.554 -2.745 RESID 123 (C): HA 3.885 3.885 3.823 0.062 RESID 123 (C): C 177.425 177.425 176.427 0.998 RESID 123 (C): CA 64.121 64.121 62.872 1.249 RESID 123 (C): CB 26.940 26.940 27.296 -0.356 RESID 123 (C): H 8.206 8.206 7.647 0.559 RESID 124 (T): N 115.712 115.712 115.365 0.347 RESID 124 (T): HA 3.710 3.710 4.021 -0.311 RESID 124 (T): CA 68.236 68.236 65.553 2.683 RESID 124 (T): H 7.901 7.901 7.838 0.063 RESID 125 (I): N 118.755 118.755 119.281 -0.526 RESID 125 (I): HA 3.717 3.717 3.949 -0.232 RESID 125 (I): CA 65.759 65.759 63.734 2.025 RESID 125 (I): CB 37.623 37.623 37.573 0.050 RESID 125 (I): H 7.939 7.939 7.423 0.516 RESID 126 (G): N 105.948 105.948 109.382 -3.434 RESID 126 (G): C 175.794 175.794 175.911 -0.117 RESID 126 (G): CA 46.427 46.427 47.200 -0.773 RESID 126 (G): H 8.383 8.383 7.764 0.619 RESID 127 (I): N 120.859 120.859 117.894 2.965 RESID 127 (I): HA 3.959 3.959 3.990 -0.031 RESID 127 (I): C 177.090 177.090 177.010 0.080 RESID 127 (I): CA 63.120 63.120 63.459 -0.340 RESID 127 (I): CB 37.742 37.742 38.001 -0.259 RESID 127 (I): H 8.095 8.095 7.637 0.458 RESID 128 (L): N 122.601 122.601 123.456 -0.855 RESID 128 (L): HA 4.118 4.118 4.481 -0.363 RESID 128 (L): C 178.269 178.269 178.337 -0.068 RESID 128 (L): CA 57.521 57.521 57.634 -0.113 RESID 128 (L): CB 42.130 42.130 42.312 -0.182 RESID 128 (L): H 8.373 8.373 7.345 1.028 RESID 129 (M): N 116.856 116.856 116.306 0.550 RESID 129 (M): HA 4.117 4.117 4.298 -0.181 RESID 129 (M): C 176.393 176.393 178.201 -1.808 RESID 129 (M): CA 57.183 57.183 56.261 0.922 RESID 129 (M): H 7.992 7.992 7.848 0.144 RESID 130 (S): N 112.314 112.314 114.851 -2.537 RESID 130 (S): HA 4.407 4.407 4.301 0.106 RESID 130 (S): C 173.598 173.598 174.354 -0.756 RESID 130 (S): CA 59.453 59.453 60.042 -0.589 RESID 130 (S): CB 63.992 63.992 63.613 0.379 RESID 130 (S): H 7.511 7.511 7.648 -0.137 RESID 131 (A): N 124.666 124.666 122.479 2.187 RESID 131 (A): HA 4.471 4.471 4.252 0.219 RESID 131 (A): CA 51.231 51.231 51.912 -0.681 RESID 131 (A): CB 18.419 18.419 17.654 0.765 RESID 131 (A): H 7.704 7.704 7.537 0.167 RESID 132 (P): HA 4.401 4.401 4.385 0.016 RESID 132 (P): C 176.530 176.530 176.229 0.301 RESID 132 (P): CA 64.164 64.164 62.236 1.928 RESID 132 (P): CB 31.192 31.192 32.052 -0.860 RESID 133 (N): N 114.774 114.774 122.005 -7.231 RESID 133 (N): HA 4.534 4.534 4.621 -0.087 RESID 133 (N): C 175.456 175.456 174.340 1.116 RESID 133 (N): CA 54.058 54.058 53.116 0.942 RESID 133 (N): CB 38.435 38.435 39.657 -1.222 RESID 133 (N): H 8.180 8.180 8.466 -0.286 RESID 134 (F): N 118.679 118.679 117.125 1.554 RESID 134 (F): HA 4.538 4.538 4.565 -0.027 RESID 134 (F): C 175.080 175.080 175.365 -0.285 RESID 134 (F): CA 58.653 58.653 58.945 -0.292 RESID 134 (F): CB 39.594 39.594 39.736 -0.142 RESID 134 (F): H 7.953 7.953 8.200 -0.247 RESID 135 (V): N 115.300 115.300 119.976 -4.676 RESID 135 (V): HA 4.063 4.063 4.206 -0.143 RESID 135 (V): C 174.837 174.837 174.471 0.366 RESID 135 (V): CA 62.330 62.330 60.972 1.358 RESID 135 (V): CB 32.947 32.947 32.892 0.055 RESID 135 (V): H 7.556 7.556 7.840 -0.284 RESID 136 (E): N 121.084 121.084 127.824 -6.740 RESID 136 (E): HA 4.281 4.281 4.297 -0.016 RESID 136 (E): C 174.971 174.971 175.712 -0.741 RESID 136 (E): CA 56.302 56.302 56.821 -0.519 RESID 136 (E): CB 29.836 29.836 30.282 -0.446 RESID 136 (E): H 7.851 7.851 8.682 -0.831 N HA C CA CB H RESID 6 (E): -1.977 -0.357 -0.628 0.934 0.054 -0.361 RESID 7 (L): -1.476 0.050 -0.571 -0.499 -0.060 -0.390 RESID 8 (Y): 1.154 -0.064 0.006 -0.715 0.462 0.013 RESID 9 (Y): -1.519 0.029 0.035 -0.298 0.051 0.429 RESID 10 (G): -0.653 ----- -0.665 0.402 ----- 0.306 RESID 11 (L): -1.889 0.200 -0.636 0.117 -0.133 0.568 RESID 12 (N): -1.210 -0.051 -1.771 0.358 1.337 -0.470 RESID 13 (L): -2.411 0.282 -0.472 -0.169 -0.126 -0.063 RESID 14 (L): 0.635 0.197 ----- -1.346 0.207 0.468 RESID 15 (I): 2.736 -0.276 ----- -1.223 2.297 0.231 RESID 16 (P): ----- -0.239 -1.537 0.876 0.103 ----- RESID 17 (C): -4.018 -0.091 0.306 -0.428 -0.117 -0.220 RESID 18 (V): 1.773 -0.235 ----- 0.753 -0.371 0.364 RESID 19 (L): -0.168 -0.015 -0.296 -0.058 0.430 0.576 RESID 20 (I): -1.648 0.002 -1.624 0.965 1.267 0.025 RESID 21 (S): 0.055 0.105 -0.598 1.495 ----- 0.082 RESID 22 (A): -2.353 -0.161 ----- 1.089 -0.056 0.106 RESID 23 (L): ----- -0.045 ----- 0.585 ----- ----- RESID 24 (A): -1.575 -0.167 -0.516 0.705 0.174 0.201 RESID 25 (L): -4.317 0.199 0.060 0.287 0.007 0.503 RESID 26 (L): -6.524 -0.010 -0.551 -0.057 0.470 0.305 RESID 27 (V): -2.481 -0.248 ----- 1.179 0.522 0.723 RESID 28 (F): -3.597 0.139 -1.147 -0.702 -0.186 -0.308 RESID 29 (L): 1.531 0.132 -0.168 -0.997 -0.196 0.171 RESID 30 (L): 1.443 -0.352 ----- 3.243 0.344 0.245 RESID 31 (P): ----- 0.051 0.783 0.583 0.449 ----- RESID 32 (A): -3.624 -0.346 1.059 2.171 -2.589 0.489 RESID 33 (D): -6.051 -0.100 0.027 -0.313 0.191 -0.544 RESID 34 (S): 0.961 -0.039 0.195 0.579 -0.038 0.206 RESID 35 (G): 2.143 ----- 0.470 1.250 ----- 0.483 RESID 36 (E): -0.462 0.241 ----- -0.466 0.121 -0.483 RESID 37 (K): 3.931 -0.131 ----- -0.773 -0.180 0.394 RESID 38 (I): -1.871 -0.259 ----- 1.422 -0.169 0.277 RESID 39 (S): -0.855 -0.206 -0.823 1.730 ----- 0.586 RESID 40 (L): 3.250 -0.500 -0.422 1.066 0.866 -0.043 RESID 41 (G): -1.997 ----- ----- 0.650 ----- 0.661 RESID 42 (I): ----- -0.267 ----- 2.835 ----- ----- RESID 43 (T): -0.814 -0.327 -0.795 1.353 ----- 0.549 RESID 44 (V): 2.260 -0.102 0.617 0.764 -0.121 0.576 RESID 45 (L): -1.420 0.039 1.366 0.316 -0.037 0.613 RESID 46 (L): 1.894 0.005 -0.249 0.472 0.280 0.411 RESID 47 (S): -0.099 -0.157 ----- 2.070 0.193 0.481 RESID 48 (L): ----- -0.333 -0.166 -0.090 -0.299 ----- RESID 49 (T): 1.895 -0.346 -0.649 2.611 ----- 0.530 RESID 50 (V): -2.010 -0.228 -0.719 0.717 0.474 0.627 RESID 51 (F): -1.157 -0.074 -0.937 -0.132 ----- 0.250 RESID 52 (M): -3.653 0.251 0.091 -1.093 -0.811 -0.322 RESID 53 (L): 0.667 -0.028 -1.079 -0.031 0.799 0.448 RESID 54 (L): -2.121 -0.065 -0.585 -0.080 0.126 0.629 RESID 55 (V): -1.012 -0.225 -0.833 0.139 0.526 0.050 RESID 56 (A): -0.274 -0.210 0.653 0.757 -0.059 -0.178 RESID 57 (E): -6.508 0.123 -0.986 -1.327 0.178 -0.129 RESID 58 (I): 1.430 0.007 -1.276 -1.025 -0.287 0.121 RESID 59 (M): -0.859 -0.415 ----- 1.883 -0.522 0.037 RESID 60 (P): ----- -0.206 0.196 1.103 -1.098 ----- RESID 61 (S): 1.022 -0.284 0.942 0.819 -0.105 -0.079 RESID 62 (T): -2.053 -0.152 -0.812 -0.110 ----- -0.539 RESID 63 (S): -1.206 -0.059 0.082 -0.328 0.450 0.091 RESID 64 (D): -1.233 -0.167 1.205 0.631 -0.999 -0.226 RESID 65 (S): -4.688 -0.351 0.939 0.544 0.212 -0.554 RESID 66 (S): 0.003 -0.036 ----- 0.716 0.082 0.153 RESID 67 (P): ----- -0.163 0.515 1.105 -0.890 ----- RESID 68 (S): -5.055 0.001 -0.488 -1.414 -0.430 -0.460 RESID 69 (I): -1.009 -0.061 0.740 1.140 -0.571 -0.192 RESID 70 (A): -0.298 0.044 -0.087 0.160 0.470 -0.073 RESID 71 (Q): -1.535 0.006 ----- -0.033 0.147 -0.068 RESID 72 (Y): 1.524 -0.077 1.110 0.822 0.165 0.704 RESID 73 (F): -2.605 -0.007 0.520 -0.116 -0.898 -0.189 RESID 74 (A): -0.495 -0.121 -0.338 0.734 0.472 0.243 RESID 75 (S): -2.116 -0.070 ----- 1.853 ----- 0.400 RESID 76 (T): -2.565 -0.567 0.445 1.054 ----- 0.676 RESID 77 (M): -1.851 0.010 ----- 0.332 -0.325 0.709 RESID 78 (I): -0.624 -0.139 ----- 0.543 -0.240 0.824 RESID 79 (I): 0.072 0.017 0.045 1.326 -0.569 0.851 RESID 80 (V): -0.561 -0.255 ----- 0.793 0.710 0.238 RESID 81 (G): -1.345 ----- -1.416 0.614 ----- 0.557 RESID 82 (L): -0.427 0.018 -0.606 0.491 0.790 1.026 RESID 83 (S): 0.074 -0.138 ----- 1.749 ----- 0.557 RESID 84 (V): 3.806 -0.400 ----- 3.288 ----- 1.161 RESID 85 (V): -3.587 -0.238 -0.726 0.863 0.206 1.278 RESID 86 (V): 0.050 -0.425 -0.021 1.362 0.838 -0.413 RESID 87 (T): 0.464 -0.438 -1.352 3.291 ----- 0.258 RESID 88 (V): 0.914 -0.115 -0.535 1.605 0.400 0.421 RESID 89 (I): -1.244 0.243 0.007 -0.695 0.024 1.138 RESID 90 (V): -0.476 0.113 ----- -1.361 ----- 0.658 RESID 91 (L): -0.129 0.024 ----- -0.999 0.325 -0.008 RESID 92 (Q): ----- 0.204 -1.747 -0.811 0.752 ----- RESID 93 (Y): 2.256 0.111 0.858 -0.530 0.197 0.631 RESID 94 (H): 5.715 0.255 ----- 0.076 -0.977 0.610 RESID 95 (H): 2.116 0.167 ----- -0.651 -0.319 -0.264 RESID 96 (H): ----- -0.024 -1.762 -1.547 -0.746 ----- RESID 97 (D): 3.566 0.260 ----- -1.171 1.169 -0.292 RESID 98 (P): ----- -0.052 0.889 1.052 -0.827 ----- RESID 99 (D): -1.424 -0.161 0.849 1.542 -0.689 0.062 RESID 100 (G): 1.271 ----- 0.568 0.878 ----- -0.039 RESID 101 (G): -1.457 ----- -0.171 0.828 ----- -0.200 RESID 102 (E): -1.341 -0.082 0.885 0.797 0.453 -0.075 RESID 103 (G): -2.240 ----- 0.087 0.881 ----- -0.039 RESID 104 (G): 0.527 ----- 0.821 1.242 ----- -0.034 RESID 105 (G): 0.441 ----- 1.969 0.912 ----- 0.186 RESID 106 (E): 1.234 -0.443 0.406 1.995 -2.843 -0.150 RESID 107 (G): -0.113 ----- -0.244 -0.127 ----- -0.430 RESID 108 (I): -0.707 0.233 -0.185 0.275 -0.197 0.121 RESID 109 (D): 2.536 -0.093 -2.446 -0.773 -0.271 -0.242 RESID 110 (R): -1.372 -0.093 -2.049 0.729 -0.042 0.250 RESID 111 (L): -1.843 -0.072 ----- -0.193 0.131 -0.019 RESID 112 (C): -0.024 -0.024 0.689 0.026 -0.457 0.665 RESID 113 (L): -1.757 0.343 0.860 0.326 0.310 0.696 RESID 114 (M): 3.060 -0.033 0.765 1.354 0.056 -0.164 RESID 115 (A): -0.850 -0.160 -1.928 0.679 0.144 0.987 RESID 116 (F): -1.962 -0.097 0.640 0.010 -0.852 0.558 RESID 117 (S): 1.689 -0.015 -0.147 0.827 ----- -0.237 RESID 118 (V): 1.954 -0.107 1.932 1.939 0.240 1.090 RESID 119 (F): 2.529 -0.078 ----- -0.103 -0.176 0.830 RESID 120 (T): ----- -0.330 0.329 1.954 ----- ----- RESID 121 (I): -3.897 -0.172 -1.322 0.030 -0.395 0.606 RESID 122 (I): 0.170 -0.164 -0.447 2.651 1.205 -0.693 RESID 123 (C): -2.745 0.062 0.998 1.249 -0.356 0.559 RESID 124 (T): 0.347 -0.311 ----- 2.683 ----- 0.063 RESID 125 (I): -0.526 -0.232 ----- 2.025 0.050 0.516 RESID 126 (G): -3.434 ----- -0.117 -0.773 ----- 0.619 RESID 127 (I): 2.965 -0.031 0.080 -0.340 -0.259 0.458 RESID 128 (L): -0.855 -0.363 -0.068 -0.113 -0.182 1.028 RESID 129 (M): 0.550 -0.181 -1.808 0.922 ----- 0.144 RESID 130 (S): -2.537 0.106 -0.756 -0.589 0.379 -0.137 RESID 131 (A): 2.187 0.219 ----- -0.681 0.765 0.167 RESID 132 (P): ----- 0.016 0.301 1.928 -0.860 ----- RESID 133 (N): -7.231 -0.087 1.116 0.942 -1.222 -0.286 RESID 134 (F): 1.554 -0.027 -0.285 -0.292 -0.142 -0.247 RESID 135 (V): -4.676 -0.143 0.366 1.358 0.055 -0.284 RESID 136 (E): -6.740 -0.016 -0.741 -0.519 -0.446 -0.831 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 120 Average Difference: 0.710 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 132 Average Difference: 0.078 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 100 Average Difference: 0.157 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 132 Average Difference: -0.531 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.678 ppm Count: 103 Average Difference: 0.012 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 120 Average Difference: -0.207 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.669 -1.638 RESID 5 (E): HA 4.023 4.023 4.147 -0.124 RESID 5 (E): C 178.676 178.676 178.830 -0.154 RESID 5 (E): CA 59.308 59.308 59.540 -0.232 RESID 5 (E): CB 29.905 29.905 29.281 0.624 RESID 5 (E): H 7.978 7.978 8.916 -0.938 RESID 6 (E): N 118.528 118.528 120.052 -1.524 RESID 6 (E): HA 4.033 4.033 4.224 -0.191 RESID 6 (E): C 178.335 178.335 178.670 -0.335 RESID 6 (E): CA 59.526 59.526 59.345 0.181 RESID 6 (E): CB 29.739 29.739 29.281 0.458 RESID 6 (E): H 8.159 8.159 7.953 0.206 RESID 7 (L): N 119.046 119.046 121.800 -2.754 RESID 7 (L): HA 4.019 4.019 3.869 0.150 RESID 7 (L): C 178.172 178.172 178.977 -0.805 RESID 7 (L): CA 58.024 58.024 58.361 -0.337 RESID 7 (L): CB 41.907 41.907 41.997 -0.090 RESID 7 (L): H 7.859 7.859 8.113 -0.254 RESID 8 (Y): N 117.575 117.575 117.026 0.549 RESID 8 (Y): HA 4.097 4.097 4.069 0.028 RESID 8 (Y): C 177.996 177.996 178.031 -0.035 RESID 8 (Y): CA 60.965 60.965 62.551 -1.586 RESID 8 (Y): CB 38.223 38.223 38.032 0.191 RESID 8 (Y): H 7.983 7.983 7.894 0.089 RESID 9 (Y): N 119.102 119.102 120.317 -1.215 RESID 9 (Y): HA 4.131 4.131 4.111 0.020 RESID 9 (Y): C 178.111 178.111 178.074 0.037 RESID 9 (Y): CA 61.429 61.429 61.351 0.078 RESID 9 (Y): CB 38.322 38.322 38.425 -0.103 RESID 9 (Y): H 8.262 8.262 8.015 0.247 RESID 10 (G): N 105.758 105.758 106.728 -0.970 RESID 10 (G): C 175.281 175.281 176.241 -0.960 RESID 10 (G): CA 47.308 47.308 46.922 0.386 RESID 10 (G): H 8.395 8.395 8.670 -0.275 RESID 11 (L): N 121.046 121.046 122.894 -1.848 RESID 11 (L): HA 4.029 4.029 3.908 0.121 RESID 11 (L): C 177.943 177.943 178.685 -0.742 RESID 11 (L): CA 58.259 58.259 58.183 0.076 RESID 11 (L): CB 41.896 41.896 41.189 0.707 RESID 11 (L): H 8.496 8.496 8.205 0.291 RESID 12 (N): N 115.257 115.257 116.562 -1.305 RESID 12 (N): HA 4.351 4.351 4.387 -0.036 RESID 12 (N): C 175.617 175.617 177.440 -1.823 RESID 12 (N): CA 56.044 56.044 55.994 0.050 RESID 12 (N): CB 39.643 39.643 38.592 1.051 RESID 12 (N): H 7.867 7.867 7.870 -0.003 RESID 13 (L): N 115.485 115.485 117.597 -2.112 RESID 13 (L): HA 4.381 4.381 4.081 0.300 RESID 13 (L): C 177.603 177.603 178.053 -0.450 RESID 13 (L): CA 56.297 56.297 56.469 -0.172 RESID 13 (L): CB 42.221 42.221 42.288 -0.066 RESID 13 (L): H 7.405 7.405 7.398 0.007 RESID 14 (L): N 121.588 121.588 121.046 0.542 RESID 14 (L): HA 4.229 4.229 4.066 0.163 RESID 14 (L): CA 56.314 56.314 57.456 -1.142 RESID 14 (L): CB 42.156 42.156 41.736 0.420 RESID 14 (L): H 8.152 8.152 7.679 0.473 RESID 15 (I): N 124.062 124.062 121.473 2.589 RESID 15 (I): HA 3.505 3.505 3.779 -0.274 RESID 15 (I): CA 65.938 65.938 67.184 -1.246 RESID 15 (I): CB 37.441 37.441 35.112 2.329 RESID 15 (I): H 8.053 8.053 7.840 0.213 RESID 16 (P): HA 4.110 4.110 4.360 -0.250 RESID 16 (P): C 177.481 177.481 179.024 -1.543 RESID 16 (P): CA 66.636 66.636 65.772 0.864 RESID 16 (P): CB 31.007 31.007 31.059 -0.052 RESID 17 (C): N 113.246 113.246 117.860 -4.614 RESID 17 (C): HA 3.931 3.931 4.123 -0.192 RESID 17 (C): C 177.471 177.471 177.373 0.098 RESID 17 (C): CA 64.467 64.467 63.595 0.872 RESID 17 (C): CB 26.898 26.898 26.521 0.377 RESID 17 (C): H 7.212 7.212 7.523 -0.311 RESID 18 (V): N 121.584 121.584 120.364 1.220 RESID 18 (V): HA 3.549 3.549 3.879 -0.330 RESID 18 (V): CA 66.975 66.975 65.932 1.043 RESID 18 (V): CB 31.769 31.769 32.104 -0.335 RESID 18 (V): H 8.430 8.430 8.019 0.411 RESID 19 (L): N 121.697 121.697 121.530 0.167 RESID 19 (L): HA 3.958 3.958 3.918 0.040 RESID 19 (L): C 178.109 178.109 178.430 -0.321 RESID 19 (L): CA 58.271 58.271 58.305 -0.034 RESID 19 (L): CB 41.971 41.971 41.922 0.049 RESID 19 (L): H 8.236 8.236 7.623 0.613 RESID 20 (I): N 116.592 116.592 118.046 -1.454 RESID 20 (I): HA 3.617 3.617 3.582 0.035 RESID 20 (I): C 176.990 176.990 177.806 -0.816 RESID 20 (I): CA 65.162 65.162 65.239 -0.077 RESID 20 (I): CB 37.441 37.441 37.559 -0.118 RESID 20 (I): H 8.316 8.316 8.254 0.062 RESID 21 (S): N 115.835 115.835 116.575 -0.740 RESID 21 (S): HA 4.054 4.054 3.915 0.139 RESID 21 (S): C 176.114 176.114 176.581 -0.467 RESID 21 (S): CA 63.600 63.600 61.895 1.705 RESID 21 (S): H 7.764 7.764 7.601 0.163 RESID 22 (A): N 122.587 122.587 124.255 -1.668 RESID 22 (A): HA 3.957 3.957 4.075 -0.118 RESID 22 (A): CA 56.071 56.071 54.844 1.227 RESID 22 (A): CB 18.245 18.245 18.255 -0.010 RESID 22 (A): H 8.242 8.242 7.721 0.521 RESID 23 (L): HA 3.934 3.934 3.903 0.031 RESID 23 (L): CA 58.245 58.245 57.249 0.996 RESID 24 (A): N 119.601 119.601 121.964 -2.363 RESID 24 (A): HA 3.945 3.945 3.986 -0.041 RESID 24 (A): C 178.759 178.759 179.240 -0.481 RESID 24 (A): CA 55.452 55.452 55.086 0.366 RESID 24 (A): CB 18.309 18.309 17.881 0.428 RESID 24 (A): H 8.324 8.324 8.208 0.116 RESID 25 (L): N 116.470 116.470 119.945 -3.475 RESID 25 (L): HA 3.955 3.955 3.924 0.031 RESID 25 (L): C 178.370 178.370 178.739 -0.369 RESID 25 (L): CA 58.173 58.173 57.731 0.442 RESID 25 (L): CB 41.952 41.952 42.038 -0.086 RESID 25 (L): H 8.063 8.063 7.421 0.642 RESID 26 (L): N 112.846 112.846 119.339 -6.493 RESID 26 (L): HA 4.048 4.048 4.025 0.023 RESID 26 (L): C 178.264 178.264 179.217 -0.953 RESID 26 (L): CA 58.232 58.232 58.560 -0.328 RESID 26 (L): CB 42.116 42.116 40.737 1.379 RESID 26 (L): H 8.096 8.096 7.404 0.692 RESID 27 (V): N 114.825 114.825 117.377 -2.552 RESID 27 (V): HA 3.560 3.560 3.772 -0.212 RESID 27 (V): CA 66.180 66.180 65.676 0.504 RESID 27 (V): CB 31.662 31.662 31.491 0.171 RESID 27 (V): H 7.901 7.901 7.410 0.491 RESID 28 (F): N 116.056 116.056 116.946 -0.890 RESID 28 (F): HA 4.268 4.268 4.205 0.063 RESID 28 (F): C 176.498 176.498 178.188 -1.690 RESID 28 (F): CA 60.731 60.731 61.448 -0.717 RESID 28 (F): CB 38.365 38.365 38.595 -0.230 RESID 28 (F): H 7.951 7.951 8.469 -0.518 RESID 29 (L): N 116.753 116.753 118.554 -1.801 RESID 29 (L): HA 4.335 4.335 4.355 -0.020 RESID 29 (L): C 176.971 176.971 176.208 0.763 RESID 29 (L): CA 55.598 55.598 56.893 -1.295 RESID 29 (L): CB 41.956 41.956 42.678 -0.722 RESID 29 (L): H 7.923 7.923 7.770 0.153 RESID 30 (L): N 119.945 119.945 119.488 0.457 RESID 30 (L): HA 4.419 4.419 4.689 -0.270 RESID 30 (L): CA 54.251 54.251 51.699 2.552 RESID 30 (L): CB 41.985 41.985 42.654 -0.669 RESID 30 (L): H 7.463 7.463 7.246 0.217 RESID 31 (P): HA 4.483 4.483 4.469 0.014 RESID 31 (P): C 176.353 176.353 176.086 0.267 RESID 31 (P): CA 63.133 63.133 62.406 0.727 RESID 31 (P): CB 31.189 31.189 31.037 0.152 RESID 32 (A): N 123.652 123.652 127.545 -3.893 RESID 32 (A): HA 4.242 4.242 4.446 -0.204 RESID 32 (A): C 177.196 177.196 176.574 0.622 RESID 32 (A): CA 52.857 52.857 51.237 1.619 RESID 32 (A): CB 19.335 19.335 21.070 -1.735 RESID 32 (A): H 8.195 8.195 7.766 0.429 RESID 33 (D): N 118.001 118.001 117.637 0.364 RESID 33 (D): HA 4.553 4.553 4.838 -0.285 RESID 33 (D): C 176.625 176.625 176.149 0.476 RESID 33 (D): CA 54.352 54.352 54.844 -0.492 RESID 33 (D): CB 41.214 41.214 41.082 0.132 RESID 33 (D): H 8.239 8.239 8.579 -0.340 RESID 34 (S): N 115.720 115.720 115.210 0.510 RESID 34 (S): HA 4.293 4.293 4.586 -0.293 RESID 34 (S): C 175.478 175.478 175.477 0.001 RESID 34 (S): CA 60.288 60.288 59.331 0.957 RESID 34 (S): CB 63.500 63.500 63.825 -0.325 RESID 34 (S): H 8.172 8.172 8.188 -0.016 RESID 35 (G): N 109.872 109.872 109.007 0.865 RESID 35 (G): C 175.245 175.245 175.303 -0.058 RESID 35 (G): CA 46.463 46.463 44.857 1.606 RESID 35 (G): H 8.473 8.473 7.940 0.533 RESID 36 (E): N 121.668 121.668 120.668 1.000 RESID 36 (E): HA 4.185 4.185 4.001 0.184 RESID 36 (E): CA 58.361 58.361 59.879 -1.518 RESID 36 (E): CB 29.664 29.664 29.453 0.211 RESID 36 (E): H 8.240 8.240 8.729 -0.489 RESID 37 (K): N 124.380 124.380 118.992 5.388 RESID 37 (K): HA 3.934 3.934 4.184 -0.250 RESID 37 (K): CA 58.205 58.205 59.119 -0.914 RESID 37 (K): CB 31.843 31.843 31.802 0.041 RESID 37 (K): H 8.433 8.433 8.351 0.082 RESID 38 (I): N 116.747 116.747 121.453 -4.706 RESID 38 (I): HA 3.696 3.696 3.718 -0.022 RESID 38 (I): CA 64.800 64.800 62.888 1.913 RESID 38 (I): CB 37.774 37.774 36.934 0.840 RESID 38 (I): H 8.249 8.249 7.639 0.610 RESID 39 (S): N 115.805 115.805 116.269 -0.464 RESID 39 (S): HA 4.027 4.027 4.099 -0.072 RESID 39 (S): C 176.123 176.123 177.241 -1.118 RESID 39 (S): CA 63.514 63.514 61.998 1.516 RESID 39 (S): H 8.136 8.136 8.070 0.066 RESID 40 (L): N 121.327 121.327 119.858 1.469 RESID 40 (L): HA 3.966 3.966 4.219 -0.253 RESID 40 (L): C 178.392 178.392 178.997 -0.605 RESID 40 (L): CA 58.256 58.256 56.987 1.269 RESID 40 (L): CB 41.909 41.909 41.338 0.571 RESID 40 (L): H 8.228 8.228 7.663 0.565 RESID 41 (G): N 107.044 107.044 108.761 -1.717 RESID 41 (G): CA 48.005 48.005 47.255 0.750 RESID 41 (G): H 8.482 8.482 7.743 0.739 RESID 42 (I): HA 3.661 3.661 3.747 -0.086 RESID 42 (I): CA 65.217 65.217 64.525 0.692 RESID 43 (T): N 117.322 117.322 117.291 0.031 RESID 43 (T): HA 3.625 3.625 4.023 -0.398 RESID 43 (T): C 175.995 175.995 176.538 -0.543 RESID 43 (T): CA 68.666 68.666 66.596 2.070 RESID 43 (T): H 8.011 8.011 7.522 0.489 RESID 44 (V): N 123.833 123.833 121.096 2.737 RESID 44 (V): HA 3.569 3.569 3.727 -0.158 RESID 44 (V): C 178.191 178.191 177.782 0.409 RESID 44 (V): CA 67.248 67.248 66.679 0.569 RESID 44 (V): CB 31.576 31.576 31.283 0.293 RESID 44 (V): H 8.278 8.278 8.016 0.262 RESID 45 (L): N 118.865 118.865 120.661 -1.796 RESID 45 (L): HA 4.048 4.048 3.951 0.097 RESID 45 (L): C 180.075 180.075 178.979 1.096 RESID 45 (L): CA 58.717 58.717 57.938 0.779 RESID 45 (L): CB 41.974 41.974 41.984 -0.010 RESID 45 (L): H 8.038 8.038 7.405 0.633 RESID 46 (L): N 120.099 120.099 118.972 1.127 RESID 46 (L): HA 3.982 3.982 3.944 0.038 RESID 46 (L): C 178.433 178.433 178.656 -0.223 RESID 46 (L): CA 58.396 58.396 57.808 0.588 RESID 46 (L): CB 41.968 41.968 41.508 0.460 RESID 46 (L): H 8.887 8.887 8.272 0.615 RESID 47 (S): N 115.346 115.346 114.722 0.624 RESID 47 (S): HA 4.046 4.046 4.234 -0.188 RESID 47 (S): CA 63.653 63.653 61.364 2.288 RESID 47 (S): CB 63.274 63.274 62.995 0.279 RESID 47 (S): H 8.128 8.128 7.648 0.480 RESID 48 (L): HA 3.956 3.956 4.313 -0.357 RESID 48 (L): C 178.008 178.008 178.767 -0.759 RESID 48 (L): CA 58.397 58.397 58.288 0.109 RESID 48 (L): CB 41.888 41.888 40.949 0.939 RESID 49 (T): N 115.799 115.799 114.130 1.669 RESID 49 (T): HA 3.725 3.725 4.121 -0.396 RESID 49 (T): C 175.952 175.952 176.889 -0.937 RESID 49 (T): CA 68.782 68.782 65.774 3.008 RESID 49 (T): H 8.267 8.267 7.827 0.440 RESID 50 (V): N 118.667 118.667 121.497 -2.830 RESID 50 (V): HA 3.511 3.511 3.782 -0.271 RESID 50 (V): C 177.285 177.285 177.913 -0.628 RESID 50 (V): CA 67.360 67.360 65.858 1.502 RESID 50 (V): CB 31.662 31.662 31.128 0.534 RESID 50 (V): H 8.178 8.178 7.470 0.708 RESID 51 (F): N 118.529 118.529 119.561 -1.032 RESID 51 (F): HA 4.150 4.150 4.119 0.031 RESID 51 (F): C 177.051 177.051 177.789 -0.738 RESID 51 (F): CA 61.907 61.907 62.064 -0.157 RESID 51 (F): H 8.255 8.255 8.530 -0.275 RESID 52 (M): N 116.331 116.331 119.823 -3.492 RESID 52 (M): HA 4.128 4.128 3.971 0.157 RESID 52 (M): C 178.115 178.115 178.117 -0.002 RESID 52 (M): CA 58.882 58.882 59.811 -0.929 RESID 52 (M): CB 31.930 31.930 32.580 -0.650 RESID 52 (M): H 8.408 8.408 8.862 -0.454 RESID 53 (L): N 119.984 119.984 119.587 0.397 RESID 53 (L): HA 3.975 3.975 3.986 -0.011 RESID 53 (L): C 178.244 178.244 179.319 -1.075 RESID 53 (L): CA 58.144 58.144 58.355 -0.211 RESID 53 (L): CB 42.116 42.116 41.480 0.636 RESID 53 (L): H 8.099 8.099 7.637 0.462 RESID 54 (L): N 118.145 118.145 119.875 -1.730 RESID 54 (L): HA 3.978 3.978 3.988 -0.010 RESID 54 (L): C 178.026 178.026 178.908 -0.882 RESID 54 (L): CA 58.259 58.259 58.760 -0.501 RESID 54 (L): CB 42.116 42.116 41.999 0.117 RESID 54 (L): H 8.040 8.040 7.388 0.652 RESID 55 (V): N 117.236 117.236 117.686 -0.450 RESID 55 (V): HA 3.422 3.422 3.704 -0.282 RESID 55 (V): C 177.370 177.370 178.400 -1.030 RESID 55 (V): CA 66.793 66.793 65.825 0.968 RESID 55 (V): CB 31.930 31.930 30.599 1.331 RESID 55 (V): H 8.061 8.061 8.203 -0.142 RESID 56 (A): N 119.488 119.488 121.230 -1.742 RESID 56 (A): HA 3.953 3.953 4.186 -0.233 RESID 56 (A): C 178.769 178.769 178.663 0.106 RESID 56 (A): CA 54.712 54.712 54.116 0.596 RESID 56 (A): CB 18.659 18.659 18.747 -0.088 RESID 56 (A): H 7.961 7.961 8.185 -0.224 RESID 57 (E): N 113.390 113.390 119.566 -6.176 RESID 57 (E): HA 4.263 4.263 4.107 0.156 RESID 57 (E): C 177.300 177.300 178.446 -1.146 RESID 57 (E): CA 57.203 57.203 58.693 -1.490 RESID 57 (E): CB 29.578 29.578 29.501 0.077 RESID 57 (E): H 7.618 7.618 7.826 -0.208 RESID 58 (I): N 113.877 113.877 113.004 0.873 RESID 58 (I): HA 4.176 4.176 4.101 0.075 RESID 58 (I): C 175.556 175.556 176.592 -1.036 RESID 58 (I): CA 61.911 61.911 62.412 -0.501 RESID 58 (I): CB 38.515 38.515 38.721 -0.206 RESID 58 (I): H 7.676 7.676 7.496 0.180 RESID 59 (M): N 120.029 120.029 120.964 -0.935 RESID 59 (M): HA 4.567 4.567 4.936 -0.369 RESID 59 (M): CA 54.317 54.317 51.408 2.909 RESID 59 (M): CB 33.005 33.005 33.612 -0.607 RESID 59 (M): H 7.640 7.640 7.525 0.115 RESID 60 (P): HA 4.465 4.465 4.597 -0.132 RESID 60 (P): C 176.874 176.874 176.292 0.582 RESID 60 (P): CA 63.525 63.525 62.784 0.741 RESID 60 (P): CB 31.232 31.232 32.135 -0.903 RESID 61 (S): N 115.199 115.199 121.861 -6.662 RESID 61 (S): HA 4.476 4.476 4.791 -0.315 RESID 61 (S): C 174.979 174.979 174.572 0.407 RESID 61 (S): CA 58.527 58.527 57.598 0.929 RESID 61 (S): CB 63.554 63.554 63.048 0.506 RESID 61 (S): H 8.313 8.313 8.553 -0.240 RESID 62 (T): N 114.342 114.342 118.038 -3.696 RESID 62 (T): HA 4.407 4.407 4.590 -0.183 RESID 62 (T): C 174.765 174.765 175.456 -0.691 RESID 62 (T): CA 61.995 61.995 62.440 -0.445 RESID 62 (T): H 8.023 8.023 8.545 -0.522 RESID 63 (S): N 116.548 116.548 116.525 0.023 RESID 63 (S): HA 4.404 4.404 4.527 -0.123 RESID 63 (S): C 174.351 174.351 173.570 0.781 RESID 63 (S): CA 58.748 58.748 59.028 -0.280 RESID 63 (S): CB 63.992 63.992 64.682 -0.690 RESID 63 (S): H 8.190 8.190 8.214 -0.024 RESID 64 (D): N 121.604 121.604 123.186 -1.582 RESID 64 (D): HA 4.504 4.504 4.786 -0.282 RESID 64 (D): C 176.016 176.016 175.147 0.869 RESID 64 (D): CA 54.587 54.587 54.529 0.058 RESID 64 (D): CB 41.293 41.293 39.671 1.622 RESID 64 (D): H 8.166 8.166 8.517 -0.351 RESID 65 (S): N 114.720 114.720 116.062 -1.342 RESID 65 (S): HA 4.429 4.429 4.699 -0.270 RESID 65 (S): C 174.398 174.398 173.342 1.056 RESID 65 (S): CA 58.612 58.612 57.516 1.096 RESID 65 (S): CB 63.992 63.992 65.310 -1.318 RESID 65 (S): H 8.022 8.022 7.917 0.105 RESID 66 (S): N 117.939 117.939 117.338 0.601 RESID 66 (S): HA 4.684 4.684 4.920 -0.236 RESID 66 (S): CA 57.401 57.401 56.339 1.062 RESID 66 (S): CB 64.027 64.027 63.368 0.659 RESID 66 (S): H 8.149 8.149 8.444 -0.295 RESID 67 (P): HA 4.373 4.373 4.599 -0.226 RESID 67 (P): C 177.094 177.094 175.744 1.350 RESID 67 (P): CA 63.920 63.920 63.154 0.766 RESID 67 (P): CB 31.275 31.275 32.122 -0.847 RESID 68 (S): N 115.315 115.315 120.245 -4.930 RESID 68 (S): HA 4.437 4.437 4.472 -0.035 RESID 68 (S): C 175.206 175.206 175.833 -0.627 RESID 68 (S): CA 58.830 58.830 59.697 -0.867 RESID 68 (S): CB 63.768 63.768 64.443 -0.675 RESID 68 (S): H 8.083 8.083 8.417 -0.334 RESID 69 (I): N 122.021 122.021 121.884 0.137 RESID 69 (I): HA 3.947 3.947 4.111 -0.164 RESID 69 (I): C 177.493 177.493 176.383 1.110 RESID 69 (I): CA 64.525 64.525 63.481 1.044 RESID 69 (I): CB 37.602 37.602 37.882 -0.280 RESID 69 (I): H 8.452 8.452 8.518 -0.066 RESID 70 (A): N 122.217 122.217 123.784 -1.567 RESID 70 (A): HA 3.964 3.964 3.992 -0.028 RESID 70 (A): C 179.564 179.564 179.432 0.132 RESID 70 (A): CA 55.603 55.603 55.505 0.098 RESID 70 (A): CB 18.255 18.255 17.889 0.366 RESID 70 (A): H 8.286 8.286 8.311 -0.025 RESID 71 (Q): N 116.578 116.578 118.012 -1.434 RESID 71 (Q): HA 3.954 3.954 4.061 -0.107 RESID 71 (Q): CA 59.229 59.229 59.433 -0.204 RESID 71 (Q): CB 28.648 28.648 28.359 0.289 RESID 71 (Q): H 7.934 7.934 8.461 -0.527 RESID 72 (Y): N 120.219 120.219 120.097 0.122 RESID 72 (Y): HA 4.191 4.191 4.218 -0.027 RESID 72 (Y): C 179.414 179.414 178.524 0.890 RESID 72 (Y): CA 61.653 61.653 61.150 0.503 RESID 72 (Y): CB 38.376 38.376 38.270 0.106 RESID 72 (Y): H 8.240 8.240 7.670 0.571 RESID 73 (F): N 118.274 118.274 119.340 -1.066 RESID 73 (F): HA 4.168 4.168 4.163 0.005 RESID 73 (F): C 177.647 177.647 177.062 0.585 RESID 73 (F): CA 61.315 61.315 61.424 -0.109 RESID 73 (F): CB 38.365 38.365 39.110 -0.745 RESID 73 (F): H 8.366 8.366 8.648 -0.282 RESID 74 (A): N 121.474 121.474 122.181 -0.707 RESID 74 (A): HA 3.861 3.861 4.042 -0.181 RESID 74 (A): C 179.197 179.197 179.142 0.055 RESID 74 (A): CA 55.902 55.902 55.216 0.686 RESID 74 (A): CB 18.689 18.689 18.396 0.293 RESID 74 (A): H 8.576 8.576 8.138 0.438 RESID 75 (S): N 111.824 111.824 113.835 -2.011 RESID 75 (S): HA 4.009 4.009 4.101 -0.092 RESID 75 (S): CA 63.448 63.448 61.790 1.658 RESID 75 (S): H 8.232 8.232 8.573 -0.341 RESID 76 (T): N 115.733 115.733 119.102 -3.369 RESID 76 (T): HA 3.444 3.444 4.118 -0.674 RESID 76 (T): C 176.476 176.476 176.234 0.242 RESID 76 (T): CA 67.971 67.971 66.119 1.852 RESID 76 (T): H 8.184 8.184 7.948 0.236 RESID 77 (M): N 119.747 119.747 121.112 -1.365 RESID 77 (M): HA 4.054 4.054 4.032 0.022 RESID 77 (M): CA 59.326 59.326 59.017 0.309 RESID 77 (M): CB 31.995 31.995 32.422 -0.427 RESID 77 (M): H 8.169 8.169 7.463 0.706 RESID 78 (I): N 119.328 119.328 120.036 -0.708 RESID 78 (I): HA 3.478 3.478 3.742 -0.264 RESID 78 (I): CA 65.845 65.845 64.077 1.768 RESID 78 (I): CB 37.387 37.387 36.625 0.762 RESID 78 (I): H 8.203 8.203 7.460 0.743 RESID 79 (I): N 119.686 119.686 120.147 -0.461 RESID 79 (I): HA 3.686 3.686 3.697 -0.011 RESID 79 (I): C 178.115 178.115 178.289 -0.174 RESID 79 (I): CA 66.007 66.007 64.879 1.128 RESID 79 (I): CB 37.386 37.386 38.047 -0.661 RESID 79 (I): H 8.162 8.162 7.397 0.765 RESID 80 (V): N 118.126 118.126 118.851 -0.725 RESID 80 (V): HA 3.675 3.675 3.531 0.144 RESID 80 (V): CA 67.149 67.149 66.329 0.821 RESID 80 (V): CB 31.511 31.511 31.276 0.235 RESID 80 (V): H 8.425 8.425 8.120 0.305 RESID 81 (G): N 107.212 107.212 108.435 -1.223 RESID 81 (G): C 174.948 174.948 176.109 -1.161 RESID 81 (G): CA 48.004 48.004 47.324 0.680 RESID 81 (G): H 8.672 8.672 7.996 0.676 RESID 82 (L): N 120.130 120.130 120.637 -0.507 RESID 82 (L): HA 4.027 4.027 3.976 0.051 RESID 82 (L): C 178.413 178.413 178.853 -0.440 RESID 82 (L): CA 58.221 58.221 57.564 0.657 RESID 82 (L): CB 42.275 42.275 41.515 0.760 RESID 82 (L): H 8.692 8.692 7.683 1.009 RESID 83 (S): N 115.749 115.749 115.192 0.557 RESID 83 (S): HA 4.034 4.034 4.064 -0.030 RESID 83 (S): CA 63.693 63.693 61.916 1.777 RESID 83 (S): H 8.132 8.132 7.476 0.656 RESID 84 (V): N 121.493 121.493 120.679 0.814 RESID 84 (V): HA 3.558 3.558 3.834 -0.276 RESID 84 (V): CA 67.677 67.677 65.982 1.695 RESID 84 (V): H 8.689 8.689 7.445 1.244 RESID 85 (V): N 116.720 116.720 120.482 -3.762 RESID 85 (V): HA 3.441 3.441 3.624 -0.183 RESID 85 (V): C 177.476 177.476 178.014 -0.538 RESID 85 (V): CA 67.544 67.544 67.164 0.380 RESID 85 (V): CB 31.383 31.383 31.562 -0.179 RESID 85 (V): H 8.454 8.454 7.226 1.228 RESID 86 (V): N 118.694 118.694 118.443 0.251 RESID 86 (V): HA 3.358 3.358 3.671 -0.313 RESID 86 (V): C 177.915 177.915 177.632 0.283 RESID 86 (V): CA 67.618 67.618 66.377 1.241 RESID 86 (V): CB 31.823 31.823 31.355 0.468 RESID 86 (V): H 7.899 7.899 8.077 -0.178 RESID 87 (T): N 115.939 115.939 114.122 1.817 RESID 87 (T): HA 3.614 3.614 4.029 -0.415 RESID 87 (T): C 175.144 175.144 176.461 -1.317 RESID 87 (T): CA 68.841 68.841 66.257 2.584 RESID 87 (T): H 7.771 7.771 7.434 0.337 RESID 88 (V): N 119.727 119.727 119.702 0.025 RESID 88 (V): HA 3.510 3.510 3.589 -0.079 RESID 88 (V): C 177.125 177.125 177.727 -0.602 RESID 88 (V): CA 67.571 67.571 65.757 1.814 RESID 88 (V): CB 31.587 31.587 30.980 0.607 RESID 88 (V): H 8.106 8.106 7.954 0.152 RESID 89 (I): N 119.106 119.106 120.798 -1.692 RESID 89 (I): HA 3.971 3.971 3.693 0.278 RESID 89 (I): C 177.874 177.874 178.056 -0.182 RESID 89 (I): CA 64.454 64.454 65.104 -0.650 RESID 89 (I): CB 37.881 37.881 37.948 -0.067 RESID 89 (I): H 8.406 8.406 7.252 1.154 RESID 90 (V): N 118.919 118.919 118.654 0.265 RESID 90 (V): HA 3.825 3.825 3.460 0.365 RESID 90 (V): CA 64.469 64.469 65.886 -1.417 RESID 90 (V): H 8.144 8.144 7.424 0.720 RESID 91 (L): N 120.214 120.214 120.368 -0.154 RESID 91 (L): HA 4.276 4.276 3.941 0.335 RESID 91 (L): CA 56.450 56.450 57.954 -1.504 RESID 91 (L): CB 42.156 42.156 40.671 1.485 RESID 91 (L): H 8.103 8.103 8.103 0.000 RESID 92 (Q): HA 4.218 4.218 3.870 0.348 RESID 92 (Q): C 175.901 175.901 179.013 -3.112 RESID 92 (Q): CA 57.581 57.581 58.687 -1.106 RESID 92 (Q): CB 29.610 29.610 28.399 1.210 RESID 93 (Y): N 119.718 119.718 116.995 2.723 RESID 93 (Y): HA 4.349 4.349 4.264 0.085 RESID 93 (Y): C 176.629 176.629 177.291 -0.662 RESID 93 (Y): CA 59.972 59.972 60.916 -0.944 RESID 93 (Y): CB 39.004 39.004 38.662 0.342 RESID 93 (Y): H 8.100 8.100 7.569 0.531 RESID 94 (H): N 122.371 122.371 116.715 5.656 RESID 94 (H): HA 4.572 4.572 4.878 -0.306 RESID 94 (H): CA 56.222 56.222 54.818 1.404 RESID 94 (H): CB 29.778 29.778 29.201 0.577 RESID 94 (H): H 8.060 8.060 7.592 0.468 RESID 95 (H): N 121.349 121.349 120.829 0.520 RESID 95 (H): HA 4.550 4.550 4.893 -0.343 RESID 95 (H): CA 56.096 56.096 55.540 0.556 RESID 95 (H): CB 29.769 29.769 30.455 -0.686 RESID 95 (H): H 8.232 8.232 8.029 0.203 RESID 96 (H): HA 4.558 4.558 4.567 -0.009 RESID 96 (H): C 173.576 173.576 174.144 -0.568 RESID 96 (H): CA 55.461 55.461 55.085 0.376 RESID 96 (H): CB 29.778 29.778 28.795 0.983 RESID 97 (D): N 123.696 123.696 120.779 2.917 RESID 97 (D): HA 4.826 4.826 4.352 0.474 RESID 97 (D): CA 52.867 52.867 54.538 -1.671 RESID 97 (D): CB 41.132 41.132 40.883 0.249 RESID 97 (D): H 8.285 8.285 8.087 0.198 RESID 98 (P): HA 4.370 4.370 4.340 0.030 RESID 98 (P): C 176.796 176.796 175.656 1.140 RESID 98 (P): CA 64.012 64.012 63.457 0.555 RESID 98 (P): CB 31.823 31.823 30.927 0.896 RESID 99 (D): N 119.137 119.137 122.338 -3.201 RESID 99 (D): HA 4.601 4.601 4.655 -0.054 RESID 99 (D): C 176.763 176.763 175.580 1.183 RESID 99 (D): CA 54.341 54.341 53.976 0.365 RESID 99 (D): CB 41.050 41.050 44.605 -3.555 RESID 99 (D): H 8.259 8.259 8.093 0.166 RESID 100 (G): N 108.744 108.744 108.841 -0.097 RESID 100 (G): C 175.056 175.056 173.834 1.222 RESID 100 (G): CA 45.867 45.867 44.924 0.943 RESID 100 (G): H 8.155 8.155 8.372 -0.217 RESID 101 (G): N 108.800 108.800 110.229 -1.429 RESID 101 (G): C 174.526 174.526 174.703 -0.177 RESID 101 (G): CA 45.784 45.784 45.804 -0.020 RESID 101 (G): H 8.317 8.317 8.615 -0.298 RESID 102 (E): N 120.334 120.334 122.552 -2.218 RESID 102 (E): HA 4.295 4.295 4.580 -0.285 RESID 102 (E): C 177.160 177.160 176.492 0.668 RESID 102 (E): CA 56.936 56.936 55.622 1.314 RESID 102 (E): CB 30.003 30.003 28.504 1.499 RESID 102 (E): H 8.355 8.355 8.507 -0.152 RESID 103 (G): N 109.395 109.395 109.371 0.024 RESID 103 (G): C 174.905 174.905 173.838 1.067 RESID 103 (G): CA 45.673 45.673 44.338 1.335 RESID 103 (G): H 8.446 8.446 8.111 0.335 RESID 104 (G): N 108.542 108.542 107.861 0.681 RESID 104 (G): C 174.905 174.905 173.625 1.280 RESID 104 (G): CA 45.641 45.641 44.374 1.267 RESID 104 (G): H 8.235 8.235 7.822 0.413 RESID 105 (G): N 108.542 108.542 107.992 0.550 RESID 105 (G): C 174.526 174.526 174.340 0.186 RESID 105 (G): CA 45.653 45.653 45.000 0.653 RESID 105 (G): H 8.235 8.235 8.390 -0.155 RESID 106 (E): N 120.310 120.310 124.180 -3.870 RESID 106 (E): HA 4.251 4.251 4.329 -0.078 RESID 106 (E): C 177.363 177.363 177.683 -0.320 RESID 106 (E): CA 57.441 57.441 55.424 2.017 RESID 106 (E): CB 29.610 29.610 32.067 -2.457 RESID 106 (E): H 8.380 8.380 8.435 -0.055 RESID 107 (G): N 108.339 108.339 110.013 -1.674 RESID 107 (G): C 175.755 175.755 176.235 -0.480 RESID 107 (G): CA 46.427 46.427 47.264 -0.837 RESID 107 (G): H 8.317 8.317 8.592 -0.275 RESID 108 (I): N 120.595 120.595 121.923 -1.328 RESID 108 (I): HA 3.949 3.949 3.733 0.216 RESID 108 (I): C 176.816 176.816 177.897 -1.081 RESID 108 (I): CA 65.522 65.522 64.575 0.947 RESID 108 (I): CB 37.484 37.484 37.721 -0.237 RESID 108 (I): H 8.099 8.099 7.907 0.192 RESID 109 (D): N 121.592 121.592 119.486 2.106 RESID 109 (D): HA 4.317 4.317 4.385 -0.068 RESID 109 (D): C 176.972 176.972 178.608 -1.636 RESID 109 (D): CA 57.157 57.157 58.344 -1.187 RESID 109 (D): CB 39.868 39.868 40.382 -0.514 RESID 109 (D): H 8.234 8.234 8.414 -0.180 RESID 110 (R): N 118.062 118.062 119.780 -1.718 RESID 110 (R): HA 4.014 4.014 3.990 0.024 RESID 110 (R): C 176.625 176.625 178.617 -1.992 RESID 110 (R): CA 59.739 59.739 59.436 0.303 RESID 110 (R): CB 30.115 30.115 30.194 -0.079 RESID 110 (R): H 7.788 7.788 7.911 -0.123 RESID 111 (L): N 120.157 120.157 120.256 -0.099 RESID 111 (L): HA 3.941 3.941 4.067 -0.126 RESID 111 (L): CA 58.442 58.442 58.047 0.395 RESID 111 (L): CB 41.974 41.974 41.955 0.019 RESID 111 (L): H 7.966 7.966 8.053 -0.087 RESID 112 (C): N 116.886 116.886 117.845 -0.959 RESID 112 (C): HA 4.047 4.047 3.978 0.069 RESID 112 (C): C 177.817 177.817 177.144 0.673 RESID 112 (C): CA 64.614 64.614 64.236 0.378 RESID 112 (C): CB 27.053 27.053 27.110 -0.057 RESID 112 (C): H 8.405 8.405 7.646 0.759 RESID 113 (L): N 119.564 119.564 120.803 -1.239 RESID 113 (L): HA 4.059 4.059 3.715 0.344 RESID 113 (L): C 179.889 179.889 179.007 0.882 RESID 113 (L): CA 58.510 58.510 58.291 0.219 RESID 113 (L): CB 41.909 41.909 41.828 0.081 RESID 113 (L): H 8.165 8.165 7.669 0.496 RESID 114 (M): N 120.780 120.780 117.528 3.252 RESID 114 (M): HA 4.058 4.058 3.975 0.083 RESID 114 (M): C 178.998 178.998 178.120 0.878 RESID 114 (M): CA 59.512 59.512 58.580 0.932 RESID 114 (M): CB 31.952 31.952 32.116 -0.164 RESID 114 (M): H 8.487 8.487 8.289 0.198 RESID 115 (A): N 121.292 121.292 120.834 0.458 RESID 115 (A): HA 3.991 3.991 4.016 -0.025 RESID 115 (A): C 177.967 177.967 179.490 -1.523 RESID 115 (A): CA 55.595 55.595 54.815 0.780 RESID 115 (A): CB 18.239 18.239 17.937 0.302 RESID 115 (A): H 8.650 8.650 7.981 0.669 RESID 116 (F): N 116.448 116.448 117.297 -0.849 RESID 116 (F): HA 4.160 4.160 4.207 -0.047 RESID 116 (F): C 178.156 178.156 177.158 0.998 RESID 116 (F): CA 61.427 61.427 59.950 1.477 RESID 116 (F): CB 38.386 38.386 39.213 -0.827 RESID 116 (F): H 8.643 8.643 7.874 0.769 RESID 117 (S): N 117.735 117.735 115.842 1.893 RESID 117 (S): HA 4.106 4.106 4.043 0.063 RESID 117 (S): C 176.592 176.592 176.325 0.267 RESID 117 (S): CA 63.216 63.216 61.793 1.423 RESID 117 (S): H 7.820 7.820 7.738 0.082 RESID 118 (V): N 123.351 123.351 121.034 2.317 RESID 118 (V): HA 3.589 3.589 3.788 -0.199 RESID 118 (V): C 178.998 178.998 177.184 1.814 RESID 118 (V): CA 67.572 67.572 65.075 2.497 RESID 118 (V): CB 31.791 31.791 31.282 0.509 RESID 118 (V): H 8.564 8.564 7.450 1.114 RESID 119 (F): N 121.439 121.439 118.948 2.491 RESID 119 (F): HA 4.031 4.031 4.094 -0.063 RESID 119 (F): CA 61.672 61.672 61.400 0.272 RESID 119 (F): CB 38.397 38.397 38.054 0.343 RESID 119 (F): H 8.683 8.683 7.802 0.881 RESID 120 (T): HA 3.727 3.727 3.817 -0.090 RESID 120 (T): C 176.743 176.743 175.990 0.753 RESID 120 (T): CA 68.301 68.301 66.505 1.796 RESID 121 (I): N 118.724 118.724 122.811 -4.087 RESID 121 (I): HA 3.587 3.587 3.667 -0.080 RESID 121 (I): C 176.625 176.625 177.795 -1.170 RESID 121 (I): CA 65.501 65.501 65.575 -0.074 RESID 121 (I): CB 37.452 37.452 37.801 -0.349 RESID 121 (I): H 8.021 8.021 7.293 0.728 RESID 122 (I): N 119.435 119.435 118.837 0.598 RESID 122 (I): HA 3.620 3.620 3.731 -0.111 RESID 122 (I): C 177.540 177.540 178.009 -0.469 RESID 122 (I): CA 65.522 65.522 63.028 2.494 RESID 122 (I): CB 37.441 37.441 36.216 1.225 RESID 122 (I): H 7.894 7.894 8.301 -0.407 RESID 123 (C): N 116.809 116.809 119.140 -2.331 RESID 123 (C): HA 3.885 3.885 3.551 0.334 RESID 123 (C): C 177.425 177.425 176.311 1.114 RESID 123 (C): CA 64.121 64.121 64.078 0.043 RESID 123 (C): CB 26.940 26.940 27.441 -0.501 RESID 123 (C): H 8.206 8.206 7.461 0.745 RESID 124 (T): N 115.712 115.712 115.599 0.113 RESID 124 (T): HA 3.710 3.710 3.843 -0.133 RESID 124 (T): CA 68.236 68.236 66.655 1.581 RESID 124 (T): H 7.901 7.901 7.741 0.160 RESID 125 (I): N 118.755 118.755 119.221 -0.466 RESID 125 (I): HA 3.717 3.717 3.928 -0.211 RESID 125 (I): CA 65.759 65.759 63.505 2.254 RESID 125 (I): CB 37.623 37.623 37.666 -0.043 RESID 125 (I): H 7.939 7.939 7.480 0.459 RESID 126 (G): N 105.948 105.948 109.226 -3.278 RESID 126 (G): C 175.794 175.794 175.908 -0.114 RESID 126 (G): CA 46.427 46.427 47.157 -0.730 RESID 126 (G): H 8.383 8.383 7.663 0.720 RESID 127 (I): N 120.859 120.859 117.936 2.923 RESID 127 (I): HA 3.959 3.959 4.201 -0.242 RESID 127 (I): C 177.090 177.090 177.164 -0.074 RESID 127 (I): CA 63.120 63.120 62.717 0.403 RESID 127 (I): CB 37.742 37.742 38.122 -0.380 RESID 127 (I): H 8.095 8.095 7.635 0.460 RESID 128 (L): N 122.601 122.601 122.036 0.565 RESID 128 (L): HA 4.118 4.118 3.959 0.159 RESID 128 (L): C 178.269 178.269 178.457 -0.188 RESID 128 (L): CA 57.521 57.521 58.056 -0.535 RESID 128 (L): CB 42.130 42.130 42.205 -0.074 RESID 128 (L): H 8.373 8.373 7.358 1.015 RESID 129 (M): N 116.856 116.856 116.130 0.726 RESID 129 (M): HA 4.117 4.117 4.148 -0.031 RESID 129 (M): C 176.393 176.393 178.129 -1.736 RESID 129 (M): CA 57.183 57.183 57.673 -0.490 RESID 129 (M): H 7.992 7.992 7.675 0.317 RESID 130 (S): N 112.314 112.314 114.578 -2.264 RESID 130 (S): HA 4.407 4.407 4.270 0.137 RESID 130 (S): C 173.598 173.598 174.055 -0.457 RESID 130 (S): CA 59.453 59.453 59.301 0.152 RESID 130 (S): CB 63.992 63.992 63.493 0.499 RESID 130 (S): H 7.511 7.511 8.015 -0.504 RESID 131 (A): N 124.666 124.666 122.652 2.014 RESID 131 (A): HA 4.471 4.471 4.128 0.343 RESID 131 (A): CA 51.231 51.231 52.246 -1.016 RESID 131 (A): CB 18.419 18.419 17.477 0.942 RESID 131 (A): H 7.704 7.704 7.377 0.327 RESID 132 (P): HA 4.401 4.401 4.328 0.073 RESID 132 (P): C 176.530 176.530 177.074 -0.544 RESID 132 (P): CA 64.164 64.164 63.825 0.339 RESID 132 (P): CB 31.192 31.192 32.375 -1.183 RESID 133 (N): N 114.774 114.774 117.732 -2.958 RESID 133 (N): HA 4.534 4.534 4.653 -0.119 RESID 133 (N): C 175.456 175.456 174.676 0.780 RESID 133 (N): CA 54.058 54.058 54.295 -0.237 RESID 133 (N): CB 38.435 38.435 38.353 0.082 RESID 133 (N): H 8.180 8.180 8.031 0.149 RESID 134 (F): N 118.679 118.679 124.787 -6.108 RESID 134 (F): HA 4.538 4.538 4.545 -0.007 RESID 134 (F): C 175.080 175.080 173.479 1.601 RESID 134 (F): CA 58.653 58.653 58.271 0.382 RESID 134 (F): CB 39.594 39.594 39.522 0.073 RESID 134 (F): H 7.953 7.953 8.224 -0.271 RESID 135 (V): N 115.300 115.300 116.918 -1.618 RESID 135 (V): HA 4.063 4.063 4.301 -0.238 RESID 135 (V): C 174.837 174.837 174.373 0.464 RESID 135 (V): CA 62.330 62.330 61.179 1.151 RESID 135 (V): CB 32.947 32.947 33.827 -0.880 RESID 135 (V): H 7.556 7.556 7.471 0.085 RESID 136 (E): N 121.084 121.084 125.187 -4.103 RESID 136 (E): HA 4.281 4.281 4.555 -0.274 RESID 136 (E): C 174.971 174.971 175.981 -1.010 RESID 136 (E): CA 56.302 56.302 56.006 0.296 RESID 136 (E): CB 29.836 29.836 30.683 -0.847 RESID 136 (E): H 7.851 7.851 8.352 -0.501 N HA C CA CB H RESID 6 (E): -1.524 -0.191 -0.335 0.181 0.458 0.206 RESID 7 (L): -2.754 0.150 -0.805 -0.337 -0.090 -0.254 RESID 8 (Y): 0.549 0.028 -0.035 -1.586 0.191 0.089 RESID 9 (Y): -1.215 0.020 0.037 0.078 -0.103 0.247 RESID 10 (G): -0.970 ----- -0.960 0.386 ----- -0.275 RESID 11 (L): -1.848 0.121 -0.742 0.076 0.707 0.291 RESID 12 (N): -1.305 -0.036 -1.823 0.050 1.051 -0.003 RESID 13 (L): -2.112 0.300 -0.450 -0.172 -0.066 0.007 RESID 14 (L): 0.542 0.163 ----- -1.142 0.420 0.473 RESID 15 (I): 2.589 -0.274 ----- -1.246 2.329 0.213 RESID 16 (P): ----- -0.250 -1.543 0.864 -0.052 ----- RESID 17 (C): -4.614 -0.192 0.098 0.872 0.377 -0.311 RESID 18 (V): 1.220 -0.330 ----- 1.043 -0.335 0.411 RESID 19 (L): 0.167 0.040 -0.321 -0.034 0.049 0.613 RESID 20 (I): -1.454 0.035 -0.816 -0.077 -0.118 0.062 RESID 21 (S): -0.740 0.139 -0.467 1.705 ----- 0.163 RESID 22 (A): -1.668 -0.118 ----- 1.227 -0.010 0.521 RESID 23 (L): ----- 0.031 ----- 0.996 ----- ----- RESID 24 (A): -2.363 -0.041 -0.481 0.366 0.428 0.116 RESID 25 (L): -3.475 0.031 -0.369 0.442 -0.086 0.642 RESID 26 (L): -6.493 0.023 -0.953 -0.328 1.379 0.692 RESID 27 (V): -2.552 -0.212 ----- 0.504 0.171 0.491 RESID 28 (F): -0.890 0.063 -1.690 -0.717 -0.230 -0.518 RESID 29 (L): -1.801 -0.020 0.763 -1.295 -0.722 0.153 RESID 30 (L): 0.457 -0.270 ----- 2.552 -0.669 0.217 RESID 31 (P): ----- 0.014 0.267 0.727 0.152 ----- RESID 32 (A): -3.893 -0.204 0.622 1.619 -1.735 0.429 RESID 33 (D): 0.364 -0.285 0.476 -0.492 0.132 -0.340 RESID 34 (S): 0.510 -0.293 0.001 0.957 -0.325 -0.016 RESID 35 (G): 0.865 ----- -0.058 1.606 ----- 0.533 RESID 36 (E): 1.000 0.184 ----- -1.518 0.211 -0.489 RESID 37 (K): 5.388 -0.250 ----- -0.914 0.041 0.082 RESID 38 (I): -4.706 -0.022 ----- 1.913 0.840 0.610 RESID 39 (S): -0.464 -0.072 -1.118 1.516 ----- 0.066 RESID 40 (L): 1.469 -0.253 -0.605 1.269 0.571 0.565 RESID 41 (G): -1.717 ----- ----- 0.750 ----- 0.739 RESID 42 (I): ----- -0.086 ----- 0.692 ----- ----- RESID 43 (T): 0.031 -0.398 -0.543 2.070 ----- 0.489 RESID 44 (V): 2.737 -0.158 0.409 0.569 0.293 0.262 RESID 45 (L): -1.796 0.097 1.096 0.779 -0.010 0.633 RESID 46 (L): 1.127 0.038 -0.223 0.588 0.460 0.615 RESID 47 (S): 0.624 -0.188 ----- 2.288 0.279 0.480 RESID 48 (L): ----- -0.357 -0.759 0.109 0.939 ----- RESID 49 (T): 1.669 -0.396 -0.937 3.008 ----- 0.440 RESID 50 (V): -2.830 -0.271 -0.628 1.502 0.534 0.708 RESID 51 (F): -1.032 0.031 -0.738 -0.157 ----- -0.275 RESID 52 (M): -3.492 0.157 -0.002 -0.929 -0.650 -0.454 RESID 53 (L): 0.397 -0.011 -1.075 -0.211 0.636 0.462 RESID 54 (L): -1.730 -0.010 -0.882 -0.501 0.117 0.652 RESID 55 (V): -0.450 -0.282 -1.030 0.968 1.331 -0.142 RESID 56 (A): -1.742 -0.233 0.106 0.596 -0.088 -0.224 RESID 57 (E): -6.176 0.156 -1.146 -1.490 0.077 -0.208 RESID 58 (I): 0.873 0.075 -1.036 -0.501 -0.206 0.180 RESID 59 (M): -0.935 -0.369 ----- 2.909 -0.607 0.115 RESID 60 (P): ----- -0.132 0.582 0.741 -0.903 ----- RESID 61 (S): -6.662 -0.315 0.407 0.929 0.506 -0.240 RESID 62 (T): -3.696 -0.183 -0.691 -0.445 ----- -0.522 RESID 63 (S): 0.023 -0.123 0.781 -0.280 -0.690 -0.024 RESID 64 (D): -1.582 -0.282 0.869 0.058 1.622 -0.351 RESID 65 (S): -1.342 -0.270 1.056 1.096 -1.318 0.105 RESID 66 (S): 0.601 -0.236 ----- 1.062 0.659 -0.295 RESID 67 (P): ----- -0.226 1.350 0.766 -0.847 ----- RESID 68 (S): -4.930 -0.035 -0.627 -0.867 -0.675 -0.334 RESID 69 (I): 0.137 -0.164 1.110 1.044 -0.280 -0.066 RESID 70 (A): -1.567 -0.028 0.132 0.098 0.366 -0.025 RESID 71 (Q): -1.434 -0.107 ----- -0.204 0.289 -0.527 RESID 72 (Y): 0.122 -0.027 0.890 0.503 0.106 0.571 RESID 73 (F): -1.066 0.005 0.585 -0.109 -0.745 -0.282 RESID 74 (A): -0.707 -0.181 0.055 0.686 0.293 0.438 RESID 75 (S): -2.011 -0.092 ----- 1.658 ----- -0.341 RESID 76 (T): -3.369 -0.674 0.242 1.852 ----- 0.236 RESID 77 (M): -1.365 0.022 ----- 0.309 -0.427 0.706 RESID 78 (I): -0.708 -0.264 ----- 1.768 0.762 0.743 RESID 79 (I): -0.461 -0.011 -0.174 1.128 -0.661 0.765 RESID 80 (V): -0.725 0.144 ----- 0.821 0.235 0.305 RESID 81 (G): -1.223 ----- -1.161 0.680 ----- 0.676 RESID 82 (L): -0.507 0.051 -0.440 0.657 0.760 1.009 RESID 83 (S): 0.557 -0.030 ----- 1.777 ----- 0.656 RESID 84 (V): 0.814 -0.276 ----- 1.695 ----- 1.244 RESID 85 (V): -3.762 -0.183 -0.538 0.380 -0.179 1.228 RESID 86 (V): 0.251 -0.313 0.283 1.241 0.468 -0.178 RESID 87 (T): 1.817 -0.415 -1.317 2.584 ----- 0.337 RESID 88 (V): 0.025 -0.079 -0.602 1.814 0.607 0.152 RESID 89 (I): -1.692 0.278 -0.182 -0.650 -0.067 1.154 RESID 90 (V): 0.265 0.365 ----- -1.417 ----- 0.720 RESID 91 (L): -0.154 0.335 ----- -1.504 1.485 0.000 RESID 92 (Q): ----- 0.348 -3.112 -1.106 1.210 ----- RESID 93 (Y): 2.723 0.085 -0.662 -0.944 0.342 0.531 RESID 94 (H): 5.656 -0.306 ----- 1.404 0.577 0.468 RESID 95 (H): 0.520 -0.343 ----- 0.556 -0.686 0.203 RESID 96 (H): ----- -0.009 -0.568 0.376 0.983 ----- RESID 97 (D): 2.917 0.474 ----- -1.671 0.249 0.198 RESID 98 (P): ----- 0.030 1.140 0.555 0.896 ----- RESID 99 (D): -3.201 -0.054 1.183 0.365 -3.555 0.166 RESID 100 (G): -0.097 ----- 1.222 0.943 ----- -0.217 RESID 101 (G): -1.429 ----- -0.177 -0.020 ----- -0.298 RESID 102 (E): -2.218 -0.285 0.668 1.314 1.499 -0.152 RESID 103 (G): 0.024 ----- 1.067 1.335 ----- 0.335 RESID 104 (G): 0.681 ----- 1.280 1.267 ----- 0.413 RESID 105 (G): 0.550 ----- 0.186 0.653 ----- -0.155 RESID 106 (E): -3.870 -0.078 -0.320 2.017 -2.457 -0.055 RESID 107 (G): -1.674 ----- -0.480 -0.837 ----- -0.275 RESID 108 (I): -1.328 0.216 -1.081 0.947 -0.237 0.192 RESID 109 (D): 2.106 -0.068 -1.636 -1.187 -0.514 -0.180 RESID 110 (R): -1.718 0.024 -1.992 0.303 -0.079 -0.123 RESID 111 (L): -0.099 -0.126 ----- 0.395 0.019 -0.087 RESID 112 (C): -0.959 0.069 0.673 0.378 -0.057 0.759 RESID 113 (L): -1.239 0.344 0.882 0.219 0.081 0.496 RESID 114 (M): 3.252 0.083 0.878 0.932 -0.164 0.198 RESID 115 (A): 0.458 -0.025 -1.523 0.780 0.302 0.669 RESID 116 (F): -0.849 -0.047 0.998 1.477 -0.827 0.769 RESID 117 (S): 1.893 0.063 0.267 1.423 ----- 0.082 RESID 118 (V): 2.317 -0.199 1.814 2.497 0.509 1.114 RESID 119 (F): 2.491 -0.063 ----- 0.272 0.343 0.881 RESID 120 (T): ----- -0.090 0.753 1.796 ----- ----- RESID 121 (I): -4.087 -0.080 -1.170 -0.074 -0.349 0.728 RESID 122 (I): 0.598 -0.111 -0.469 2.494 1.225 -0.407 RESID 123 (C): -2.331 0.334 1.114 0.043 -0.501 0.745 RESID 124 (T): 0.113 -0.133 ----- 1.581 ----- 0.160 RESID 125 (I): -0.466 -0.211 ----- 2.254 -0.043 0.459 RESID 126 (G): -3.278 ----- -0.114 -0.730 ----- 0.720 RESID 127 (I): 2.923 -0.242 -0.074 0.403 -0.380 0.460 RESID 128 (L): 0.565 0.159 -0.188 -0.535 -0.074 1.015 RESID 129 (M): 0.726 -0.031 -1.736 -0.490 ----- 0.317 RESID 130 (S): -2.264 0.137 -0.457 0.152 0.499 -0.504 RESID 131 (A): 2.014 0.343 ----- -1.016 0.942 0.327 RESID 132 (P): ----- 0.073 -0.544 0.339 -1.183 ----- RESID 133 (N): -2.958 -0.119 0.780 -0.237 0.082 0.149 RESID 134 (F): -6.108 -0.007 1.601 0.382 0.073 -0.271 RESID 135 (V): -1.618 -0.238 0.464 1.151 -0.880 0.085 RESID 136 (E): -4.103 -0.274 -1.010 0.296 -0.847 -0.501 DATA CS_STAT_INFO N RMS: 2.348 ppm Count: 120 Average Difference: 0.796 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 132 Average Difference: 0.061 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 100 Average Difference: 0.166 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 132 Average Difference: -0.502 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.800 ppm Count: 103 Average Difference: -0.068 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 120 Average Difference: -0.221 +/- 0.439 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.818 -1.787 RESID 5 (E): HA 4.023 4.023 4.192 -0.169 RESID 5 (E): C 178.676 178.676 178.668 0.008 RESID 5 (E): CA 59.308 59.308 58.822 0.486 RESID 5 (E): CB 29.905 29.905 28.890 1.015 RESID 5 (E): H 7.978 7.978 8.658 -0.680 RESID 6 (E): N 118.528 118.528 120.225 -1.697 RESID 6 (E): HA 4.033 4.033 4.163 -0.130 RESID 6 (E): C 178.335 178.335 178.701 -0.366 RESID 6 (E): CA 59.526 59.526 60.206 -0.680 RESID 6 (E): CB 29.739 29.739 29.171 0.568 RESID 6 (E): H 8.159 8.159 8.593 -0.434 RESID 7 (L): N 119.046 119.046 120.266 -1.220 RESID 7 (L): HA 4.019 4.019 4.165 -0.146 RESID 7 (L): C 178.172 178.172 178.618 -0.446 RESID 7 (L): CA 58.024 58.024 57.583 0.441 RESID 7 (L): CB 41.907 41.907 42.273 -0.366 RESID 7 (L): H 7.859 7.859 8.202 -0.343 RESID 8 (Y): N 117.575 117.575 118.396 -0.821 RESID 8 (Y): HA 4.097 4.097 4.105 -0.008 RESID 8 (Y): C 177.996 177.996 177.943 0.053 RESID 8 (Y): CA 60.965 60.965 61.537 -0.572 RESID 8 (Y): CB 38.223 38.223 37.955 0.268 RESID 8 (Y): H 7.983 7.983 7.871 0.112 RESID 9 (Y): N 119.102 119.102 120.027 -0.925 RESID 9 (Y): HA 4.131 4.131 4.159 -0.028 RESID 9 (Y): C 178.111 178.111 178.058 0.053 RESID 9 (Y): CA 61.429 61.429 61.140 0.289 RESID 9 (Y): CB 38.322 38.322 38.411 -0.089 RESID 9 (Y): H 8.262 8.262 8.681 -0.419 RESID 10 (G): N 105.758 105.758 106.110 -0.352 RESID 10 (G): C 175.281 175.281 175.650 -0.369 RESID 10 (G): CA 47.308 47.308 46.905 0.403 RESID 10 (G): H 8.395 8.395 7.819 0.576 RESID 11 (L): N 121.046 121.046 122.552 -1.506 RESID 11 (L): HA 4.029 4.029 3.866 0.163 RESID 11 (L): C 177.943 177.943 178.250 -0.307 RESID 11 (L): CA 58.259 58.259 58.093 0.166 RESID 11 (L): CB 41.896 41.896 41.804 0.092 RESID 11 (L): H 8.496 8.496 7.614 0.882 RESID 12 (N): N 115.257 115.257 116.246 -0.989 RESID 12 (N): HA 4.351 4.351 4.368 -0.017 RESID 12 (N): C 175.617 175.617 177.275 -1.658 RESID 12 (N): CA 56.044 56.044 55.740 0.304 RESID 12 (N): CB 39.643 39.643 38.398 1.246 RESID 12 (N): H 7.867 7.867 7.717 0.150 RESID 13 (L): N 115.485 115.485 117.728 -2.243 RESID 13 (L): HA 4.381 4.381 4.044 0.337 RESID 13 (L): C 177.603 177.603 177.882 -0.279 RESID 13 (L): CA 56.297 56.297 56.203 0.094 RESID 13 (L): CB 42.221 42.221 42.154 0.068 RESID 13 (L): H 7.405 7.405 7.307 0.098 RESID 14 (L): N 121.588 121.588 120.665 0.923 RESID 14 (L): HA 4.229 4.229 3.938 0.291 RESID 14 (L): CA 56.314 56.314 57.679 -1.365 RESID 14 (L): CB 42.156 42.156 41.850 0.306 RESID 14 (L): H 8.152 8.152 7.610 0.542 RESID 15 (I): N 124.062 124.062 120.911 3.151 RESID 15 (I): HA 3.505 3.505 3.771 -0.266 RESID 15 (I): CA 65.938 65.938 67.071 -1.133 RESID 15 (I): CB 37.441 37.441 35.097 2.344 RESID 15 (I): H 8.053 8.053 7.816 0.237 RESID 16 (P): HA 4.110 4.110 4.366 -0.256 RESID 16 (P): C 177.481 177.481 178.911 -1.430 RESID 16 (P): CA 66.636 66.636 65.744 0.892 RESID 16 (P): CB 31.007 31.007 30.947 0.060 RESID 17 (C): N 113.246 113.246 117.855 -4.609 RESID 17 (C): HA 3.931 3.931 4.141 -0.210 RESID 17 (C): C 177.471 177.471 177.097 0.374 RESID 17 (C): CA 64.467 64.467 63.408 1.058 RESID 17 (C): CB 26.898 26.898 27.023 -0.125 RESID 17 (C): H 7.212 7.212 7.523 -0.311 RESID 18 (V): N 121.584 121.584 119.408 2.176 RESID 18 (V): HA 3.549 3.549 3.948 -0.399 RESID 18 (V): CA 66.975 66.975 65.282 1.693 RESID 18 (V): CB 31.769 31.769 32.325 -0.557 RESID 18 (V): H 8.430 8.430 7.750 0.680 RESID 19 (L): N 121.697 121.697 122.060 -0.363 RESID 19 (L): HA 3.958 3.958 4.070 -0.112 RESID 19 (L): C 178.109 178.109 179.177 -1.068 RESID 19 (L): CA 58.271 58.271 58.249 0.022 RESID 19 (L): CB 41.971 41.971 41.330 0.641 RESID 19 (L): H 8.236 8.236 7.664 0.572 RESID 20 (I): N 116.592 116.592 118.197 -1.605 RESID 20 (I): HA 3.617 3.617 3.746 -0.129 RESID 20 (I): C 176.990 176.990 177.771 -0.781 RESID 20 (I): CA 65.162 65.162 65.349 -0.187 RESID 20 (I): CB 37.441 37.441 37.803 -0.362 RESID 20 (I): H 8.316 8.316 8.694 -0.378 RESID 21 (S): N 115.835 115.835 116.019 -0.184 RESID 21 (S): HA 4.054 4.054 4.139 -0.085 RESID 21 (S): C 176.114 176.114 176.640 -0.526 RESID 21 (S): CA 63.600 63.600 62.115 1.485 RESID 21 (S): H 7.764 7.764 7.879 -0.115 RESID 22 (A): N 122.587 122.587 123.997 -1.410 RESID 22 (A): HA 3.957 3.957 4.196 -0.239 RESID 22 (A): CA 56.071 56.071 54.872 1.199 RESID 22 (A): CB 18.245 18.245 18.311 -0.065 RESID 22 (A): H 8.242 8.242 7.931 0.311 RESID 23 (L): HA 3.934 3.934 4.013 -0.079 RESID 23 (L): CA 58.245 58.245 57.127 1.118 RESID 24 (A): N 119.601 119.601 121.701 -2.100 RESID 24 (A): HA 3.945 3.945 4.001 -0.056 RESID 24 (A): C 178.759 178.759 179.527 -0.768 RESID 24 (A): CA 55.452 55.452 55.015 0.437 RESID 24 (A): CB 18.309 18.309 18.248 0.061 RESID 24 (A): H 8.324 8.324 8.385 -0.061 RESID 25 (L): N 116.470 116.470 120.061 -3.591 RESID 25 (L): HA 3.955 3.955 4.345 -0.390 RESID 25 (L): C 178.370 178.370 178.265 0.105 RESID 25 (L): CA 58.173 58.173 57.625 0.548 RESID 25 (L): CB 41.952 41.952 42.083 -0.131 RESID 25 (L): H 8.063 8.063 7.520 0.543 RESID 26 (L): N 112.846 112.846 119.430 -6.584 RESID 26 (L): HA 4.048 4.048 3.951 0.097 RESID 26 (L): C 178.264 178.264 178.790 -0.526 RESID 26 (L): CA 58.232 58.232 58.252 -0.020 RESID 26 (L): CB 42.116 42.116 41.937 0.179 RESID 26 (L): H 8.096 8.096 7.474 0.622 RESID 27 (V): N 114.825 114.825 116.565 -1.740 RESID 27 (V): HA 3.560 3.560 3.641 -0.081 RESID 27 (V): CA 66.180 66.180 65.251 0.929 RESID 27 (V): CB 31.662 31.662 31.653 0.009 RESID 27 (V): H 7.901 7.901 7.231 0.670 RESID 28 (F): N 116.056 116.056 117.823 -1.767 RESID 28 (F): HA 4.268 4.268 4.206 0.062 RESID 28 (F): C 176.498 176.498 177.178 -0.680 RESID 28 (F): CA 60.731 60.731 61.152 -0.421 RESID 28 (F): CB 38.365 38.365 38.761 -0.396 RESID 28 (F): H 7.951 7.951 7.418 0.533 RESID 29 (L): N 116.753 116.753 117.105 -0.352 RESID 29 (L): HA 4.335 4.335 4.202 0.133 RESID 29 (L): C 176.971 176.971 176.543 0.428 RESID 29 (L): CA 55.598 55.598 56.880 -1.282 RESID 29 (L): CB 41.956 41.956 42.960 -1.004 RESID 29 (L): H 7.923 7.923 8.025 -0.102 RESID 30 (L): N 119.945 119.945 118.228 1.717 RESID 30 (L): HA 4.419 4.419 4.711 -0.292 RESID 30 (L): CA 54.251 54.251 51.785 2.466 RESID 30 (L): CB 41.985 41.985 42.017 -0.032 RESID 30 (L): H 7.463 7.463 7.200 0.263 RESID 31 (P): HA 4.483 4.483 4.499 -0.016 RESID 31 (P): C 176.353 176.353 176.324 0.029 RESID 31 (P): CA 63.133 63.133 62.356 0.777 RESID 31 (P): CB 31.189 31.189 30.805 0.384 RESID 32 (A): N 123.652 123.652 128.106 -4.454 RESID 32 (A): HA 4.242 4.242 4.289 -0.047 RESID 32 (A): C 177.196 177.196 176.792 0.404 RESID 32 (A): CA 52.857 52.857 51.068 1.789 RESID 32 (A): CB 19.335 19.335 20.793 -1.458 RESID 32 (A): H 8.195 8.195 7.732 0.463 RESID 33 (D): N 118.001 118.001 119.486 -1.485 RESID 33 (D): HA 4.553 4.553 4.769 -0.216 RESID 33 (D): C 176.625 176.625 176.092 0.533 RESID 33 (D): CA 54.352 54.352 55.103 -0.751 RESID 33 (D): CB 41.214 41.214 40.808 0.406 RESID 33 (D): H 8.239 8.239 8.372 -0.133 RESID 34 (S): N 115.720 115.720 114.476 1.244 RESID 34 (S): HA 4.293 4.293 4.550 -0.257 RESID 34 (S): C 175.478 175.478 174.896 0.582 RESID 34 (S): CA 60.288 60.288 58.943 1.345 RESID 34 (S): CB 63.500 63.500 63.830 -0.330 RESID 34 (S): H 8.172 8.172 8.179 -0.007 RESID 35 (G): N 109.872 109.872 109.420 0.452 RESID 35 (G): C 175.245 175.245 175.029 0.216 RESID 35 (G): CA 46.463 46.463 44.859 1.604 RESID 35 (G): H 8.473 8.473 7.971 0.502 RESID 36 (E): N 121.668 121.668 120.327 1.341 RESID 36 (E): HA 4.185 4.185 3.897 0.288 RESID 36 (E): CA 58.361 58.361 59.628 -1.267 RESID 36 (E): CB 29.664 29.664 29.378 0.286 RESID 36 (E): H 8.240 8.240 8.753 -0.513 RESID 37 (K): N 124.380 124.380 119.021 5.359 RESID 37 (K): HA 3.934 3.934 3.964 -0.030 RESID 37 (K): CA 58.205 58.205 58.987 -0.782 RESID 37 (K): CB 31.843 31.843 31.771 0.072 RESID 37 (K): H 8.433 8.433 8.334 0.099 RESID 38 (I): N 116.747 116.747 119.606 -2.859 RESID 38 (I): HA 3.696 3.696 3.658 0.038 RESID 38 (I): CA 64.800 64.800 64.461 0.339 RESID 38 (I): CB 37.774 37.774 37.673 0.101 RESID 38 (I): H 8.249 8.249 7.497 0.752 RESID 39 (S): N 115.805 115.805 115.882 -0.077 RESID 39 (S): HA 4.027 4.027 4.124 -0.097 RESID 39 (S): C 176.123 176.123 177.064 -0.941 RESID 39 (S): CA 63.514 63.514 61.971 1.543 RESID 39 (S): H 8.136 8.136 7.949 0.187 RESID 40 (L): N 121.327 121.327 119.566 1.761 RESID 40 (L): HA 3.966 3.966 4.193 -0.227 RESID 40 (L): C 178.392 178.392 178.838 -0.446 RESID 40 (L): CA 58.256 58.256 56.960 1.296 RESID 40 (L): CB 41.909 41.909 41.289 0.620 RESID 40 (L): H 8.228 8.228 7.848 0.380 RESID 41 (G): N 107.044 107.044 108.600 -1.556 RESID 41 (G): CA 48.005 48.005 47.216 0.789 RESID 41 (G): H 8.482 8.482 7.566 0.916 RESID 42 (I): HA 3.661 3.661 3.789 -0.128 RESID 42 (I): CA 65.217 65.217 64.506 0.711 RESID 43 (T): N 117.322 117.322 117.714 -0.392 RESID 43 (T): HA 3.625 3.625 3.955 -0.330 RESID 43 (T): C 175.995 175.995 176.468 -0.473 RESID 43 (T): CA 68.666 68.666 68.189 0.477 RESID 43 (T): H 8.011 8.011 7.536 0.475 RESID 44 (V): N 123.833 123.833 119.763 4.070 RESID 44 (V): HA 3.569 3.569 3.851 -0.282 RESID 44 (V): C 178.191 178.191 177.352 0.839 RESID 44 (V): CA 67.248 67.248 66.047 1.201 RESID 44 (V): CB 31.576 31.576 31.352 0.224 RESID 44 (V): H 8.278 8.278 7.918 0.360 RESID 45 (L): N 118.865 118.865 120.951 -2.086 RESID 45 (L): HA 4.048 4.048 4.119 -0.071 RESID 45 (L): C 180.075 180.075 178.383 1.692 RESID 45 (L): CA 58.717 58.717 58.128 0.589 RESID 45 (L): CB 41.974 41.974 41.883 0.090 RESID 45 (L): H 8.038 8.038 7.488 0.550 RESID 46 (L): N 120.099 120.099 118.636 1.463 RESID 46 (L): HA 3.982 3.982 4.131 -0.149 RESID 46 (L): C 178.433 178.433 178.599 -0.166 RESID 46 (L): CA 58.396 58.396 57.676 0.720 RESID 46 (L): CB 41.968 41.968 41.811 0.157 RESID 46 (L): H 8.887 8.887 8.434 0.453 RESID 47 (S): N 115.346 115.346 115.627 -0.281 RESID 47 (S): HA 4.046 4.046 4.263 -0.217 RESID 47 (S): CA 63.653 63.653 62.254 1.399 RESID 47 (S): CB 63.274 63.274 63.220 0.054 RESID 47 (S): H 8.128 8.128 7.954 0.174 RESID 48 (L): HA 3.956 3.956 4.499 -0.543 RESID 48 (L): C 178.008 178.008 178.192 -0.184 RESID 48 (L): CA 58.397 58.397 58.285 0.112 RESID 48 (L): CB 41.888 41.888 42.360 -0.472 RESID 49 (T): N 115.799 115.799 114.807 0.992 RESID 49 (T): HA 3.725 3.725 4.066 -0.341 RESID 49 (T): C 175.952 175.952 176.790 -0.838 RESID 49 (T): CA 68.782 68.782 66.682 2.100 RESID 49 (T): H 8.267 8.267 7.814 0.453 RESID 50 (V): N 118.667 118.667 120.439 -1.772 RESID 50 (V): HA 3.511 3.511 3.748 -0.237 RESID 50 (V): C 177.285 177.285 177.343 -0.058 RESID 50 (V): CA 67.360 67.360 66.343 1.017 RESID 50 (V): CB 31.662 31.662 31.395 0.267 RESID 50 (V): H 8.178 8.178 7.549 0.629 RESID 51 (F): N 118.529 118.529 119.823 -1.294 RESID 51 (F): HA 4.150 4.150 4.111 0.039 RESID 51 (F): C 177.051 177.051 177.653 -0.602 RESID 51 (F): CA 61.907 61.907 61.809 0.098 RESID 51 (F): H 8.255 8.255 7.712 0.543 RESID 52 (M): N 116.331 116.331 120.081 -3.750 RESID 52 (M): HA 4.128 4.128 3.969 0.159 RESID 52 (M): C 178.115 178.115 177.873 0.242 RESID 52 (M): CA 58.882 58.882 59.055 -0.173 RESID 52 (M): CB 31.930 31.930 32.654 -0.724 RESID 52 (M): H 8.408 8.408 8.988 -0.580 RESID 53 (L): N 119.984 119.984 119.950 0.034 RESID 53 (L): HA 3.975 3.975 4.030 -0.055 RESID 53 (L): C 178.244 178.244 179.449 -1.205 RESID 53 (L): CA 58.144 58.144 58.363 -0.219 RESID 53 (L): CB 42.116 42.116 41.421 0.695 RESID 53 (L): H 8.099 8.099 7.727 0.372 RESID 54 (L): N 118.145 118.145 120.634 -2.489 RESID 54 (L): HA 3.978 3.978 4.137 -0.159 RESID 54 (L): C 178.026 178.026 178.896 -0.870 RESID 54 (L): CA 58.259 58.259 58.210 0.049 RESID 54 (L): CB 42.116 42.116 42.010 0.106 RESID 54 (L): H 8.040 8.040 7.606 0.434 RESID 55 (V): N 117.236 117.236 115.526 1.710 RESID 55 (V): HA 3.422 3.422 3.821 -0.399 RESID 55 (V): C 177.370 177.370 177.707 -0.337 RESID 55 (V): CA 66.793 66.793 65.158 1.635 RESID 55 (V): CB 31.930 31.930 30.297 1.633 RESID 55 (V): H 8.061 8.061 7.787 0.274 RESID 56 (A): N 119.488 119.488 121.988 -2.500 RESID 56 (A): HA 3.953 3.953 4.187 -0.234 RESID 56 (A): C 178.769 178.769 178.863 -0.094 RESID 56 (A): CA 54.712 54.712 54.243 0.469 RESID 56 (A): CB 18.659 18.659 18.694 -0.035 RESID 56 (A): H 7.961 7.961 8.275 -0.315 RESID 57 (E): N 113.390 113.390 119.809 -6.419 RESID 57 (E): HA 4.263 4.263 4.118 0.145 RESID 57 (E): C 177.300 177.300 178.531 -1.231 RESID 57 (E): CA 57.203 57.203 58.864 -1.661 RESID 57 (E): CB 29.578 29.578 29.794 -0.216 RESID 57 (E): H 7.618 7.618 7.729 -0.111 RESID 58 (I): N 113.877 113.877 113.275 0.602 RESID 58 (I): HA 4.176 4.176 4.008 0.168 RESID 58 (I): C 175.556 175.556 176.153 -0.597 RESID 58 (I): CA 61.911 61.911 63.018 -1.107 RESID 58 (I): CB 38.515 38.515 38.758 -0.243 RESID 58 (I): H 7.676 7.676 7.473 0.203 RESID 59 (M): N 120.029 120.029 118.980 1.049 RESID 59 (M): HA 4.567 4.567 4.969 -0.402 RESID 59 (M): CA 54.317 54.317 53.041 1.276 RESID 59 (M): CB 33.005 33.005 34.315 -1.310 RESID 59 (M): H 7.640 7.640 7.336 0.304 RESID 60 (P): HA 4.465 4.465 4.731 -0.266 RESID 60 (P): C 176.874 176.874 176.611 0.263 RESID 60 (P): CA 63.525 63.525 62.380 1.145 RESID 60 (P): CB 31.232 31.232 32.469 -1.237 RESID 61 (S): N 115.199 115.199 115.740 -0.541 RESID 61 (S): HA 4.476 4.476 4.774 -0.298 RESID 61 (S): C 174.979 174.979 174.207 0.772 RESID 61 (S): CA 58.527 58.527 57.892 0.635 RESID 61 (S): CB 63.554 63.554 62.788 0.766 RESID 61 (S): H 8.313 8.313 8.601 -0.288 RESID 62 (T): N 114.342 114.342 114.690 -0.348 RESID 62 (T): HA 4.407 4.407 4.522 -0.115 RESID 62 (T): C 174.765 174.765 174.698 0.067 RESID 62 (T): CA 61.995 61.995 62.480 -0.485 RESID 62 (T): H 8.023 8.023 8.210 -0.187 RESID 63 (S): N 116.548 116.548 116.271 0.277 RESID 63 (S): HA 4.404 4.404 4.585 -0.181 RESID 63 (S): C 174.351 174.351 172.717 1.634 RESID 63 (S): CA 58.748 58.748 58.264 0.484 RESID 63 (S): CB 63.992 63.992 64.029 -0.037 RESID 63 (S): H 8.190 8.190 7.652 0.538 RESID 64 (D): N 121.604 121.604 122.628 -1.024 RESID 64 (D): HA 4.504 4.504 4.490 0.014 RESID 64 (D): C 176.016 176.016 174.107 1.909 RESID 64 (D): CA 54.587 54.587 55.747 -1.160 RESID 64 (D): CB 41.293 41.293 40.241 1.052 RESID 64 (D): H 8.166 8.166 8.841 -0.675 RESID 65 (S): N 114.720 114.720 116.532 -1.812 RESID 65 (S): HA 4.429 4.429 4.586 -0.157 RESID 65 (S): C 174.398 174.398 172.763 1.635 RESID 65 (S): CA 58.612 58.612 57.565 1.047 RESID 65 (S): CB 63.992 63.992 64.254 -0.262 RESID 65 (S): H 8.022 8.022 8.046 -0.024 RESID 66 (S): N 117.939 117.939 117.751 0.188 RESID 66 (S): HA 4.684 4.684 4.864 -0.180 RESID 66 (S): CA 57.401 57.401 56.057 1.344 RESID 66 (S): CB 64.027 64.027 63.786 0.241 RESID 66 (S): H 8.149 8.149 8.630 -0.481 RESID 67 (P): HA 4.373 4.373 4.734 -0.361 RESID 67 (P): C 177.094 177.094 175.969 1.125 RESID 67 (P): CA 63.920 63.920 63.123 0.797 RESID 67 (P): CB 31.275 31.275 31.890 -0.615 RESID 68 (S): N 115.315 115.315 119.266 -3.951 RESID 68 (S): HA 4.437 4.437 4.516 -0.079 RESID 68 (S): C 175.206 175.206 175.574 -0.368 RESID 68 (S): CA 58.830 58.830 58.593 0.237 RESID 68 (S): CB 63.768 63.768 64.079 -0.311 RESID 68 (S): H 8.083 8.083 8.402 -0.319 RESID 69 (I): N 122.021 122.021 124.245 -2.224 RESID 69 (I): HA 3.947 3.947 4.053 -0.106 RESID 69 (I): C 177.493 177.493 176.499 0.994 RESID 69 (I): CA 64.525 64.525 63.726 0.799 RESID 69 (I): CB 37.602 37.602 38.261 -0.659 RESID 69 (I): H 8.452 8.452 8.711 -0.259 RESID 70 (A): N 122.217 122.217 123.253 -1.036 RESID 70 (A): HA 3.964 3.964 4.102 -0.138 RESID 70 (A): C 179.564 179.564 179.840 -0.276 RESID 70 (A): CA 55.603 55.603 55.339 0.264 RESID 70 (A): CB 18.255 18.255 17.700 0.555 RESID 70 (A): H 8.286 8.286 8.629 -0.343 RESID 71 (Q): N 116.578 116.578 116.938 -0.360 RESID 71 (Q): HA 3.954 3.954 4.133 -0.179 RESID 71 (Q): CA 59.229 59.229 59.091 0.138 RESID 71 (Q): CB 28.648 28.648 28.580 0.068 RESID 71 (Q): H 7.934 7.934 8.638 -0.704 RESID 72 (Y): N 120.219 120.219 121.090 -0.871 RESID 72 (Y): HA 4.191 4.191 4.183 0.008 RESID 72 (Y): C 179.414 179.414 178.243 1.171 RESID 72 (Y): CA 61.653 61.653 62.169 -0.516 RESID 72 (Y): CB 38.376 38.376 38.497 -0.121 RESID 72 (Y): H 8.240 8.240 7.949 0.291 RESID 73 (F): N 118.274 118.274 119.485 -1.211 RESID 73 (F): HA 4.168 4.168 4.178 -0.010 RESID 73 (F): C 177.647 177.647 177.525 0.122 RESID 73 (F): CA 61.315 61.315 61.554 -0.240 RESID 73 (F): CB 38.365 38.365 39.372 -1.007 RESID 73 (F): H 8.366 8.366 8.731 -0.365 RESID 74 (A): N 121.474 121.474 120.427 1.047 RESID 74 (A): HA 3.861 3.861 4.007 -0.146 RESID 74 (A): C 179.197 179.197 179.572 -0.375 RESID 74 (A): CA 55.902 55.902 55.296 0.606 RESID 74 (A): CB 18.689 18.689 18.015 0.674 RESID 74 (A): H 8.576 8.576 8.110 0.466 RESID 75 (S): N 111.824 111.824 111.907 -0.083 RESID 75 (S): HA 4.009 4.009 4.179 -0.170 RESID 75 (S): CA 63.448 63.448 61.083 2.365 RESID 75 (S): H 8.232 8.232 8.071 0.161 RESID 76 (T): N 115.733 115.733 118.314 -2.581 RESID 76 (T): HA 3.444 3.444 4.132 -0.688 RESID 76 (T): C 176.476 176.476 176.361 0.115 RESID 76 (T): CA 67.971 67.971 65.879 2.092 RESID 76 (T): H 8.184 8.184 7.519 0.665 RESID 77 (M): N 119.747 119.747 121.567 -1.820 RESID 77 (M): HA 4.054 4.054 4.130 -0.076 RESID 77 (M): CA 59.326 59.326 58.530 0.796 RESID 77 (M): CB 31.995 31.995 32.026 -0.031 RESID 77 (M): H 8.169 8.169 7.455 0.714 RESID 78 (I): N 119.328 119.328 120.136 -0.808 RESID 78 (I): HA 3.478 3.478 3.676 -0.198 RESID 78 (I): CA 65.845 65.845 65.375 0.470 RESID 78 (I): CB 37.387 37.387 37.696 -0.309 RESID 78 (I): H 8.203 8.203 7.474 0.729 RESID 79 (I): N 119.686 119.686 119.778 -0.092 RESID 79 (I): HA 3.686 3.686 3.786 -0.100 RESID 79 (I): C 178.115 178.115 177.847 0.268 RESID 79 (I): CA 66.007 66.007 64.680 1.327 RESID 79 (I): CB 37.386 37.386 38.215 -0.829 RESID 79 (I): H 8.162 8.162 7.322 0.840 RESID 80 (V): N 118.126 118.126 120.014 -1.888 RESID 80 (V): HA 3.675 3.675 3.660 0.015 RESID 80 (V): CA 67.149 67.149 65.468 1.681 RESID 80 (V): CB 31.511 31.511 30.769 0.742 RESID 80 (V): H 8.425 8.425 8.453 -0.028 RESID 81 (G): N 107.212 107.212 108.046 -0.834 RESID 81 (G): C 174.948 174.948 176.369 -1.421 RESID 81 (G): CA 48.004 48.004 47.377 0.627 RESID 81 (G): H 8.672 8.672 8.447 0.225 RESID 82 (L): N 120.130 120.130 120.457 -0.327 RESID 82 (L): HA 4.027 4.027 4.108 -0.081 RESID 82 (L): C 178.413 178.413 179.062 -0.649 RESID 82 (L): CA 58.221 58.221 57.363 0.858 RESID 82 (L): CB 42.275 42.275 40.899 1.376 RESID 82 (L): H 8.692 8.692 7.643 1.049 RESID 83 (S): N 115.749 115.749 114.288 1.461 RESID 83 (S): HA 4.034 4.034 4.258 -0.224 RESID 83 (S): CA 63.693 63.693 60.967 2.726 RESID 83 (S): H 8.132 8.132 7.578 0.554 RESID 84 (V): N 121.493 121.493 122.331 -0.838 RESID 84 (V): HA 3.558 3.558 3.799 -0.241 RESID 84 (V): CA 67.677 67.677 66.058 1.619 RESID 84 (V): H 8.689 8.689 7.813 0.876 RESID 85 (V): N 116.720 116.720 116.234 0.486 RESID 85 (V): HA 3.441 3.441 3.803 -0.362 RESID 85 (V): C 177.476 177.476 177.531 -0.055 RESID 85 (V): CA 67.544 67.544 66.242 1.302 RESID 85 (V): CB 31.383 31.383 31.484 -0.101 RESID 85 (V): H 8.454 8.454 7.412 1.042 RESID 86 (V): N 118.694 118.694 119.564 -0.870 RESID 86 (V): HA 3.358 3.358 3.743 -0.385 RESID 86 (V): C 177.915 177.915 177.688 0.227 RESID 86 (V): CA 67.618 67.618 65.890 1.728 RESID 86 (V): CB 31.823 31.823 31.489 0.334 RESID 86 (V): H 7.899 7.899 7.549 0.350 RESID 87 (T): N 115.939 115.939 114.892 1.047 RESID 87 (T): HA 3.614 3.614 4.205 -0.591 RESID 87 (T): C 175.144 175.144 176.701 -1.557 RESID 87 (T): CA 68.841 68.841 66.046 2.795 RESID 87 (T): H 7.771 7.771 7.817 -0.046 RESID 88 (V): N 119.727 119.727 120.477 -0.750 RESID 88 (V): HA 3.510 3.510 3.813 -0.303 RESID 88 (V): C 177.125 177.125 177.787 -0.662 RESID 88 (V): CA 67.571 67.571 65.569 2.002 RESID 88 (V): CB 31.587 31.587 30.367 1.220 RESID 88 (V): H 8.106 8.106 7.899 0.207 RESID 89 (I): N 119.106 119.106 120.774 -1.668 RESID 89 (I): HA 3.971 3.971 3.960 0.011 RESID 89 (I): C 177.874 177.874 178.149 -0.275 RESID 89 (I): CA 64.454 64.454 63.800 0.655 RESID 89 (I): CB 37.881 37.881 36.846 1.036 RESID 89 (I): H 8.406 8.406 7.434 0.972 RESID 90 (V): N 118.919 118.919 119.653 -0.734 RESID 90 (V): HA 3.825 3.825 3.612 0.213 RESID 90 (V): CA 64.469 64.469 66.003 -1.534 RESID 90 (V): H 8.144 8.144 7.571 0.573 RESID 91 (L): N 120.214 120.214 121.318 -1.104 RESID 91 (L): HA 4.276 4.276 4.159 0.117 RESID 91 (L): CA 56.450 56.450 57.824 -1.374 RESID 91 (L): CB 42.156 42.156 41.816 0.340 RESID 91 (L): H 8.103 8.103 8.257 -0.154 RESID 92 (Q): HA 4.218 4.218 3.890 0.328 RESID 92 (Q): C 175.901 175.901 178.042 -2.141 RESID 92 (Q): CA 57.581 57.581 58.315 -0.733 RESID 92 (Q): CB 29.610 29.610 29.187 0.423 RESID 93 (Y): N 119.718 119.718 116.883 2.835 RESID 93 (Y): HA 4.349 4.349 4.182 0.167 RESID 93 (Y): C 176.629 176.629 177.456 -0.827 RESID 93 (Y): CA 59.972 59.972 61.401 -1.429 RESID 93 (Y): CB 39.004 39.004 38.862 0.142 RESID 93 (Y): H 8.100 8.100 8.085 0.015 RESID 94 (H): N 122.371 122.371 117.754 4.617 RESID 94 (H): HA 4.572 4.572 4.675 -0.103 RESID 94 (H): CA 56.222 56.222 55.414 0.808 RESID 94 (H): CB 29.778 29.778 27.452 2.326 RESID 94 (H): H 8.060 8.060 7.645 0.415 RESID 95 (H): N 121.349 121.349 122.979 -1.630 RESID 95 (H): HA 4.550 4.550 4.536 0.014 RESID 95 (H): CA 56.096 56.096 57.336 -1.240 RESID 95 (H): CB 29.769 29.769 29.587 0.181 RESID 95 (H): H 8.232 8.232 8.210 0.022 RESID 96 (H): HA 4.558 4.558 4.594 -0.036 RESID 96 (H): C 173.576 173.576 173.754 -0.178 RESID 96 (H): CA 55.461 55.461 56.171 -0.710 RESID 96 (H): CB 29.778 29.778 31.634 -1.856 RESID 97 (D): N 123.696 123.696 121.647 2.049 RESID 97 (D): HA 4.826 4.826 4.423 0.403 RESID 97 (D): CA 52.867 52.867 54.284 -1.417 RESID 97 (D): CB 41.132 41.132 40.155 0.977 RESID 97 (D): H 8.285 8.285 8.293 -0.008 RESID 98 (P): HA 4.370 4.370 4.417 -0.047 RESID 98 (P): C 176.796 176.796 175.831 0.965 RESID 98 (P): CA 64.012 64.012 63.302 0.710 RESID 98 (P): CB 31.823 31.823 31.157 0.666 RESID 99 (D): N 119.137 119.137 123.405 -4.268 RESID 99 (D): HA 4.601 4.601 4.847 -0.246 RESID 99 (D): C 176.763 176.763 175.221 1.542 RESID 99 (D): CA 54.341 54.341 52.770 1.571 RESID 99 (D): CB 41.050 41.050 44.944 -3.894 RESID 99 (D): H 8.259 8.259 8.064 0.195 RESID 100 (G): N 108.744 108.744 105.018 3.726 RESID 100 (G): C 175.056 175.056 174.874 0.182 RESID 100 (G): CA 45.867 45.867 44.590 1.277 RESID 100 (G): H 8.155 8.155 8.312 -0.157 RESID 101 (G): N 108.800 108.800 109.606 -0.806 RESID 101 (G): C 174.526 174.526 174.350 0.176 RESID 101 (G): CA 45.784 45.784 45.866 -0.082 RESID 101 (G): H 8.317 8.317 8.389 -0.072 RESID 102 (E): N 120.334 120.334 124.876 -4.542 RESID 102 (E): HA 4.295 4.295 4.605 -0.310 RESID 102 (E): C 177.160 177.160 175.409 1.751 RESID 102 (E): CA 56.936 56.936 54.902 2.034 RESID 102 (E): CB 30.003 30.003 31.021 -1.018 RESID 102 (E): H 8.355 8.355 8.057 0.298 RESID 103 (G): N 109.395 109.395 111.646 -2.251 RESID 103 (G): C 174.905 174.905 173.609 1.296 RESID 103 (G): CA 45.673 45.673 45.442 0.231 RESID 103 (G): H 8.446 8.446 8.613 -0.167 RESID 104 (G): N 108.542 108.542 108.634 -0.092 RESID 104 (G): C 174.905 174.905 172.966 1.939 RESID 104 (G): CA 45.641 45.641 45.995 -0.354 RESID 104 (G): H 8.235 8.235 7.716 0.519 RESID 105 (G): N 108.542 108.542 108.490 0.052 RESID 105 (G): C 174.526 174.526 172.860 1.666 RESID 105 (G): CA 45.653 45.653 45.491 0.162 RESID 105 (G): H 8.235 8.235 8.170 0.065 RESID 106 (E): N 120.310 120.310 121.864 -1.554 RESID 106 (E): HA 4.251 4.251 4.595 -0.344 RESID 106 (E): C 177.363 177.363 176.612 0.751 RESID 106 (E): CA 57.441 57.441 55.445 1.996 RESID 106 (E): CB 29.610 29.610 32.052 -2.442 RESID 106 (E): H 8.380 8.380 8.535 -0.155 RESID 107 (G): N 108.339 108.339 113.218 -4.879 RESID 107 (G): C 175.755 175.755 175.658 0.097 RESID 107 (G): CA 46.427 46.427 46.861 -0.435 RESID 107 (G): H 8.317 8.317 9.011 -0.694 RESID 108 (I): N 120.595 120.595 120.697 -0.102 RESID 108 (I): HA 3.949 3.949 3.758 0.191 RESID 108 (I): C 176.816 176.816 177.551 -0.735 RESID 108 (I): CA 65.522 65.522 64.541 0.981 RESID 108 (I): CB 37.484 37.484 37.785 -0.300 RESID 108 (I): H 8.099 8.099 7.683 0.416 RESID 109 (D): N 121.592 121.592 119.323 2.269 RESID 109 (D): HA 4.317 4.317 4.237 0.080 RESID 109 (D): C 176.972 176.972 178.281 -1.309 RESID 109 (D): CA 57.157 57.157 58.033 -0.876 RESID 109 (D): CB 39.868 39.868 40.040 -0.172 RESID 109 (D): H 8.234 8.234 8.337 -0.103 RESID 110 (R): N 118.062 118.062 118.929 -0.867 RESID 110 (R): HA 4.014 4.014 4.061 -0.047 RESID 110 (R): C 176.625 176.625 178.647 -2.022 RESID 110 (R): CA 59.739 59.739 58.974 0.765 RESID 110 (R): CB 30.115 30.115 30.185 -0.070 RESID 110 (R): H 7.788 7.788 7.804 -0.016 RESID 111 (L): N 120.157 120.157 120.831 -0.674 RESID 111 (L): HA 3.941 3.941 4.052 -0.111 RESID 111 (L): CA 58.442 58.442 57.722 0.720 RESID 111 (L): CB 41.974 41.974 42.030 -0.056 RESID 111 (L): H 7.966 7.966 7.573 0.393 RESID 112 (C): N 116.886 116.886 117.888 -1.002 RESID 112 (C): HA 4.047 4.047 4.007 0.040 RESID 112 (C): C 177.817 177.817 177.104 0.713 RESID 112 (C): CA 64.614 64.614 64.139 0.475 RESID 112 (C): CB 27.053 27.053 27.154 -0.101 RESID 112 (C): H 8.405 8.405 7.397 1.008 RESID 113 (L): N 119.564 119.564 120.206 -0.642 RESID 113 (L): HA 4.059 4.059 3.774 0.285 RESID 113 (L): C 179.889 179.889 179.169 0.720 RESID 113 (L): CA 58.510 58.510 57.874 0.635 RESID 113 (L): CB 41.909 41.909 41.675 0.234 RESID 113 (L): H 8.165 8.165 8.268 -0.103 RESID 114 (M): N 120.780 120.780 118.586 2.194 RESID 114 (M): HA 4.058 4.058 4.131 -0.073 RESID 114 (M): C 178.998 178.998 177.547 1.451 RESID 114 (M): CA 59.512 59.512 58.897 0.615 RESID 114 (M): CB 31.952 31.952 32.200 -0.248 RESID 114 (M): H 8.487 8.487 7.707 0.780 RESID 115 (A): N 121.292 121.292 121.468 -0.176 RESID 115 (A): HA 3.991 3.991 4.027 -0.036 RESID 115 (A): C 177.967 177.967 179.890 -1.923 RESID 115 (A): CA 55.595 55.595 54.720 0.875 RESID 115 (A): CB 18.239 18.239 17.617 0.622 RESID 115 (A): H 8.650 8.650 7.466 1.184 RESID 116 (F): N 116.448 116.448 117.654 -1.206 RESID 116 (F): HA 4.160 4.160 4.110 0.050 RESID 116 (F): C 178.156 178.156 176.819 1.337 RESID 116 (F): CA 61.427 61.427 60.329 1.098 RESID 116 (F): CB 38.386 38.386 39.236 -0.850 RESID 116 (F): H 8.643 8.643 7.696 0.947 RESID 117 (S): N 117.735 117.735 116.385 1.350 RESID 117 (S): HA 4.106 4.106 4.073 0.033 RESID 117 (S): C 176.592 176.592 176.566 0.026 RESID 117 (S): CA 63.216 63.216 61.733 1.483 RESID 117 (S): H 7.820 7.820 7.554 0.266 RESID 118 (V): N 123.351 123.351 121.469 1.882 RESID 118 (V): HA 3.589 3.589 3.731 -0.142 RESID 118 (V): C 178.998 178.998 177.115 1.883 RESID 118 (V): CA 67.572 67.572 65.702 1.870 RESID 118 (V): CB 31.791 31.791 31.797 -0.006 RESID 118 (V): H 8.564 8.564 7.505 1.060 RESID 119 (F): N 121.439 121.439 118.070 3.369 RESID 119 (F): HA 4.031 4.031 4.169 -0.138 RESID 119 (F): CA 61.672 61.672 61.162 0.510 RESID 119 (F): CB 38.397 38.397 38.094 0.303 RESID 119 (F): H 8.683 8.683 7.890 0.793 RESID 120 (T): HA 3.727 3.727 3.935 -0.208 RESID 120 (T): C 176.743 176.743 176.097 0.646 RESID 120 (T): CA 68.301 68.301 66.221 2.080 RESID 121 (I): N 118.724 118.724 122.008 -3.284 RESID 121 (I): HA 3.587 3.587 3.612 -0.025 RESID 121 (I): C 176.625 176.625 177.990 -1.365 RESID 121 (I): CA 65.501 65.501 65.580 -0.079 RESID 121 (I): CB 37.452 37.452 37.717 -0.265 RESID 121 (I): H 8.021 8.021 7.373 0.648 RESID 122 (I): N 119.435 119.435 118.006 1.429 RESID 122 (I): HA 3.620 3.620 3.745 -0.125 RESID 122 (I): C 177.540 177.540 178.044 -0.504 RESID 122 (I): CA 65.522 65.522 62.997 2.525 RESID 122 (I): CB 37.441 37.441 36.115 1.326 RESID 122 (I): H 7.894 7.894 8.206 -0.312 RESID 123 (C): N 116.809 116.809 119.736 -2.927 RESID 123 (C): HA 3.885 3.885 3.623 0.262 RESID 123 (C): C 177.425 177.425 176.557 0.868 RESID 123 (C): CA 64.121 64.121 64.369 -0.248 RESID 123 (C): CB 26.940 26.940 26.593 0.347 RESID 123 (C): H 8.206 8.206 7.544 0.662 RESID 124 (T): N 115.712 115.712 115.162 0.550 RESID 124 (T): HA 3.710 3.710 3.884 -0.174 RESID 124 (T): CA 68.236 68.236 66.409 1.827 RESID 124 (T): H 7.901 7.901 7.859 0.042 RESID 125 (I): N 118.755 118.755 119.864 -1.109 RESID 125 (I): HA 3.717 3.717 3.896 -0.179 RESID 125 (I): CA 65.759 65.759 63.853 1.906 RESID 125 (I): CB 37.623 37.623 37.746 -0.123 RESID 125 (I): H 7.939 7.939 7.359 0.580 RESID 126 (G): N 105.948 105.948 108.871 -2.923 RESID 126 (G): C 175.794 175.794 175.834 -0.040 RESID 126 (G): CA 46.427 46.427 47.173 -0.746 RESID 126 (G): H 8.383 8.383 7.906 0.477 RESID 127 (I): N 120.859 120.859 117.300 3.559 RESID 127 (I): HA 3.959 3.959 4.218 -0.259 RESID 127 (I): C 177.090 177.090 177.010 0.080 RESID 127 (I): CA 63.120 63.120 62.581 0.539 RESID 127 (I): CB 37.742 37.742 38.164 -0.422 RESID 127 (I): H 8.095 8.095 7.388 0.708 RESID 128 (L): N 122.601 122.601 122.873 -0.272 RESID 128 (L): HA 4.118 4.118 4.047 0.071 RESID 128 (L): C 178.269 178.269 178.802 -0.533 RESID 128 (L): CA 57.521 57.521 58.149 -0.628 RESID 128 (L): CB 42.130 42.130 41.929 0.201 RESID 128 (L): H 8.373 8.373 7.381 0.992 RESID 129 (M): N 116.856 116.856 116.144 0.712 RESID 129 (M): HA 4.117 4.117 4.277 -0.160 RESID 129 (M): C 176.393 176.393 178.198 -1.805 RESID 129 (M): CA 57.183 57.183 57.252 -0.070 RESID 129 (M): H 7.992 7.992 7.757 0.235 RESID 130 (S): N 112.314 112.314 114.493 -2.179 RESID 130 (S): HA 4.407 4.407 4.347 0.060 RESID 130 (S): C 173.598 173.598 173.925 -0.327 RESID 130 (S): CA 59.453 59.453 60.413 -0.960 RESID 130 (S): CB 63.992 63.992 63.673 0.319 RESID 130 (S): H 7.511 7.511 7.508 0.003 RESID 131 (A): N 124.666 124.666 121.269 3.397 RESID 131 (A): HA 4.471 4.471 4.606 -0.135 RESID 131 (A): CA 51.231 51.231 50.634 0.597 RESID 131 (A): CB 18.419 18.419 19.590 -1.171 RESID 131 (A): H 7.704 7.704 7.287 0.417 RESID 132 (P): HA 4.401 4.401 4.489 -0.088 RESID 132 (P): C 176.530 176.530 175.848 0.682 RESID 132 (P): CA 64.164 64.164 62.882 1.282 RESID 132 (P): CB 31.192 31.192 31.588 -0.396 RESID 133 (N): N 114.774 114.774 122.302 -7.528 RESID 133 (N): HA 4.534 4.534 5.007 -0.473 RESID 133 (N): C 175.456 175.456 174.790 0.666 RESID 133 (N): CA 54.058 54.058 52.856 1.202 RESID 133 (N): CB 38.435 38.435 40.436 -2.001 RESID 133 (N): H 8.180 8.180 8.578 -0.398 RESID 134 (F): N 118.679 118.679 124.912 -6.233 RESID 134 (F): HA 4.538 4.538 4.427 0.111 RESID 134 (F): C 175.080 175.080 175.187 -0.107 RESID 134 (F): CA 58.653 58.653 60.247 -1.594 RESID 134 (F): CB 39.594 39.594 40.274 -0.680 RESID 134 (F): H 7.953 7.953 8.887 -0.934 RESID 135 (V): N 115.300 115.300 112.108 3.192 RESID 135 (V): HA 4.063 4.063 4.156 -0.093 RESID 135 (V): C 174.837 174.837 174.671 0.166 RESID 135 (V): CA 62.330 62.330 61.172 1.158 RESID 135 (V): CB 32.947 32.947 32.410 0.537 RESID 135 (V): H 7.556 7.556 7.554 0.002 RESID 136 (E): N 121.084 121.084 120.605 0.479 RESID 136 (E): HA 4.281 4.281 4.056 0.225 RESID 136 (E): C 174.971 174.971 175.406 -0.435 RESID 136 (E): CA 56.302 56.302 57.120 -0.818 RESID 136 (E): CB 29.836 29.836 29.011 0.825 RESID 136 (E): H 7.851 7.851 8.340 -0.489 N HA C CA CB H RESID 6 (E): -1.697 -0.130 -0.366 -0.680 0.568 -0.434 RESID 7 (L): -1.220 -0.146 -0.446 0.441 -0.366 -0.343 RESID 8 (Y): -0.821 -0.008 0.053 -0.572 0.268 0.112 RESID 9 (Y): -0.925 -0.028 0.053 0.289 -0.089 -0.419 RESID 10 (G): -0.352 ----- -0.369 0.403 ----- 0.576 RESID 11 (L): -1.506 0.163 -0.307 0.166 0.092 0.882 RESID 12 (N): -0.989 -0.017 -1.658 0.304 1.246 0.150 RESID 13 (L): -2.243 0.337 -0.279 0.094 0.068 0.098 RESID 14 (L): 0.923 0.291 ----- -1.365 0.306 0.542 RESID 15 (I): 3.151 -0.266 ----- -1.133 2.344 0.237 RESID 16 (P): ----- -0.256 -1.430 0.892 0.060 ----- RESID 17 (C): -4.609 -0.210 0.374 1.058 -0.125 -0.311 RESID 18 (V): 2.176 -0.399 ----- 1.693 -0.557 0.680 RESID 19 (L): -0.363 -0.112 -1.068 0.022 0.641 0.572 RESID 20 (I): -1.605 -0.129 -0.781 -0.187 -0.362 -0.378 RESID 21 (S): -0.184 -0.085 -0.526 1.485 ----- -0.115 RESID 22 (A): -1.410 -0.239 ----- 1.199 -0.065 0.311 RESID 23 (L): ----- -0.079 ----- 1.118 ----- ----- RESID 24 (A): -2.100 -0.056 -0.768 0.437 0.061 -0.061 RESID 25 (L): -3.591 -0.390 0.105 0.548 -0.131 0.543 RESID 26 (L): -6.584 0.097 -0.526 -0.020 0.179 0.622 RESID 27 (V): -1.740 -0.081 ----- 0.929 0.009 0.670 RESID 28 (F): -1.767 0.062 -0.680 -0.421 -0.396 0.533 RESID 29 (L): -0.352 0.133 0.428 -1.282 -1.004 -0.102 RESID 30 (L): 1.717 -0.292 ----- 2.466 -0.032 0.263 RESID 31 (P): ----- -0.016 0.029 0.777 0.384 ----- RESID 32 (A): -4.454 -0.047 0.404 1.789 -1.458 0.463 RESID 33 (D): -1.485 -0.216 0.533 -0.751 0.406 -0.133 RESID 34 (S): 1.244 -0.257 0.582 1.345 -0.330 -0.007 RESID 35 (G): 0.452 ----- 0.216 1.604 ----- 0.502 RESID 36 (E): 1.341 0.288 ----- -1.267 0.286 -0.513 RESID 37 (K): 5.359 -0.030 ----- -0.782 0.072 0.099 RESID 38 (I): -2.859 0.038 ----- 0.339 0.101 0.752 RESID 39 (S): -0.077 -0.097 -0.941 1.543 ----- 0.187 RESID 40 (L): 1.761 -0.227 -0.446 1.296 0.620 0.380 RESID 41 (G): -1.556 ----- ----- 0.789 ----- 0.916 RESID 42 (I): ----- -0.128 ----- 0.711 ----- ----- RESID 43 (T): -0.392 -0.330 -0.473 0.477 ----- 0.475 RESID 44 (V): 4.070 -0.282 0.839 1.201 0.224 0.360 RESID 45 (L): -2.086 -0.071 1.692 0.589 0.090 0.550 RESID 46 (L): 1.463 -0.149 -0.166 0.720 0.157 0.453 RESID 47 (S): -0.281 -0.217 ----- 1.399 0.054 0.174 RESID 48 (L): ----- -0.543 -0.184 0.112 -0.472 ----- RESID 49 (T): 0.992 -0.341 -0.838 2.100 ----- 0.453 RESID 50 (V): -1.772 -0.237 -0.058 1.017 0.267 0.629 RESID 51 (F): -1.294 0.039 -0.602 0.098 ----- 0.543 RESID 52 (M): -3.750 0.159 0.242 -0.173 -0.724 -0.580 RESID 53 (L): 0.034 -0.055 -1.205 -0.219 0.695 0.372 RESID 54 (L): -2.489 -0.159 -0.870 0.049 0.106 0.434 RESID 55 (V): 1.710 -0.399 -0.337 1.635 1.633 0.274 RESID 56 (A): -2.500 -0.234 -0.094 0.469 -0.035 -0.315 RESID 57 (E): -6.419 0.145 -1.231 -1.661 -0.216 -0.111 RESID 58 (I): 0.602 0.168 -0.597 -1.107 -0.243 0.203 RESID 59 (M): 1.049 -0.402 ----- 1.276 -1.310 0.304 RESID 60 (P): ----- -0.266 0.263 1.145 -1.237 ----- RESID 61 (S): -0.541 -0.298 0.772 0.635 0.766 -0.288 RESID 62 (T): -0.348 -0.115 0.067 -0.485 ----- -0.187 RESID 63 (S): 0.277 -0.181 1.634 0.484 -0.037 0.538 RESID 64 (D): -1.024 0.014 1.909 -1.160 1.052 -0.675 RESID 65 (S): -1.812 -0.157 1.635 1.047 -0.262 -0.024 RESID 66 (S): 0.188 -0.180 ----- 1.344 0.241 -0.481 RESID 67 (P): ----- -0.361 1.125 0.797 -0.615 ----- RESID 68 (S): -3.951 -0.079 -0.368 0.237 -0.311 -0.319 RESID 69 (I): -2.224 -0.106 0.994 0.799 -0.659 -0.259 RESID 70 (A): -1.036 -0.138 -0.276 0.264 0.555 -0.343 RESID 71 (Q): -0.360 -0.179 ----- 0.138 0.068 -0.704 RESID 72 (Y): -0.871 0.008 1.171 -0.516 -0.121 0.291 RESID 73 (F): -1.211 -0.010 0.122 -0.240 -1.007 -0.365 RESID 74 (A): 1.047 -0.146 -0.375 0.606 0.674 0.466 RESID 75 (S): -0.083 -0.170 ----- 2.365 ----- 0.161 RESID 76 (T): -2.581 -0.688 0.115 2.092 ----- 0.665 RESID 77 (M): -1.820 -0.076 ----- 0.796 -0.031 0.714 RESID 78 (I): -0.808 -0.198 ----- 0.470 -0.309 0.729 RESID 79 (I): -0.092 -0.100 0.268 1.327 -0.829 0.840 RESID 80 (V): -1.888 0.015 ----- 1.681 0.742 -0.028 RESID 81 (G): -0.834 ----- -1.421 0.627 ----- 0.225 RESID 82 (L): -0.327 -0.081 -0.649 0.858 1.376 1.049 RESID 83 (S): 1.461 -0.224 ----- 2.726 ----- 0.554 RESID 84 (V): -0.838 -0.241 ----- 1.619 ----- 0.876 RESID 85 (V): 0.486 -0.362 -0.055 1.302 -0.101 1.042 RESID 86 (V): -0.870 -0.385 0.227 1.728 0.334 0.350 RESID 87 (T): 1.047 -0.591 -1.557 2.795 ----- -0.046 RESID 88 (V): -0.750 -0.303 -0.662 2.002 1.220 0.207 RESID 89 (I): -1.668 0.011 -0.275 0.655 1.036 0.972 RESID 90 (V): -0.734 0.213 ----- -1.534 ----- 0.573 RESID 91 (L): -1.104 0.117 ----- -1.374 0.340 -0.154 RESID 92 (Q): ----- 0.328 -2.141 -0.733 0.423 ----- RESID 93 (Y): 2.835 0.167 -0.827 -1.429 0.142 0.015 RESID 94 (H): 4.617 -0.103 ----- 0.808 2.326 0.415 RESID 95 (H): -1.630 0.014 ----- -1.240 0.181 0.022 RESID 96 (H): ----- -0.036 -0.178 -0.710 -1.856 ----- RESID 97 (D): 2.049 0.403 ----- -1.417 0.977 -0.008 RESID 98 (P): ----- -0.047 0.965 0.710 0.666 ----- RESID 99 (D): -4.268 -0.246 1.542 1.571 -3.894 0.195 RESID 100 (G): 3.726 ----- 0.182 1.277 ----- -0.157 RESID 101 (G): -0.806 ----- 0.176 -0.082 ----- -0.072 RESID 102 (E): -4.542 -0.310 1.751 2.034 -1.018 0.298 RESID 103 (G): -2.251 ----- 1.296 0.231 ----- -0.167 RESID 104 (G): -0.092 ----- 1.939 -0.354 ----- 0.519 RESID 105 (G): 0.052 ----- 1.666 0.162 ----- 0.065 RESID 106 (E): -1.554 -0.344 0.751 1.996 -2.442 -0.155 RESID 107 (G): -4.879 ----- 0.097 -0.435 ----- -0.694 RESID 108 (I): -0.102 0.191 -0.735 0.981 -0.300 0.416 RESID 109 (D): 2.269 0.080 -1.309 -0.876 -0.172 -0.103 RESID 110 (R): -0.867 -0.047 -2.022 0.765 -0.070 -0.016 RESID 111 (L): -0.674 -0.111 ----- 0.720 -0.056 0.393 RESID 112 (C): -1.002 0.040 0.713 0.475 -0.101 1.008 RESID 113 (L): -0.642 0.285 0.720 0.635 0.234 -0.103 RESID 114 (M): 2.194 -0.073 1.451 0.615 -0.248 0.780 RESID 115 (A): -0.176 -0.036 -1.923 0.875 0.622 1.184 RESID 116 (F): -1.206 0.050 1.337 1.098 -0.850 0.947 RESID 117 (S): 1.350 0.033 0.026 1.483 ----- 0.266 RESID 118 (V): 1.882 -0.142 1.883 1.870 -0.006 1.060 RESID 119 (F): 3.369 -0.138 ----- 0.510 0.303 0.793 RESID 120 (T): ----- -0.208 0.646 2.080 ----- ----- RESID 121 (I): -3.284 -0.025 -1.365 -0.079 -0.265 0.648 RESID 122 (I): 1.429 -0.125 -0.504 2.525 1.326 -0.312 RESID 123 (C): -2.927 0.262 0.868 -0.248 0.347 0.662 RESID 124 (T): 0.550 -0.174 ----- 1.827 ----- 0.042 RESID 125 (I): -1.109 -0.179 ----- 1.906 -0.123 0.580 RESID 126 (G): -2.923 ----- -0.040 -0.746 ----- 0.477 RESID 127 (I): 3.559 -0.259 0.080 0.539 -0.422 0.708 RESID 128 (L): -0.272 0.071 -0.533 -0.628 0.201 0.992 RESID 129 (M): 0.712 -0.160 -1.805 -0.070 ----- 0.235 RESID 130 (S): -2.179 0.060 -0.327 -0.960 0.319 0.003 RESID 131 (A): 3.397 -0.135 ----- 0.597 -1.171 0.417 RESID 132 (P): ----- -0.088 0.682 1.282 -0.396 ----- RESID 133 (N): -7.528 -0.473 0.666 1.202 -2.001 -0.398 RESID 134 (F): -6.233 0.111 -0.107 -1.594 -0.680 -0.934 RESID 135 (V): 3.192 -0.093 0.166 1.158 0.537 0.002 RESID 136 (E): 0.479 0.225 -0.435 -0.818 0.825 -0.489 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 120 Average Difference: 0.633 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 132 Average Difference: 0.085 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 100 Average Difference: 0.017 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 132 Average Difference: -0.519 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 103 Average Difference: -0.003 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 120 Average Difference: -0.223 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.467 -1.436 RESID 5 (E): HA 4.023 4.023 3.954 0.069 RESID 5 (E): C 178.676 178.676 178.663 0.013 RESID 5 (E): CA 59.308 59.308 59.283 0.025 RESID 5 (E): CB 29.905 29.905 29.221 0.684 RESID 5 (E): H 7.978 7.978 8.400 -0.422 RESID 6 (E): N 118.528 118.528 119.462 -0.934 RESID 6 (E): HA 4.033 4.033 4.190 -0.157 RESID 6 (E): C 178.335 178.335 179.186 -0.851 RESID 6 (E): CA 59.526 59.526 59.353 0.173 RESID 6 (E): CB 29.739 29.739 29.617 0.122 RESID 6 (E): H 8.159 8.159 8.544 -0.385 RESID 7 (L): N 119.046 119.046 120.968 -1.922 RESID 7 (L): HA 4.019 4.019 4.097 -0.078 RESID 7 (L): C 178.172 178.172 179.146 -0.974 RESID 7 (L): CA 58.024 58.024 57.750 0.274 RESID 7 (L): CB 41.907 41.907 42.077 -0.170 RESID 7 (L): H 7.859 7.859 7.396 0.463 RESID 8 (Y): N 117.575 117.575 118.011 -0.436 RESID 8 (Y): HA 4.097 4.097 4.116 -0.019 RESID 8 (Y): C 177.996 177.996 178.372 -0.376 RESID 8 (Y): CA 60.965 60.965 61.742 -0.777 RESID 8 (Y): CB 38.223 38.223 37.799 0.424 RESID 8 (Y): H 7.983 7.983 8.396 -0.413 RESID 9 (Y): N 119.102 119.102 120.201 -1.099 RESID 9 (Y): HA 4.131 4.131 4.215 -0.084 RESID 9 (Y): C 178.111 178.111 177.879 0.232 RESID 9 (Y): CA 61.429 61.429 60.743 0.686 RESID 9 (Y): CB 38.322 38.322 38.474 -0.152 RESID 9 (Y): H 8.262 8.262 7.980 0.282 RESID 10 (G): N 105.758 105.758 107.470 -1.712 RESID 10 (G): C 175.281 175.281 176.163 -0.882 RESID 10 (G): CA 47.308 47.308 47.109 0.199 RESID 10 (G): H 8.395 8.395 8.002 0.393 RESID 11 (L): N 121.046 121.046 122.031 -0.985 RESID 11 (L): HA 4.029 4.029 3.850 0.179 RESID 11 (L): C 177.943 177.943 178.525 -0.582 RESID 11 (L): CA 58.259 58.259 58.440 -0.181 RESID 11 (L): CB 41.896 41.896 41.957 -0.061 RESID 11 (L): H 8.496 8.496 8.596 -0.100 RESID 12 (N): N 115.257 115.257 116.123 -0.866 RESID 12 (N): HA 4.351 4.351 4.440 -0.089 RESID 12 (N): C 175.617 175.617 176.877 -1.260 RESID 12 (N): CA 56.044 56.044 55.950 0.094 RESID 12 (N): CB 39.643 39.643 38.624 1.019 RESID 12 (N): H 7.867 7.867 7.775 0.092 RESID 13 (L): N 115.485 115.485 118.234 -2.749 RESID 13 (L): HA 4.381 4.381 4.432 -0.051 RESID 13 (L): C 177.603 177.603 178.040 -0.437 RESID 13 (L): CA 56.297 56.297 56.524 -0.227 RESID 13 (L): CB 42.221 42.221 42.603 -0.383 RESID 13 (L): H 7.405 7.405 7.420 -0.015 RESID 14 (L): N 121.588 121.588 120.602 0.986 RESID 14 (L): HA 4.229 4.229 4.033 0.196 RESID 14 (L): CA 56.314 56.314 57.475 -1.161 RESID 14 (L): CB 42.156 42.156 41.768 0.388 RESID 14 (L): H 8.152 8.152 7.787 0.365 RESID 15 (I): N 124.062 124.062 121.160 2.902 RESID 15 (I): HA 3.505 3.505 3.798 -0.293 RESID 15 (I): CA 65.938 65.938 67.055 -1.117 RESID 15 (I): CB 37.441 37.441 35.059 2.382 RESID 15 (I): H 8.053 8.053 7.845 0.208 RESID 16 (P): HA 4.110 4.110 4.254 -0.144 RESID 16 (P): C 177.481 177.481 178.982 -1.501 RESID 16 (P): CA 66.636 66.636 65.761 0.875 RESID 16 (P): CB 31.007 31.007 30.973 0.034 RESID 17 (C): N 113.246 113.246 117.394 -4.148 RESID 17 (C): HA 3.931 3.931 3.943 -0.012 RESID 17 (C): C 177.471 177.471 176.903 0.568 RESID 17 (C): CA 64.467 64.467 64.354 0.113 RESID 17 (C): CB 26.898 26.898 27.601 -0.702 RESID 17 (C): H 7.212 7.212 7.518 -0.306 RESID 18 (V): N 121.584 121.584 119.706 1.878 RESID 18 (V): HA 3.549 3.549 3.643 -0.094 RESID 18 (V): CA 66.975 66.975 66.004 0.971 RESID 18 (V): CB 31.769 31.769 31.833 -0.064 RESID 18 (V): H 8.430 8.430 8.001 0.429 RESID 19 (L): N 121.697 121.697 122.004 -0.307 RESID 19 (L): HA 3.958 3.958 3.985 -0.027 RESID 19 (L): C 178.109 178.109 178.555 -0.446 RESID 19 (L): CA 58.271 58.271 58.264 0.007 RESID 19 (L): CB 41.971 41.971 41.975 -0.004 RESID 19 (L): H 8.236 8.236 7.489 0.747 RESID 20 (I): N 116.592 116.592 118.800 -2.208 RESID 20 (I): HA 3.617 3.617 3.542 0.075 RESID 20 (I): C 176.990 176.990 178.137 -1.147 RESID 20 (I): CA 65.162 65.162 65.543 -0.381 RESID 20 (I): CB 37.441 37.441 37.434 0.007 RESID 20 (I): H 8.316 8.316 8.612 -0.296 RESID 21 (S): N 115.835 115.835 116.073 -0.238 RESID 21 (S): HA 4.054 4.054 4.067 -0.013 RESID 21 (S): C 176.114 176.114 176.082 0.032 RESID 21 (S): CA 63.600 63.600 62.303 1.297 RESID 21 (S): H 7.764 7.764 7.991 -0.227 RESID 22 (A): N 122.587 122.587 124.530 -1.943 RESID 22 (A): HA 3.957 3.957 4.022 -0.065 RESID 22 (A): CA 56.071 56.071 54.944 1.127 RESID 22 (A): CB 18.245 18.245 18.532 -0.287 RESID 22 (A): H 8.242 8.242 7.618 0.624 RESID 23 (L): HA 3.934 3.934 3.906 0.028 RESID 23 (L): CA 58.245 58.245 57.489 0.756 RESID 24 (A): N 119.601 119.601 122.095 -2.494 RESID 24 (A): HA 3.945 3.945 4.139 -0.194 RESID 24 (A): C 178.759 178.759 179.428 -0.669 RESID 24 (A): CA 55.452 55.452 54.999 0.452 RESID 24 (A): CB 18.309 18.309 18.261 0.048 RESID 24 (A): H 8.324 8.324 8.094 0.230 RESID 25 (L): N 116.470 116.470 120.216 -3.746 RESID 25 (L): HA 3.955 3.955 3.938 0.017 RESID 25 (L): C 178.370 178.370 178.606 -0.236 RESID 25 (L): CA 58.173 58.173 57.887 0.286 RESID 25 (L): CB 41.952 41.952 42.004 -0.052 RESID 25 (L): H 8.063 8.063 7.456 0.607 RESID 26 (L): N 112.846 112.846 118.887 -6.041 RESID 26 (L): HA 4.048 4.048 3.997 0.051 RESID 26 (L): C 178.264 178.264 178.920 -0.656 RESID 26 (L): CA 58.232 58.232 58.494 -0.262 RESID 26 (L): CB 42.116 42.116 41.714 0.402 RESID 26 (L): H 8.096 8.096 7.523 0.573 RESID 27 (V): N 114.825 114.825 117.956 -3.131 RESID 27 (V): HA 3.560 3.560 3.725 -0.165 RESID 27 (V): CA 66.180 66.180 65.992 0.188 RESID 27 (V): CB 31.662 31.662 31.619 0.043 RESID 27 (V): H 7.901 7.901 7.547 0.354 RESID 28 (F): N 116.056 116.056 117.842 -1.786 RESID 28 (F): HA 4.268 4.268 4.137 0.131 RESID 28 (F): C 176.498 176.498 177.355 -0.857 RESID 28 (F): CA 60.731 60.731 62.115 -1.384 RESID 28 (F): CB 38.365 38.365 38.832 -0.467 RESID 28 (F): H 7.951 7.951 7.834 0.117 RESID 29 (L): N 116.753 116.753 116.787 -0.034 RESID 29 (L): HA 4.335 4.335 4.291 0.044 RESID 29 (L): C 176.971 176.971 176.093 0.878 RESID 29 (L): CA 55.598 55.598 56.129 -0.531 RESID 29 (L): CB 41.956 41.956 42.793 -0.837 RESID 29 (L): H 7.923 7.923 7.781 0.142 RESID 30 (L): N 119.945 119.945 118.666 1.279 RESID 30 (L): HA 4.419 4.419 4.663 -0.244 RESID 30 (L): CA 54.251 54.251 52.025 2.226 RESID 30 (L): CB 41.985 41.985 42.541 -0.556 RESID 30 (L): H 7.463 7.463 7.258 0.205 RESID 31 (P): HA 4.483 4.483 4.392 0.091 RESID 31 (P): C 176.353 176.353 175.899 0.454 RESID 31 (P): CA 63.133 63.133 62.396 0.737 RESID 31 (P): CB 31.189 31.189 30.342 0.847 RESID 32 (A): N 123.652 123.652 127.285 -3.633 RESID 32 (A): HA 4.242 4.242 4.289 -0.047 RESID 32 (A): C 177.196 177.196 177.643 -0.447 RESID 32 (A): CA 52.857 52.857 51.751 1.106 RESID 32 (A): CB 19.335 19.335 20.281 -0.946 RESID 32 (A): H 8.195 8.195 7.708 0.487 RESID 33 (D): N 118.001 118.001 121.654 -3.653 RESID 33 (D): HA 4.553 4.553 4.662 -0.109 RESID 33 (D): C 176.625 176.625 176.306 0.319 RESID 33 (D): CA 54.352 54.352 54.700 -0.347 RESID 33 (D): CB 41.214 41.214 40.336 0.879 RESID 33 (D): H 8.239 8.239 8.641 -0.402 RESID 34 (S): N 115.720 115.720 114.614 1.106 RESID 34 (S): HA 4.293 4.293 4.606 -0.313 RESID 34 (S): C 175.478 175.478 175.064 0.414 RESID 34 (S): CA 60.288 60.288 59.254 1.034 RESID 34 (S): CB 63.500 63.500 64.787 -1.287 RESID 34 (S): H 8.172 8.172 8.537 -0.365 RESID 35 (G): N 109.872 109.872 110.068 -0.196 RESID 35 (G): C 175.245 175.245 174.665 0.580 RESID 35 (G): CA 46.463 46.463 44.927 1.536 RESID 35 (G): H 8.473 8.473 8.021 0.452 RESID 36 (E): N 121.668 121.668 121.952 -0.284 RESID 36 (E): HA 4.185 4.185 4.263 -0.078 RESID 36 (E): CA 58.361 58.361 58.863 -0.502 RESID 36 (E): CB 29.664 29.664 29.961 -0.297 RESID 36 (E): H 8.240 8.240 8.247 -0.007 RESID 37 (K): N 124.380 124.380 119.178 5.202 RESID 37 (K): HA 3.934 3.934 4.027 -0.093 RESID 37 (K): CA 58.205 58.205 59.322 -1.117 RESID 37 (K): CB 31.843 31.843 32.300 -0.457 RESID 37 (K): H 8.433 8.433 8.198 0.234 RESID 38 (I): N 116.747 116.747 117.795 -1.048 RESID 38 (I): HA 3.696 3.696 3.794 -0.098 RESID 38 (I): CA 64.800 64.800 64.876 -0.076 RESID 38 (I): CB 37.774 37.774 37.734 0.039 RESID 38 (I): H 8.249 8.249 7.611 0.638 RESID 39 (S): N 115.805 115.805 115.714 0.091 RESID 39 (S): HA 4.027 4.027 4.129 -0.102 RESID 39 (S): C 176.123 176.123 177.157 -1.034 RESID 39 (S): CA 63.514 63.514 61.823 1.691 RESID 39 (S): H 8.136 8.136 7.456 0.680 RESID 40 (L): N 121.327 121.327 120.251 1.076 RESID 40 (L): HA 3.966 3.966 4.395 -0.429 RESID 40 (L): C 178.392 178.392 179.226 -0.834 RESID 40 (L): CA 58.256 58.256 56.271 1.985 RESID 40 (L): CB 41.909 41.909 40.472 1.437 RESID 40 (L): H 8.228 8.228 7.737 0.491 RESID 41 (G): N 107.044 107.044 108.848 -1.804 RESID 41 (G): CA 48.005 48.005 47.304 0.701 RESID 41 (G): H 8.482 8.482 7.467 1.015 RESID 42 (I): HA 3.661 3.661 3.853 -0.192 RESID 42 (I): CA 65.217 65.217 64.042 1.175 RESID 43 (T): N 117.322 117.322 117.798 -0.476 RESID 43 (T): HA 3.625 3.625 3.986 -0.361 RESID 43 (T): C 175.995 175.995 176.496 -0.501 RESID 43 (T): CA 68.666 68.666 66.905 1.761 RESID 43 (T): H 8.011 8.011 7.501 0.510 RESID 44 (V): N 123.833 123.833 120.620 3.213 RESID 44 (V): HA 3.569 3.569 3.676 -0.107 RESID 44 (V): C 178.191 178.191 177.520 0.671 RESID 44 (V): CA 67.248 67.248 65.959 1.289 RESID 44 (V): CB 31.576 31.576 31.649 -0.073 RESID 44 (V): H 8.278 8.278 7.581 0.697 RESID 45 (L): N 118.865 118.865 120.996 -2.131 RESID 45 (L): HA 4.048 4.048 3.998 0.050 RESID 45 (L): C 180.075 180.075 178.582 1.493 RESID 45 (L): CA 58.717 58.717 58.076 0.641 RESID 45 (L): CB 41.974 41.974 41.760 0.214 RESID 45 (L): H 8.038 8.038 7.403 0.635 RESID 46 (L): N 120.099 120.099 118.745 1.354 RESID 46 (L): HA 3.982 3.982 4.119 -0.137 RESID 46 (L): C 178.433 178.433 178.629 -0.196 RESID 46 (L): CA 58.396 58.396 57.761 0.635 RESID 46 (L): CB 41.968 41.968 41.432 0.536 RESID 46 (L): H 8.887 8.887 8.287 0.600 RESID 47 (S): N 115.346 115.346 115.734 -0.388 RESID 47 (S): HA 4.046 4.046 4.252 -0.206 RESID 47 (S): CA 63.653 63.653 61.818 1.835 RESID 47 (S): CB 63.274 63.274 62.974 0.300 RESID 47 (S): H 8.128 8.128 7.499 0.629 RESID 48 (L): HA 3.956 3.956 4.263 -0.307 RESID 48 (L): C 178.008 178.008 178.409 -0.401 RESID 48 (L): CA 58.397 58.397 57.830 0.567 RESID 48 (L): CB 41.888 41.888 41.073 0.815 RESID 49 (T): N 115.799 115.799 114.433 1.366 RESID 49 (T): HA 3.725 3.725 4.049 -0.324 RESID 49 (T): C 175.952 175.952 177.009 -1.057 RESID 49 (T): CA 68.782 68.782 66.542 2.240 RESID 49 (T): H 8.267 8.267 7.636 0.631 RESID 50 (V): N 118.667 118.667 121.207 -2.540 RESID 50 (V): HA 3.511 3.511 3.721 -0.210 RESID 50 (V): C 177.285 177.285 178.055 -0.770 RESID 50 (V): CA 67.360 67.360 66.469 0.891 RESID 50 (V): CB 31.662 31.662 31.817 -0.154 RESID 50 (V): H 8.178 8.178 7.627 0.551 RESID 51 (F): N 118.529 118.529 119.437 -0.908 RESID 51 (F): HA 4.150 4.150 4.170 -0.020 RESID 51 (F): C 177.051 177.051 177.553 -0.502 RESID 51 (F): CA 61.907 61.907 61.561 0.346 RESID 51 (F): H 8.255 8.255 8.247 0.008 RESID 52 (M): N 116.331 116.331 119.652 -3.321 RESID 52 (M): HA 4.128 4.128 3.520 0.608 RESID 52 (M): C 178.115 178.115 178.169 -0.054 RESID 52 (M): CA 58.882 58.882 59.556 -0.674 RESID 52 (M): CB 31.930 31.930 32.514 -0.584 RESID 52 (M): H 8.408 8.408 8.872 -0.464 RESID 53 (L): N 119.984 119.984 119.478 0.506 RESID 53 (L): HA 3.975 3.975 3.990 -0.015 RESID 53 (L): C 178.244 178.244 179.057 -0.813 RESID 53 (L): CA 58.144 58.144 58.087 0.057 RESID 53 (L): CB 42.116 42.116 41.544 0.572 RESID 53 (L): H 8.099 8.099 7.596 0.503 RESID 54 (L): N 118.145 118.145 120.374 -2.229 RESID 54 (L): HA 3.978 3.978 3.946 0.032 RESID 54 (L): C 178.026 178.026 179.057 -1.031 RESID 54 (L): CA 58.259 58.259 58.572 -0.312 RESID 54 (L): CB 42.116 42.116 42.179 -0.063 RESID 54 (L): H 8.040 8.040 7.393 0.647 RESID 55 (V): N 117.236 117.236 114.544 2.692 RESID 55 (V): HA 3.422 3.422 3.708 -0.286 RESID 55 (V): C 177.370 177.370 177.799 -0.429 RESID 55 (V): CA 66.793 66.793 65.608 1.185 RESID 55 (V): CB 31.930 31.930 31.062 0.868 RESID 55 (V): H 8.061 8.061 7.961 0.100 RESID 56 (A): N 119.488 119.488 120.665 -1.177 RESID 56 (A): HA 3.953 3.953 4.090 -0.137 RESID 56 (A): C 178.769 178.769 178.142 0.627 RESID 56 (A): CA 54.712 54.712 53.960 0.752 RESID 56 (A): CB 18.659 18.659 18.590 0.069 RESID 56 (A): H 7.961 7.961 7.795 0.166 RESID 57 (E): N 113.390 113.390 119.297 -5.907 RESID 57 (E): HA 4.263 4.263 4.082 0.181 RESID 57 (E): C 177.300 177.300 178.334 -1.034 RESID 57 (E): CA 57.203 57.203 58.674 -1.471 RESID 57 (E): CB 29.578 29.578 29.717 -0.139 RESID 57 (E): H 7.618 7.618 7.563 0.055 RESID 58 (I): N 113.877 113.877 112.615 1.262 RESID 58 (I): HA 4.176 4.176 3.996 0.180 RESID 58 (I): C 175.556 175.556 176.655 -1.099 RESID 58 (I): CA 61.911 61.911 62.861 -0.950 RESID 58 (I): CB 38.515 38.515 38.716 -0.201 RESID 58 (I): H 7.676 7.676 7.455 0.221 RESID 59 (M): N 120.029 120.029 120.672 -0.643 RESID 59 (M): HA 4.567 4.567 4.887 -0.320 RESID 59 (M): CA 54.317 54.317 52.755 1.562 RESID 59 (M): CB 33.005 33.005 32.772 0.233 RESID 59 (M): H 7.640 7.640 7.517 0.123 RESID 60 (P): HA 4.465 4.465 4.507 -0.042 RESID 60 (P): C 176.874 176.874 176.632 0.242 RESID 60 (P): CA 63.525 63.525 62.540 0.985 RESID 60 (P): CB 31.232 31.232 32.549 -1.317 RESID 61 (S): N 115.199 115.199 114.730 0.469 RESID 61 (S): HA 4.476 4.476 4.749 -0.273 RESID 61 (S): C 174.979 174.979 174.076 0.903 RESID 61 (S): CA 58.527 58.527 57.928 0.599 RESID 61 (S): CB 63.554 63.554 63.911 -0.357 RESID 61 (S): H 8.313 8.313 8.394 -0.081 RESID 62 (T): N 114.342 114.342 118.143 -3.801 RESID 62 (T): HA 4.407 4.407 4.528 -0.121 RESID 62 (T): C 174.765 174.765 175.785 -1.020 RESID 62 (T): CA 61.995 61.995 62.711 -0.716 RESID 62 (T): H 8.023 8.023 8.217 -0.194 RESID 63 (S): N 116.548 116.548 117.183 -0.635 RESID 63 (S): HA 4.404 4.404 4.483 -0.079 RESID 63 (S): C 174.351 174.351 173.861 0.490 RESID 63 (S): CA 58.748 58.748 59.192 -0.444 RESID 63 (S): CB 63.992 63.992 63.554 0.438 RESID 63 (S): H 8.190 8.190 8.188 0.002 RESID 64 (D): N 121.604 121.604 122.026 -0.422 RESID 64 (D): HA 4.504 4.504 4.860 -0.356 RESID 64 (D): C 176.016 176.016 174.787 1.229 RESID 64 (D): CA 54.587 54.587 53.621 0.966 RESID 64 (D): CB 41.293 41.293 41.812 -0.519 RESID 64 (D): H 8.166 8.166 8.374 -0.208 RESID 65 (S): N 114.720 114.720 118.463 -3.743 RESID 65 (S): HA 4.429 4.429 4.692 -0.263 RESID 65 (S): C 174.398 174.398 174.027 0.371 RESID 65 (S): CA 58.612 58.612 57.897 0.715 RESID 65 (S): CB 63.992 63.992 63.367 0.625 RESID 65 (S): H 8.022 8.022 8.692 -0.670 RESID 66 (S): N 117.939 117.939 122.294 -4.355 RESID 66 (S): HA 4.684 4.684 4.719 -0.035 RESID 66 (S): CA 57.401 57.401 56.793 0.608 RESID 66 (S): CB 64.027 64.027 63.897 0.130 RESID 66 (S): H 8.149 8.149 8.688 -0.539 RESID 67 (P): HA 4.373 4.373 4.694 -0.321 RESID 67 (P): C 177.094 177.094 175.975 1.119 RESID 67 (P): CA 63.920 63.920 63.274 0.646 RESID 67 (P): CB 31.275 31.275 32.515 -1.240 RESID 68 (S): N 115.315 115.315 117.550 -2.235 RESID 68 (S): HA 4.437 4.437 4.542 -0.105 RESID 68 (S): C 175.206 175.206 175.597 -0.391 RESID 68 (S): CA 58.830 58.830 59.590 -0.760 RESID 68 (S): CB 63.768 63.768 64.301 -0.533 RESID 68 (S): H 8.083 8.083 8.447 -0.364 RESID 69 (I): N 122.021 122.021 123.783 -1.762 RESID 69 (I): HA 3.947 3.947 4.180 -0.233 RESID 69 (I): C 177.493 177.493 176.753 0.740 RESID 69 (I): CA 64.525 64.525 63.082 1.443 RESID 69 (I): CB 37.602 37.602 38.365 -0.763 RESID 69 (I): H 8.452 8.452 8.891 -0.439 RESID 70 (A): N 122.217 122.217 122.753 -0.536 RESID 70 (A): HA 3.964 3.964 4.082 -0.118 RESID 70 (A): C 179.564 179.564 179.535 0.029 RESID 70 (A): CA 55.603 55.603 55.431 0.172 RESID 70 (A): CB 18.255 18.255 17.821 0.434 RESID 70 (A): H 8.286 8.286 8.349 -0.063 RESID 71 (Q): N 116.578 116.578 117.761 -1.183 RESID 71 (Q): HA 3.954 3.954 4.129 -0.175 RESID 71 (Q): CA 59.229 59.229 59.043 0.186 RESID 71 (Q): CB 28.648 28.648 28.172 0.476 RESID 71 (Q): H 7.934 7.934 8.656 -0.722 RESID 72 (Y): N 120.219 120.219 119.887 0.332 RESID 72 (Y): HA 4.191 4.191 4.281 -0.090 RESID 72 (Y): C 179.414 179.414 178.126 1.288 RESID 72 (Y): CA 61.653 61.653 60.699 0.954 RESID 72 (Y): CB 38.376 38.376 38.393 -0.017 RESID 72 (Y): H 8.240 8.240 7.411 0.829 RESID 73 (F): N 118.274 118.274 120.589 -2.315 RESID 73 (F): HA 4.168 4.168 4.193 -0.025 RESID 73 (F): C 177.647 177.647 177.415 0.232 RESID 73 (F): CA 61.315 61.315 61.447 -0.132 RESID 73 (F): CB 38.365 38.365 39.316 -0.951 RESID 73 (F): H 8.366 8.366 8.843 -0.477 RESID 74 (A): N 121.474 121.474 120.591 0.883 RESID 74 (A): HA 3.861 3.861 4.100 -0.239 RESID 74 (A): C 179.197 179.197 179.798 -0.601 RESID 74 (A): CA 55.902 55.902 55.351 0.551 RESID 74 (A): CB 18.689 18.689 18.092 0.597 RESID 74 (A): H 8.576 8.576 8.178 0.398 RESID 75 (S): N 111.824 111.824 113.583 -1.759 RESID 75 (S): HA 4.009 4.009 4.196 -0.187 RESID 75 (S): CA 63.448 63.448 61.755 1.692 RESID 75 (S): H 8.232 8.232 7.842 0.390 RESID 76 (T): N 115.733 115.733 118.093 -2.360 RESID 76 (T): HA 3.444 3.444 4.072 -0.628 RESID 76 (T): C 176.476 176.476 176.271 0.205 RESID 76 (T): CA 67.971 67.971 66.813 1.158 RESID 76 (T): H 8.184 8.184 7.664 0.520 RESID 77 (M): N 119.747 119.747 121.667 -1.920 RESID 77 (M): HA 4.054 4.054 4.040 0.014 RESID 77 (M): CA 59.326 59.326 59.007 0.319 RESID 77 (M): CB 31.995 31.995 32.298 -0.303 RESID 77 (M): H 8.169 8.169 7.552 0.617 RESID 78 (I): N 119.328 119.328 119.993 -0.665 RESID 78 (I): HA 3.478 3.478 3.644 -0.166 RESID 78 (I): CA 65.845 65.845 65.371 0.474 RESID 78 (I): CB 37.387 37.387 37.716 -0.329 RESID 78 (I): H 8.203 8.203 7.484 0.719 RESID 79 (I): N 119.686 119.686 119.773 -0.087 RESID 79 (I): HA 3.686 3.686 3.712 -0.026 RESID 79 (I): C 178.115 178.115 177.709 0.406 RESID 79 (I): CA 66.007 66.007 64.685 1.322 RESID 79 (I): CB 37.386 37.386 38.127 -0.741 RESID 79 (I): H 8.162 8.162 7.284 0.878 RESID 80 (V): N 118.126 118.126 119.604 -1.478 RESID 80 (V): HA 3.675 3.675 3.387 0.288 RESID 80 (V): CA 67.149 67.149 65.454 1.695 RESID 80 (V): CB 31.511 31.511 30.638 0.873 RESID 80 (V): H 8.425 8.425 8.253 0.172 RESID 81 (G): N 107.212 107.212 107.928 -0.716 RESID 81 (G): C 174.948 174.948 176.275 -1.327 RESID 81 (G): CA 48.004 48.004 47.205 0.799 RESID 81 (G): H 8.672 8.672 8.219 0.453 RESID 82 (L): N 120.130 120.130 120.543 -0.413 RESID 82 (L): HA 4.027 4.027 3.872 0.155 RESID 82 (L): C 178.413 178.413 178.946 -0.533 RESID 82 (L): CA 58.221 58.221 57.268 0.953 RESID 82 (L): CB 42.275 42.275 41.341 0.934 RESID 82 (L): H 8.692 8.692 7.674 1.018 RESID 83 (S): N 115.749 115.749 115.491 0.258 RESID 83 (S): HA 4.034 4.034 4.151 -0.117 RESID 83 (S): CA 63.693 63.693 62.047 1.646 RESID 83 (S): H 8.132 8.132 7.455 0.677 RESID 84 (V): N 121.493 121.493 120.696 0.797 RESID 84 (V): HA 3.558 3.558 3.775 -0.217 RESID 84 (V): CA 67.677 67.677 65.736 1.941 RESID 84 (V): H 8.689 8.689 7.439 1.250 RESID 85 (V): N 116.720 116.720 120.186 -3.466 RESID 85 (V): HA 3.441 3.441 3.668 -0.227 RESID 85 (V): C 177.476 177.476 178.086 -0.610 RESID 85 (V): CA 67.544 67.544 66.509 1.035 RESID 85 (V): CB 31.383 31.383 31.064 0.319 RESID 85 (V): H 8.454 8.454 7.237 1.217 RESID 86 (V): N 118.694 118.694 119.609 -0.915 RESID 86 (V): HA 3.358 3.358 3.630 -0.272 RESID 86 (V): C 177.915 177.915 177.955 -0.040 RESID 86 (V): CA 67.618 67.618 66.681 0.937 RESID 86 (V): CB 31.823 31.823 31.001 0.822 RESID 86 (V): H 7.899 7.899 8.246 -0.347 RESID 87 (T): N 115.939 115.939 115.299 0.640 RESID 87 (T): HA 3.614 3.614 3.843 -0.229 RESID 87 (T): C 175.144 175.144 176.600 -1.456 RESID 87 (T): CA 68.841 68.841 66.018 2.823 RESID 87 (T): H 7.771 7.771 7.868 -0.097 RESID 88 (V): N 119.727 119.727 121.551 -1.824 RESID 88 (V): HA 3.510 3.510 3.579 -0.069 RESID 88 (V): C 177.125 177.125 177.766 -0.641 RESID 88 (V): CA 67.571 67.571 66.110 1.461 RESID 88 (V): CB 31.587 31.587 31.449 0.138 RESID 88 (V): H 8.106 8.106 7.274 0.832 RESID 89 (I): N 119.106 119.106 119.693 -0.587 RESID 89 (I): HA 3.971 3.971 3.636 0.335 RESID 89 (I): C 177.874 177.874 177.994 -0.120 RESID 89 (I): CA 64.454 64.454 65.274 -0.820 RESID 89 (I): CB 37.881 37.881 37.383 0.498 RESID 89 (I): H 8.406 8.406 7.202 1.204 RESID 90 (V): N 118.919 118.919 119.647 -0.728 RESID 90 (V): HA 3.825 3.825 3.620 0.205 RESID 90 (V): CA 64.469 64.469 66.644 -2.175 RESID 90 (V): H 8.144 8.144 7.901 0.243 RESID 91 (L): N 120.214 120.214 121.336 -1.122 RESID 91 (L): HA 4.276 4.276 4.028 0.248 RESID 91 (L): CA 56.450 56.450 58.198 -1.748 RESID 91 (L): CB 42.156 42.156 42.007 0.149 RESID 91 (L): H 8.103 8.103 7.555 0.548 RESID 92 (Q): HA 4.218 4.218 3.923 0.295 RESID 92 (Q): C 175.901 175.901 178.640 -2.739 RESID 92 (Q): CA 57.581 57.581 59.287 -1.706 RESID 92 (Q): CB 29.610 29.610 29.112 0.498 RESID 93 (Y): N 119.718 119.718 118.243 1.475 RESID 93 (Y): HA 4.349 4.349 4.221 0.128 RESID 93 (Y): C 176.629 176.629 176.921 -0.292 RESID 93 (Y): CA 59.972 59.972 60.729 -0.757 RESID 93 (Y): CB 39.004 39.004 38.918 0.086 RESID 93 (Y): H 8.100 8.100 8.127 -0.027 RESID 94 (H): N 122.371 122.371 117.958 4.413 RESID 94 (H): HA 4.572 4.572 4.498 0.074 RESID 94 (H): CA 56.222 56.222 56.864 -0.642 RESID 94 (H): CB 29.778 29.778 29.796 -0.018 RESID 94 (H): H 8.060 8.060 8.021 0.039 RESID 95 (H): N 121.349 121.349 124.555 -3.206 RESID 95 (H): HA 4.550 4.550 4.371 0.179 RESID 95 (H): CA 56.096 56.096 58.755 -2.659 RESID 95 (H): CB 29.769 29.769 30.590 -0.821 RESID 95 (H): H 8.232 8.232 8.905 -0.673 RESID 96 (H): HA 4.558 4.558 4.628 -0.070 RESID 96 (H): C 173.576 173.576 173.018 0.558 RESID 96 (H): CA 55.461 55.461 55.749 -0.288 RESID 96 (H): CB 29.778 29.778 31.883 -2.105 RESID 97 (D): N 123.696 123.696 120.331 3.365 RESID 97 (D): HA 4.826 4.826 4.969 -0.143 RESID 97 (D): CA 52.867 52.867 52.259 0.608 RESID 97 (D): CB 41.132 41.132 42.277 -1.145 RESID 97 (D): H 8.285 8.285 8.055 0.230 RESID 98 (P): HA 4.370 4.370 4.436 -0.066 RESID 98 (P): C 176.796 176.796 176.495 0.301 RESID 98 (P): CA 64.012 64.012 62.501 1.511 RESID 98 (P): CB 31.823 31.823 32.418 -0.595 RESID 99 (D): N 119.137 119.137 118.747 0.390 RESID 99 (D): HA 4.601 4.601 4.679 -0.078 RESID 99 (D): C 176.763 176.763 176.084 0.679 RESID 99 (D): CA 54.341 54.341 54.501 -0.160 RESID 99 (D): CB 41.050 41.050 40.842 0.208 RESID 99 (D): H 8.259 8.259 8.488 -0.229 RESID 100 (G): N 108.744 108.744 110.363 -1.619 RESID 100 (G): C 175.056 175.056 174.401 0.655 RESID 100 (G): CA 45.867 45.867 44.940 0.927 RESID 100 (G): H 8.155 8.155 8.056 0.099 RESID 101 (G): N 108.800 108.800 107.969 0.831 RESID 101 (G): C 174.526 174.526 175.026 -0.500 RESID 101 (G): CA 45.784 45.784 45.313 0.471 RESID 101 (G): H 8.317 8.317 8.351 -0.034 RESID 102 (E): N 120.334 120.334 119.058 1.276 RESID 102 (E): HA 4.295 4.295 4.489 -0.194 RESID 102 (E): C 177.160 177.160 175.987 1.173 RESID 102 (E): CA 56.936 56.936 55.902 1.034 RESID 102 (E): CB 30.003 30.003 31.450 -1.447 RESID 102 (E): H 8.355 8.355 7.740 0.615 RESID 103 (G): N 109.395 109.395 110.582 -1.187 RESID 103 (G): C 174.905 174.905 174.612 0.293 RESID 103 (G): CA 45.673 45.673 45.311 0.362 RESID 103 (G): H 8.446 8.446 8.812 -0.366 RESID 104 (G): N 108.542 108.542 108.073 0.469 RESID 104 (G): C 174.905 174.905 174.943 -0.038 RESID 104 (G): CA 45.641 45.641 44.934 0.706 RESID 104 (G): H 8.235 8.235 7.824 0.411 RESID 105 (G): N 108.542 108.542 109.113 -0.571 RESID 105 (G): C 174.526 174.526 173.365 1.161 RESID 105 (G): CA 45.653 45.653 44.890 0.763 RESID 105 (G): H 8.235 8.235 7.519 0.716 RESID 106 (E): N 120.310 120.310 118.097 2.213 RESID 106 (E): HA 4.251 4.251 4.652 -0.401 RESID 106 (E): C 177.363 177.363 177.648 -0.285 RESID 106 (E): CA 57.441 57.441 55.020 2.421 RESID 106 (E): CB 29.610 29.610 33.006 -3.396 RESID 106 (E): H 8.380 8.380 8.078 0.302 RESID 107 (G): N 108.339 108.339 109.090 -0.751 RESID 107 (G): C 175.755 175.755 176.187 -0.432 RESID 107 (G): CA 46.427 46.427 47.434 -1.007 RESID 107 (G): H 8.317 8.317 8.636 -0.319 RESID 108 (I): N 120.595 120.595 122.073 -1.478 RESID 108 (I): HA 3.949 3.949 3.716 0.233 RESID 108 (I): C 176.816 176.816 177.704 -0.888 RESID 108 (I): CA 65.522 65.522 64.865 0.657 RESID 108 (I): CB 37.484 37.484 37.785 -0.301 RESID 108 (I): H 8.099 8.099 7.981 0.118 RESID 109 (D): N 121.592 121.592 119.964 1.628 RESID 109 (D): HA 4.317 4.317 4.471 -0.154 RESID 109 (D): C 176.972 176.972 178.697 -1.725 RESID 109 (D): CA 57.157 57.157 57.920 -0.763 RESID 109 (D): CB 39.868 39.868 40.246 -0.378 RESID 109 (D): H 8.234 8.234 7.866 0.368 RESID 110 (R): N 118.062 118.062 119.728 -1.666 RESID 110 (R): HA 4.014 4.014 4.104 -0.090 RESID 110 (R): C 176.625 176.625 178.333 -1.708 RESID 110 (R): CA 59.739 59.739 58.822 0.917 RESID 110 (R): CB 30.115 30.115 30.174 -0.059 RESID 110 (R): H 7.788 7.788 7.558 0.230 RESID 111 (L): N 120.157 120.157 121.199 -1.042 RESID 111 (L): HA 3.941 3.941 4.169 -0.228 RESID 111 (L): CA 58.442 58.442 57.971 0.471 RESID 111 (L): CB 41.974 41.974 41.837 0.137 RESID 111 (L): H 7.966 7.966 8.092 -0.126 RESID 112 (C): N 116.886 116.886 117.765 -0.879 RESID 112 (C): HA 4.047 4.047 4.046 0.001 RESID 112 (C): C 177.817 177.817 176.886 0.931 RESID 112 (C): CA 64.614 64.614 64.619 -0.005 RESID 112 (C): CB 27.053 27.053 27.327 -0.274 RESID 112 (C): H 8.405 8.405 7.998 0.407 RESID 113 (L): N 119.564 119.564 120.896 -1.332 RESID 113 (L): HA 4.059 4.059 3.722 0.337 RESID 113 (L): C 179.889 179.889 178.549 1.340 RESID 113 (L): CA 58.510 58.510 57.486 1.024 RESID 113 (L): CB 41.909 41.909 40.951 0.958 RESID 113 (L): H 8.165 8.165 7.561 0.604 RESID 114 (M): N 120.780 120.780 116.991 3.789 RESID 114 (M): HA 4.058 4.058 3.991 0.067 RESID 114 (M): C 178.998 178.998 177.854 1.144 RESID 114 (M): CA 59.512 59.512 59.274 0.238 RESID 114 (M): CB 31.952 31.952 32.154 -0.202 RESID 114 (M): H 8.487 8.487 7.888 0.599 RESID 115 (A): N 121.292 121.292 121.396 -0.104 RESID 115 (A): HA 3.991 3.991 4.099 -0.108 RESID 115 (A): C 177.967 177.967 179.321 -1.354 RESID 115 (A): CA 55.595 55.595 54.929 0.666 RESID 115 (A): CB 18.239 18.239 17.871 0.368 RESID 115 (A): H 8.650 8.650 7.423 1.227 RESID 116 (F): N 116.448 116.448 119.005 -2.557 RESID 116 (F): HA 4.160 4.160 4.180 -0.020 RESID 116 (F): C 178.156 178.156 177.192 0.964 RESID 116 (F): CA 61.427 61.427 58.939 2.488 RESID 116 (F): CB 38.386 38.386 39.147 -0.761 RESID 116 (F): H 8.643 8.643 7.330 1.313 RESID 117 (S): N 117.735 117.735 116.376 1.359 RESID 117 (S): HA 4.106 4.106 3.848 0.258 RESID 117 (S): C 176.592 176.592 176.236 0.356 RESID 117 (S): CA 63.216 63.216 63.195 0.021 RESID 117 (S): H 7.820 7.820 8.454 -0.634 RESID 118 (V): N 123.351 123.351 120.761 2.590 RESID 118 (V): HA 3.589 3.589 3.672 -0.083 RESID 118 (V): C 178.998 178.998 176.897 2.101 RESID 118 (V): CA 67.572 67.572 65.347 2.225 RESID 118 (V): CB 31.791 31.791 31.653 0.138 RESID 118 (V): H 8.564 8.564 7.292 1.272 RESID 119 (F): N 121.439 121.439 119.114 2.325 RESID 119 (F): HA 4.031 4.031 4.116 -0.085 RESID 119 (F): CA 61.672 61.672 61.972 -0.300 RESID 119 (F): CB 38.397 38.397 38.337 0.060 RESID 119 (F): H 8.683 8.683 7.842 0.841 RESID 120 (T): HA 3.727 3.727 3.822 -0.095 RESID 120 (T): C 176.743 176.743 176.122 0.621 RESID 120 (T): CA 68.301 68.301 67.159 1.142 RESID 121 (I): N 118.724 118.724 122.564 -3.840 RESID 121 (I): HA 3.587 3.587 3.633 -0.046 RESID 121 (I): C 176.625 176.625 177.838 -1.213 RESID 121 (I): CA 65.501 65.501 65.511 -0.010 RESID 121 (I): CB 37.452 37.452 37.691 -0.239 RESID 121 (I): H 8.021 8.021 7.289 0.732 RESID 122 (I): N 119.435 119.435 118.526 0.909 RESID 122 (I): HA 3.620 3.620 3.805 -0.185 RESID 122 (I): C 177.540 177.540 177.970 -0.430 RESID 122 (I): CA 65.522 65.522 62.572 2.950 RESID 122 (I): CB 37.441 37.441 36.323 1.118 RESID 122 (I): H 7.894 7.894 8.545 -0.651 RESID 123 (C): N 116.809 116.809 120.280 -3.471 RESID 123 (C): HA 3.885 3.885 3.861 0.024 RESID 123 (C): C 177.425 177.425 176.632 0.793 RESID 123 (C): CA 64.121 64.121 63.581 0.541 RESID 123 (C): CB 26.940 26.940 26.654 0.286 RESID 123 (C): H 8.206 8.206 7.818 0.388 RESID 124 (T): N 115.712 115.712 115.989 -0.277 RESID 124 (T): HA 3.710 3.710 3.961 -0.251 RESID 124 (T): CA 68.236 68.236 66.563 1.673 RESID 124 (T): H 7.901 7.901 8.228 -0.327 RESID 125 (I): N 118.755 118.755 119.362 -0.607 RESID 125 (I): HA 3.717 3.717 3.949 -0.232 RESID 125 (I): CA 65.759 65.759 63.715 2.043 RESID 125 (I): CB 37.623 37.623 37.671 -0.048 RESID 125 (I): H 7.939 7.939 7.402 0.537 RESID 126 (G): N 105.948 105.948 109.233 -3.285 RESID 126 (G): C 175.794 175.794 175.909 -0.115 RESID 126 (G): CA 46.427 46.427 47.097 -0.670 RESID 126 (G): H 8.383 8.383 7.822 0.561 RESID 127 (I): N 120.859 120.859 117.855 3.004 RESID 127 (I): HA 3.959 3.959 3.949 0.010 RESID 127 (I): C 177.090 177.090 177.087 0.003 RESID 127 (I): CA 63.120 63.120 63.048 0.072 RESID 127 (I): CB 37.742 37.742 38.021 -0.279 RESID 127 (I): H 8.095 8.095 7.648 0.447 RESID 128 (L): N 122.601 122.601 121.584 1.017 RESID 128 (L): HA 4.118 4.118 3.934 0.184 RESID 128 (L): C 178.269 178.269 179.583 -1.314 RESID 128 (L): CA 57.521 57.521 58.042 -0.521 RESID 128 (L): CB 42.130 42.130 41.978 0.152 RESID 128 (L): H 8.373 8.373 7.357 1.016 RESID 129 (M): N 116.856 116.856 117.082 -0.226 RESID 129 (M): HA 4.117 4.117 4.154 -0.037 RESID 129 (M): C 176.393 176.393 178.070 -1.677 RESID 129 (M): CA 57.183 57.183 57.694 -0.511 RESID 129 (M): H 7.992 7.992 7.701 0.291 RESID 130 (S): N 112.314 112.314 113.996 -1.682 RESID 130 (S): HA 4.407 4.407 4.300 0.107 RESID 130 (S): C 173.598 173.598 174.682 -1.084 RESID 130 (S): CA 59.453 59.453 59.733 -0.280 RESID 130 (S): CB 63.992 63.992 63.791 0.202 RESID 130 (S): H 7.511 7.511 7.956 -0.445 RESID 131 (A): N 124.666 124.666 123.502 1.164 RESID 131 (A): HA 4.471 4.471 4.100 0.371 RESID 131 (A): CA 51.231 51.231 52.085 -0.854 RESID 131 (A): CB 18.419 18.419 17.407 1.012 RESID 131 (A): H 7.704 7.704 7.490 0.214 RESID 132 (P): HA 4.401 4.401 4.338 0.063 RESID 132 (P): C 176.530 176.530 175.629 0.901 RESID 132 (P): CA 64.164 64.164 62.684 1.480 RESID 132 (P): CB 31.192 31.192 32.165 -0.973 RESID 133 (N): N 114.774 114.774 121.569 -6.795 RESID 133 (N): HA 4.534 4.534 4.705 -0.171 RESID 133 (N): C 175.456 175.456 173.465 1.991 RESID 133 (N): CA 54.058 54.058 52.300 1.758 RESID 133 (N): CB 38.435 38.435 39.787 -1.352 RESID 133 (N): H 8.180 8.180 8.143 0.037 RESID 134 (F): N 118.679 118.679 118.278 0.401 RESID 134 (F): HA 4.538 4.538 4.565 -0.027 RESID 134 (F): C 175.080 175.080 174.912 0.168 RESID 134 (F): CA 58.653 58.653 58.214 0.439 RESID 134 (F): CB 39.594 39.594 39.670 -0.076 RESID 134 (F): H 7.953 7.953 8.550 -0.597 RESID 135 (V): N 115.300 115.300 117.512 -2.212 RESID 135 (V): HA 4.063 4.063 4.473 -0.410 RESID 135 (V): C 174.837 174.837 176.492 -1.655 RESID 135 (V): CA 62.330 62.330 61.425 0.905 RESID 135 (V): CB 32.947 32.947 34.764 -1.817 RESID 135 (V): H 7.556 7.556 7.765 -0.209 RESID 136 (E): N 121.084 121.084 122.006 -0.922 RESID 136 (E): HA 4.281 4.281 4.142 0.139 RESID 136 (E): C 174.971 174.971 176.732 -1.761 RESID 136 (E): CA 56.302 56.302 57.266 -0.964 RESID 136 (E): CB 29.836 29.836 29.927 -0.091 RESID 136 (E): H 7.851 7.851 8.604 -0.753 N HA C CA CB H RESID 6 (E): -0.934 -0.157 -0.851 0.173 0.122 -0.385 RESID 7 (L): -1.922 -0.078 -0.974 0.274 -0.170 0.463 RESID 8 (Y): -0.436 -0.019 -0.376 -0.777 0.424 -0.413 RESID 9 (Y): -1.099 -0.084 0.232 0.686 -0.152 0.282 RESID 10 (G): -1.712 ----- -0.882 0.199 ----- 0.393 RESID 11 (L): -0.985 0.179 -0.582 -0.181 -0.061 -0.100 RESID 12 (N): -0.866 -0.089 -1.260 0.094 1.019 0.092 RESID 13 (L): -2.749 -0.051 -0.437 -0.227 -0.383 -0.015 RESID 14 (L): 0.986 0.196 ----- -1.161 0.388 0.365 RESID 15 (I): 2.902 -0.293 ----- -1.117 2.382 0.208 RESID 16 (P): ----- -0.144 -1.501 0.875 0.034 ----- RESID 17 (C): -4.148 -0.012 0.568 0.113 -0.702 -0.306 RESID 18 (V): 1.878 -0.094 ----- 0.971 -0.064 0.429 RESID 19 (L): -0.307 -0.027 -0.446 0.007 -0.004 0.747 RESID 20 (I): -2.208 0.075 -1.147 -0.381 0.007 -0.296 RESID 21 (S): -0.238 -0.013 0.032 1.297 ----- -0.227 RESID 22 (A): -1.943 -0.065 ----- 1.127 -0.287 0.624 RESID 23 (L): ----- 0.028 ----- 0.756 ----- ----- RESID 24 (A): -2.494 -0.194 -0.669 0.452 0.048 0.230 RESID 25 (L): -3.746 0.017 -0.236 0.286 -0.052 0.607 RESID 26 (L): -6.041 0.051 -0.656 -0.262 0.402 0.573 RESID 27 (V): -3.131 -0.165 ----- 0.188 0.043 0.354 RESID 28 (F): -1.786 0.131 -0.857 -1.384 -0.467 0.117 RESID 29 (L): -0.034 0.044 0.878 -0.531 -0.837 0.142 RESID 30 (L): 1.279 -0.244 ----- 2.226 -0.556 0.205 RESID 31 (P): ----- 0.091 0.454 0.737 0.847 ----- RESID 32 (A): -3.633 -0.047 -0.447 1.106 -0.946 0.487 RESID 33 (D): -3.653 -0.109 0.319 -0.347 0.879 -0.402 RESID 34 (S): 1.106 -0.313 0.414 1.034 -1.287 -0.365 RESID 35 (G): -0.196 ----- 0.580 1.536 ----- 0.452 RESID 36 (E): -0.284 -0.078 ----- -0.502 -0.297 -0.007 RESID 37 (K): 5.202 -0.093 ----- -1.117 -0.457 0.234 RESID 38 (I): -1.048 -0.098 ----- -0.076 0.039 0.638 RESID 39 (S): 0.091 -0.102 -1.034 1.691 ----- 0.680 RESID 40 (L): 1.076 -0.429 -0.834 1.985 1.437 0.491 RESID 41 (G): -1.804 ----- ----- 0.701 ----- 1.015 RESID 42 (I): ----- -0.192 ----- 1.175 ----- ----- RESID 43 (T): -0.476 -0.361 -0.501 1.761 ----- 0.510 RESID 44 (V): 3.213 -0.107 0.671 1.289 -0.073 0.697 RESID 45 (L): -2.131 0.050 1.493 0.641 0.214 0.635 RESID 46 (L): 1.354 -0.137 -0.196 0.635 0.536 0.600 RESID 47 (S): -0.388 -0.206 ----- 1.835 0.300 0.629 RESID 48 (L): ----- -0.307 -0.401 0.567 0.815 ----- RESID 49 (T): 1.366 -0.324 -1.057 2.240 ----- 0.631 RESID 50 (V): -2.540 -0.210 -0.770 0.891 -0.154 0.551 RESID 51 (F): -0.908 -0.020 -0.502 0.346 ----- 0.008 RESID 52 (M): -3.321 0.608 -0.054 -0.674 -0.584 -0.464 RESID 53 (L): 0.506 -0.015 -0.813 0.057 0.572 0.503 RESID 54 (L): -2.229 0.032 -1.031 -0.312 -0.063 0.647 RESID 55 (V): 2.692 -0.286 -0.429 1.185 0.868 0.100 RESID 56 (A): -1.177 -0.137 0.627 0.752 0.069 0.166 RESID 57 (E): -5.907 0.181 -1.034 -1.471 -0.139 0.055 RESID 58 (I): 1.262 0.180 -1.099 -0.950 -0.201 0.221 RESID 59 (M): -0.643 -0.320 ----- 1.562 0.233 0.123 RESID 60 (P): ----- -0.042 0.242 0.985 -1.317 ----- RESID 61 (S): 0.469 -0.273 0.903 0.599 -0.357 -0.081 RESID 62 (T): -3.801 -0.121 -1.020 -0.716 ----- -0.194 RESID 63 (S): -0.635 -0.079 0.490 -0.444 0.438 0.002 RESID 64 (D): -0.422 -0.356 1.229 0.966 -0.519 -0.208 RESID 65 (S): -3.743 -0.263 0.371 0.715 0.625 -0.670 RESID 66 (S): -4.355 -0.035 ----- 0.608 0.130 -0.539 RESID 67 (P): ----- -0.321 1.119 0.646 -1.240 ----- RESID 68 (S): -2.235 -0.105 -0.391 -0.760 -0.533 -0.364 RESID 69 (I): -1.762 -0.233 0.740 1.443 -0.763 -0.439 RESID 70 (A): -0.536 -0.118 0.029 0.172 0.434 -0.063 RESID 71 (Q): -1.183 -0.175 ----- 0.186 0.476 -0.722 RESID 72 (Y): 0.332 -0.090 1.288 0.954 -0.017 0.829 RESID 73 (F): -2.315 -0.025 0.232 -0.132 -0.951 -0.477 RESID 74 (A): 0.883 -0.239 -0.601 0.551 0.597 0.398 RESID 75 (S): -1.759 -0.187 ----- 1.692 ----- 0.390 RESID 76 (T): -2.360 -0.628 0.205 1.158 ----- 0.520 RESID 77 (M): -1.920 0.014 ----- 0.319 -0.303 0.617 RESID 78 (I): -0.665 -0.166 ----- 0.474 -0.329 0.719 RESID 79 (I): -0.087 -0.026 0.406 1.322 -0.741 0.878 RESID 80 (V): -1.478 0.288 ----- 1.695 0.873 0.172 RESID 81 (G): -0.716 ----- -1.327 0.799 ----- 0.453 RESID 82 (L): -0.413 0.155 -0.533 0.953 0.934 1.018 RESID 83 (S): 0.258 -0.117 ----- 1.646 ----- 0.677 RESID 84 (V): 0.797 -0.217 ----- 1.941 ----- 1.250 RESID 85 (V): -3.466 -0.227 -0.610 1.035 0.319 1.217 RESID 86 (V): -0.915 -0.272 -0.040 0.937 0.822 -0.347 RESID 87 (T): 0.640 -0.229 -1.456 2.823 ----- -0.097 RESID 88 (V): -1.824 -0.069 -0.641 1.461 0.138 0.832 RESID 89 (I): -0.587 0.335 -0.120 -0.820 0.498 1.204 RESID 90 (V): -0.728 0.205 ----- -2.175 ----- 0.243 RESID 91 (L): -1.122 0.248 ----- -1.748 0.149 0.548 RESID 92 (Q): ----- 0.295 -2.739 -1.706 0.498 ----- RESID 93 (Y): 1.475 0.128 -0.292 -0.757 0.086 -0.027 RESID 94 (H): 4.413 0.074 ----- -0.642 -0.018 0.039 RESID 95 (H): -3.206 0.179 ----- -2.659 -0.821 -0.673 RESID 96 (H): ----- -0.070 0.558 -0.288 -2.105 ----- RESID 97 (D): 3.365 -0.143 ----- 0.608 -1.145 0.230 RESID 98 (P): ----- -0.066 0.301 1.511 -0.595 ----- RESID 99 (D): 0.390 -0.078 0.679 -0.160 0.208 -0.229 RESID 100 (G): -1.619 ----- 0.655 0.927 ----- 0.099 RESID 101 (G): 0.831 ----- -0.500 0.471 ----- -0.034 RESID 102 (E): 1.276 -0.194 1.173 1.034 -1.447 0.615 RESID 103 (G): -1.187 ----- 0.293 0.362 ----- -0.366 RESID 104 (G): 0.469 ----- -0.038 0.706 ----- 0.411 RESID 105 (G): -0.571 ----- 1.161 0.763 ----- 0.716 RESID 106 (E): 2.213 -0.401 -0.285 2.421 -3.396 0.302 RESID 107 (G): -0.751 ----- -0.432 -1.007 ----- -0.319 RESID 108 (I): -1.478 0.233 -0.888 0.657 -0.301 0.118 RESID 109 (D): 1.628 -0.154 -1.725 -0.763 -0.378 0.368 RESID 110 (R): -1.666 -0.090 -1.708 0.917 -0.059 0.230 RESID 111 (L): -1.042 -0.228 ----- 0.471 0.137 -0.126 RESID 112 (C): -0.879 0.001 0.931 -0.005 -0.274 0.407 RESID 113 (L): -1.332 0.337 1.340 1.024 0.958 0.604 RESID 114 (M): 3.789 0.067 1.144 0.238 -0.202 0.599 RESID 115 (A): -0.104 -0.108 -1.354 0.666 0.368 1.227 RESID 116 (F): -2.557 -0.020 0.964 2.488 -0.761 1.313 RESID 117 (S): 1.359 0.258 0.356 0.021 ----- -0.634 RESID 118 (V): 2.590 -0.083 2.101 2.225 0.138 1.272 RESID 119 (F): 2.325 -0.085 ----- -0.300 0.060 0.841 RESID 120 (T): ----- -0.095 0.621 1.142 ----- ----- RESID 121 (I): -3.840 -0.046 -1.213 -0.010 -0.239 0.732 RESID 122 (I): 0.909 -0.185 -0.430 2.950 1.118 -0.651 RESID 123 (C): -3.471 0.024 0.793 0.541 0.286 0.388 RESID 124 (T): -0.277 -0.251 ----- 1.673 ----- -0.327 RESID 125 (I): -0.607 -0.232 ----- 2.043 -0.048 0.537 RESID 126 (G): -3.285 ----- -0.115 -0.670 ----- 0.561 RESID 127 (I): 3.004 0.010 0.003 0.072 -0.279 0.447 RESID 128 (L): 1.017 0.184 -1.314 -0.521 0.152 1.016 RESID 129 (M): -0.226 -0.037 -1.677 -0.511 ----- 0.291 RESID 130 (S): -1.682 0.107 -1.084 -0.280 0.202 -0.445 RESID 131 (A): 1.164 0.371 ----- -0.854 1.012 0.214 RESID 132 (P): ----- 0.063 0.901 1.480 -0.973 ----- RESID 133 (N): -6.795 -0.171 1.991 1.758 -1.352 0.037 RESID 134 (F): 0.401 -0.027 0.168 0.439 -0.076 -0.597 RESID 135 (V): -2.212 -0.410 -1.655 0.905 -1.817 -0.209 RESID 136 (E): -0.922 0.139 -1.761 -0.964 -0.091 -0.753 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 120 Average Difference: 0.720 +/- 2.097 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 132 Average Difference: 0.056 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 100 Average Difference: 0.174 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 132 Average Difference: -0.452 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 103 Average Difference: 0.072 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 120 Average Difference: -0.237 +/- 0.492 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.808 -2.777 RESID 5 (E): HA 4.023 4.023 4.088 -0.065 RESID 5 (E): C 178.676 178.676 178.712 -0.036 RESID 5 (E): CA 59.308 59.308 59.061 0.247 RESID 5 (E): CB 29.905 29.905 29.525 0.380 RESID 5 (E): H 7.978 7.978 8.534 -0.556 RESID 6 (E): N 118.528 118.528 119.984 -1.456 RESID 6 (E): HA 4.033 4.033 4.201 -0.168 RESID 6 (E): C 178.335 178.335 179.062 -0.727 RESID 6 (E): CA 59.526 59.526 59.124 0.402 RESID 6 (E): CB 29.739 29.739 28.986 0.753 RESID 6 (E): H 8.159 8.159 8.462 -0.303 RESID 7 (L): N 119.046 119.046 120.100 -1.054 RESID 7 (L): HA 4.019 4.019 4.147 -0.128 RESID 7 (L): C 178.172 178.172 178.546 -0.374 RESID 7 (L): CA 58.024 58.024 57.822 0.202 RESID 7 (L): CB 41.907 41.907 41.833 0.074 RESID 7 (L): H 7.859 7.859 7.994 -0.135 RESID 8 (Y): N 117.575 117.575 117.952 -0.377 RESID 8 (Y): HA 4.097 4.097 4.127 -0.030 RESID 8 (Y): C 177.996 177.996 178.003 -0.007 RESID 8 (Y): CA 60.965 60.965 61.779 -0.814 RESID 8 (Y): CB 38.223 38.223 37.836 0.387 RESID 8 (Y): H 7.983 7.983 8.050 -0.067 RESID 9 (Y): N 119.102 119.102 121.011 -1.909 RESID 9 (Y): HA 4.131 4.131 4.093 0.038 RESID 9 (Y): C 178.111 178.111 178.049 0.062 RESID 9 (Y): CA 61.429 61.429 62.026 -0.597 RESID 9 (Y): CB 38.322 38.322 38.426 -0.104 RESID 9 (Y): H 8.262 8.262 8.538 -0.276 RESID 10 (G): N 105.758 105.758 105.989 -0.231 RESID 10 (G): C 175.281 175.281 175.786 -0.505 RESID 10 (G): CA 47.308 47.308 46.692 0.616 RESID 10 (G): H 8.395 8.395 7.913 0.482 RESID 11 (L): N 121.046 121.046 122.310 -1.264 RESID 11 (L): HA 4.029 4.029 3.938 0.091 RESID 11 (L): C 177.943 177.943 178.274 -0.331 RESID 11 (L): CA 58.259 58.259 57.791 0.468 RESID 11 (L): CB 41.896 41.896 41.986 -0.090 RESID 11 (L): H 8.496 8.496 7.904 0.592 RESID 12 (N): N 115.257 115.257 116.503 -1.246 RESID 12 (N): HA 4.351 4.351 4.393 -0.042 RESID 12 (N): C 175.617 175.617 177.403 -1.786 RESID 12 (N): CA 56.044 56.044 56.067 -0.023 RESID 12 (N): CB 39.643 39.643 38.566 1.077 RESID 12 (N): H 7.867 7.867 8.371 -0.504 RESID 13 (L): N 115.485 115.485 117.831 -2.346 RESID 13 (L): HA 4.381 4.381 4.359 0.022 RESID 13 (L): C 177.603 177.603 178.153 -0.550 RESID 13 (L): CA 56.297 56.297 56.743 -0.446 RESID 13 (L): CB 42.221 42.221 42.496 -0.275 RESID 13 (L): H 7.405 7.405 7.429 -0.024 RESID 14 (L): N 121.588 121.588 120.806 0.782 RESID 14 (L): HA 4.229 4.229 4.072 0.157 RESID 14 (L): CA 56.314 56.314 57.575 -1.261 RESID 14 (L): CB 42.156 42.156 41.639 0.517 RESID 14 (L): H 8.152 8.152 7.753 0.399 RESID 15 (I): N 124.062 124.062 121.162 2.900 RESID 15 (I): HA 3.505 3.505 3.775 -0.270 RESID 15 (I): CA 65.938 65.938 67.174 -1.236 RESID 15 (I): CB 37.441 37.441 35.187 2.254 RESID 15 (I): H 8.053 8.053 7.834 0.219 RESID 16 (P): HA 4.110 4.110 4.308 -0.198 RESID 16 (P): C 177.481 177.481 178.867 -1.386 RESID 16 (P): CA 66.636 66.636 65.680 0.957 RESID 16 (P): CB 31.007 31.007 30.936 0.071 RESID 17 (C): N 113.246 113.246 117.772 -4.526 RESID 17 (C): HA 3.931 3.931 4.008 -0.077 RESID 17 (C): C 177.471 177.471 176.609 0.862 RESID 17 (C): CA 64.467 64.467 63.056 1.411 RESID 17 (C): CB 26.898 26.898 26.417 0.481 RESID 17 (C): H 7.212 7.212 7.492 -0.280 RESID 18 (V): N 121.584 121.584 119.366 2.218 RESID 18 (V): HA 3.549 3.549 3.763 -0.214 RESID 18 (V): CA 66.975 66.975 66.487 0.488 RESID 18 (V): CB 31.769 31.769 31.955 -0.186 RESID 18 (V): H 8.430 8.430 7.954 0.476 RESID 19 (L): N 121.697 121.697 121.616 0.081 RESID 19 (L): HA 3.958 3.958 3.966 -0.008 RESID 19 (L): C 178.109 178.109 178.374 -0.265 RESID 19 (L): CA 58.271 58.271 58.281 -0.009 RESID 19 (L): CB 41.971 41.971 41.745 0.226 RESID 19 (L): H 8.236 8.236 7.529 0.707 RESID 20 (I): N 116.592 116.592 118.386 -1.794 RESID 20 (I): HA 3.617 3.617 3.497 0.120 RESID 20 (I): C 176.990 176.990 178.148 -1.158 RESID 20 (I): CA 65.162 65.162 65.900 -0.738 RESID 20 (I): CB 37.441 37.441 37.401 0.040 RESID 20 (I): H 8.316 8.316 8.448 -0.132 RESID 21 (S): N 115.835 115.835 115.652 0.183 RESID 21 (S): HA 4.054 4.054 4.121 -0.067 RESID 21 (S): C 176.114 176.114 176.670 -0.556 RESID 21 (S): CA 63.600 63.600 61.986 1.614 RESID 21 (S): H 7.764 7.764 7.833 -0.069 RESID 22 (A): N 122.587 122.587 125.253 -2.666 RESID 22 (A): HA 3.957 3.957 3.996 -0.039 RESID 22 (A): CA 56.071 56.071 55.185 0.886 RESID 22 (A): CB 18.245 18.245 18.450 -0.205 RESID 22 (A): H 8.242 8.242 7.869 0.373 RESID 23 (L): HA 3.934 3.934 3.998 -0.064 RESID 23 (L): CA 58.245 58.245 57.638 0.607 RESID 24 (A): N 119.601 119.601 121.388 -1.787 RESID 24 (A): HA 3.945 3.945 4.038 -0.093 RESID 24 (A): C 178.759 178.759 179.613 -0.854 RESID 24 (A): CA 55.452 55.452 54.949 0.503 RESID 24 (A): CB 18.309 18.309 18.279 0.030 RESID 24 (A): H 8.324 8.324 8.448 -0.124 RESID 25 (L): N 116.470 116.470 120.774 -4.304 RESID 25 (L): HA 3.955 3.955 4.146 -0.191 RESID 25 (L): C 178.370 178.370 178.639 -0.269 RESID 25 (L): CA 58.173 58.173 58.288 -0.114 RESID 25 (L): CB 41.952 41.952 42.064 -0.112 RESID 25 (L): H 8.063 8.063 7.729 0.334 RESID 26 (L): N 112.846 112.846 119.035 -6.189 RESID 26 (L): HA 4.048 4.048 3.991 0.057 RESID 26 (L): C 178.264 178.264 179.133 -0.869 RESID 26 (L): CA 58.232 58.232 58.356 -0.124 RESID 26 (L): CB 42.116 42.116 41.809 0.306 RESID 26 (L): H 8.096 8.096 7.563 0.533 RESID 27 (V): N 114.825 114.825 117.449 -2.624 RESID 27 (V): HA 3.560 3.560 3.672 -0.112 RESID 27 (V): CA 66.180 66.180 65.646 0.534 RESID 27 (V): CB 31.662 31.662 31.138 0.524 RESID 27 (V): H 7.901 7.901 7.320 0.581 RESID 28 (F): N 116.056 116.056 119.610 -3.554 RESID 28 (F): HA 4.268 4.268 4.133 0.135 RESID 28 (F): C 176.498 176.498 177.113 -0.615 RESID 28 (F): CA 60.731 60.731 62.008 -1.277 RESID 28 (F): CB 38.365 38.365 38.690 -0.325 RESID 28 (F): H 7.951 7.951 8.044 -0.093 RESID 29 (L): N 116.753 116.753 116.141 0.612 RESID 29 (L): HA 4.335 4.335 4.275 0.060 RESID 29 (L): C 176.971 176.971 176.682 0.289 RESID 29 (L): CA 55.598 55.598 56.390 -0.792 RESID 29 (L): CB 41.956 41.956 42.689 -0.733 RESID 29 (L): H 7.923 7.923 7.598 0.325 RESID 30 (L): N 119.945 119.945 117.219 2.726 RESID 30 (L): HA 4.419 4.419 4.820 -0.401 RESID 30 (L): CA 54.251 54.251 51.895 2.357 RESID 30 (L): CB 41.985 41.985 42.153 -0.168 RESID 30 (L): H 7.463 7.463 7.170 0.293 RESID 31 (P): HA 4.483 4.483 4.495 -0.012 RESID 31 (P): C 176.353 176.353 175.810 0.543 RESID 31 (P): CA 63.133 63.133 62.566 0.567 RESID 31 (P): CB 31.189 31.189 30.587 0.602 RESID 32 (A): N 123.652 123.652 125.253 -1.601 RESID 32 (A): HA 4.242 4.242 4.432 -0.190 RESID 32 (A): C 177.196 177.196 176.092 1.104 RESID 32 (A): CA 52.857 52.857 50.923 1.934 RESID 32 (A): CB 19.335 19.335 21.481 -2.146 RESID 32 (A): H 8.195 8.195 7.564 0.631 RESID 33 (D): N 118.001 118.001 119.154 -1.153 RESID 33 (D): HA 4.553 4.553 4.738 -0.185 RESID 33 (D): C 176.625 176.625 176.135 0.490 RESID 33 (D): CA 54.352 54.352 54.797 -0.445 RESID 33 (D): CB 41.214 41.214 40.416 0.798 RESID 33 (D): H 8.239 8.239 8.369 -0.130 RESID 34 (S): N 115.720 115.720 115.046 0.674 RESID 34 (S): HA 4.293 4.293 4.584 -0.291 RESID 34 (S): C 175.478 175.478 175.188 0.290 RESID 34 (S): CA 60.288 60.288 59.255 1.033 RESID 34 (S): CB 63.500 63.500 64.079 -0.579 RESID 34 (S): H 8.172 8.172 8.066 0.106 RESID 35 (G): N 109.872 109.872 108.662 1.210 RESID 35 (G): C 175.245 175.245 175.248 -0.003 RESID 35 (G): CA 46.463 46.463 45.002 1.461 RESID 35 (G): H 8.473 8.473 7.852 0.621 RESID 36 (E): N 121.668 121.668 121.649 0.019 RESID 36 (E): HA 4.185 4.185 3.912 0.273 RESID 36 (E): CA 58.361 58.361 60.105 -1.744 RESID 36 (E): CB 29.664 29.664 29.549 0.115 RESID 36 (E): H 8.240 8.240 8.605 -0.365 RESID 37 (K): N 124.380 124.380 118.349 6.031 RESID 37 (K): HA 3.934 3.934 4.019 -0.085 RESID 37 (K): CA 58.205 58.205 59.137 -0.932 RESID 37 (K): CB 31.843 31.843 31.936 -0.094 RESID 37 (K): H 8.433 8.433 8.411 0.022 RESID 38 (I): N 116.747 116.747 117.312 -0.565 RESID 38 (I): HA 3.696 3.696 3.836 -0.140 RESID 38 (I): CA 64.800 64.800 63.152 1.648 RESID 38 (I): CB 37.774 37.774 37.151 0.623 RESID 38 (I): H 8.249 8.249 7.089 1.160 RESID 39 (S): N 115.805 115.805 117.195 -1.390 RESID 39 (S): HA 4.027 4.027 4.120 -0.093 RESID 39 (S): C 176.123 176.123 176.978 -0.855 RESID 39 (S): CA 63.514 63.514 62.251 1.264 RESID 39 (S): H 8.136 8.136 8.477 -0.341 RESID 40 (L): N 121.327 121.327 120.272 1.055 RESID 40 (L): HA 3.966 3.966 4.061 -0.095 RESID 40 (L): C 178.392 178.392 178.920 -0.528 RESID 40 (L): CA 58.256 58.256 57.244 1.012 RESID 40 (L): CB 41.909 41.909 41.075 0.834 RESID 40 (L): H 8.228 8.228 7.925 0.303 RESID 41 (G): N 107.044 107.044 108.809 -1.765 RESID 41 (G): CA 48.005 48.005 47.145 0.860 RESID 41 (G): H 8.482 8.482 7.724 0.758 RESID 42 (I): HA 3.661 3.661 3.963 -0.302 RESID 42 (I): CA 65.217 65.217 63.320 1.897 RESID 43 (T): N 117.322 117.322 117.633 -0.311 RESID 43 (T): HA 3.625 3.625 3.997 -0.372 RESID 43 (T): C 175.995 175.995 176.507 -0.512 RESID 43 (T): CA 68.666 68.666 67.751 0.915 RESID 43 (T): H 8.011 8.011 7.598 0.413 RESID 44 (V): N 123.833 123.833 119.815 4.018 RESID 44 (V): HA 3.569 3.569 3.815 -0.246 RESID 44 (V): C 178.191 178.191 177.708 0.483 RESID 44 (V): CA 67.248 67.248 65.588 1.660 RESID 44 (V): CB 31.576 31.576 30.701 0.875 RESID 44 (V): H 8.278 8.278 8.338 -0.060 RESID 45 (L): N 118.865 118.865 121.453 -2.588 RESID 45 (L): HA 4.048 4.048 4.113 -0.065 RESID 45 (L): C 180.075 180.075 178.535 1.540 RESID 45 (L): CA 58.717 58.717 58.053 0.664 RESID 45 (L): CB 41.974 41.974 41.888 0.086 RESID 45 (L): H 8.038 8.038 7.357 0.681 RESID 46 (L): N 120.099 120.099 118.823 1.276 RESID 46 (L): HA 3.982 3.982 3.894 0.088 RESID 46 (L): C 178.433 178.433 178.821 -0.388 RESID 46 (L): CA 58.396 58.396 58.127 0.269 RESID 46 (L): CB 41.968 41.968 41.813 0.155 RESID 46 (L): H 8.887 8.887 8.429 0.458 RESID 47 (S): N 115.346 115.346 114.484 0.862 RESID 47 (S): HA 4.046 4.046 4.337 -0.291 RESID 47 (S): CA 63.653 63.653 61.542 2.111 RESID 47 (S): CB 63.274 63.274 63.195 0.079 RESID 47 (S): H 8.128 8.128 8.030 0.098 RESID 48 (L): HA 3.956 3.956 4.297 -0.341 RESID 48 (L): C 178.008 178.008 178.242 -0.234 RESID 48 (L): CA 58.397 58.397 57.719 0.678 RESID 48 (L): CB 41.888 41.888 41.289 0.599 RESID 49 (T): N 115.799 115.799 114.198 1.601 RESID 49 (T): HA 3.725 3.725 4.026 -0.301 RESID 49 (T): C 175.952 175.952 176.821 -0.869 RESID 49 (T): CA 68.782 68.782 66.393 2.389 RESID 49 (T): H 8.267 8.267 7.785 0.482 RESID 50 (V): N 118.667 118.667 120.868 -2.201 RESID 50 (V): HA 3.511 3.511 3.812 -0.301 RESID 50 (V): C 177.285 177.285 177.799 -0.514 RESID 50 (V): CA 67.360 67.360 65.611 1.749 RESID 50 (V): CB 31.662 31.662 31.248 0.414 RESID 50 (V): H 8.178 8.178 7.603 0.575 RESID 51 (F): N 118.529 118.529 119.982 -1.453 RESID 51 (F): HA 4.150 4.150 4.099 0.051 RESID 51 (F): C 177.051 177.051 177.790 -0.739 RESID 51 (F): CA 61.907 61.907 62.696 -0.789 RESID 51 (F): H 8.255 8.255 8.240 0.015 RESID 52 (M): N 116.331 116.331 119.370 -3.039 RESID 52 (M): HA 4.128 4.128 3.799 0.329 RESID 52 (M): C 178.115 178.115 177.949 0.166 RESID 52 (M): CA 58.882 58.882 59.551 -0.669 RESID 52 (M): CB 31.930 31.930 32.652 -0.722 RESID 52 (M): H 8.408 8.408 8.721 -0.313 RESID 53 (L): N 119.984 119.984 119.672 0.312 RESID 53 (L): HA 3.975 3.975 4.024 -0.049 RESID 53 (L): C 178.244 178.244 179.228 -0.984 RESID 53 (L): CA 58.144 58.144 57.941 0.203 RESID 53 (L): CB 42.116 42.116 41.520 0.596 RESID 53 (L): H 8.099 8.099 7.628 0.471 RESID 54 (L): N 118.145 118.145 120.244 -2.099 RESID 54 (L): HA 3.978 3.978 3.984 -0.006 RESID 54 (L): C 178.026 178.026 178.987 -0.961 RESID 54 (L): CA 58.259 58.259 58.498 -0.239 RESID 54 (L): CB 42.116 42.116 42.069 0.047 RESID 54 (L): H 8.040 8.040 7.475 0.565 RESID 55 (V): N 117.236 117.236 118.617 -1.381 RESID 55 (V): HA 3.422 3.422 3.663 -0.241 RESID 55 (V): C 177.370 177.370 178.265 -0.895 RESID 55 (V): CA 66.793 66.793 66.143 0.650 RESID 55 (V): CB 31.930 31.930 30.988 0.943 RESID 55 (V): H 8.061 8.061 7.816 0.245 RESID 56 (A): N 119.488 119.488 121.001 -1.513 RESID 56 (A): HA 3.953 3.953 4.130 -0.177 RESID 56 (A): C 178.769 178.769 178.655 0.114 RESID 56 (A): CA 54.712 54.712 54.068 0.644 RESID 56 (A): CB 18.659 18.659 18.599 0.060 RESID 56 (A): H 7.961 7.961 8.111 -0.150 RESID 57 (E): N 113.390 113.390 118.788 -5.398 RESID 57 (E): HA 4.263 4.263 4.065 0.198 RESID 57 (E): C 177.300 177.300 178.417 -1.117 RESID 57 (E): CA 57.203 57.203 58.825 -1.621 RESID 57 (E): CB 29.578 29.578 29.782 -0.204 RESID 57 (E): H 7.618 7.618 7.561 0.057 RESID 58 (I): N 113.877 113.877 113.463 0.414 RESID 58 (I): HA 4.176 4.176 3.985 0.191 RESID 58 (I): C 175.556 175.556 176.668 -1.112 RESID 58 (I): CA 61.911 61.911 62.630 -0.719 RESID 58 (I): CB 38.515 38.515 38.294 0.221 RESID 58 (I): H 7.676 7.676 7.456 0.220 RESID 59 (M): N 120.029 120.029 120.518 -0.489 RESID 59 (M): HA 4.567 4.567 4.744 -0.177 RESID 59 (M): CA 54.317 54.317 53.326 0.991 RESID 59 (M): CB 33.005 33.005 32.942 0.063 RESID 59 (M): H 7.640 7.640 7.422 0.218 RESID 60 (P): HA 4.465 4.465 4.515 -0.050 RESID 60 (P): C 176.874 176.874 175.794 1.080 RESID 60 (P): CA 63.525 63.525 62.710 0.815 RESID 60 (P): CB 31.232 31.232 32.595 -1.363 RESID 61 (S): N 115.199 115.199 114.625 0.574 RESID 61 (S): HA 4.476 4.476 4.651 -0.175 RESID 61 (S): C 174.979 174.979 173.986 0.993 RESID 61 (S): CA 58.527 58.527 58.532 -0.005 RESID 61 (S): CB 63.554 63.554 62.705 0.849 RESID 61 (S): H 8.313 8.313 8.293 0.020 RESID 62 (T): N 114.342 114.342 117.636 -3.294 RESID 62 (T): HA 4.407 4.407 4.658 -0.251 RESID 62 (T): C 174.765 174.765 174.968 -0.203 RESID 62 (T): CA 61.995 61.995 61.792 0.203 RESID 62 (T): H 8.023 8.023 8.256 -0.233 RESID 63 (S): N 116.548 116.548 114.356 2.192 RESID 63 (S): HA 4.404 4.404 4.511 -0.107 RESID 63 (S): C 174.351 174.351 173.539 0.812 RESID 63 (S): CA 58.748 58.748 58.319 0.429 RESID 63 (S): CB 63.992 63.992 63.898 0.094 RESID 63 (S): H 8.190 8.190 7.686 0.504 RESID 64 (D): N 121.604 121.604 124.009 -2.405 RESID 64 (D): HA 4.504 4.504 4.904 -0.400 RESID 64 (D): C 176.016 176.016 175.602 0.414 RESID 64 (D): CA 54.587 54.587 53.856 0.731 RESID 64 (D): CB 41.293 41.293 41.384 -0.091 RESID 64 (D): H 8.166 8.166 8.469 -0.303 RESID 65 (S): N 114.720 114.720 114.800 -0.080 RESID 65 (S): HA 4.429 4.429 4.450 -0.021 RESID 65 (S): C 174.398 174.398 174.310 0.088 RESID 65 (S): CA 58.612 58.612 58.426 0.186 RESID 65 (S): CB 63.992 63.992 64.981 -0.989 RESID 65 (S): H 8.022 8.022 7.702 0.320 RESID 66 (S): N 117.939 117.939 116.561 1.378 RESID 66 (S): HA 4.684 4.684 4.794 -0.110 RESID 66 (S): CA 57.401 57.401 56.897 0.505 RESID 66 (S): CB 64.027 64.027 63.289 0.738 RESID 66 (S): H 8.149 8.149 8.371 -0.222 RESID 67 (P): HA 4.373 4.373 4.539 -0.166 RESID 67 (P): C 177.094 177.094 176.402 0.692 RESID 67 (P): CA 63.920 63.920 62.965 0.955 RESID 67 (P): CB 31.275 31.275 31.508 -0.233 RESID 68 (S): N 115.315 115.315 120.850 -5.535 RESID 68 (S): HA 4.437 4.437 4.422 0.015 RESID 68 (S): C 175.206 175.206 176.120 -0.914 RESID 68 (S): CA 58.830 58.830 60.592 -1.762 RESID 68 (S): CB 63.768 63.768 63.570 0.198 RESID 68 (S): H 8.083 8.083 8.327 -0.244 RESID 69 (I): N 122.021 122.021 122.598 -0.577 RESID 69 (I): HA 3.947 3.947 4.027 -0.080 RESID 69 (I): C 177.493 177.493 176.919 0.574 RESID 69 (I): CA 64.525 64.525 63.286 1.238 RESID 69 (I): CB 37.602 37.602 38.159 -0.557 RESID 69 (I): H 8.452 8.452 8.660 -0.208 RESID 70 (A): N 122.217 122.217 122.401 -0.184 RESID 70 (A): HA 3.964 3.964 4.030 -0.066 RESID 70 (A): C 179.564 179.564 179.257 0.307 RESID 70 (A): CA 55.603 55.603 55.365 0.238 RESID 70 (A): CB 18.255 18.255 18.067 0.188 RESID 70 (A): H 8.286 8.286 8.250 0.036 RESID 71 (Q): N 116.578 116.578 118.452 -1.874 RESID 71 (Q): HA 3.954 3.954 4.061 -0.107 RESID 71 (Q): CA 59.229 59.229 59.074 0.155 RESID 71 (Q): CB 28.648 28.648 28.455 0.193 RESID 71 (Q): H 7.934 7.934 8.214 -0.280 RESID 72 (Y): N 120.219 120.219 119.312 0.907 RESID 72 (Y): HA 4.191 4.191 4.224 -0.033 RESID 72 (Y): C 179.414 179.414 178.205 1.209 RESID 72 (Y): CA 61.653 61.653 61.658 -0.005 RESID 72 (Y): CB 38.376 38.376 38.587 -0.211 RESID 72 (Y): H 8.240 8.240 7.649 0.591 RESID 73 (F): N 118.274 118.274 119.906 -1.632 RESID 73 (F): HA 4.168 4.168 4.200 -0.032 RESID 73 (F): C 177.647 177.647 177.152 0.495 RESID 73 (F): CA 61.315 61.315 61.470 -0.155 RESID 73 (F): CB 38.365 38.365 39.302 -0.937 RESID 73 (F): H 8.366 8.366 8.735 -0.369 RESID 74 (A): N 121.474 121.474 121.393 0.081 RESID 74 (A): HA 3.861 3.861 4.096 -0.235 RESID 74 (A): C 179.197 179.197 179.685 -0.488 RESID 74 (A): CA 55.902 55.902 55.317 0.585 RESID 74 (A): CB 18.689 18.689 18.128 0.561 RESID 74 (A): H 8.576 8.576 8.274 0.302 RESID 75 (S): N 111.824 111.824 113.450 -1.626 RESID 75 (S): HA 4.009 4.009 4.102 -0.093 RESID 75 (S): CA 63.448 63.448 61.463 1.985 RESID 75 (S): H 8.232 8.232 7.839 0.393 RESID 76 (T): N 115.733 115.733 118.247 -2.514 RESID 76 (T): HA 3.444 3.444 4.107 -0.663 RESID 76 (T): C 176.476 176.476 176.149 0.327 RESID 76 (T): CA 67.971 67.971 66.886 1.085 RESID 76 (T): H 8.184 8.184 7.671 0.513 RESID 77 (M): N 119.747 119.747 121.489 -1.742 RESID 77 (M): HA 4.054 4.054 4.065 -0.011 RESID 77 (M): CA 59.326 59.326 58.432 0.894 RESID 77 (M): CB 31.995 31.995 32.147 -0.152 RESID 77 (M): H 8.169 8.169 7.571 0.598 RESID 78 (I): N 119.328 119.328 119.973 -0.645 RESID 78 (I): HA 3.478 3.478 3.640 -0.162 RESID 78 (I): CA 65.845 65.845 65.300 0.545 RESID 78 (I): CB 37.387 37.387 37.636 -0.249 RESID 78 (I): H 8.203 8.203 7.436 0.767 RESID 79 (I): N 119.686 119.686 119.877 -0.191 RESID 79 (I): HA 3.686 3.686 3.670 0.016 RESID 79 (I): C 178.115 178.115 177.857 0.258 RESID 79 (I): CA 66.007 66.007 64.749 1.258 RESID 79 (I): CB 37.386 37.386 37.969 -0.583 RESID 79 (I): H 8.162 8.162 7.305 0.857 RESID 80 (V): N 118.126 118.126 119.151 -1.025 RESID 80 (V): HA 3.675 3.675 3.857 -0.182 RESID 80 (V): CA 67.149 67.149 66.878 0.271 RESID 80 (V): CB 31.511 31.511 31.511 0.000 RESID 80 (V): H 8.425 8.425 8.165 0.260 RESID 81 (G): N 107.212 107.212 108.390 -1.178 RESID 81 (G): C 174.948 174.948 176.002 -1.054 RESID 81 (G): CA 48.004 48.004 47.129 0.875 RESID 81 (G): H 8.672 8.672 7.985 0.687 RESID 82 (L): N 120.130 120.130 120.822 -0.692 RESID 82 (L): HA 4.027 4.027 3.908 0.119 RESID 82 (L): C 178.413 178.413 178.740 -0.327 RESID 82 (L): CA 58.221 58.221 57.228 0.993 RESID 82 (L): CB 42.275 42.275 41.452 0.823 RESID 82 (L): H 8.692 8.692 7.825 0.867 RESID 83 (S): N 115.749 115.749 115.212 0.537 RESID 83 (S): HA 4.034 4.034 4.137 -0.103 RESID 83 (S): CA 63.693 63.693 61.623 2.070 RESID 83 (S): H 8.132 8.132 7.545 0.587 RESID 84 (V): N 121.493 121.493 121.636 -0.143 RESID 84 (V): HA 3.558 3.558 3.786 -0.228 RESID 84 (V): CA 67.677 67.677 65.754 1.923 RESID 84 (V): H 8.689 8.689 7.531 1.158 RESID 85 (V): N 116.720 116.720 119.141 -2.421 RESID 85 (V): HA 3.441 3.441 3.777 -0.336 RESID 85 (V): C 177.476 177.476 177.844 -0.368 RESID 85 (V): CA 67.544 67.544 65.775 1.769 RESID 85 (V): CB 31.383 31.383 30.532 0.852 RESID 85 (V): H 8.454 8.454 7.461 0.993 RESID 86 (V): N 118.694 118.694 118.391 0.303 RESID 86 (V): HA 3.358 3.358 3.809 -0.451 RESID 86 (V): C 177.915 177.915 177.879 0.036 RESID 86 (V): CA 67.618 67.618 65.799 1.819 RESID 86 (V): CB 31.823 31.823 30.909 0.914 RESID 86 (V): H 7.899 7.899 7.598 0.301 RESID 87 (T): N 115.939 115.939 113.768 2.171 RESID 87 (T): HA 3.614 3.614 4.105 -0.491 RESID 87 (T): C 175.144 175.144 176.580 -1.436 RESID 87 (T): CA 68.841 68.841 66.078 2.763 RESID 87 (T): H 7.771 7.771 7.483 0.288 RESID 88 (V): N 119.727 119.727 119.817 -0.090 RESID 88 (V): HA 3.510 3.510 3.606 -0.096 RESID 88 (V): C 177.125 177.125 177.648 -0.523 RESID 88 (V): CA 67.571 67.571 65.871 1.700 RESID 88 (V): CB 31.587 31.587 30.812 0.775 RESID 88 (V): H 8.106 8.106 8.008 0.098 RESID 89 (I): N 119.106 119.106 120.937 -1.831 RESID 89 (I): HA 3.971 3.971 3.710 0.261 RESID 89 (I): C 177.874 177.874 177.961 -0.087 RESID 89 (I): CA 64.454 64.454 65.070 -0.616 RESID 89 (I): CB 37.881 37.881 37.786 0.095 RESID 89 (I): H 8.406 8.406 7.257 1.149 RESID 90 (V): N 118.919 118.919 118.509 0.410 RESID 90 (V): HA 3.825 3.825 3.720 0.105 RESID 90 (V): CA 64.469 64.469 66.481 -2.012 RESID 90 (V): H 8.144 8.144 7.516 0.628 RESID 91 (L): N 120.214 120.214 120.422 -0.208 RESID 91 (L): HA 4.276 4.276 4.254 0.022 RESID 91 (L): CA 56.450 56.450 57.357 -0.907 RESID 91 (L): CB 42.156 42.156 41.962 0.194 RESID 91 (L): H 8.103 8.103 8.164 -0.061 RESID 92 (Q): HA 4.218 4.218 4.034 0.184 RESID 92 (Q): C 175.901 175.901 178.189 -2.288 RESID 92 (Q): CA 57.581 57.581 58.615 -1.034 RESID 92 (Q): CB 29.610 29.610 28.734 0.876 RESID 93 (Y): N 119.718 119.718 116.605 3.113 RESID 93 (Y): HA 4.349 4.349 4.398 -0.049 RESID 93 (Y): C 176.629 176.629 175.192 1.437 RESID 93 (Y): CA 59.972 59.972 59.652 0.320 RESID 93 (Y): CB 39.004 39.004 39.328 -0.324 RESID 93 (Y): H 8.100 8.100 7.773 0.327 RESID 94 (H): N 122.371 122.371 118.601 3.770 RESID 94 (H): HA 4.572 4.572 4.358 0.214 RESID 94 (H): CA 56.222 56.222 57.003 -0.781 RESID 94 (H): CB 29.778 29.778 28.052 1.726 RESID 94 (H): H 8.060 8.060 7.806 0.254 RESID 95 (H): N 121.349 121.349 122.462 -1.113 RESID 95 (H): HA 4.550 4.550 4.287 0.263 RESID 95 (H): CA 56.096 56.096 56.658 -0.562 RESID 95 (H): CB 29.769 29.769 29.830 -0.061 RESID 95 (H): H 8.232 8.232 8.806 -0.574 RESID 96 (H): HA 4.558 4.558 4.813 -0.255 RESID 96 (H): C 173.576 173.576 173.797 -0.221 RESID 96 (H): CA 55.461 55.461 55.258 0.202 RESID 96 (H): CB 29.778 29.778 30.305 -0.527 RESID 97 (D): N 123.696 123.696 120.948 2.748 RESID 97 (D): HA 4.826 4.826 4.854 -0.028 RESID 97 (D): CA 52.867 52.867 52.241 0.626 RESID 97 (D): CB 41.132 41.132 42.072 -0.940 RESID 97 (D): H 8.285 8.285 8.227 0.058 RESID 98 (P): HA 4.370 4.370 4.449 -0.079 RESID 98 (P): C 176.796 176.796 176.211 0.585 RESID 98 (P): CA 64.012 64.012 64.320 -0.308 RESID 98 (P): CB 31.823 31.823 32.238 -0.415 RESID 99 (D): N 119.137 119.137 117.584 1.553 RESID 99 (D): HA 4.601 4.601 4.792 -0.191 RESID 99 (D): C 176.763 176.763 175.434 1.329 RESID 99 (D): CA 54.341 54.341 52.884 1.457 RESID 99 (D): CB 41.050 41.050 42.983 -1.933 RESID 99 (D): H 8.259 8.259 7.791 0.468 RESID 100 (G): N 108.744 108.744 108.063 0.681 RESID 100 (G): C 175.056 175.056 174.756 0.300 RESID 100 (G): CA 45.867 45.867 44.940 0.927 RESID 100 (G): H 8.155 8.155 8.275 -0.120 RESID 101 (G): N 108.800 108.800 110.937 -2.137 RESID 101 (G): C 174.526 174.526 174.306 0.220 RESID 101 (G): CA 45.784 45.784 45.226 0.558 RESID 101 (G): H 8.317 8.317 8.226 0.091 RESID 102 (E): N 120.334 120.334 118.733 1.601 RESID 102 (E): HA 4.295 4.295 4.293 0.002 RESID 102 (E): C 177.160 177.160 177.463 -0.303 RESID 102 (E): CA 56.936 56.936 56.739 0.197 RESID 102 (E): CB 30.003 30.003 30.063 -0.060 RESID 102 (E): H 8.355 8.355 8.208 0.147 RESID 103 (G): N 109.395 109.395 108.004 1.391 RESID 103 (G): C 174.905 174.905 173.250 1.655 RESID 103 (G): CA 45.673 45.673 44.670 1.003 RESID 103 (G): H 8.446 8.446 7.864 0.582 RESID 104 (G): N 108.542 108.542 109.258 -0.716 RESID 104 (G): C 174.905 174.905 174.061 0.844 RESID 104 (G): CA 45.641 45.641 45.435 0.206 RESID 104 (G): H 8.235 8.235 8.330 -0.095 RESID 105 (G): N 108.542 108.542 112.456 -3.914 RESID 105 (G): C 174.526 174.526 174.047 0.479 RESID 105 (G): CA 45.653 45.653 45.540 0.113 RESID 105 (G): H 8.235 8.235 8.533 -0.298 RESID 106 (E): N 120.310 120.310 123.424 -3.114 RESID 106 (E): HA 4.251 4.251 4.726 -0.475 RESID 106 (E): C 177.363 177.363 176.932 0.431 RESID 106 (E): CA 57.441 57.441 55.424 2.017 RESID 106 (E): CB 29.610 29.610 32.563 -2.953 RESID 106 (E): H 8.380 8.380 7.809 0.571 RESID 107 (G): N 108.339 108.339 110.650 -2.311 RESID 107 (G): C 175.755 175.755 176.128 -0.373 RESID 107 (G): CA 46.427 46.427 46.673 -0.246 RESID 107 (G): H 8.317 8.317 8.928 -0.611 RESID 108 (I): N 120.595 120.595 121.876 -1.281 RESID 108 (I): HA 3.949 3.949 3.749 0.200 RESID 108 (I): C 176.816 176.816 177.199 -0.383 RESID 108 (I): CA 65.522 65.522 64.820 0.702 RESID 108 (I): CB 37.484 37.484 37.490 -0.006 RESID 108 (I): H 8.099 8.099 8.172 -0.073 RESID 109 (D): N 121.592 121.592 118.892 2.700 RESID 109 (D): HA 4.317 4.317 4.568 -0.251 RESID 109 (D): C 176.972 176.972 179.005 -2.033 RESID 109 (D): CA 57.157 57.157 57.541 -0.384 RESID 109 (D): CB 39.868 39.868 39.868 -0.000 RESID 109 (D): H 8.234 8.234 8.569 -0.335 RESID 110 (R): N 118.062 118.062 120.632 -2.570 RESID 110 (R): HA 4.014 4.014 4.049 -0.035 RESID 110 (R): C 176.625 176.625 178.664 -2.039 RESID 110 (R): CA 59.739 59.739 58.943 0.796 RESID 110 (R): CB 30.115 30.115 30.243 -0.128 RESID 110 (R): H 7.788 7.788 7.334 0.454 RESID 111 (L): N 120.157 120.157 120.705 -0.548 RESID 111 (L): HA 3.941 3.941 3.921 0.020 RESID 111 (L): CA 58.442 58.442 58.244 0.198 RESID 111 (L): CB 41.974 41.974 42.079 -0.105 RESID 111 (L): H 7.966 7.966 8.538 -0.572 RESID 112 (C): N 116.886 116.886 116.809 0.077 RESID 112 (C): HA 4.047 4.047 4.027 0.020 RESID 112 (C): C 177.817 177.817 176.600 1.217 RESID 112 (C): CA 64.614 64.614 64.127 0.487 RESID 112 (C): CB 27.053 27.053 26.912 0.141 RESID 112 (C): H 8.405 8.405 7.702 0.703 RESID 113 (L): N 119.564 119.564 121.901 -2.337 RESID 113 (L): HA 4.059 4.059 3.513 0.546 RESID 113 (L): C 179.889 179.889 178.146 1.743 RESID 113 (L): CA 58.510 58.510 58.355 0.155 RESID 113 (L): CB 41.909 41.909 41.794 0.115 RESID 113 (L): H 8.165 8.165 7.226 0.939 RESID 114 (M): N 120.780 120.780 118.343 2.437 RESID 114 (M): HA 4.058 4.058 4.001 0.057 RESID 114 (M): C 178.998 178.998 177.926 1.072 RESID 114 (M): CA 59.512 59.512 58.793 0.719 RESID 114 (M): CB 31.952 31.952 32.406 -0.454 RESID 114 (M): H 8.487 8.487 7.580 0.907 RESID 115 (A): N 121.292 121.292 122.760 -1.468 RESID 115 (A): HA 3.991 3.991 4.030 -0.039 RESID 115 (A): C 177.967 177.967 179.723 -1.756 RESID 115 (A): CA 55.595 55.595 55.245 0.350 RESID 115 (A): CB 18.239 18.239 18.065 0.174 RESID 115 (A): H 8.650 8.650 8.304 0.346 RESID 116 (F): N 116.448 116.448 117.122 -0.674 RESID 116 (F): HA 4.160 4.160 4.300 -0.140 RESID 116 (F): C 178.156 178.156 178.048 0.108 RESID 116 (F): CA 61.427 61.427 60.819 0.608 RESID 116 (F): CB 38.386 38.386 38.730 -0.344 RESID 116 (F): H 8.643 8.643 8.424 0.219 RESID 117 (S): N 117.735 117.735 116.225 1.510 RESID 117 (S): HA 4.106 4.106 4.143 -0.037 RESID 117 (S): C 176.592 176.592 176.626 -0.034 RESID 117 (S): CA 63.216 63.216 62.697 0.519 RESID 117 (S): H 7.820 7.820 7.780 0.040 RESID 118 (V): N 123.351 123.351 121.668 1.683 RESID 118 (V): HA 3.589 3.589 3.761 -0.172 RESID 118 (V): C 178.998 178.998 176.736 2.262 RESID 118 (V): CA 67.572 67.572 65.375 2.197 RESID 118 (V): CB 31.791 31.791 31.766 0.025 RESID 118 (V): H 8.564 8.564 8.071 0.493 RESID 119 (F): N 121.439 121.439 119.867 1.572 RESID 119 (F): HA 4.031 4.031 4.058 -0.027 RESID 119 (F): CA 61.672 61.672 61.851 -0.179 RESID 119 (F): CB 38.397 38.397 38.701 -0.304 RESID 119 (F): H 8.683 8.683 8.128 0.555 RESID 120 (T): HA 3.727 3.727 3.925 -0.198 RESID 120 (T): C 176.743 176.743 176.243 0.500 RESID 120 (T): CA 68.301 68.301 66.057 2.244 RESID 121 (I): N 118.724 118.724 122.250 -3.526 RESID 121 (I): HA 3.587 3.587 3.783 -0.196 RESID 121 (I): C 176.625 176.625 177.942 -1.317 RESID 121 (I): CA 65.501 65.501 64.111 1.391 RESID 121 (I): CB 37.452 37.452 36.962 0.491 RESID 121 (I): H 8.021 8.021 7.382 0.639 RESID 122 (I): N 119.435 119.435 118.824 0.611 RESID 122 (I): HA 3.620 3.620 3.796 -0.176 RESID 122 (I): C 177.540 177.540 178.173 -0.633 RESID 122 (I): CA 65.522 65.522 63.021 2.501 RESID 122 (I): CB 37.441 37.441 36.172 1.269 RESID 122 (I): H 7.894 7.894 8.525 -0.631 RESID 123 (C): N 116.809 116.809 119.810 -3.001 RESID 123 (C): HA 3.885 3.885 3.740 0.145 RESID 123 (C): C 177.425 177.425 176.659 0.766 RESID 123 (C): CA 64.121 64.121 63.098 1.023 RESID 123 (C): CB 26.940 26.940 26.651 0.289 RESID 123 (C): H 8.206 8.206 7.575 0.631 RESID 124 (T): N 115.712 115.712 116.037 -0.325 RESID 124 (T): HA 3.710 3.710 3.905 -0.195 RESID 124 (T): CA 68.236 68.236 66.297 1.939 RESID 124 (T): H 7.901 7.901 7.740 0.161 RESID 125 (I): N 118.755 118.755 118.984 -0.229 RESID 125 (I): HA 3.717 3.717 3.971 -0.254 RESID 125 (I): CA 65.759 65.759 62.194 3.564 RESID 125 (I): CB 37.623 37.623 36.634 0.989 RESID 125 (I): H 7.939 7.939 7.442 0.497 RESID 126 (G): N 105.948 105.948 109.244 -3.296 RESID 126 (G): C 175.794 175.794 176.069 -0.275 RESID 126 (G): CA 46.427 46.427 47.143 -0.716 RESID 126 (G): H 8.383 8.383 7.834 0.549 RESID 127 (I): N 120.859 120.859 117.039 3.820 RESID 127 (I): HA 3.959 3.959 3.914 0.045 RESID 127 (I): C 177.090 177.090 177.176 -0.086 RESID 127 (I): CA 63.120 63.120 63.341 -0.221 RESID 127 (I): CB 37.742 37.742 37.803 -0.061 RESID 127 (I): H 8.095 8.095 7.240 0.855 RESID 128 (L): N 122.601 122.601 122.028 0.573 RESID 128 (L): HA 4.118 4.118 3.976 0.142 RESID 128 (L): C 178.269 178.269 179.618 -1.349 RESID 128 (L): CA 57.521 57.521 57.976 -0.455 RESID 128 (L): CB 42.130 42.130 41.087 1.043 RESID 128 (L): H 8.373 8.373 7.333 1.040 RESID 129 (M): N 116.856 116.856 117.844 -0.988 RESID 129 (M): HA 4.117 4.117 4.213 -0.096 RESID 129 (M): C 176.393 176.393 178.035 -1.642 RESID 129 (M): CA 57.183 57.183 57.081 0.102 RESID 129 (M): H 7.992 7.992 7.669 0.323 RESID 130 (S): N 112.314 112.314 114.074 -1.760 RESID 130 (S): HA 4.407 4.407 4.306 0.101 RESID 130 (S): C 173.598 173.598 174.741 -1.143 RESID 130 (S): CA 59.453 59.453 59.640 -0.187 RESID 130 (S): CB 63.992 63.992 63.462 0.530 RESID 130 (S): H 7.511 7.511 7.479 0.032 RESID 131 (A): N 124.666 124.666 123.177 1.489 RESID 131 (A): HA 4.471 4.471 4.098 0.373 RESID 131 (A): CA 51.231 51.231 52.271 -1.040 RESID 131 (A): CB 18.419 18.419 17.077 1.342 RESID 131 (A): H 7.704 7.704 7.529 0.175 RESID 132 (P): HA 4.401 4.401 4.365 0.036 RESID 132 (P): C 176.530 176.530 176.731 -0.201 RESID 132 (P): CA 64.164 64.164 63.525 0.639 RESID 132 (P): CB 31.192 31.192 32.273 -1.081 RESID 133 (N): N 114.774 114.774 116.151 -1.377 RESID 133 (N): HA 4.534 4.534 4.678 -0.144 RESID 133 (N): C 175.456 175.456 174.917 0.539 RESID 133 (N): CA 54.058 54.058 54.185 -0.127 RESID 133 (N): CB 38.435 38.435 38.556 -0.121 RESID 133 (N): H 8.180 8.180 7.816 0.364 RESID 134 (F): N 118.679 118.679 126.794 -8.115 RESID 134 (F): HA 4.538 4.538 4.628 -0.090 RESID 134 (F): C 175.080 175.080 174.499 0.581 RESID 134 (F): CA 58.653 58.653 57.339 1.314 RESID 134 (F): CB 39.594 39.594 39.583 0.011 RESID 134 (F): H 7.953 7.953 8.785 -0.832 RESID 135 (V): N 115.300 115.300 119.709 -4.409 RESID 135 (V): HA 4.063 4.063 3.800 0.263 RESID 135 (V): C 174.837 174.837 175.072 -0.235 RESID 135 (V): CA 62.330 62.330 62.804 -0.474 RESID 135 (V): CB 32.947 32.947 31.382 1.565 RESID 135 (V): H 7.556 7.556 7.811 -0.255 RESID 136 (E): N 121.084 121.084 124.732 -3.648 RESID 136 (E): HA 4.281 4.281 4.577 -0.296 RESID 136 (E): C 174.971 174.971 175.884 -0.913 RESID 136 (E): CA 56.302 56.302 55.925 0.377 RESID 136 (E): CB 29.836 29.836 30.948 -1.112 RESID 136 (E): H 7.851 7.851 8.516 -0.665 N HA C CA CB H RESID 6 (E): -1.456 -0.168 -0.727 0.402 0.753 -0.303 RESID 7 (L): -1.054 -0.128 -0.374 0.202 0.074 -0.135 RESID 8 (Y): -0.377 -0.030 -0.007 -0.814 0.387 -0.067 RESID 9 (Y): -1.909 0.038 0.062 -0.597 -0.104 -0.276 RESID 10 (G): -0.231 ----- -0.505 0.616 ----- 0.482 RESID 11 (L): -1.264 0.091 -0.331 0.468 -0.090 0.592 RESID 12 (N): -1.246 -0.042 -1.786 -0.023 1.077 -0.504 RESID 13 (L): -2.346 0.022 -0.550 -0.446 -0.275 -0.024 RESID 14 (L): 0.782 0.157 ----- -1.261 0.517 0.399 RESID 15 (I): 2.900 -0.270 ----- -1.236 2.254 0.219 RESID 16 (P): ----- -0.198 -1.386 0.957 0.071 ----- RESID 17 (C): -4.526 -0.077 0.862 1.411 0.481 -0.280 RESID 18 (V): 2.218 -0.214 ----- 0.488 -0.186 0.476 RESID 19 (L): 0.081 -0.008 -0.265 -0.009 0.226 0.707 RESID 20 (I): -1.794 0.120 -1.158 -0.738 0.040 -0.132 RESID 21 (S): 0.183 -0.067 -0.556 1.614 ----- -0.069 RESID 22 (A): -2.666 -0.039 ----- 0.886 -0.205 0.373 RESID 23 (L): ----- -0.064 ----- 0.607 ----- ----- RESID 24 (A): -1.787 -0.093 -0.854 0.503 0.030 -0.124 RESID 25 (L): -4.304 -0.191 -0.269 -0.114 -0.112 0.334 RESID 26 (L): -6.189 0.057 -0.869 -0.124 0.306 0.533 RESID 27 (V): -2.624 -0.112 ----- 0.534 0.524 0.581 RESID 28 (F): -3.554 0.135 -0.615 -1.277 -0.325 -0.093 RESID 29 (L): 0.612 0.060 0.289 -0.792 -0.733 0.325 RESID 30 (L): 2.726 -0.401 ----- 2.357 -0.168 0.293 RESID 31 (P): ----- -0.012 0.543 0.567 0.602 ----- RESID 32 (A): -1.601 -0.190 1.104 1.934 -2.146 0.631 RESID 33 (D): -1.153 -0.185 0.490 -0.445 0.798 -0.130 RESID 34 (S): 0.674 -0.291 0.290 1.033 -0.579 0.106 RESID 35 (G): 1.210 ----- -0.003 1.461 ----- 0.621 RESID 36 (E): 0.019 0.273 ----- -1.744 0.115 -0.365 RESID 37 (K): 6.031 -0.085 ----- -0.932 -0.094 0.022 RESID 38 (I): -0.565 -0.140 ----- 1.648 0.623 1.160 RESID 39 (S): -1.390 -0.093 -0.855 1.264 ----- -0.341 RESID 40 (L): 1.055 -0.095 -0.528 1.012 0.834 0.303 RESID 41 (G): -1.765 ----- ----- 0.860 ----- 0.758 RESID 42 (I): ----- -0.302 ----- 1.897 ----- ----- RESID 43 (T): -0.311 -0.372 -0.512 0.915 ----- 0.413 RESID 44 (V): 4.018 -0.246 0.483 1.660 0.875 -0.060 RESID 45 (L): -2.588 -0.065 1.540 0.664 0.086 0.681 RESID 46 (L): 1.276 0.088 -0.388 0.269 0.155 0.458 RESID 47 (S): 0.862 -0.291 ----- 2.111 0.079 0.098 RESID 48 (L): ----- -0.341 -0.234 0.678 0.599 ----- RESID 49 (T): 1.601 -0.301 -0.869 2.389 ----- 0.482 RESID 50 (V): -2.201 -0.301 -0.514 1.749 0.414 0.575 RESID 51 (F): -1.453 0.051 -0.739 -0.789 ----- 0.015 RESID 52 (M): -3.039 0.329 0.166 -0.669 -0.722 -0.313 RESID 53 (L): 0.312 -0.049 -0.984 0.203 0.596 0.471 RESID 54 (L): -2.099 -0.006 -0.961 -0.239 0.047 0.565 RESID 55 (V): -1.381 -0.241 -0.895 0.650 0.943 0.245 RESID 56 (A): -1.513 -0.177 0.114 0.644 0.060 -0.150 RESID 57 (E): -5.398 0.198 -1.117 -1.621 -0.204 0.057 RESID 58 (I): 0.414 0.191 -1.112 -0.719 0.221 0.220 RESID 59 (M): -0.489 -0.177 ----- 0.991 0.063 0.218 RESID 60 (P): ----- -0.050 1.080 0.815 -1.363 ----- RESID 61 (S): 0.574 -0.175 0.993 -0.005 0.849 0.020 RESID 62 (T): -3.294 -0.251 -0.203 0.203 ----- -0.233 RESID 63 (S): 2.192 -0.107 0.812 0.429 0.094 0.504 RESID 64 (D): -2.405 -0.400 0.414 0.731 -0.091 -0.303 RESID 65 (S): -0.080 -0.021 0.088 0.186 -0.989 0.320 RESID 66 (S): 1.378 -0.110 ----- 0.505 0.738 -0.222 RESID 67 (P): ----- -0.166 0.692 0.955 -0.233 ----- RESID 68 (S): -5.535 0.015 -0.914 -1.762 0.198 -0.244 RESID 69 (I): -0.577 -0.080 0.574 1.238 -0.557 -0.208 RESID 70 (A): -0.184 -0.066 0.307 0.238 0.188 0.036 RESID 71 (Q): -1.874 -0.107 ----- 0.155 0.193 -0.280 RESID 72 (Y): 0.907 -0.033 1.209 -0.005 -0.211 0.591 RESID 73 (F): -1.632 -0.032 0.495 -0.155 -0.937 -0.369 RESID 74 (A): 0.081 -0.235 -0.488 0.585 0.561 0.302 RESID 75 (S): -1.626 -0.093 ----- 1.985 ----- 0.393 RESID 76 (T): -2.514 -0.663 0.327 1.085 ----- 0.513 RESID 77 (M): -1.742 -0.011 ----- 0.894 -0.152 0.598 RESID 78 (I): -0.645 -0.162 ----- 0.545 -0.249 0.767 RESID 79 (I): -0.191 0.016 0.258 1.258 -0.583 0.857 RESID 80 (V): -1.025 -0.182 ----- 0.271 0.000 0.260 RESID 81 (G): -1.178 ----- -1.054 0.875 ----- 0.687 RESID 82 (L): -0.692 0.119 -0.327 0.993 0.823 0.867 RESID 83 (S): 0.537 -0.103 ----- 2.070 ----- 0.587 RESID 84 (V): -0.143 -0.228 ----- 1.923 ----- 1.158 RESID 85 (V): -2.421 -0.336 -0.368 1.769 0.852 0.993 RESID 86 (V): 0.303 -0.451 0.036 1.819 0.914 0.301 RESID 87 (T): 2.171 -0.491 -1.436 2.763 ----- 0.288 RESID 88 (V): -0.090 -0.096 -0.523 1.700 0.775 0.098 RESID 89 (I): -1.831 0.261 -0.087 -0.616 0.095 1.149 RESID 90 (V): 0.410 0.105 ----- -2.012 ----- 0.628 RESID 91 (L): -0.208 0.022 ----- -0.907 0.194 -0.061 RESID 92 (Q): ----- 0.184 -2.288 -1.034 0.876 ----- RESID 93 (Y): 3.113 -0.049 1.437 0.320 -0.324 0.327 RESID 94 (H): 3.770 0.214 ----- -0.781 1.726 0.254 RESID 95 (H): -1.113 0.263 ----- -0.562 -0.061 -0.574 RESID 96 (H): ----- -0.255 -0.221 0.202 -0.527 ----- RESID 97 (D): 2.748 -0.028 ----- 0.626 -0.940 0.058 RESID 98 (P): ----- -0.079 0.585 -0.308 -0.415 ----- RESID 99 (D): 1.553 -0.191 1.329 1.457 -1.933 0.468 RESID 100 (G): 0.681 ----- 0.300 0.927 ----- -0.120 RESID 101 (G): -2.137 ----- 0.220 0.558 ----- 0.091 RESID 102 (E): 1.601 0.002 -0.303 0.197 -0.060 0.147 RESID 103 (G): 1.391 ----- 1.655 1.003 ----- 0.582 RESID 104 (G): -0.716 ----- 0.844 0.206 ----- -0.095 RESID 105 (G): -3.914 ----- 0.479 0.113 ----- -0.298 RESID 106 (E): -3.114 -0.475 0.431 2.017 -2.953 0.571 RESID 107 (G): -2.311 ----- -0.373 -0.246 ----- -0.611 RESID 108 (I): -1.281 0.200 -0.383 0.702 -0.006 -0.073 RESID 109 (D): 2.700 -0.251 -2.033 -0.384 -0.000 -0.335 RESID 110 (R): -2.570 -0.035 -2.039 0.796 -0.128 0.454 RESID 111 (L): -0.548 0.020 ----- 0.198 -0.105 -0.572 RESID 112 (C): 0.077 0.020 1.217 0.487 0.141 0.703 RESID 113 (L): -2.337 0.546 1.743 0.155 0.115 0.939 RESID 114 (M): 2.437 0.057 1.072 0.719 -0.454 0.907 RESID 115 (A): -1.468 -0.039 -1.756 0.350 0.174 0.346 RESID 116 (F): -0.674 -0.140 0.108 0.608 -0.344 0.219 RESID 117 (S): 1.510 -0.037 -0.034 0.519 ----- 0.040 RESID 118 (V): 1.683 -0.172 2.262 2.197 0.025 0.493 RESID 119 (F): 1.572 -0.027 ----- -0.179 -0.304 0.555 RESID 120 (T): ----- -0.198 0.500 2.244 ----- ----- RESID 121 (I): -3.526 -0.196 -1.317 1.391 0.491 0.639 RESID 122 (I): 0.611 -0.176 -0.633 2.501 1.269 -0.631 RESID 123 (C): -3.001 0.145 0.766 1.023 0.289 0.631 RESID 124 (T): -0.325 -0.195 ----- 1.939 ----- 0.161 RESID 125 (I): -0.229 -0.254 ----- 3.564 0.989 0.497 RESID 126 (G): -3.296 ----- -0.275 -0.716 ----- 0.549 RESID 127 (I): 3.820 0.045 -0.086 -0.221 -0.061 0.855 RESID 128 (L): 0.573 0.142 -1.349 -0.455 1.043 1.040 RESID 129 (M): -0.988 -0.096 -1.642 0.102 ----- 0.323 RESID 130 (S): -1.760 0.101 -1.143 -0.187 0.530 0.032 RESID 131 (A): 1.489 0.373 ----- -1.040 1.342 0.175 RESID 132 (P): ----- 0.036 -0.201 0.639 -1.081 ----- RESID 133 (N): -1.377 -0.144 0.539 -0.127 -0.121 0.364 RESID 134 (F): -8.115 -0.090 0.581 1.314 0.011 -0.832 RESID 135 (V): -4.409 0.263 -0.235 -0.474 1.565 -0.255 RESID 136 (E): -3.648 -0.296 -0.913 0.377 -1.112 -0.665 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 120 Average Difference: 0.691 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 132 Average Difference: 0.072 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 100 Average Difference: 0.133 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 132 Average Difference: -0.489 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 103 Average Difference: -0.088 +/- 0.745 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 120 Average Difference: -0.224 +/- 0.436 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.063 -2.032 RESID 5 (E): HA 4.023 4.023 4.105 -0.082 RESID 5 (E): C 178.676 178.676 178.657 0.019 RESID 5 (E): CA 59.308 59.308 59.100 0.208 RESID 5 (E): CB 29.905 29.905 29.505 0.400 RESID 5 (E): H 7.978 7.978 8.598 -0.620 RESID 6 (E): N 118.528 118.528 118.806 -0.278 RESID 6 (E): HA 4.033 4.033 4.167 -0.134 RESID 6 (E): C 178.335 178.335 178.698 -0.363 RESID 6 (E): CA 59.526 59.526 59.075 0.451 RESID 6 (E): CB 29.739 29.739 28.759 0.980 RESID 6 (E): H 8.159 8.159 8.737 -0.578 RESID 7 (L): N 119.046 119.046 121.476 -2.430 RESID 7 (L): HA 4.019 4.019 4.122 -0.103 RESID 7 (L): C 178.172 178.172 178.411 -0.239 RESID 7 (L): CA 58.024 58.024 57.987 0.037 RESID 7 (L): CB 41.907 41.907 41.856 0.051 RESID 7 (L): H 7.859 7.859 7.526 0.333 RESID 8 (Y): N 117.575 117.575 117.193 0.382 RESID 8 (Y): HA 4.097 4.097 4.112 -0.015 RESID 8 (Y): C 177.996 177.996 178.220 -0.224 RESID 8 (Y): CA 60.965 60.965 62.326 -1.361 RESID 8 (Y): CB 38.223 38.223 37.937 0.286 RESID 8 (Y): H 7.983 7.983 7.925 0.058 RESID 9 (Y): N 119.102 119.102 120.585 -1.483 RESID 9 (Y): HA 4.131 4.131 4.169 -0.038 RESID 9 (Y): C 178.111 178.111 177.943 0.168 RESID 9 (Y): CA 61.429 61.429 61.578 -0.148 RESID 9 (Y): CB 38.322 38.322 38.719 -0.397 RESID 9 (Y): H 8.262 8.262 8.722 -0.460 RESID 10 (G): N 105.758 105.758 107.176 -1.418 RESID 10 (G): C 175.281 175.281 176.111 -0.830 RESID 10 (G): CA 47.308 47.308 47.165 0.143 RESID 10 (G): H 8.395 8.395 8.209 0.186 RESID 11 (L): N 121.046 121.046 121.918 -0.872 RESID 11 (L): HA 4.029 4.029 3.833 0.196 RESID 11 (L): C 177.943 177.943 178.650 -0.707 RESID 11 (L): CA 58.259 58.259 58.016 0.243 RESID 11 (L): CB 41.896 41.896 41.739 0.157 RESID 11 (L): H 8.496 8.496 7.919 0.577 RESID 12 (N): N 115.257 115.257 116.826 -1.569 RESID 12 (N): HA 4.351 4.351 4.409 -0.058 RESID 12 (N): C 175.617 175.617 176.803 -1.186 RESID 12 (N): CA 56.044 56.044 56.020 0.024 RESID 12 (N): CB 39.643 39.643 38.632 1.011 RESID 12 (N): H 7.867 7.867 7.626 0.241 RESID 13 (L): N 115.485 115.485 116.977 -1.492 RESID 13 (L): HA 4.381 4.381 4.395 -0.014 RESID 13 (L): C 177.603 177.603 178.307 -0.704 RESID 13 (L): CA 56.297 56.297 56.448 -0.151 RESID 13 (L): CB 42.221 42.221 42.330 -0.109 RESID 13 (L): H 7.405 7.405 7.168 0.237 RESID 14 (L): N 121.588 121.588 121.192 0.396 RESID 14 (L): HA 4.229 4.229 4.159 0.070 RESID 14 (L): CA 56.314 56.314 57.453 -1.139 RESID 14 (L): CB 42.156 42.156 41.713 0.443 RESID 14 (L): H 8.152 8.152 7.785 0.367 RESID 15 (I): N 124.062 124.062 121.507 2.555 RESID 15 (I): HA 3.505 3.505 3.780 -0.275 RESID 15 (I): CA 65.938 65.938 67.181 -1.243 RESID 15 (I): CB 37.441 37.441 35.123 2.317 RESID 15 (I): H 8.053 8.053 7.884 0.169 RESID 16 (P): HA 4.110 4.110 4.281 -0.171 RESID 16 (P): C 177.481 177.481 178.981 -1.500 RESID 16 (P): CA 66.636 66.636 65.830 0.806 RESID 16 (P): CB 31.007 31.007 31.073 -0.066 RESID 17 (C): N 113.246 113.246 117.879 -4.633 RESID 17 (C): HA 3.931 3.931 3.828 0.103 RESID 17 (C): C 177.471 177.471 176.952 0.519 RESID 17 (C): CA 64.467 64.467 64.644 -0.177 RESID 17 (C): CB 26.898 26.898 27.549 -0.651 RESID 17 (C): H 7.212 7.212 7.488 -0.276 RESID 18 (V): N 121.584 121.584 119.660 1.924 RESID 18 (V): HA 3.549 3.549 3.654 -0.105 RESID 18 (V): CA 66.975 66.975 66.389 0.586 RESID 18 (V): CB 31.769 31.769 32.070 -0.301 RESID 18 (V): H 8.430 8.430 8.001 0.429 RESID 19 (L): N 121.697 121.697 121.652 0.045 RESID 19 (L): HA 3.958 3.958 3.973 -0.015 RESID 19 (L): C 178.109 178.109 178.434 -0.325 RESID 19 (L): CA 58.271 58.271 58.111 0.160 RESID 19 (L): CB 41.971 41.971 41.668 0.303 RESID 19 (L): H 8.236 8.236 7.541 0.695 RESID 20 (I): N 116.592 116.592 117.754 -1.162 RESID 20 (I): HA 3.617 3.617 3.551 0.066 RESID 20 (I): C 176.990 176.990 177.836 -0.846 RESID 20 (I): CA 65.162 65.162 65.487 -0.325 RESID 20 (I): CB 37.441 37.441 37.312 0.129 RESID 20 (I): H 8.316 8.316 8.390 -0.074 RESID 21 (S): N 115.835 115.835 115.757 0.078 RESID 21 (S): HA 4.054 4.054 3.935 0.119 RESID 21 (S): C 176.114 176.114 176.477 -0.363 RESID 21 (S): CA 63.600 63.600 62.010 1.590 RESID 21 (S): H 7.764 7.764 7.769 -0.005 RESID 22 (A): N 122.587 122.587 124.864 -2.277 RESID 22 (A): HA 3.957 3.957 3.897 0.060 RESID 22 (A): CA 56.071 56.071 55.274 0.797 RESID 22 (A): CB 18.245 18.245 18.297 -0.052 RESID 22 (A): H 8.242 8.242 7.668 0.574 RESID 23 (L): HA 3.934 3.934 3.953 -0.019 RESID 23 (L): CA 58.245 58.245 57.247 0.998 RESID 24 (A): N 119.601 119.601 121.520 -1.919 RESID 24 (A): HA 3.945 3.945 4.101 -0.156 RESID 24 (A): C 178.759 178.759 179.242 -0.483 RESID 24 (A): CA 55.452 55.452 54.788 0.663 RESID 24 (A): CB 18.309 18.309 18.271 0.038 RESID 24 (A): H 8.324 8.324 8.087 0.237 RESID 25 (L): N 116.470 116.470 120.494 -4.024 RESID 25 (L): HA 3.955 3.955 3.804 0.151 RESID 25 (L): C 178.370 178.370 178.462 -0.092 RESID 25 (L): CA 58.173 58.173 57.971 0.202 RESID 25 (L): CB 41.952 41.952 41.975 -0.023 RESID 25 (L): H 8.063 8.063 8.030 0.033 RESID 26 (L): N 112.846 112.846 118.200 -5.354 RESID 26 (L): HA 4.048 4.048 3.996 0.052 RESID 26 (L): C 178.264 178.264 179.277 -1.013 RESID 26 (L): CA 58.232 58.232 58.649 -0.417 RESID 26 (L): CB 42.116 42.116 41.582 0.534 RESID 26 (L): H 8.096 8.096 7.708 0.388 RESID 27 (V): N 114.825 114.825 118.435 -3.610 RESID 27 (V): HA 3.560 3.560 3.800 -0.240 RESID 27 (V): CA 66.180 66.180 64.968 1.212 RESID 27 (V): CB 31.662 31.662 31.297 0.365 RESID 27 (V): H 7.901 7.901 7.531 0.370 RESID 28 (F): N 116.056 116.056 119.691 -3.635 RESID 28 (F): HA 4.268 4.268 4.158 0.110 RESID 28 (F): C 176.498 176.498 178.082 -1.584 RESID 28 (F): CA 60.731 60.731 61.659 -0.928 RESID 28 (F): CB 38.365 38.365 38.588 -0.223 RESID 28 (F): H 7.951 7.951 8.140 -0.189 RESID 29 (L): N 116.753 116.753 116.125 0.628 RESID 29 (L): HA 4.335 4.335 4.184 0.151 RESID 29 (L): C 176.971 176.971 177.070 -0.099 RESID 29 (L): CA 55.598 55.598 56.615 -1.017 RESID 29 (L): CB 41.956 41.956 42.329 -0.373 RESID 29 (L): H 7.923 7.923 7.853 0.070 RESID 30 (L): N 119.945 119.945 118.512 1.433 RESID 30 (L): HA 4.419 4.419 4.739 -0.320 RESID 30 (L): CA 54.251 54.251 52.119 2.132 RESID 30 (L): CB 41.985 41.985 42.970 -0.985 RESID 30 (L): H 7.463 7.463 7.269 0.194 RESID 31 (P): HA 4.483 4.483 4.547 -0.064 RESID 31 (P): C 176.353 176.353 175.973 0.380 RESID 31 (P): CA 63.133 63.133 62.565 0.568 RESID 31 (P): CB 31.189 31.189 30.842 0.347 RESID 32 (A): N 123.652 123.652 126.633 -2.981 RESID 32 (A): HA 4.242 4.242 4.614 -0.372 RESID 32 (A): C 177.196 177.196 176.659 0.537 RESID 32 (A): CA 52.857 52.857 50.977 1.879 RESID 32 (A): CB 19.335 19.335 21.347 -2.012 RESID 32 (A): H 8.195 8.195 7.790 0.405 RESID 33 (D): N 118.001 118.001 120.839 -2.838 RESID 33 (D): HA 4.553 4.553 4.822 -0.269 RESID 33 (D): C 176.625 176.625 175.814 0.811 RESID 33 (D): CA 54.352 54.352 54.529 -0.177 RESID 33 (D): CB 41.214 41.214 41.342 -0.128 RESID 33 (D): H 8.239 8.239 8.294 -0.055 RESID 34 (S): N 115.720 115.720 114.515 1.205 RESID 34 (S): HA 4.293 4.293 4.518 -0.225 RESID 34 (S): C 175.478 175.478 175.118 0.360 RESID 34 (S): CA 60.288 60.288 59.259 1.029 RESID 34 (S): CB 63.500 63.500 64.082 -0.582 RESID 34 (S): H 8.172 8.172 8.308 -0.136 RESID 35 (G): N 109.872 109.872 108.920 0.952 RESID 35 (G): C 175.245 175.245 174.900 0.345 RESID 35 (G): CA 46.463 46.463 45.215 1.248 RESID 35 (G): H 8.473 8.473 7.890 0.583 RESID 36 (E): N 121.668 121.668 121.528 0.140 RESID 36 (E): HA 4.185 4.185 4.066 0.119 RESID 36 (E): CA 58.361 58.361 59.665 -1.304 RESID 36 (E): CB 29.664 29.664 29.557 0.107 RESID 36 (E): H 8.240 8.240 8.714 -0.474 RESID 37 (K): N 124.380 124.380 120.154 4.226 RESID 37 (K): HA 3.934 3.934 4.056 -0.122 RESID 37 (K): CA 58.205 58.205 59.240 -1.035 RESID 37 (K): CB 31.843 31.843 31.514 0.329 RESID 37 (K): H 8.433 8.433 8.219 0.214 RESID 38 (I): N 116.747 116.747 117.574 -0.827 RESID 38 (I): HA 3.696 3.696 3.926 -0.230 RESID 38 (I): CA 64.800 64.800 63.862 0.938 RESID 38 (I): CB 37.774 37.774 37.845 -0.071 RESID 38 (I): H 8.249 8.249 7.941 0.308 RESID 39 (S): N 115.805 115.805 116.599 -0.794 RESID 39 (S): HA 4.027 4.027 4.216 -0.189 RESID 39 (S): C 176.123 176.123 176.977 -0.854 RESID 39 (S): CA 63.514 63.514 62.011 1.503 RESID 39 (S): H 8.136 8.136 8.064 0.072 RESID 40 (L): N 121.327 121.327 120.316 1.011 RESID 40 (L): HA 3.966 3.966 4.278 -0.312 RESID 40 (L): C 178.392 178.392 178.990 -0.598 RESID 40 (L): CA 58.256 58.256 56.921 1.335 RESID 40 (L): CB 41.909 41.909 41.557 0.352 RESID 40 (L): H 8.228 8.228 8.356 -0.128 RESID 41 (G): N 107.044 107.044 108.720 -1.676 RESID 41 (G): CA 48.005 48.005 47.518 0.487 RESID 41 (G): H 8.482 8.482 8.317 0.165 RESID 42 (I): HA 3.661 3.661 3.948 -0.287 RESID 42 (I): CA 65.217 65.217 63.970 1.247 RESID 43 (T): N 117.322 117.322 118.215 -0.893 RESID 43 (T): HA 3.625 3.625 3.933 -0.308 RESID 43 (T): C 175.995 175.995 176.834 -0.839 RESID 43 (T): CA 68.666 68.666 67.437 1.229 RESID 43 (T): H 8.011 8.011 7.531 0.480 RESID 44 (V): N 123.833 123.833 119.591 4.242 RESID 44 (V): HA 3.569 3.569 3.823 -0.254 RESID 44 (V): C 178.191 178.191 177.717 0.474 RESID 44 (V): CA 67.248 67.248 65.620 1.628 RESID 44 (V): CB 31.576 31.576 30.457 1.119 RESID 44 (V): H 8.278 8.278 7.817 0.461 RESID 45 (L): N 118.865 118.865 121.574 -2.709 RESID 45 (L): HA 4.048 4.048 4.055 -0.007 RESID 45 (L): C 180.075 180.075 178.958 1.117 RESID 45 (L): CA 58.717 58.717 57.824 0.893 RESID 45 (L): CB 41.974 41.974 40.735 1.239 RESID 45 (L): H 8.038 8.038 7.393 0.645 RESID 46 (L): N 120.099 120.099 118.839 1.260 RESID 46 (L): HA 3.982 3.982 4.072 -0.090 RESID 46 (L): C 178.433 178.433 178.740 -0.307 RESID 46 (L): CA 58.396 58.396 57.695 0.701 RESID 46 (L): CB 41.968 41.968 41.813 0.155 RESID 46 (L): H 8.887 8.887 8.514 0.373 RESID 47 (S): N 115.346 115.346 115.025 0.321 RESID 47 (S): HA 4.046 4.046 4.295 -0.249 RESID 47 (S): CA 63.653 63.653 61.277 2.376 RESID 47 (S): CB 63.274 63.274 63.068 0.206 RESID 47 (S): H 8.128 8.128 7.946 0.182 RESID 48 (L): HA 3.956 3.956 4.164 -0.208 RESID 48 (L): C 178.008 178.008 178.300 -0.292 RESID 48 (L): CA 58.397 58.397 57.944 0.453 RESID 48 (L): CB 41.888 41.888 42.057 -0.169 RESID 49 (T): N 115.799 115.799 114.308 1.491 RESID 49 (T): HA 3.725 3.725 4.106 -0.381 RESID 49 (T): C 175.952 175.952 176.734 -0.782 RESID 49 (T): CA 68.782 68.782 66.491 2.291 RESID 49 (T): H 8.267 8.267 7.731 0.536 RESID 50 (V): N 118.667 118.667 120.363 -1.696 RESID 50 (V): HA 3.511 3.511 3.904 -0.393 RESID 50 (V): C 177.285 177.285 178.136 -0.851 RESID 50 (V): CA 67.360 67.360 65.652 1.708 RESID 50 (V): CB 31.662 31.662 31.120 0.542 RESID 50 (V): H 8.178 8.178 7.706 0.472 RESID 51 (F): N 118.529 118.529 120.131 -1.602 RESID 51 (F): HA 4.150 4.150 4.217 -0.067 RESID 51 (F): C 177.051 177.051 177.566 -0.515 RESID 51 (F): CA 61.907 61.907 62.305 -0.398 RESID 51 (F): H 8.255 8.255 7.762 0.493 RESID 52 (M): N 116.331 116.331 120.141 -3.810 RESID 52 (M): HA 4.128 4.128 4.195 -0.067 RESID 52 (M): C 178.115 178.115 178.075 0.040 RESID 52 (M): CA 58.882 58.882 59.913 -1.031 RESID 52 (M): CB 31.930 31.930 32.808 -0.878 RESID 52 (M): H 8.408 8.408 8.897 -0.489 RESID 53 (L): N 119.984 119.984 119.961 0.023 RESID 53 (L): HA 3.975 3.975 3.969 0.006 RESID 53 (L): C 178.244 178.244 178.967 -0.723 RESID 53 (L): CA 58.144 58.144 58.417 -0.273 RESID 53 (L): CB 42.116 42.116 41.487 0.629 RESID 53 (L): H 8.099 8.099 7.635 0.464 RESID 54 (L): N 118.145 118.145 118.827 -0.682 RESID 54 (L): HA 3.978 3.978 3.802 0.176 RESID 54 (L): C 178.026 178.026 179.210 -1.184 RESID 54 (L): CA 58.259 58.259 58.192 0.067 RESID 54 (L): CB 42.116 42.116 41.498 0.618 RESID 54 (L): H 8.040 8.040 7.469 0.571 RESID 55 (V): N 117.236 117.236 118.120 -0.884 RESID 55 (V): HA 3.422 3.422 3.594 -0.172 RESID 55 (V): C 177.370 177.370 177.761 -0.391 RESID 55 (V): CA 66.793 66.793 66.076 0.717 RESID 55 (V): CB 31.930 31.930 30.762 1.168 RESID 55 (V): H 8.061 8.061 7.604 0.457 RESID 56 (A): N 119.488 119.488 121.882 -2.394 RESID 56 (A): HA 3.953 3.953 4.086 -0.133 RESID 56 (A): C 178.769 178.769 178.661 0.108 RESID 56 (A): CA 54.712 54.712 54.564 0.148 RESID 56 (A): CB 18.659 18.659 18.456 0.203 RESID 56 (A): H 7.961 7.961 8.123 -0.162 RESID 57 (E): N 113.390 113.390 118.912 -5.522 RESID 57 (E): HA 4.263 4.263 4.100 0.163 RESID 57 (E): C 177.300 177.300 178.657 -1.357 RESID 57 (E): CA 57.203 57.203 58.747 -1.544 RESID 57 (E): CB 29.578 29.578 29.657 -0.080 RESID 57 (E): H 7.618 7.618 7.743 -0.125 RESID 58 (I): N 113.877 113.877 113.968 -0.091 RESID 58 (I): HA 4.176 4.176 3.970 0.206 RESID 58 (I): C 175.556 175.556 176.735 -1.179 RESID 58 (I): CA 61.911 61.911 62.695 -0.784 RESID 58 (I): CB 38.515 38.515 38.530 -0.015 RESID 58 (I): H 7.676 7.676 7.433 0.243 RESID 59 (M): N 120.029 120.029 121.239 -1.210 RESID 59 (M): HA 4.567 4.567 4.919 -0.352 RESID 59 (M): CA 54.317 54.317 51.435 2.882 RESID 59 (M): CB 33.005 33.005 32.769 0.236 RESID 59 (M): H 7.640 7.640 7.522 0.118 RESID 60 (P): HA 4.465 4.465 4.648 -0.183 RESID 60 (P): C 176.874 176.874 176.598 0.276 RESID 60 (P): CA 63.525 63.525 62.329 1.196 RESID 60 (P): CB 31.232 31.232 32.446 -1.214 RESID 61 (S): N 115.199 115.199 114.828 0.371 RESID 61 (S): HA 4.476 4.476 4.768 -0.292 RESID 61 (S): C 174.979 174.979 174.016 0.963 RESID 61 (S): CA 58.527 58.527 57.550 0.977 RESID 61 (S): CB 63.554 63.554 63.612 -0.058 RESID 61 (S): H 8.313 8.313 8.367 -0.054 RESID 62 (T): N 114.342 114.342 116.158 -1.816 RESID 62 (T): HA 4.407 4.407 4.418 -0.011 RESID 62 (T): C 174.765 174.765 175.565 -0.800 RESID 62 (T): CA 61.995 61.995 62.209 -0.214 RESID 62 (T): H 8.023 8.023 8.156 -0.133 RESID 63 (S): N 116.548 116.548 117.226 -0.678 RESID 63 (S): HA 4.404 4.404 4.372 0.032 RESID 63 (S): C 174.351 174.351 174.725 -0.374 RESID 63 (S): CA 58.748 58.748 59.096 -0.348 RESID 63 (S): CB 63.992 63.992 63.401 0.591 RESID 63 (S): H 8.190 8.190 8.163 0.027 RESID 64 (D): N 121.604 121.604 120.222 1.382 RESID 64 (D): HA 4.504 4.504 4.855 -0.351 RESID 64 (D): C 176.016 176.016 174.964 1.052 RESID 64 (D): CA 54.587 54.587 53.361 1.226 RESID 64 (D): CB 41.293 41.293 43.735 -2.442 RESID 64 (D): H 8.166 8.166 7.970 0.196 RESID 65 (S): N 114.720 114.720 114.004 0.716 RESID 65 (S): HA 4.429 4.429 4.628 -0.199 RESID 65 (S): C 174.398 174.398 173.886 0.512 RESID 65 (S): CA 58.612 58.612 58.439 0.173 RESID 65 (S): CB 63.992 63.992 63.473 0.519 RESID 65 (S): H 8.022 8.022 8.429 -0.407 RESID 66 (S): N 117.939 117.939 117.925 0.014 RESID 66 (S): HA 4.684 4.684 4.780 -0.096 RESID 66 (S): CA 57.401 57.401 56.359 1.042 RESID 66 (S): CB 64.027 64.027 63.051 0.976 RESID 66 (S): H 8.149 8.149 8.035 0.114 RESID 67 (P): HA 4.373 4.373 4.732 -0.359 RESID 67 (P): C 177.094 177.094 176.527 0.567 RESID 67 (P): CA 63.920 63.920 63.048 0.871 RESID 67 (P): CB 31.275 31.275 33.046 -1.771 RESID 68 (S): N 115.315 115.315 118.747 -3.432 RESID 68 (S): HA 4.437 4.437 4.448 -0.011 RESID 68 (S): C 175.206 175.206 175.729 -0.523 RESID 68 (S): CA 58.830 58.830 59.270 -0.440 RESID 68 (S): CB 63.768 63.768 63.777 -0.009 RESID 68 (S): H 8.083 8.083 8.490 -0.407 RESID 69 (I): N 122.021 122.021 122.488 -0.467 RESID 69 (I): HA 3.947 3.947 4.011 -0.064 RESID 69 (I): C 177.493 177.493 176.984 0.509 RESID 69 (I): CA 64.525 64.525 63.593 0.932 RESID 69 (I): CB 37.602 37.602 38.100 -0.498 RESID 69 (I): H 8.452 8.452 8.348 0.104 RESID 70 (A): N 122.217 122.217 122.046 0.171 RESID 70 (A): HA 3.964 3.964 4.155 -0.191 RESID 70 (A): C 179.564 179.564 179.559 0.005 RESID 70 (A): CA 55.603 55.603 55.154 0.449 RESID 70 (A): CB 18.255 18.255 17.757 0.498 RESID 70 (A): H 8.286 8.286 8.361 -0.075 RESID 71 (Q): N 116.578 116.578 118.662 -2.084 RESID 71 (Q): HA 3.954 3.954 4.060 -0.106 RESID 71 (Q): CA 59.229 59.229 59.000 0.229 RESID 71 (Q): CB 28.648 28.648 28.587 0.061 RESID 71 (Q): H 7.934 7.934 7.964 -0.030 RESID 72 (Y): N 120.219 120.219 119.646 0.573 RESID 72 (Y): HA 4.191 4.191 4.314 -0.123 RESID 72 (Y): C 179.414 179.414 178.318 1.096 RESID 72 (Y): CA 61.653 61.653 61.336 0.317 RESID 72 (Y): CB 38.376 38.376 38.599 -0.223 RESID 72 (Y): H 8.240 8.240 7.585 0.655 RESID 73 (F): N 118.274 118.274 120.836 -2.562 RESID 73 (F): HA 4.168 4.168 4.239 -0.071 RESID 73 (F): C 177.647 177.647 177.480 0.167 RESID 73 (F): CA 61.315 61.315 61.934 -0.619 RESID 73 (F): CB 38.365 38.365 39.381 -1.016 RESID 73 (F): H 8.366 8.366 8.714 -0.348 RESID 74 (A): N 121.474 121.474 120.821 0.653 RESID 74 (A): HA 3.861 3.861 3.999 -0.138 RESID 74 (A): C 179.197 179.197 179.479 -0.282 RESID 74 (A): CA 55.902 55.902 55.253 0.649 RESID 74 (A): CB 18.689 18.689 18.122 0.567 RESID 74 (A): H 8.576 8.576 8.566 0.010 RESID 75 (S): N 111.824 111.824 112.406 -0.582 RESID 75 (S): HA 4.009 4.009 4.216 -0.207 RESID 75 (S): CA 63.448 63.448 61.770 1.678 RESID 75 (S): H 8.232 8.232 7.939 0.293 RESID 76 (T): N 115.733 115.733 118.079 -2.346 RESID 76 (T): HA 3.444 3.444 4.135 -0.691 RESID 76 (T): C 176.476 176.476 176.213 0.263 RESID 76 (T): CA 67.971 67.971 66.277 1.694 RESID 76 (T): H 8.184 8.184 7.361 0.823 RESID 77 (M): N 119.747 119.747 121.122 -1.375 RESID 77 (M): HA 4.054 4.054 3.993 0.061 RESID 77 (M): CA 59.326 59.326 59.125 0.201 RESID 77 (M): CB 31.995 31.995 32.407 -0.412 RESID 77 (M): H 8.169 8.169 7.478 0.691 RESID 78 (I): N 119.328 119.328 119.892 -0.564 RESID 78 (I): HA 3.478 3.478 3.730 -0.252 RESID 78 (I): CA 65.845 65.845 64.077 1.768 RESID 78 (I): CB 37.387 37.387 36.620 0.767 RESID 78 (I): H 8.203 8.203 7.477 0.726 RESID 79 (I): N 119.686 119.686 120.133 -0.447 RESID 79 (I): HA 3.686 3.686 3.613 0.073 RESID 79 (I): C 178.115 178.115 177.776 0.339 RESID 79 (I): CA 66.007 66.007 64.250 1.757 RESID 79 (I): CB 37.386 37.386 37.869 -0.483 RESID 79 (I): H 8.162 8.162 7.324 0.838 RESID 80 (V): N 118.126 118.126 119.145 -1.019 RESID 80 (V): HA 3.675 3.675 3.372 0.303 RESID 80 (V): CA 67.149 67.149 66.567 0.583 RESID 80 (V): CB 31.511 31.511 31.282 0.229 RESID 80 (V): H 8.425 8.425 8.205 0.220 RESID 81 (G): N 107.212 107.212 108.188 -0.976 RESID 81 (G): C 174.948 174.948 176.081 -1.133 RESID 81 (G): CA 48.004 48.004 47.213 0.791 RESID 81 (G): H 8.672 8.672 8.095 0.577 RESID 82 (L): N 120.130 120.130 120.342 -0.212 RESID 82 (L): HA 4.027 4.027 3.929 0.098 RESID 82 (L): C 178.413 178.413 178.792 -0.379 RESID 82 (L): CA 58.221 58.221 57.207 1.014 RESID 82 (L): CB 42.275 42.275 41.333 0.942 RESID 82 (L): H 8.692 8.692 7.575 1.117 RESID 83 (S): N 115.749 115.749 115.443 0.306 RESID 83 (S): HA 4.034 4.034 4.056 -0.022 RESID 83 (S): CA 63.693 63.693 61.784 1.909 RESID 83 (S): H 8.132 8.132 7.595 0.537 RESID 84 (V): N 121.493 121.493 117.777 3.716 RESID 84 (V): HA 3.558 3.558 3.957 -0.399 RESID 84 (V): CA 67.677 67.677 65.337 2.340 RESID 84 (V): H 8.689 8.689 7.369 1.320 RESID 85 (V): N 116.720 116.720 121.039 -4.319 RESID 85 (V): HA 3.441 3.441 3.684 -0.243 RESID 85 (V): C 177.476 177.476 177.988 -0.512 RESID 85 (V): CA 67.544 67.544 66.496 1.048 RESID 85 (V): CB 31.383 31.383 31.534 -0.151 RESID 85 (V): H 8.454 8.454 7.156 1.298 RESID 86 (V): N 118.694 118.694 118.874 -0.180 RESID 86 (V): HA 3.358 3.358 3.864 -0.506 RESID 86 (V): C 177.915 177.915 176.909 1.006 RESID 86 (V): CA 67.618 67.618 65.012 2.606 RESID 86 (V): CB 31.823 31.823 31.806 0.017 RESID 86 (V): H 7.899 7.899 8.513 -0.614 RESID 87 (T): N 115.939 115.939 114.468 1.471 RESID 87 (T): HA 3.614 3.614 4.050 -0.436 RESID 87 (T): C 175.144 175.144 176.456 -1.312 RESID 87 (T): CA 68.841 68.841 65.523 3.318 RESID 87 (T): H 7.771 7.771 7.472 0.299 RESID 88 (V): N 119.727 119.727 119.774 -0.047 RESID 88 (V): HA 3.510 3.510 3.681 -0.171 RESID 88 (V): C 177.125 177.125 177.580 -0.455 RESID 88 (V): CA 67.571 67.571 65.901 1.670 RESID 88 (V): CB 31.587 31.587 30.724 0.863 RESID 88 (V): H 8.106 8.106 7.873 0.233 RESID 89 (I): N 119.106 119.106 120.614 -1.508 RESID 89 (I): HA 3.971 3.971 3.753 0.218 RESID 89 (I): C 177.874 177.874 178.277 -0.403 RESID 89 (I): CA 64.454 64.454 63.226 1.228 RESID 89 (I): CB 37.881 37.881 36.777 1.104 RESID 89 (I): H 8.406 8.406 7.288 1.118 RESID 90 (V): N 118.919 118.919 119.058 -0.139 RESID 90 (V): HA 3.825 3.825 3.909 -0.084 RESID 90 (V): CA 64.469 64.469 66.431 -1.962 RESID 90 (V): H 8.144 8.144 7.618 0.526 RESID 91 (L): N 120.214 120.214 121.668 -1.454 RESID 91 (L): HA 4.276 4.276 3.989 0.287 RESID 91 (L): CA 56.450 56.450 58.024 -1.574 RESID 91 (L): CB 42.156 42.156 41.857 0.299 RESID 91 (L): H 8.103 8.103 7.996 0.107 RESID 92 (Q): HA 4.218 4.218 3.804 0.414 RESID 92 (Q): C 175.901 175.901 178.057 -2.156 RESID 92 (Q): CA 57.581 57.581 58.652 -1.071 RESID 92 (Q): CB 29.610 29.610 28.654 0.956 RESID 93 (Y): N 119.718 119.718 114.305 5.413 RESID 93 (Y): HA 4.349 4.349 4.370 -0.021 RESID 93 (Y): C 176.629 176.629 176.535 0.094 RESID 93 (Y): CA 59.972 59.972 60.304 -0.332 RESID 93 (Y): CB 39.004 39.004 39.009 -0.005 RESID 93 (Y): H 8.100 8.100 7.272 0.828 RESID 94 (H): N 122.371 122.371 116.017 6.354 RESID 94 (H): HA 4.572 4.572 4.807 -0.235 RESID 94 (H): CA 56.222 56.222 55.281 0.941 RESID 94 (H): CB 29.778 29.778 29.921 -0.143 RESID 94 (H): H 8.060 8.060 7.789 0.271 RESID 95 (H): N 121.349 121.349 124.828 -3.479 RESID 95 (H): HA 4.550 4.550 4.531 0.019 RESID 95 (H): CA 56.096 56.096 57.746 -1.650 RESID 95 (H): CB 29.769 29.769 30.932 -1.163 RESID 95 (H): H 8.232 8.232 8.480 -0.248 RESID 96 (H): HA 4.558 4.558 4.784 -0.226 RESID 96 (H): C 173.576 173.576 173.731 -0.155 RESID 96 (H): CA 55.461 55.461 56.422 -0.961 RESID 96 (H): CB 29.778 29.778 31.513 -1.735 RESID 97 (D): N 123.696 123.696 125.779 -2.083 RESID 97 (D): HA 4.826 4.826 4.768 0.058 RESID 97 (D): CA 52.867 52.867 52.352 0.515 RESID 97 (D): CB 41.132 41.132 41.958 -0.826 RESID 97 (D): H 8.285 8.285 8.122 0.163 RESID 98 (P): HA 4.370 4.370 4.438 -0.068 RESID 98 (P): C 176.796 176.796 176.612 0.184 RESID 98 (P): CA 64.012 64.012 62.675 1.337 RESID 98 (P): CB 31.823 31.823 32.755 -0.932 RESID 99 (D): N 119.137 119.137 124.168 -5.031 RESID 99 (D): HA 4.601 4.601 4.463 0.138 RESID 99 (D): C 176.763 176.763 176.808 -0.045 RESID 99 (D): CA 54.341 54.341 55.525 -1.184 RESID 99 (D): CB 41.050 41.050 41.633 -0.583 RESID 99 (D): H 8.259 8.259 8.537 -0.278 RESID 100 (G): N 108.744 108.744 107.193 1.551 RESID 100 (G): C 175.056 175.056 174.018 1.038 RESID 100 (G): CA 45.867 45.867 45.005 0.862 RESID 100 (G): H 8.155 8.155 7.821 0.334 RESID 101 (G): N 108.800 108.800 113.152 -4.352 RESID 101 (G): C 174.526 174.526 174.403 0.123 RESID 101 (G): CA 45.784 45.784 45.292 0.492 RESID 101 (G): H 8.317 8.317 8.257 0.060 RESID 102 (E): N 120.334 120.334 123.681 -3.347 RESID 102 (E): HA 4.295 4.295 4.442 -0.147 RESID 102 (E): C 177.160 177.160 176.689 0.471 RESID 102 (E): CA 56.936 56.936 56.236 0.700 RESID 102 (E): CB 30.003 30.003 30.157 -0.154 RESID 102 (E): H 8.355 8.355 8.505 -0.150 RESID 103 (G): N 109.395 109.395 112.126 -2.731 RESID 103 (G): C 174.905 174.905 172.919 1.986 RESID 103 (G): CA 45.673 45.673 44.771 0.902 RESID 103 (G): H 8.446 8.446 8.701 -0.255 RESID 104 (G): N 108.542 108.542 108.821 -0.279 RESID 104 (G): C 174.905 174.905 173.303 1.602 RESID 104 (G): CA 45.641 45.641 45.641 0.000 RESID 104 (G): H 8.235 8.235 8.489 -0.254 RESID 105 (G): N 108.542 108.542 109.262 -0.720 RESID 105 (G): C 174.526 174.526 173.205 1.321 RESID 105 (G): CA 45.653 45.653 44.222 1.431 RESID 105 (G): H 8.235 8.235 7.813 0.422 RESID 106 (E): N 120.310 120.310 118.888 1.422 RESID 106 (E): HA 4.251 4.251 4.597 -0.346 RESID 106 (E): C 177.363 177.363 177.920 -0.557 RESID 106 (E): CA 57.441 57.441 54.675 2.766 RESID 106 (E): CB 29.610 29.610 31.515 -1.905 RESID 106 (E): H 8.380 8.380 8.383 -0.003 RESID 107 (G): N 108.339 108.339 108.975 -0.636 RESID 107 (G): C 175.755 175.755 175.958 -0.203 RESID 107 (G): CA 46.427 46.427 46.624 -0.197 RESID 107 (G): H 8.317 8.317 8.398 -0.081 RESID 108 (I): N 120.595 120.595 121.883 -1.288 RESID 108 (I): HA 3.949 3.949 3.655 0.294 RESID 108 (I): C 176.816 176.816 177.401 -0.585 RESID 108 (I): CA 65.522 65.522 64.953 0.569 RESID 108 (I): CB 37.484 37.484 37.703 -0.219 RESID 108 (I): H 8.099 8.099 7.830 0.269 RESID 109 (D): N 121.592 121.592 118.971 2.621 RESID 109 (D): HA 4.317 4.317 4.227 0.090 RESID 109 (D): C 176.972 176.972 178.465 -1.493 RESID 109 (D): CA 57.157 57.157 57.947 -0.790 RESID 109 (D): CB 39.868 39.868 39.750 0.118 RESID 109 (D): H 8.234 8.234 8.445 -0.211 RESID 110 (R): N 118.062 118.062 120.055 -1.993 RESID 110 (R): HA 4.014 4.014 4.135 -0.120 RESID 110 (R): C 176.625 176.625 178.636 -2.011 RESID 110 (R): CA 59.739 59.739 59.204 0.535 RESID 110 (R): CB 30.115 30.115 30.342 -0.227 RESID 110 (R): H 7.788 7.788 7.445 0.343 RESID 111 (L): N 120.157 120.157 120.888 -0.731 RESID 111 (L): HA 3.941 3.941 3.976 -0.035 RESID 111 (L): CA 58.442 58.442 58.399 0.043 RESID 111 (L): CB 41.974 41.974 42.140 -0.166 RESID 111 (L): H 7.966 7.966 8.240 -0.274 RESID 112 (C): N 116.886 116.886 116.924 -0.038 RESID 112 (C): HA 4.047 4.047 3.995 0.052 RESID 112 (C): C 177.817 177.817 177.249 0.568 RESID 112 (C): CA 64.614 64.614 64.477 0.137 RESID 112 (C): CB 27.053 27.053 27.383 -0.330 RESID 112 (C): H 8.405 8.405 8.267 0.138 RESID 113 (L): N 119.564 119.564 122.538 -2.974 RESID 113 (L): HA 4.059 4.059 4.018 0.041 RESID 113 (L): C 179.889 179.889 178.255 1.634 RESID 113 (L): CA 58.510 58.510 58.371 0.139 RESID 113 (L): CB 41.909 41.909 42.024 -0.115 RESID 113 (L): H 8.165 8.165 8.133 0.032 RESID 114 (M): N 120.780 120.780 118.268 2.512 RESID 114 (M): HA 4.058 4.058 3.962 0.096 RESID 114 (M): C 178.998 178.998 178.360 0.638 RESID 114 (M): CA 59.512 59.512 59.327 0.185 RESID 114 (M): CB 31.952 31.952 32.393 -0.441 RESID 114 (M): H 8.487 8.487 8.454 0.033 RESID 115 (A): N 121.292 121.292 122.028 -0.736 RESID 115 (A): HA 3.991 3.991 4.182 -0.191 RESID 115 (A): C 177.967 177.967 179.373 -1.406 RESID 115 (A): CA 55.595 55.595 54.983 0.612 RESID 115 (A): CB 18.239 18.239 18.145 0.094 RESID 115 (A): H 8.650 8.650 8.377 0.273 RESID 116 (F): N 116.448 116.448 119.188 -2.740 RESID 116 (F): HA 4.160 4.160 4.171 -0.011 RESID 116 (F): C 178.156 178.156 177.351 0.805 RESID 116 (F): CA 61.427 61.427 58.946 2.481 RESID 116 (F): CB 38.386 38.386 39.006 -0.620 RESID 116 (F): H 8.643 8.643 8.004 0.639 RESID 117 (S): N 117.735 117.735 115.833 1.902 RESID 117 (S): HA 4.106 4.106 3.895 0.211 RESID 117 (S): C 176.592 176.592 176.442 0.150 RESID 117 (S): CA 63.216 63.216 62.493 0.723 RESID 117 (S): H 7.820 7.820 8.618 -0.798 RESID 118 (V): N 123.351 123.351 121.006 2.345 RESID 118 (V): HA 3.589 3.589 3.680 -0.091 RESID 118 (V): C 178.998 178.998 177.033 1.965 RESID 118 (V): CA 67.572 67.572 65.452 2.120 RESID 118 (V): CB 31.791 31.791 31.583 0.208 RESID 118 (V): H 8.564 8.564 7.331 1.233 RESID 119 (F): N 121.439 121.439 119.953 1.486 RESID 119 (F): HA 4.031 4.031 4.150 -0.119 RESID 119 (F): CA 61.672 61.672 62.191 -0.519 RESID 119 (F): CB 38.397 38.397 38.547 -0.150 RESID 119 (F): H 8.683 8.683 7.909 0.774 RESID 120 (T): HA 3.727 3.727 3.947 -0.220 RESID 120 (T): C 176.743 176.743 176.315 0.428 RESID 120 (T): CA 68.301 68.301 66.107 2.194 RESID 121 (I): N 118.724 118.724 122.369 -3.645 RESID 121 (I): HA 3.587 3.587 3.752 -0.165 RESID 121 (I): C 176.625 176.625 177.489 -0.864 RESID 121 (I): CA 65.501 65.501 65.367 0.134 RESID 121 (I): CB 37.452 37.452 37.866 -0.414 RESID 121 (I): H 8.021 8.021 7.250 0.771 RESID 122 (I): N 119.435 119.435 119.108 0.327 RESID 122 (I): HA 3.620 3.620 3.753 -0.133 RESID 122 (I): C 177.540 177.540 177.975 -0.435 RESID 122 (I): CA 65.522 65.522 62.849 2.673 RESID 122 (I): CB 37.441 37.441 36.277 1.164 RESID 122 (I): H 7.894 7.894 8.514 -0.620 RESID 123 (C): N 116.809 116.809 119.569 -2.760 RESID 123 (C): HA 3.885 3.885 3.566 0.319 RESID 123 (C): C 177.425 177.425 176.383 1.042 RESID 123 (C): CA 64.121 64.121 63.724 0.397 RESID 123 (C): CB 26.940 26.940 26.559 0.381 RESID 123 (C): H 8.206 8.206 7.823 0.383 RESID 124 (T): N 115.712 115.712 115.738 -0.026 RESID 124 (T): HA 3.710 3.710 3.913 -0.203 RESID 124 (T): CA 68.236 68.236 66.314 1.923 RESID 124 (T): H 7.901 7.901 7.572 0.329 RESID 125 (I): N 118.755 118.755 118.647 0.108 RESID 125 (I): HA 3.717 3.717 3.963 -0.246 RESID 125 (I): CA 65.759 65.759 61.979 3.780 RESID 125 (I): CB 37.623 37.623 36.624 0.999 RESID 125 (I): H 7.939 7.939 7.430 0.509 RESID 126 (G): N 105.948 105.948 109.603 -3.655 RESID 126 (G): C 175.794 175.794 176.205 -0.411 RESID 126 (G): CA 46.427 46.427 47.194 -0.767 RESID 126 (G): H 8.383 8.383 7.803 0.580 RESID 127 (I): N 120.859 120.859 119.161 1.698 RESID 127 (I): HA 3.959 3.959 4.043 -0.084 RESID 127 (I): C 177.090 177.090 177.597 -0.507 RESID 127 (I): CA 63.120 63.120 63.679 -0.559 RESID 127 (I): CB 37.742 37.742 37.788 -0.046 RESID 127 (I): H 8.095 8.095 7.975 0.120 RESID 128 (L): N 122.601 122.601 121.964 0.637 RESID 128 (L): HA 4.118 4.118 4.063 0.055 RESID 128 (L): C 178.269 178.269 178.019 0.250 RESID 128 (L): CA 57.521 57.521 57.882 -0.361 RESID 128 (L): CB 42.130 42.130 42.484 -0.354 RESID 128 (L): H 8.373 8.373 7.376 0.997 RESID 129 (M): N 116.856 116.856 116.022 0.834 RESID 129 (M): HA 4.117 4.117 4.254 -0.137 RESID 129 (M): C 176.393 176.393 178.133 -1.740 RESID 129 (M): CA 57.183 57.183 57.045 0.137 RESID 129 (M): H 7.992 7.992 7.724 0.268 RESID 130 (S): N 112.314 112.314 114.760 -2.446 RESID 130 (S): HA 4.407 4.407 4.459 -0.052 RESID 130 (S): C 173.598 173.598 175.021 -1.423 RESID 130 (S): CA 59.453 59.453 59.526 -0.073 RESID 130 (S): CB 63.992 63.992 64.114 -0.122 RESID 130 (S): H 7.511 7.511 7.745 -0.234 RESID 131 (A): N 124.666 124.666 124.411 0.255 RESID 131 (A): HA 4.471 4.471 4.756 -0.285 RESID 131 (A): CA 51.231 51.231 49.836 1.395 RESID 131 (A): CB 18.419 18.419 19.188 -0.769 RESID 131 (A): H 7.704 7.704 7.708 -0.004 RESID 132 (P): HA 4.401 4.401 4.616 -0.215 RESID 132 (P): C 176.530 176.530 176.246 0.284 RESID 132 (P): CA 64.164 64.164 62.169 1.995 RESID 132 (P): CB 31.192 31.192 32.615 -1.423 RESID 133 (N): N 114.774 114.774 118.302 -3.528 RESID 133 (N): HA 4.534 4.534 4.921 -0.387 RESID 133 (N): C 175.456 175.456 175.005 0.451 RESID 133 (N): CA 54.058 54.058 52.810 1.248 RESID 133 (N): CB 38.435 38.435 39.717 -1.282 RESID 133 (N): H 8.180 8.180 8.383 -0.203 RESID 134 (F): N 118.679 118.679 123.153 -4.474 RESID 134 (F): HA 4.538 4.538 4.694 -0.156 RESID 134 (F): C 175.080 175.080 174.636 0.444 RESID 134 (F): CA 58.653 58.653 57.560 1.093 RESID 134 (F): CB 39.594 39.594 39.261 0.333 RESID 134 (F): H 7.953 7.953 8.671 -0.718 RESID 135 (V): N 115.300 115.300 121.135 -5.835 RESID 135 (V): HA 4.063 4.063 4.287 -0.224 RESID 135 (V): C 174.837 174.837 175.490 -0.653 RESID 135 (V): CA 62.330 62.330 61.458 0.872 RESID 135 (V): CB 32.947 32.947 33.089 -0.142 RESID 135 (V): H 7.556 7.556 7.621 -0.065 RESID 136 (E): N 121.084 121.084 126.292 -5.208 RESID 136 (E): HA 4.281 4.281 4.322 -0.041 RESID 136 (E): C 174.971 174.971 176.777 -1.806 RESID 136 (E): CA 56.302 56.302 56.535 -0.233 RESID 136 (E): CB 29.836 29.836 30.342 -0.506 RESID 136 (E): H 7.851 7.851 8.437 -0.586 N HA C CA CB H RESID 6 (E): -0.278 -0.134 -0.363 0.451 0.980 -0.578 RESID 7 (L): -2.430 -0.103 -0.239 0.037 0.051 0.333 RESID 8 (Y): 0.382 -0.015 -0.224 -1.361 0.286 0.058 RESID 9 (Y): -1.483 -0.038 0.168 -0.148 -0.397 -0.460 RESID 10 (G): -1.418 ----- -0.830 0.143 ----- 0.186 RESID 11 (L): -0.872 0.196 -0.707 0.243 0.157 0.577 RESID 12 (N): -1.569 -0.058 -1.186 0.024 1.011 0.241 RESID 13 (L): -1.492 -0.014 -0.704 -0.151 -0.109 0.237 RESID 14 (L): 0.396 0.070 ----- -1.139 0.443 0.367 RESID 15 (I): 2.555 -0.275 ----- -1.243 2.317 0.169 RESID 16 (P): ----- -0.171 -1.500 0.806 -0.066 ----- RESID 17 (C): -4.633 0.103 0.519 -0.177 -0.651 -0.276 RESID 18 (V): 1.924 -0.105 ----- 0.586 -0.301 0.429 RESID 19 (L): 0.045 -0.015 -0.325 0.160 0.303 0.695 RESID 20 (I): -1.162 0.066 -0.846 -0.325 0.129 -0.074 RESID 21 (S): 0.078 0.119 -0.363 1.590 ----- -0.005 RESID 22 (A): -2.277 0.060 ----- 0.797 -0.052 0.574 RESID 23 (L): ----- -0.019 ----- 0.998 ----- ----- RESID 24 (A): -1.919 -0.156 -0.483 0.663 0.038 0.237 RESID 25 (L): -4.024 0.151 -0.092 0.202 -0.023 0.033 RESID 26 (L): -5.354 0.052 -1.013 -0.417 0.534 0.388 RESID 27 (V): -3.610 -0.240 ----- 1.212 0.365 0.370 RESID 28 (F): -3.635 0.110 -1.584 -0.928 -0.223 -0.189 RESID 29 (L): 0.628 0.151 -0.099 -1.017 -0.373 0.070 RESID 30 (L): 1.433 -0.320 ----- 2.132 -0.985 0.194 RESID 31 (P): ----- -0.064 0.380 0.568 0.347 ----- RESID 32 (A): -2.981 -0.372 0.537 1.879 -2.012 0.405 RESID 33 (D): -2.838 -0.269 0.811 -0.177 -0.128 -0.055 RESID 34 (S): 1.205 -0.225 0.360 1.029 -0.582 -0.136 RESID 35 (G): 0.952 ----- 0.345 1.248 ----- 0.583 RESID 36 (E): 0.140 0.119 ----- -1.304 0.107 -0.474 RESID 37 (K): 4.226 -0.122 ----- -1.035 0.329 0.214 RESID 38 (I): -0.827 -0.230 ----- 0.938 -0.071 0.308 RESID 39 (S): -0.794 -0.189 -0.854 1.503 ----- 0.072 RESID 40 (L): 1.011 -0.312 -0.598 1.335 0.352 -0.128 RESID 41 (G): -1.676 ----- ----- 0.487 ----- 0.165 RESID 42 (I): ----- -0.287 ----- 1.247 ----- ----- RESID 43 (T): -0.893 -0.308 -0.839 1.229 ----- 0.480 RESID 44 (V): 4.242 -0.254 0.474 1.628 1.119 0.461 RESID 45 (L): -2.709 -0.007 1.117 0.893 1.239 0.645 RESID 46 (L): 1.260 -0.090 -0.307 0.701 0.155 0.373 RESID 47 (S): 0.321 -0.249 ----- 2.376 0.206 0.182 RESID 48 (L): ----- -0.208 -0.292 0.453 -0.169 ----- RESID 49 (T): 1.491 -0.381 -0.782 2.291 ----- 0.536 RESID 50 (V): -1.696 -0.393 -0.851 1.708 0.542 0.472 RESID 51 (F): -1.602 -0.067 -0.515 -0.398 ----- 0.493 RESID 52 (M): -3.810 -0.067 0.040 -1.031 -0.878 -0.489 RESID 53 (L): 0.023 0.006 -0.723 -0.273 0.629 0.464 RESID 54 (L): -0.682 0.176 -1.184 0.067 0.618 0.571 RESID 55 (V): -0.884 -0.172 -0.391 0.717 1.168 0.457 RESID 56 (A): -2.394 -0.133 0.108 0.148 0.203 -0.162 RESID 57 (E): -5.522 0.163 -1.357 -1.544 -0.080 -0.125 RESID 58 (I): -0.091 0.206 -1.179 -0.784 -0.015 0.243 RESID 59 (M): -1.210 -0.352 ----- 2.882 0.236 0.118 RESID 60 (P): ----- -0.183 0.276 1.196 -1.214 ----- RESID 61 (S): 0.371 -0.292 0.963 0.977 -0.058 -0.054 RESID 62 (T): -1.816 -0.011 -0.800 -0.214 ----- -0.133 RESID 63 (S): -0.678 0.032 -0.374 -0.348 0.591 0.027 RESID 64 (D): 1.382 -0.351 1.052 1.226 -2.442 0.196 RESID 65 (S): 0.716 -0.199 0.512 0.173 0.519 -0.407 RESID 66 (S): 0.014 -0.096 ----- 1.042 0.976 0.114 RESID 67 (P): ----- -0.359 0.567 0.871 -1.771 ----- RESID 68 (S): -3.432 -0.011 -0.523 -0.440 -0.009 -0.407 RESID 69 (I): -0.467 -0.064 0.509 0.932 -0.498 0.104 RESID 70 (A): 0.171 -0.191 0.005 0.449 0.498 -0.075 RESID 71 (Q): -2.084 -0.106 ----- 0.229 0.061 -0.030 RESID 72 (Y): 0.573 -0.123 1.096 0.317 -0.223 0.655 RESID 73 (F): -2.562 -0.071 0.167 -0.619 -1.016 -0.348 RESID 74 (A): 0.653 -0.138 -0.282 0.649 0.567 0.010 RESID 75 (S): -0.582 -0.207 ----- 1.678 ----- 0.293 RESID 76 (T): -2.346 -0.691 0.263 1.694 ----- 0.823 RESID 77 (M): -1.375 0.061 ----- 0.201 -0.412 0.691 RESID 78 (I): -0.564 -0.252 ----- 1.768 0.767 0.726 RESID 79 (I): -0.447 0.073 0.339 1.757 -0.483 0.838 RESID 80 (V): -1.019 0.303 ----- 0.583 0.229 0.220 RESID 81 (G): -0.976 ----- -1.133 0.791 ----- 0.577 RESID 82 (L): -0.212 0.098 -0.379 1.014 0.942 1.117 RESID 83 (S): 0.306 -0.022 ----- 1.909 ----- 0.537 RESID 84 (V): 3.716 -0.399 ----- 2.340 ----- 1.320 RESID 85 (V): -4.319 -0.243 -0.512 1.048 -0.151 1.298 RESID 86 (V): -0.180 -0.506 1.006 2.606 0.017 -0.614 RESID 87 (T): 1.471 -0.436 -1.312 3.318 ----- 0.299 RESID 88 (V): -0.047 -0.171 -0.455 1.670 0.863 0.233 RESID 89 (I): -1.508 0.218 -0.403 1.228 1.104 1.118 RESID 90 (V): -0.139 -0.084 ----- -1.962 ----- 0.526 RESID 91 (L): -1.454 0.287 ----- -1.574 0.299 0.107 RESID 92 (Q): ----- 0.414 -2.156 -1.071 0.956 ----- RESID 93 (Y): 5.413 -0.021 0.094 -0.332 -0.005 0.828 RESID 94 (H): 6.354 -0.235 ----- 0.941 -0.143 0.271 RESID 95 (H): -3.479 0.019 ----- -1.650 -1.163 -0.248 RESID 96 (H): ----- -0.226 -0.155 -0.961 -1.735 ----- RESID 97 (D): -2.083 0.058 ----- 0.515 -0.826 0.163 RESID 98 (P): ----- -0.068 0.184 1.337 -0.932 ----- RESID 99 (D): -5.031 0.138 -0.045 -1.184 -0.583 -0.278 RESID 100 (G): 1.551 ----- 1.038 0.862 ----- 0.334 RESID 101 (G): -4.352 ----- 0.123 0.492 ----- 0.060 RESID 102 (E): -3.347 -0.147 0.471 0.700 -0.154 -0.150 RESID 103 (G): -2.731 ----- 1.986 0.902 ----- -0.255 RESID 104 (G): -0.279 ----- 1.602 0.000 ----- -0.254 RESID 105 (G): -0.720 ----- 1.321 1.431 ----- 0.422 RESID 106 (E): 1.422 -0.346 -0.557 2.766 -1.905 -0.003 RESID 107 (G): -0.636 ----- -0.203 -0.197 ----- -0.081 RESID 108 (I): -1.288 0.294 -0.585 0.569 -0.219 0.269 RESID 109 (D): 2.621 0.090 -1.493 -0.790 0.118 -0.211 RESID 110 (R): -1.993 -0.120 -2.011 0.535 -0.227 0.343 RESID 111 (L): -0.731 -0.035 ----- 0.043 -0.166 -0.274 RESID 112 (C): -0.038 0.052 0.568 0.137 -0.330 0.138 RESID 113 (L): -2.974 0.041 1.634 0.139 -0.115 0.032 RESID 114 (M): 2.512 0.096 0.638 0.185 -0.441 0.033 RESID 115 (A): -0.736 -0.191 -1.406 0.612 0.094 0.273 RESID 116 (F): -2.740 -0.011 0.805 2.481 -0.620 0.639 RESID 117 (S): 1.902 0.211 0.150 0.723 ----- -0.798 RESID 118 (V): 2.345 -0.091 1.965 2.120 0.208 1.233 RESID 119 (F): 1.486 -0.119 ----- -0.519 -0.150 0.774 RESID 120 (T): ----- -0.220 0.428 2.194 ----- ----- RESID 121 (I): -3.645 -0.165 -0.864 0.134 -0.414 0.771 RESID 122 (I): 0.327 -0.133 -0.435 2.673 1.164 -0.620 RESID 123 (C): -2.760 0.319 1.042 0.397 0.381 0.383 RESID 124 (T): -0.026 -0.203 ----- 1.923 ----- 0.329 RESID 125 (I): 0.108 -0.246 ----- 3.780 0.999 0.509 RESID 126 (G): -3.655 ----- -0.411 -0.767 ----- 0.580 RESID 127 (I): 1.698 -0.084 -0.507 -0.559 -0.046 0.120 RESID 128 (L): 0.637 0.055 0.250 -0.361 -0.354 0.997 RESID 129 (M): 0.834 -0.137 -1.740 0.137 ----- 0.268 RESID 130 (S): -2.446 -0.052 -1.423 -0.073 -0.122 -0.234 RESID 131 (A): 0.255 -0.285 ----- 1.395 -0.769 -0.004 RESID 132 (P): ----- -0.215 0.284 1.995 -1.423 ----- RESID 133 (N): -3.528 -0.387 0.451 1.248 -1.282 -0.203 RESID 134 (F): -4.474 -0.156 0.444 1.093 0.333 -0.718 RESID 135 (V): -5.835 -0.224 -0.653 0.872 -0.142 -0.065 RESID 136 (E): -5.208 -0.041 -1.806 -0.233 -0.506 -0.586 DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 120 Average Difference: 0.822 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 132 Average Difference: 0.083 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 100 Average Difference: 0.159 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 132 Average Difference: -0.570 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 0.753 ppm Count: 103 Average Difference: 0.041 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 120 Average Difference: -0.193 +/- 0.432 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.298 -2.267 RESID 5 (E): HA 4.023 4.023 4.224 -0.201 RESID 5 (E): C 178.676 178.676 178.421 0.255 RESID 5 (E): CA 59.308 59.308 59.492 -0.184 RESID 5 (E): CB 29.905 29.905 29.222 0.683 RESID 5 (E): H 7.978 7.978 8.888 -0.910 RESID 6 (E): N 118.528 118.528 119.438 -0.910 RESID 6 (E): HA 4.033 4.033 4.205 -0.172 RESID 6 (E): C 178.335 178.335 178.583 -0.248 RESID 6 (E): CA 59.526 59.526 58.979 0.547 RESID 6 (E): CB 29.739 29.739 28.300 1.438 RESID 6 (E): H 8.159 8.159 8.800 -0.641 RESID 7 (L): N 119.046 119.046 121.439 -2.393 RESID 7 (L): HA 4.019 4.019 4.014 0.005 RESID 7 (L): C 178.172 178.172 178.568 -0.396 RESID 7 (L): CA 58.024 58.024 58.043 -0.019 RESID 7 (L): CB 41.907 41.907 41.935 -0.028 RESID 7 (L): H 7.859 7.859 7.218 0.641 RESID 8 (Y): N 117.575 117.575 116.875 0.700 RESID 8 (Y): HA 4.097 4.097 4.179 -0.082 RESID 8 (Y): C 177.996 177.996 178.028 -0.032 RESID 8 (Y): CA 60.965 60.965 62.108 -1.143 RESID 8 (Y): CB 38.223 38.223 38.031 0.192 RESID 8 (Y): H 7.983 7.983 7.638 0.345 RESID 9 (Y): N 119.102 119.102 121.079 -1.977 RESID 9 (Y): HA 4.131 4.131 4.111 0.020 RESID 9 (Y): C 178.111 178.111 177.937 0.174 RESID 9 (Y): CA 61.429 61.429 61.581 -0.152 RESID 9 (Y): CB 38.322 38.322 38.533 -0.212 RESID 9 (Y): H 8.262 8.262 8.552 -0.290 RESID 10 (G): N 105.758 105.758 106.480 -0.722 RESID 10 (G): C 175.281 175.281 176.076 -0.795 RESID 10 (G): CA 47.308 47.308 47.082 0.226 RESID 10 (G): H 8.395 8.395 8.211 0.184 RESID 11 (L): N 121.046 121.046 122.081 -1.035 RESID 11 (L): HA 4.029 4.029 3.848 0.181 RESID 11 (L): C 177.943 177.943 178.760 -0.817 RESID 11 (L): CA 58.259 58.259 57.861 0.398 RESID 11 (L): CB 41.896 41.896 41.815 0.081 RESID 11 (L): H 8.496 8.496 7.543 0.953 RESID 12 (N): N 115.257 115.257 116.769 -1.512 RESID 12 (N): HA 4.351 4.351 4.422 -0.071 RESID 12 (N): C 175.617 175.617 177.300 -1.683 RESID 12 (N): CA 56.044 56.044 55.940 0.104 RESID 12 (N): CB 39.643 39.643 38.556 1.087 RESID 12 (N): H 7.867 7.867 7.822 0.045 RESID 13 (L): N 115.485 115.485 118.056 -2.571 RESID 13 (L): HA 4.381 4.381 4.322 0.059 RESID 13 (L): C 177.603 177.603 178.156 -0.553 RESID 13 (L): CA 56.297 56.297 56.606 -0.309 RESID 13 (L): CB 42.221 42.221 42.486 -0.265 RESID 13 (L): H 7.405 7.405 7.444 -0.039 RESID 14 (L): N 121.588 121.588 120.858 0.730 RESID 14 (L): HA 4.229 4.229 4.076 0.153 RESID 14 (L): CA 56.314 56.314 57.693 -1.379 RESID 14 (L): CB 42.156 42.156 41.927 0.229 RESID 14 (L): H 8.152 8.152 7.770 0.382 RESID 15 (I): N 124.062 124.062 121.313 2.749 RESID 15 (I): HA 3.505 3.505 3.808 -0.303 RESID 15 (I): CA 65.938 65.938 67.141 -1.203 RESID 15 (I): CB 37.441 37.441 35.109 2.332 RESID 15 (I): H 8.053 8.053 7.865 0.188 RESID 16 (P): HA 4.110 4.110 4.286 -0.176 RESID 16 (P): C 177.481 177.481 179.032 -1.551 RESID 16 (P): CA 66.636 66.636 65.771 0.865 RESID 16 (P): CB 31.007 31.007 31.048 -0.041 RESID 17 (C): N 113.246 113.246 117.678 -4.432 RESID 17 (C): HA 3.931 3.931 3.989 -0.058 RESID 17 (C): C 177.471 177.471 177.288 0.183 RESID 17 (C): CA 64.467 64.467 64.590 -0.123 RESID 17 (C): CB 26.898 26.898 27.430 -0.532 RESID 17 (C): H 7.212 7.212 7.600 -0.388 RESID 18 (V): N 121.584 121.584 120.237 1.347 RESID 18 (V): HA 3.549 3.549 3.838 -0.289 RESID 18 (V): CA 66.975 66.975 65.275 1.700 RESID 18 (V): CB 31.769 31.769 31.544 0.225 RESID 18 (V): H 8.430 8.430 8.079 0.351 RESID 19 (L): N 121.697 121.697 122.194 -0.497 RESID 19 (L): HA 3.958 3.958 4.000 -0.042 RESID 19 (L): C 178.109 178.109 178.610 -0.501 RESID 19 (L): CA 58.271 58.271 58.248 0.022 RESID 19 (L): CB 41.971 41.971 41.770 0.201 RESID 19 (L): H 8.236 8.236 7.568 0.668 RESID 20 (I): N 116.592 116.592 118.692 -2.100 RESID 20 (I): HA 3.617 3.617 3.515 0.102 RESID 20 (I): C 176.990 176.990 178.169 -1.179 RESID 20 (I): CA 65.162 65.162 65.865 -0.703 RESID 20 (I): CB 37.441 37.441 37.365 0.076 RESID 20 (I): H 8.316 8.316 8.567 -0.251 RESID 21 (S): N 115.835 115.835 115.283 0.552 RESID 21 (S): HA 4.054 4.054 3.982 0.072 RESID 21 (S): C 176.114 176.114 176.645 -0.531 RESID 21 (S): CA 63.600 63.600 62.168 1.432 RESID 21 (S): H 7.764 7.764 7.775 -0.011 RESID 22 (A): N 122.587 122.587 124.635 -2.048 RESID 22 (A): HA 3.957 3.957 4.087 -0.130 RESID 22 (A): CA 56.071 56.071 55.143 0.928 RESID 22 (A): CB 18.245 18.245 18.043 0.202 RESID 22 (A): H 8.242 8.242 7.698 0.544 RESID 23 (L): HA 3.934 3.934 4.031 -0.097 RESID 23 (L): CA 58.245 58.245 57.376 0.869 RESID 24 (A): N 119.601 119.601 121.707 -2.106 RESID 24 (A): HA 3.945 3.945 4.024 -0.079 RESID 24 (A): C 178.759 178.759 179.200 -0.441 RESID 24 (A): CA 55.452 55.452 54.834 0.618 RESID 24 (A): CB 18.309 18.309 18.514 -0.205 RESID 24 (A): H 8.324 8.324 8.201 0.123 RESID 25 (L): N 116.470 116.470 121.127 -4.657 RESID 25 (L): HA 3.955 3.955 3.785 0.170 RESID 25 (L): C 178.370 178.370 178.571 -0.201 RESID 25 (L): CA 58.173 58.173 58.172 0.001 RESID 25 (L): CB 41.952 41.952 41.920 0.032 RESID 25 (L): H 8.063 8.063 7.761 0.302 RESID 26 (L): N 112.846 112.846 118.751 -5.905 RESID 26 (L): HA 4.048 4.048 3.944 0.104 RESID 26 (L): C 178.264 178.264 179.055 -0.791 RESID 26 (L): CA 58.232 58.232 58.393 -0.161 RESID 26 (L): CB 42.116 42.116 41.923 0.193 RESID 26 (L): H 8.096 8.096 7.555 0.541 RESID 27 (V): N 114.825 114.825 117.717 -2.892 RESID 27 (V): HA 3.560 3.560 3.748 -0.188 RESID 27 (V): CA 66.180 66.180 65.786 0.394 RESID 27 (V): CB 31.662 31.662 31.635 0.027 RESID 27 (V): H 7.901 7.901 7.234 0.667 RESID 28 (F): N 116.056 116.056 120.510 -4.454 RESID 28 (F): HA 4.268 4.268 4.240 0.028 RESID 28 (F): C 176.498 176.498 177.009 -0.511 RESID 28 (F): CA 60.731 60.731 61.718 -0.987 RESID 28 (F): CB 38.365 38.365 38.842 -0.477 RESID 28 (F): H 7.951 7.951 8.350 -0.399 RESID 29 (L): N 116.753 116.753 115.431 1.322 RESID 29 (L): HA 4.335 4.335 4.175 0.160 RESID 29 (L): C 176.971 176.971 176.563 0.408 RESID 29 (L): CA 55.598 55.598 56.785 -1.187 RESID 29 (L): CB 41.956 41.956 42.592 -0.636 RESID 29 (L): H 7.923 7.923 7.687 0.236 RESID 30 (L): N 119.945 119.945 119.673 0.272 RESID 30 (L): HA 4.419 4.419 4.679 -0.260 RESID 30 (L): CA 54.251 54.251 50.869 3.382 RESID 30 (L): CB 41.985 41.985 43.526 -1.540 RESID 30 (L): H 7.463 7.463 7.319 0.144 RESID 31 (P): HA 4.483 4.483 4.446 0.037 RESID 31 (P): C 176.353 176.353 175.590 0.763 RESID 31 (P): CA 63.133 63.133 62.543 0.590 RESID 31 (P): CB 31.189 31.189 30.913 0.276 RESID 32 (A): N 123.652 123.652 126.130 -2.478 RESID 32 (A): HA 4.242 4.242 4.360 -0.118 RESID 32 (A): C 177.196 177.196 176.890 0.306 RESID 32 (A): CA 52.857 52.857 50.669 2.188 RESID 32 (A): CB 19.335 19.335 21.388 -2.053 RESID 32 (A): H 8.195 8.195 7.535 0.660 RESID 33 (D): N 118.001 118.001 119.220 -1.219 RESID 33 (D): HA 4.553 4.553 4.854 -0.301 RESID 33 (D): C 176.625 176.625 176.538 0.087 RESID 33 (D): CA 54.352 54.352 54.735 -0.383 RESID 33 (D): CB 41.214 41.214 41.187 0.027 RESID 33 (D): H 8.239 8.239 8.884 -0.645 RESID 34 (S): N 115.720 115.720 114.815 0.905 RESID 34 (S): HA 4.293 4.293 4.482 -0.189 RESID 34 (S): C 175.478 175.478 175.824 -0.346 RESID 34 (S): CA 60.288 60.288 59.112 1.176 RESID 34 (S): CB 63.500 63.500 63.609 -0.109 RESID 34 (S): H 8.172 8.172 8.299 -0.127 RESID 35 (G): N 109.872 109.872 108.880 0.992 RESID 35 (G): C 175.245 175.245 174.995 0.250 RESID 35 (G): CA 46.463 46.463 45.122 1.341 RESID 35 (G): H 8.473 8.473 7.787 0.686 RESID 36 (E): N 121.668 121.668 121.301 0.367 RESID 36 (E): HA 4.185 4.185 4.050 0.135 RESID 36 (E): CA 58.361 58.361 60.018 -1.657 RESID 36 (E): CB 29.664 29.664 29.453 0.211 RESID 36 (E): H 8.240 8.240 8.705 -0.465 RESID 37 (K): N 124.380 124.380 119.505 4.875 RESID 37 (K): HA 3.934 3.934 3.934 0.000 RESID 37 (K): CA 58.205 58.205 59.475 -1.270 RESID 37 (K): CB 31.843 31.843 31.746 0.097 RESID 37 (K): H 8.433 8.433 8.322 0.111 RESID 38 (I): N 116.747 116.747 113.769 2.978 RESID 38 (I): HA 3.696 3.696 3.730 -0.034 RESID 38 (I): CA 64.800 64.800 63.942 0.858 RESID 38 (I): CB 37.774 37.774 37.092 0.682 RESID 38 (I): H 8.249 8.249 7.866 0.383 RESID 39 (S): N 115.805 115.805 117.102 -1.297 RESID 39 (S): HA 4.027 4.027 4.148 -0.121 RESID 39 (S): C 176.123 176.123 177.137 -1.014 RESID 39 (S): CA 63.514 63.514 62.000 1.514 RESID 39 (S): H 8.136 8.136 7.971 0.165 RESID 40 (L): N 121.327 121.327 120.176 1.151 RESID 40 (L): HA 3.966 3.966 4.350 -0.384 RESID 40 (L): C 178.392 178.392 179.170 -0.778 RESID 40 (L): CA 58.256 58.256 56.248 2.008 RESID 40 (L): CB 41.909 41.909 40.693 1.216 RESID 40 (L): H 8.228 8.228 7.639 0.589 RESID 41 (G): N 107.044 107.044 109.166 -2.122 RESID 41 (G): CA 48.005 48.005 47.397 0.608 RESID 41 (G): H 8.482 8.482 7.699 0.783 RESID 42 (I): HA 3.661 3.661 4.096 -0.435 RESID 42 (I): CA 65.217 65.217 61.297 3.920 RESID 43 (T): N 117.322 117.322 117.587 -0.265 RESID 43 (T): HA 3.625 3.625 3.924 -0.299 RESID 43 (T): C 175.995 175.995 176.340 -0.345 RESID 43 (T): CA 68.666 68.666 67.547 1.119 RESID 43 (T): H 8.011 8.011 7.474 0.537 RESID 44 (V): N 123.833 123.833 121.182 2.651 RESID 44 (V): HA 3.569 3.569 3.912 -0.343 RESID 44 (V): C 178.191 178.191 177.336 0.855 RESID 44 (V): CA 67.248 67.248 64.570 2.678 RESID 44 (V): CB 31.576 31.576 31.305 0.272 RESID 44 (V): H 8.278 8.278 7.607 0.671 RESID 45 (L): N 118.865 118.865 121.642 -2.777 RESID 45 (L): HA 4.048 4.048 4.051 -0.003 RESID 45 (L): C 180.075 180.075 179.049 1.026 RESID 45 (L): CA 58.717 58.717 58.130 0.586 RESID 45 (L): CB 41.974 41.974 41.025 0.949 RESID 45 (L): H 8.038 8.038 7.431 0.607 RESID 46 (L): N 120.099 120.099 118.435 1.664 RESID 46 (L): HA 3.982 3.982 4.144 -0.162 RESID 46 (L): C 178.433 178.433 178.803 -0.370 RESID 46 (L): CA 58.396 58.396 57.571 0.826 RESID 46 (L): CB 41.968 41.968 41.989 -0.021 RESID 46 (L): H 8.887 8.887 8.497 0.390 RESID 47 (S): N 115.346 115.346 115.770 -0.424 RESID 47 (S): HA 4.046 4.046 4.274 -0.228 RESID 47 (S): CA 63.653 63.653 62.113 1.540 RESID 47 (S): CB 63.274 63.274 63.036 0.237 RESID 47 (S): H 8.128 8.128 7.590 0.538 RESID 48 (L): HA 3.956 3.956 4.239 -0.283 RESID 48 (L): C 178.008 178.008 178.142 -0.134 RESID 48 (L): CA 58.397 58.397 58.160 0.237 RESID 48 (L): CB 41.888 41.888 42.104 -0.216 RESID 49 (T): N 115.799 115.799 114.414 1.385 RESID 49 (T): HA 3.725 3.725 4.100 -0.375 RESID 49 (T): C 175.952 175.952 176.918 -0.966 RESID 49 (T): CA 68.782 68.782 66.543 2.239 RESID 49 (T): H 8.267 8.267 7.662 0.605 RESID 50 (V): N 118.667 118.667 120.677 -2.010 RESID 50 (V): HA 3.511 3.511 3.739 -0.228 RESID 50 (V): C 177.285 177.285 178.070 -0.785 RESID 50 (V): CA 67.360 67.360 66.604 0.756 RESID 50 (V): CB 31.662 31.662 31.895 -0.233 RESID 50 (V): H 8.178 8.178 7.593 0.585 RESID 51 (F): N 118.529 118.529 118.583 -0.054 RESID 51 (F): HA 4.150 4.150 4.142 0.008 RESID 51 (F): C 177.051 177.051 177.759 -0.708 RESID 51 (F): CA 61.907 61.907 61.704 0.203 RESID 51 (F): H 8.255 8.255 7.941 0.314 RESID 52 (M): N 116.331 116.331 119.955 -3.624 RESID 52 (M): HA 4.128 4.128 4.056 0.072 RESID 52 (M): C 178.115 178.115 178.175 -0.060 RESID 52 (M): CA 58.882 58.882 60.001 -1.119 RESID 52 (M): CB 31.930 31.930 32.755 -0.825 RESID 52 (M): H 8.408 8.408 8.733 -0.325 RESID 53 (L): N 119.984 119.984 119.444 0.540 RESID 53 (L): HA 3.975 3.975 4.089 -0.114 RESID 53 (L): C 178.244 178.244 179.329 -1.085 RESID 53 (L): CA 58.144 58.144 57.913 0.231 RESID 53 (L): CB 42.116 42.116 41.203 0.913 RESID 53 (L): H 8.099 8.099 7.670 0.429 RESID 54 (L): N 118.145 118.145 120.941 -2.796 RESID 54 (L): HA 3.978 3.978 4.059 -0.081 RESID 54 (L): C 178.026 178.026 178.909 -0.883 RESID 54 (L): CA 58.259 58.259 57.907 0.352 RESID 54 (L): CB 42.116 42.116 41.143 0.973 RESID 54 (L): H 8.040 8.040 7.637 0.403 RESID 55 (V): N 117.236 117.236 118.051 -0.815 RESID 55 (V): HA 3.422 3.422 3.722 -0.300 RESID 55 (V): C 177.370 177.370 178.356 -0.986 RESID 55 (V): CA 66.793 66.793 65.186 1.607 RESID 55 (V): CB 31.930 31.930 30.312 1.618 RESID 55 (V): H 8.061 8.061 8.326 -0.265 RESID 56 (A): N 119.488 119.488 120.862 -1.374 RESID 56 (A): HA 3.953 3.953 4.131 -0.178 RESID 56 (A): C 178.769 178.769 178.591 0.178 RESID 56 (A): CA 54.712 54.712 54.488 0.224 RESID 56 (A): CB 18.659 18.659 18.530 0.129 RESID 56 (A): H 7.961 7.961 7.866 0.095 RESID 57 (E): N 113.390 113.390 119.360 -5.970 RESID 57 (E): HA 4.263 4.263 4.086 0.177 RESID 57 (E): C 177.300 177.300 178.526 -1.226 RESID 57 (E): CA 57.203 57.203 58.887 -1.684 RESID 57 (E): CB 29.578 29.578 29.601 -0.023 RESID 57 (E): H 7.618 7.618 7.553 0.065 RESID 58 (I): N 113.877 113.877 113.970 -0.093 RESID 58 (I): HA 4.176 4.176 3.951 0.225 RESID 58 (I): C 175.556 175.556 176.106 -0.550 RESID 58 (I): CA 61.911 61.911 62.907 -0.996 RESID 58 (I): CB 38.515 38.515 38.483 0.031 RESID 58 (I): H 7.676 7.676 7.405 0.271 RESID 59 (M): N 120.029 120.029 120.953 -0.924 RESID 59 (M): HA 4.567 4.567 4.918 -0.351 RESID 59 (M): CA 54.317 54.317 51.834 2.483 RESID 59 (M): CB 33.005 33.005 33.551 -0.546 RESID 59 (M): H 7.640 7.640 7.313 0.327 RESID 60 (P): HA 4.465 4.465 4.747 -0.282 RESID 60 (P): C 176.874 176.874 176.913 -0.039 RESID 60 (P): CA 63.525 63.525 62.531 0.994 RESID 60 (P): CB 31.232 31.232 32.659 -1.427 RESID 61 (S): N 115.199 115.199 113.914 1.285 RESID 61 (S): HA 4.476 4.476 4.686 -0.210 RESID 61 (S): C 174.979 174.979 173.985 0.994 RESID 61 (S): CA 58.527 58.527 58.740 -0.213 RESID 61 (S): CB 63.554 63.554 63.355 0.199 RESID 61 (S): H 8.313 8.313 8.552 -0.239 RESID 62 (T): N 114.342 114.342 109.962 4.380 RESID 62 (T): HA 4.407 4.407 4.563 -0.156 RESID 62 (T): C 174.765 174.765 173.945 0.820 RESID 62 (T): CA 61.995 61.995 61.851 0.144 RESID 62 (T): H 8.023 8.023 7.790 0.233 RESID 63 (S): N 116.548 116.548 116.398 0.150 RESID 63 (S): HA 4.404 4.404 4.574 -0.170 RESID 63 (S): C 174.351 174.351 174.062 0.289 RESID 63 (S): CA 58.748 58.748 58.551 0.197 RESID 63 (S): CB 63.992 63.992 64.214 -0.222 RESID 63 (S): H 8.190 8.190 8.184 0.006 RESID 64 (D): N 121.604 121.604 121.984 -0.380 RESID 64 (D): HA 4.504 4.504 4.864 -0.360 RESID 64 (D): C 176.016 176.016 174.912 1.104 RESID 64 (D): CA 54.587 54.587 53.685 0.902 RESID 64 (D): CB 41.293 41.293 43.421 -2.128 RESID 64 (D): H 8.166 8.166 8.035 0.131 RESID 65 (S): N 114.720 114.720 117.515 -2.795 RESID 65 (S): HA 4.429 4.429 4.657 -0.228 RESID 65 (S): C 174.398 174.398 173.769 0.629 RESID 65 (S): CA 58.612 58.612 58.769 -0.157 RESID 65 (S): CB 63.992 63.992 63.547 0.445 RESID 65 (S): H 8.022 8.022 8.482 -0.460 RESID 66 (S): N 117.939 117.939 118.127 -0.188 RESID 66 (S): HA 4.684 4.684 4.769 -0.085 RESID 66 (S): CA 57.401 57.401 55.772 1.629 RESID 66 (S): CB 64.027 64.027 63.181 0.846 RESID 66 (S): H 8.149 8.149 8.168 -0.019 RESID 67 (P): HA 4.373 4.373 4.681 -0.308 RESID 67 (P): C 177.094 177.094 176.127 0.967 RESID 67 (P): CA 63.920 63.920 62.934 0.986 RESID 67 (P): CB 31.275 31.275 32.367 -1.092 RESID 68 (S): N 115.315 115.315 115.595 -0.280 RESID 68 (S): HA 4.437 4.437 4.547 -0.110 RESID 68 (S): C 175.206 175.206 175.620 -0.414 RESID 68 (S): CA 58.830 58.830 59.426 -0.596 RESID 68 (S): CB 63.768 63.768 64.504 -0.736 RESID 68 (S): H 8.083 8.083 8.368 -0.285 RESID 69 (I): N 122.021 122.021 123.385 -1.364 RESID 69 (I): HA 3.947 3.947 4.245 -0.298 RESID 69 (I): C 177.493 177.493 176.849 0.644 RESID 69 (I): CA 64.525 64.525 63.184 1.341 RESID 69 (I): CB 37.602 37.602 38.161 -0.559 RESID 69 (I): H 8.452 8.452 8.355 0.097 RESID 70 (A): N 122.217 122.217 123.689 -1.472 RESID 70 (A): HA 3.964 3.964 4.063 -0.099 RESID 70 (A): C 179.564 179.564 179.535 0.029 RESID 70 (A): CA 55.603 55.603 55.142 0.460 RESID 70 (A): CB 18.255 18.255 17.960 0.295 RESID 70 (A): H 8.286 8.286 8.476 -0.190 RESID 71 (Q): N 116.578 116.578 118.009 -1.431 RESID 71 (Q): HA 3.954 3.954 4.135 -0.181 RESID 71 (Q): CA 59.229 59.229 59.141 0.088 RESID 71 (Q): CB 28.648 28.648 28.357 0.291 RESID 71 (Q): H 7.934 7.934 8.457 -0.523 RESID 72 (Y): N 120.219 120.219 120.441 -0.222 RESID 72 (Y): HA 4.191 4.191 4.153 0.038 RESID 72 (Y): C 179.414 179.414 178.216 1.198 RESID 72 (Y): CA 61.653 61.653 61.660 -0.007 RESID 72 (Y): CB 38.376 38.376 38.366 0.010 RESID 72 (Y): H 8.240 8.240 7.830 0.410 RESID 73 (F): N 118.274 118.274 119.365 -1.091 RESID 73 (F): HA 4.168 4.168 4.200 -0.032 RESID 73 (F): C 177.647 177.647 177.149 0.498 RESID 73 (F): CA 61.315 61.315 61.309 0.006 RESID 73 (F): CB 38.365 38.365 39.098 -0.733 RESID 73 (F): H 8.366 8.366 8.563 -0.197 RESID 74 (A): N 121.474 121.474 121.620 -0.146 RESID 74 (A): HA 3.861 3.861 3.999 -0.138 RESID 74 (A): C 179.197 179.197 179.401 -0.204 RESID 74 (A): CA 55.902 55.902 54.990 0.912 RESID 74 (A): CB 18.689 18.689 18.174 0.515 RESID 74 (A): H 8.576 8.576 7.658 0.918 RESID 75 (S): N 111.824 111.824 112.931 -1.107 RESID 75 (S): HA 4.009 4.009 4.168 -0.159 RESID 75 (S): CA 63.448 63.448 60.983 2.465 RESID 75 (S): H 8.232 8.232 8.232 -0.000 RESID 76 (T): N 115.733 115.733 118.014 -2.281 RESID 76 (T): HA 3.444 3.444 3.999 -0.555 RESID 76 (T): C 176.476 176.476 176.025 0.451 RESID 76 (T): CA 67.971 67.971 66.278 1.693 RESID 76 (T): H 8.184 8.184 7.658 0.526 RESID 77 (M): N 119.747 119.747 121.399 -1.652 RESID 77 (M): HA 4.054 4.054 4.038 0.016 RESID 77 (M): CA 59.326 59.326 58.536 0.790 RESID 77 (M): CB 31.995 31.995 32.036 -0.041 RESID 77 (M): H 8.169 8.169 7.346 0.823 RESID 78 (I): N 119.328 119.328 119.877 -0.549 RESID 78 (I): HA 3.478 3.478 3.658 -0.180 RESID 78 (I): CA 65.845 65.845 65.322 0.523 RESID 78 (I): CB 37.387 37.387 37.696 -0.309 RESID 78 (I): H 8.203 8.203 7.411 0.792 RESID 79 (I): N 119.686 119.686 119.775 -0.089 RESID 79 (I): HA 3.686 3.686 3.823 -0.137 RESID 79 (I): C 178.115 178.115 177.838 0.277 RESID 79 (I): CA 66.007 66.007 64.735 1.272 RESID 79 (I): CB 37.386 37.386 38.219 -0.833 RESID 79 (I): H 8.162 8.162 7.308 0.854 RESID 80 (V): N 118.126 118.126 119.744 -1.618 RESID 80 (V): HA 3.675 3.675 4.021 -0.346 RESID 80 (V): CA 67.149 67.149 65.069 2.080 RESID 80 (V): CB 31.511 31.511 30.720 0.791 RESID 80 (V): H 8.425 8.425 8.412 0.013 RESID 81 (G): N 107.212 107.212 108.311 -1.099 RESID 81 (G): C 174.948 174.948 176.276 -1.328 RESID 81 (G): CA 48.004 48.004 47.230 0.774 RESID 81 (G): H 8.672 8.672 8.248 0.424 RESID 82 (L): N 120.130 120.130 120.775 -0.645 RESID 82 (L): HA 4.027 4.027 3.937 0.090 RESID 82 (L): C 178.413 178.413 178.655 -0.242 RESID 82 (L): CA 58.221 58.221 57.151 1.070 RESID 82 (L): CB 42.275 42.275 41.424 0.851 RESID 82 (L): H 8.692 8.692 7.641 1.050 RESID 83 (S): N 115.749 115.749 115.989 -0.240 RESID 83 (S): HA 4.034 4.034 4.124 -0.090 RESID 83 (S): CA 63.693 63.693 61.682 2.011 RESID 83 (S): H 8.132 8.132 7.639 0.493 RESID 84 (V): N 121.493 121.493 118.526 2.967 RESID 84 (V): HA 3.558 3.558 3.832 -0.274 RESID 84 (V): CA 67.677 67.677 65.366 2.311 RESID 84 (V): H 8.689 8.689 7.428 1.261 RESID 85 (V): N 116.720 116.720 120.042 -3.322 RESID 85 (V): HA 3.441 3.441 3.661 -0.220 RESID 85 (V): C 177.476 177.476 177.845 -0.369 RESID 85 (V): CA 67.544 67.544 66.697 0.847 RESID 85 (V): CB 31.383 31.383 31.517 -0.134 RESID 85 (V): H 8.454 8.454 7.209 1.245 RESID 86 (V): N 118.694 118.694 118.708 -0.014 RESID 86 (V): HA 3.358 3.358 3.749 -0.391 RESID 86 (V): C 177.915 177.915 177.875 0.040 RESID 86 (V): CA 67.618 67.618 65.977 1.641 RESID 86 (V): CB 31.823 31.823 30.841 0.982 RESID 86 (V): H 7.899 7.899 7.900 -0.001 RESID 87 (T): N 115.939 115.939 114.965 0.974 RESID 87 (T): HA 3.614 3.614 4.102 -0.488 RESID 87 (T): C 175.144 175.144 176.444 -1.300 RESID 87 (T): CA 68.841 68.841 65.582 3.259 RESID 87 (T): H 7.771 7.771 7.518 0.253 RESID 88 (V): N 119.727 119.727 119.194 0.533 RESID 88 (V): HA 3.510 3.510 3.624 -0.114 RESID 88 (V): C 177.125 177.125 177.519 -0.394 RESID 88 (V): CA 67.571 67.571 66.038 1.533 RESID 88 (V): CB 31.587 31.587 31.154 0.433 RESID 88 (V): H 8.106 8.106 7.764 0.342 RESID 89 (I): N 119.106 119.106 119.994 -0.888 RESID 89 (I): HA 3.971 3.971 3.828 0.143 RESID 89 (I): C 177.874 177.874 178.228 -0.354 RESID 89 (I): CA 64.454 64.454 62.601 1.853 RESID 89 (I): CB 37.881 37.881 36.980 0.901 RESID 89 (I): H 8.406 8.406 7.298 1.108 RESID 90 (V): N 118.919 118.919 119.585 -0.666 RESID 90 (V): HA 3.825 3.825 3.612 0.213 RESID 90 (V): CA 64.469 64.469 66.284 -1.815 RESID 90 (V): H 8.144 8.144 7.455 0.689 RESID 91 (L): N 120.214 120.214 121.144 -0.930 RESID 91 (L): HA 4.276 4.276 3.920 0.356 RESID 91 (L): CA 56.450 56.450 57.962 -1.512 RESID 91 (L): CB 42.156 42.156 41.876 0.280 RESID 91 (L): H 8.103 8.103 8.131 -0.028 RESID 92 (Q): HA 4.218 4.218 4.021 0.197 RESID 92 (Q): C 175.901 175.901 178.095 -2.194 RESID 92 (Q): CA 57.581 57.581 58.730 -1.149 RESID 92 (Q): CB 29.610 29.610 28.899 0.711 RESID 93 (Y): N 119.718 119.718 117.570 2.148 RESID 93 (Y): HA 4.349 4.349 4.250 0.099 RESID 93 (Y): C 176.629 176.629 176.112 0.517 RESID 93 (Y): CA 59.972 59.972 60.431 -0.459 RESID 93 (Y): CB 39.004 39.004 38.856 0.148 RESID 93 (Y): H 8.100 8.100 7.834 0.266 RESID 94 (H): N 122.371 122.371 116.803 5.568 RESID 94 (H): HA 4.572 4.572 4.560 0.012 RESID 94 (H): CA 56.222 56.222 54.352 1.870 RESID 94 (H): CB 29.778 29.778 30.203 -0.425 RESID 94 (H): H 8.060 8.060 7.511 0.549 RESID 95 (H): N 121.349 121.349 125.510 -4.161 RESID 95 (H): HA 4.550 4.550 4.543 0.007 RESID 95 (H): CA 56.096 56.096 56.614 -0.518 RESID 95 (H): CB 29.769 29.769 29.769 -0.000 RESID 95 (H): H 8.232 8.232 8.866 -0.634 RESID 96 (H): HA 4.558 4.558 4.586 -0.028 RESID 96 (H): C 173.576 173.576 173.320 0.256 RESID 96 (H): CA 55.461 55.461 55.392 0.070 RESID 96 (H): CB 29.778 29.778 30.264 -0.486 RESID 97 (D): N 123.696 123.696 120.291 3.405 RESID 97 (D): HA 4.826 4.826 4.272 0.554 RESID 97 (D): CA 52.867 52.867 53.861 -0.994 RESID 97 (D): CB 41.132 41.132 40.558 0.574 RESID 97 (D): H 8.285 8.285 7.939 0.346 RESID 98 (P): HA 4.370 4.370 4.457 -0.087 RESID 98 (P): C 176.796 176.796 175.468 1.328 RESID 98 (P): CA 64.012 64.012 63.523 0.489 RESID 98 (P): CB 31.823 31.823 31.099 0.724 RESID 99 (D): N 119.137 119.137 123.043 -3.906 RESID 99 (D): HA 4.601 4.601 4.802 -0.201 RESID 99 (D): C 176.763 176.763 175.358 1.405 RESID 99 (D): CA 54.341 54.341 54.325 0.016 RESID 99 (D): CB 41.050 41.050 43.373 -2.323 RESID 99 (D): H 8.259 8.259 8.381 -0.122 RESID 100 (G): N 108.744 108.744 108.430 0.314 RESID 100 (G): C 175.056 175.056 173.490 1.566 RESID 100 (G): CA 45.867 45.867 45.365 0.501 RESID 100 (G): H 8.155 8.155 7.794 0.361 RESID 101 (G): N 108.800 108.800 108.663 0.137 RESID 101 (G): C 174.526 174.526 173.413 1.113 RESID 101 (G): CA 45.784 45.784 44.730 1.054 RESID 101 (G): H 8.317 8.317 8.120 0.197 RESID 102 (E): N 120.334 120.334 119.462 0.872 RESID 102 (E): HA 4.295 4.295 4.122 0.173 RESID 102 (E): C 177.160 177.160 176.637 0.523 RESID 102 (E): CA 56.936 56.936 56.703 0.233 RESID 102 (E): CB 30.003 30.003 30.371 -0.368 RESID 102 (E): H 8.355 8.355 8.571 -0.216 RESID 103 (G): N 109.395 109.395 106.574 2.821 RESID 103 (G): C 174.905 174.905 173.194 1.711 RESID 103 (G): CA 45.673 45.673 44.355 1.318 RESID 103 (G): H 8.446 8.446 8.284 0.162 RESID 104 (G): N 108.542 108.542 107.679 0.863 RESID 104 (G): C 174.905 174.905 173.714 1.191 RESID 104 (G): CA 45.641 45.641 45.048 0.593 RESID 104 (G): H 8.235 8.235 8.113 0.122 RESID 105 (G): N 108.542 108.542 113.757 -5.215 RESID 105 (G): C 174.526 174.526 174.369 0.157 RESID 105 (G): CA 45.653 45.653 45.663 -0.010 RESID 105 (G): H 8.235 8.235 8.343 -0.108 RESID 106 (E): N 120.310 120.310 123.658 -3.348 RESID 106 (E): HA 4.251 4.251 4.623 -0.372 RESID 106 (E): C 177.363 177.363 176.035 1.328 RESID 106 (E): CA 57.441 57.441 55.529 1.912 RESID 106 (E): CB 29.610 29.610 31.840 -2.230 RESID 106 (E): H 8.380 8.380 8.090 0.290 RESID 107 (G): N 108.339 108.339 112.056 -3.717 RESID 107 (G): C 175.755 175.755 175.537 0.218 RESID 107 (G): CA 46.427 46.427 46.303 0.124 RESID 107 (G): H 8.317 8.317 8.833 -0.516 RESID 108 (I): N 120.595 120.595 121.306 -0.711 RESID 108 (I): HA 3.949 3.949 3.573 0.376 RESID 108 (I): C 176.816 176.816 177.263 -0.447 RESID 108 (I): CA 65.522 65.522 64.669 0.853 RESID 108 (I): CB 37.484 37.484 37.708 -0.224 RESID 108 (I): H 8.099 8.099 7.903 0.196 RESID 109 (D): N 121.592 121.592 118.385 3.207 RESID 109 (D): HA 4.317 4.317 4.259 0.058 RESID 109 (D): C 176.972 176.972 178.846 -1.874 RESID 109 (D): CA 57.157 57.157 58.077 -0.920 RESID 109 (D): CB 39.868 39.868 40.062 -0.194 RESID 109 (D): H 8.234 8.234 8.323 -0.089 RESID 110 (R): N 118.062 118.062 119.583 -1.521 RESID 110 (R): HA 4.014 4.014 4.192 -0.178 RESID 110 (R): C 176.625 176.625 178.410 -1.785 RESID 110 (R): CA 59.739 59.739 58.342 1.397 RESID 110 (R): CB 30.115 30.115 29.674 0.442 RESID 110 (R): H 7.788 7.788 7.332 0.456 RESID 111 (L): N 120.157 120.157 120.664 -0.507 RESID 111 (L): HA 3.941 3.941 3.962 -0.021 RESID 111 (L): CA 58.442 58.442 58.200 0.242 RESID 111 (L): CB 41.974 41.974 41.737 0.237 RESID 111 (L): H 7.966 7.966 8.042 -0.076 RESID 112 (C): N 116.886 116.886 116.670 0.216 RESID 112 (C): HA 4.047 4.047 4.188 -0.141 RESID 112 (C): C 177.817 177.817 177.059 0.758 RESID 112 (C): CA 64.614 64.614 62.639 1.975 RESID 112 (C): CB 27.053 27.053 26.113 0.941 RESID 112 (C): H 8.405 8.405 7.760 0.645 RESID 113 (L): N 119.564 119.564 122.732 -3.168 RESID 113 (L): HA 4.059 4.059 3.788 0.271 RESID 113 (L): C 179.889 179.889 178.555 1.334 RESID 113 (L): CA 58.510 58.510 58.439 0.071 RESID 113 (L): CB 41.909 41.909 41.973 -0.064 RESID 113 (L): H 8.165 8.165 7.600 0.565 RESID 114 (M): N 120.780 120.780 117.762 3.018 RESID 114 (M): HA 4.058 4.058 4.071 -0.013 RESID 114 (M): C 178.998 178.998 178.133 0.865 RESID 114 (M): CA 59.512 59.512 59.017 0.495 RESID 114 (M): CB 31.952 31.952 32.512 -0.560 RESID 114 (M): H 8.487 8.487 7.867 0.620 RESID 115 (A): N 121.292 121.292 122.623 -1.331 RESID 115 (A): HA 3.991 3.991 4.108 -0.117 RESID 115 (A): C 177.967 177.967 179.753 -1.786 RESID 115 (A): CA 55.595 55.595 55.066 0.529 RESID 115 (A): CB 18.239 18.239 18.140 0.100 RESID 115 (A): H 8.650 8.650 7.816 0.834 RESID 116 (F): N 116.448 116.448 117.595 -1.147 RESID 116 (F): HA 4.160 4.160 4.277 -0.117 RESID 116 (F): C 178.156 178.156 177.737 0.419 RESID 116 (F): CA 61.427 61.427 60.096 1.331 RESID 116 (F): CB 38.386 38.386 38.607 -0.221 RESID 116 (F): H 8.643 8.643 8.589 0.054 RESID 117 (S): N 117.735 117.735 116.073 1.662 RESID 117 (S): HA 4.106 4.106 4.148 -0.042 RESID 117 (S): C 176.592 176.592 176.423 0.169 RESID 117 (S): CA 63.216 63.216 62.522 0.694 RESID 117 (S): H 7.820 7.820 7.965 -0.145 RESID 118 (V): N 123.351 123.351 120.992 2.359 RESID 118 (V): HA 3.589 3.589 3.755 -0.166 RESID 118 (V): C 178.998 178.998 176.948 2.050 RESID 118 (V): CA 67.572 67.572 65.775 1.796 RESID 118 (V): CB 31.791 31.791 31.869 -0.078 RESID 118 (V): H 8.564 8.564 7.453 1.111 RESID 119 (F): N 121.439 121.439 118.994 2.445 RESID 119 (F): HA 4.031 4.031 4.084 -0.053 RESID 119 (F): CA 61.672 61.672 61.514 0.158 RESID 119 (F): CB 38.397 38.397 38.255 0.142 RESID 119 (F): H 8.683 8.683 7.750 0.933 RESID 120 (T): HA 3.727 3.727 3.848 -0.121 RESID 120 (T): C 176.743 176.743 176.234 0.509 RESID 120 (T): CA 68.301 68.301 67.116 1.185 RESID 121 (I): N 118.724 118.724 122.630 -3.906 RESID 121 (I): HA 3.587 3.587 3.576 0.011 RESID 121 (I): C 176.625 176.625 177.842 -1.217 RESID 121 (I): CA 65.501 65.501 65.725 -0.225 RESID 121 (I): CB 37.452 37.452 37.591 -0.139 RESID 121 (I): H 8.021 8.021 7.422 0.599 RESID 122 (I): N 119.435 119.435 118.502 0.933 RESID 122 (I): HA 3.620 3.620 3.637 -0.017 RESID 122 (I): C 177.540 177.540 177.853 -0.313 RESID 122 (I): CA 65.522 65.522 63.831 1.691 RESID 122 (I): CB 37.441 37.441 36.038 1.403 RESID 122 (I): H 7.894 7.894 8.162 -0.268 RESID 123 (C): N 116.809 116.809 117.681 -0.872 RESID 123 (C): HA 3.885 3.885 3.674 0.211 RESID 123 (C): C 177.425 177.425 176.782 0.643 RESID 123 (C): CA 64.121 64.121 64.041 0.080 RESID 123 (C): CB 26.940 26.940 27.517 -0.577 RESID 123 (C): H 8.206 8.206 7.418 0.788 RESID 124 (T): N 115.712 115.712 115.944 -0.232 RESID 124 (T): HA 3.710 3.710 3.969 -0.259 RESID 124 (T): CA 68.236 68.236 66.236 2.000 RESID 124 (T): H 7.901 7.901 8.240 -0.339 RESID 125 (I): N 118.755 118.755 118.978 -0.223 RESID 125 (I): HA 3.717 3.717 4.065 -0.348 RESID 125 (I): CA 65.759 65.759 62.275 3.484 RESID 125 (I): CB 37.623 37.623 36.562 1.061 RESID 125 (I): H 7.939 7.939 8.661 -0.722 RESID 126 (G): N 105.948 105.948 109.667 -3.719 RESID 126 (G): C 175.794 175.794 176.322 -0.528 RESID 126 (G): CA 46.427 46.427 47.213 -0.786 RESID 126 (G): H 8.383 8.383 7.623 0.760 RESID 127 (I): N 120.859 120.859 118.512 2.347 RESID 127 (I): HA 3.959 3.959 3.897 0.062 RESID 127 (I): C 177.090 177.090 177.070 0.020 RESID 127 (I): CA 63.120 63.120 63.319 -0.199 RESID 127 (I): CB 37.742 37.742 37.865 -0.123 RESID 127 (I): H 8.095 8.095 7.432 0.663 RESID 128 (L): N 122.601 122.601 123.145 -0.544 RESID 128 (L): HA 4.118 4.118 3.986 0.132 RESID 128 (L): C 178.269 178.269 179.009 -0.740 RESID 128 (L): CA 57.521 57.521 58.228 -0.708 RESID 128 (L): CB 42.130 42.130 41.941 0.189 RESID 128 (L): H 8.373 8.373 7.531 0.842 RESID 129 (M): N 116.856 116.856 117.203 -0.347 RESID 129 (M): HA 4.117 4.117 4.188 -0.071 RESID 129 (M): C 176.393 176.393 178.011 -1.618 RESID 129 (M): CA 57.183 57.183 57.713 -0.530 RESID 129 (M): H 7.992 7.992 7.745 0.247 RESID 130 (S): N 112.314 112.314 113.906 -1.592 RESID 130 (S): HA 4.407 4.407 4.399 0.008 RESID 130 (S): C 173.598 173.598 174.460 -0.862 RESID 130 (S): CA 59.453 59.453 60.188 -0.735 RESID 130 (S): CB 63.992 63.992 64.130 -0.138 RESID 130 (S): H 7.511 7.511 7.707 -0.196 RESID 131 (A): N 124.666 124.666 123.239 1.427 RESID 131 (A): HA 4.471 4.471 4.815 -0.344 RESID 131 (A): CA 51.231 51.231 49.484 1.747 RESID 131 (A): CB 18.419 18.419 19.460 -1.041 RESID 131 (A): H 7.704 7.704 7.600 0.104 RESID 132 (P): HA 4.401 4.401 4.567 -0.166 RESID 132 (P): C 176.530 176.530 177.049 -0.519 RESID 132 (P): CA 64.164 64.164 61.772 2.392 RESID 132 (P): CB 31.192 31.192 32.349 -1.157 RESID 133 (N): N 114.774 114.774 118.100 -3.326 RESID 133 (N): HA 4.534 4.534 4.756 -0.222 RESID 133 (N): C 175.456 175.456 174.136 1.320 RESID 133 (N): CA 54.058 54.058 53.317 0.741 RESID 133 (N): CB 38.435 38.435 36.435 2.000 RESID 133 (N): H 8.180 8.180 8.654 -0.474 RESID 134 (F): N 118.679 118.679 122.400 -3.721 RESID 134 (F): HA 4.538 4.538 4.742 -0.204 RESID 134 (F): C 175.080 175.080 175.225 -0.145 RESID 134 (F): CA 58.653 58.653 57.128 1.525 RESID 134 (F): CB 39.594 39.594 38.928 0.666 RESID 134 (F): H 7.953 7.953 8.071 -0.118 RESID 135 (V): N 115.300 115.300 123.011 -7.711 RESID 135 (V): HA 4.063 4.063 4.079 -0.016 RESID 135 (V): C 174.837 174.837 176.151 -1.314 RESID 135 (V): CA 62.330 62.330 63.130 -0.799 RESID 135 (V): CB 32.947 32.947 32.770 0.177 RESID 135 (V): H 7.556 7.556 8.545 -0.989 RESID 136 (E): N 121.084 121.084 120.140 0.944 RESID 136 (E): HA 4.281 4.281 4.378 -0.097 RESID 136 (E): C 174.971 174.971 175.693 -0.722 RESID 136 (E): CA 56.302 56.302 57.048 -0.746 RESID 136 (E): CB 29.836 29.836 30.475 -0.639 RESID 136 (E): H 7.851 7.851 8.157 -0.306 N HA C CA CB H RESID 6 (E): -0.910 -0.172 -0.248 0.547 1.438 -0.641 RESID 7 (L): -2.393 0.005 -0.396 -0.019 -0.028 0.641 RESID 8 (Y): 0.700 -0.082 -0.032 -1.143 0.192 0.345 RESID 9 (Y): -1.977 0.020 0.174 -0.152 -0.212 -0.290 RESID 10 (G): -0.722 ----- -0.795 0.226 ----- 0.184 RESID 11 (L): -1.035 0.181 -0.817 0.398 0.081 0.953 RESID 12 (N): -1.512 -0.071 -1.683 0.104 1.087 0.045 RESID 13 (L): -2.571 0.059 -0.553 -0.309 -0.265 -0.039 RESID 14 (L): 0.730 0.153 ----- -1.379 0.229 0.382 RESID 15 (I): 2.749 -0.303 ----- -1.203 2.332 0.188 RESID 16 (P): ----- -0.176 -1.551 0.865 -0.041 ----- RESID 17 (C): -4.432 -0.058 0.183 -0.123 -0.532 -0.388 RESID 18 (V): 1.347 -0.289 ----- 1.700 0.225 0.351 RESID 19 (L): -0.497 -0.042 -0.501 0.022 0.201 0.668 RESID 20 (I): -2.100 0.102 -1.179 -0.703 0.076 -0.251 RESID 21 (S): 0.552 0.072 -0.531 1.432 ----- -0.011 RESID 22 (A): -2.048 -0.130 ----- 0.928 0.202 0.544 RESID 23 (L): ----- -0.097 ----- 0.869 ----- ----- RESID 24 (A): -2.106 -0.079 -0.441 0.618 -0.205 0.123 RESID 25 (L): -4.657 0.170 -0.201 0.001 0.032 0.302 RESID 26 (L): -5.905 0.104 -0.791 -0.161 0.193 0.541 RESID 27 (V): -2.892 -0.188 ----- 0.394 0.027 0.667 RESID 28 (F): -4.454 0.028 -0.511 -0.987 -0.477 -0.399 RESID 29 (L): 1.322 0.160 0.408 -1.187 -0.636 0.236 RESID 30 (L): 0.272 -0.260 ----- 3.382 -1.540 0.144 RESID 31 (P): ----- 0.037 0.763 0.590 0.276 ----- RESID 32 (A): -2.478 -0.118 0.306 2.188 -2.053 0.660 RESID 33 (D): -1.219 -0.301 0.087 -0.383 0.027 -0.645 RESID 34 (S): 0.905 -0.189 -0.346 1.176 -0.109 -0.127 RESID 35 (G): 0.992 ----- 0.250 1.341 ----- 0.686 RESID 36 (E): 0.367 0.135 ----- -1.657 0.211 -0.465 RESID 37 (K): 4.875 0.000 ----- -1.270 0.097 0.111 RESID 38 (I): 2.978 -0.034 ----- 0.858 0.682 0.383 RESID 39 (S): -1.297 -0.121 -1.014 1.514 ----- 0.165 RESID 40 (L): 1.151 -0.384 -0.778 2.008 1.216 0.589 RESID 41 (G): -2.122 ----- ----- 0.608 ----- 0.783 RESID 42 (I): ----- -0.435 ----- 3.920 ----- ----- RESID 43 (T): -0.265 -0.299 -0.345 1.119 ----- 0.537 RESID 44 (V): 2.651 -0.343 0.855 2.678 0.272 0.671 RESID 45 (L): -2.777 -0.003 1.026 0.586 0.949 0.607 RESID 46 (L): 1.664 -0.162 -0.370 0.826 -0.021 0.390 RESID 47 (S): -0.424 -0.228 ----- 1.540 0.237 0.538 RESID 48 (L): ----- -0.283 -0.134 0.237 -0.216 ----- RESID 49 (T): 1.385 -0.375 -0.966 2.239 ----- 0.605 RESID 50 (V): -2.010 -0.228 -0.785 0.756 -0.233 0.585 RESID 51 (F): -0.054 0.008 -0.708 0.203 ----- 0.314 RESID 52 (M): -3.624 0.072 -0.060 -1.119 -0.825 -0.325 RESID 53 (L): 0.540 -0.114 -1.085 0.231 0.913 0.429 RESID 54 (L): -2.796 -0.081 -0.883 0.352 0.973 0.403 RESID 55 (V): -0.815 -0.300 -0.986 1.607 1.618 -0.265 RESID 56 (A): -1.374 -0.178 0.178 0.224 0.129 0.095 RESID 57 (E): -5.970 0.177 -1.226 -1.684 -0.023 0.065 RESID 58 (I): -0.093 0.225 -0.550 -0.996 0.031 0.271 RESID 59 (M): -0.924 -0.351 ----- 2.483 -0.546 0.327 RESID 60 (P): ----- -0.282 -0.039 0.994 -1.427 ----- RESID 61 (S): 1.285 -0.210 0.994 -0.213 0.199 -0.239 RESID 62 (T): 4.380 -0.156 0.820 0.144 ----- 0.233 RESID 63 (S): 0.150 -0.170 0.289 0.197 -0.222 0.006 RESID 64 (D): -0.380 -0.360 1.104 0.902 -2.128 0.131 RESID 65 (S): -2.795 -0.228 0.629 -0.157 0.445 -0.460 RESID 66 (S): -0.188 -0.085 ----- 1.629 0.846 -0.019 RESID 67 (P): ----- -0.308 0.967 0.986 -1.092 ----- RESID 68 (S): -0.280 -0.110 -0.414 -0.596 -0.736 -0.285 RESID 69 (I): -1.364 -0.298 0.644 1.341 -0.559 0.097 RESID 70 (A): -1.472 -0.099 0.029 0.460 0.295 -0.190 RESID 71 (Q): -1.431 -0.181 ----- 0.088 0.291 -0.523 RESID 72 (Y): -0.222 0.038 1.198 -0.007 0.010 0.410 RESID 73 (F): -1.091 -0.032 0.498 0.006 -0.733 -0.197 RESID 74 (A): -0.146 -0.138 -0.204 0.912 0.515 0.918 RESID 75 (S): -1.107 -0.159 ----- 2.465 ----- -0.000 RESID 76 (T): -2.281 -0.555 0.451 1.693 ----- 0.526 RESID 77 (M): -1.652 0.016 ----- 0.790 -0.041 0.823 RESID 78 (I): -0.549 -0.180 ----- 0.523 -0.309 0.792 RESID 79 (I): -0.089 -0.137 0.277 1.272 -0.833 0.854 RESID 80 (V): -1.618 -0.346 ----- 2.080 0.791 0.013 RESID 81 (G): -1.099 ----- -1.328 0.774 ----- 0.424 RESID 82 (L): -0.645 0.090 -0.242 1.070 0.851 1.050 RESID 83 (S): -0.240 -0.090 ----- 2.011 ----- 0.493 RESID 84 (V): 2.967 -0.274 ----- 2.311 ----- 1.261 RESID 85 (V): -3.322 -0.220 -0.369 0.847 -0.134 1.245 RESID 86 (V): -0.014 -0.391 0.040 1.641 0.982 -0.001 RESID 87 (T): 0.974 -0.488 -1.300 3.259 ----- 0.253 RESID 88 (V): 0.533 -0.114 -0.394 1.533 0.433 0.342 RESID 89 (I): -0.888 0.143 -0.354 1.853 0.901 1.108 RESID 90 (V): -0.666 0.213 ----- -1.815 ----- 0.689 RESID 91 (L): -0.930 0.356 ----- -1.512 0.280 -0.028 RESID 92 (Q): ----- 0.197 -2.194 -1.149 0.711 ----- RESID 93 (Y): 2.148 0.099 0.517 -0.459 0.148 0.266 RESID 94 (H): 5.568 0.012 ----- 1.870 -0.425 0.549 RESID 95 (H): -4.161 0.007 ----- -0.518 -0.000 -0.634 RESID 96 (H): ----- -0.028 0.256 0.070 -0.486 ----- RESID 97 (D): 3.405 0.554 ----- -0.994 0.574 0.346 RESID 98 (P): ----- -0.087 1.328 0.489 0.724 ----- RESID 99 (D): -3.906 -0.201 1.405 0.016 -2.323 -0.122 RESID 100 (G): 0.314 ----- 1.566 0.501 ----- 0.361 RESID 101 (G): 0.137 ----- 1.113 1.054 ----- 0.197 RESID 102 (E): 0.872 0.173 0.523 0.233 -0.368 -0.216 RESID 103 (G): 2.821 ----- 1.711 1.318 ----- 0.162 RESID 104 (G): 0.863 ----- 1.191 0.593 ----- 0.122 RESID 105 (G): -5.215 ----- 0.157 -0.010 ----- -0.108 RESID 106 (E): -3.348 -0.372 1.328 1.912 -2.230 0.290 RESID 107 (G): -3.717 ----- 0.218 0.124 ----- -0.516 RESID 108 (I): -0.711 0.376 -0.447 0.853 -0.224 0.196 RESID 109 (D): 3.207 0.058 -1.874 -0.920 -0.194 -0.089 RESID 110 (R): -1.521 -0.178 -1.785 1.397 0.442 0.456 RESID 111 (L): -0.507 -0.021 ----- 0.242 0.237 -0.076 RESID 112 (C): 0.216 -0.141 0.758 1.975 0.941 0.645 RESID 113 (L): -3.168 0.271 1.334 0.071 -0.064 0.565 RESID 114 (M): 3.018 -0.013 0.865 0.495 -0.560 0.620 RESID 115 (A): -1.331 -0.117 -1.786 0.529 0.100 0.834 RESID 116 (F): -1.147 -0.117 0.419 1.331 -0.221 0.054 RESID 117 (S): 1.662 -0.042 0.169 0.694 ----- -0.145 RESID 118 (V): 2.359 -0.166 2.050 1.796 -0.078 1.111 RESID 119 (F): 2.445 -0.053 ----- 0.158 0.142 0.933 RESID 120 (T): ----- -0.121 0.509 1.185 ----- ----- RESID 121 (I): -3.906 0.011 -1.217 -0.225 -0.139 0.599 RESID 122 (I): 0.933 -0.017 -0.313 1.691 1.403 -0.268 RESID 123 (C): -0.872 0.211 0.643 0.080 -0.577 0.788 RESID 124 (T): -0.232 -0.259 ----- 2.000 ----- -0.339 RESID 125 (I): -0.223 -0.348 ----- 3.484 1.061 -0.722 RESID 126 (G): -3.719 ----- -0.528 -0.786 ----- 0.760 RESID 127 (I): 2.347 0.062 0.020 -0.199 -0.123 0.663 RESID 128 (L): -0.544 0.132 -0.740 -0.708 0.189 0.842 RESID 129 (M): -0.347 -0.071 -1.618 -0.530 ----- 0.247 RESID 130 (S): -1.592 0.008 -0.862 -0.735 -0.138 -0.196 RESID 131 (A): 1.427 -0.344 ----- 1.747 -1.041 0.104 RESID 132 (P): ----- -0.166 -0.519 2.392 -1.157 ----- RESID 133 (N): -3.326 -0.222 1.320 0.741 2.000 -0.474 RESID 134 (F): -3.721 -0.204 -0.145 1.525 0.666 -0.118 RESID 135 (V): -7.711 -0.016 -1.314 -0.799 0.177 -0.989 RESID 136 (E): 0.944 -0.097 -0.722 -0.746 -0.639 -0.306 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 120 Average Difference: 0.666 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 132 Average Difference: 0.077 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 100 Average Difference: 0.093 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 132 Average Difference: -0.586 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 103 Average Difference: -0.037 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 120 Average Difference: -0.224 +/- 0.468 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.325 -2.294 RESID 5 (E): HA 4.023 4.023 4.191 -0.168 RESID 5 (E): C 178.676 178.676 178.621 0.055 RESID 5 (E): CA 59.308 59.308 59.753 -0.445 RESID 5 (E): CB 29.905 29.905 28.924 0.981 RESID 5 (E): H 7.978 7.978 8.946 -0.968 RESID 6 (E): N 118.528 118.528 119.383 -0.855 RESID 6 (E): HA 4.033 4.033 4.228 -0.195 RESID 6 (E): C 178.335 178.335 178.798 -0.463 RESID 6 (E): CA 59.526 59.526 58.907 0.619 RESID 6 (E): CB 29.739 29.739 29.088 0.651 RESID 6 (E): H 8.159 8.159 8.687 -0.528 RESID 7 (L): N 119.046 119.046 121.513 -2.467 RESID 7 (L): HA 4.019 4.019 3.925 0.095 RESID 7 (L): C 178.172 178.172 178.752 -0.580 RESID 7 (L): CA 58.024 58.024 57.767 0.257 RESID 7 (L): CB 41.907 41.907 41.638 0.269 RESID 7 (L): H 7.859 7.859 7.288 0.571 RESID 8 (Y): N 117.575 117.575 116.400 1.175 RESID 8 (Y): HA 4.097 4.097 4.170 -0.073 RESID 8 (Y): C 177.996 177.996 177.918 0.078 RESID 8 (Y): CA 60.965 60.965 61.996 -1.031 RESID 8 (Y): CB 38.223 38.223 37.818 0.405 RESID 8 (Y): H 7.983 7.983 7.820 0.163 RESID 9 (Y): N 119.102 119.102 121.217 -2.115 RESID 9 (Y): HA 4.131 4.131 4.061 0.070 RESID 9 (Y): C 178.111 178.111 177.915 0.196 RESID 9 (Y): CA 61.429 61.429 61.558 -0.129 RESID 9 (Y): CB 38.322 38.322 38.334 -0.012 RESID 9 (Y): H 8.262 8.262 7.811 0.451 RESID 10 (G): N 105.758 105.758 106.401 -0.643 RESID 10 (G): C 175.281 175.281 175.945 -0.664 RESID 10 (G): CA 47.308 47.308 47.050 0.258 RESID 10 (G): H 8.395 8.395 8.252 0.143 RESID 11 (L): N 121.046 121.046 122.522 -1.476 RESID 11 (L): HA 4.029 4.029 3.897 0.132 RESID 11 (L): C 177.943 177.943 178.550 -0.607 RESID 11 (L): CA 58.259 58.259 58.282 -0.023 RESID 11 (L): CB 41.896 41.896 41.975 -0.079 RESID 11 (L): H 8.496 8.496 7.619 0.877 RESID 12 (N): N 115.257 115.257 115.915 -0.658 RESID 12 (N): HA 4.351 4.351 4.437 -0.086 RESID 12 (N): C 175.617 175.617 176.970 -1.353 RESID 12 (N): CA 56.044 56.044 55.782 0.262 RESID 12 (N): CB 39.643 39.643 38.427 1.216 RESID 12 (N): H 7.867 7.867 8.151 -0.284 RESID 13 (L): N 115.485 115.485 118.004 -2.519 RESID 13 (L): HA 4.381 4.381 4.227 0.154 RESID 13 (L): C 177.603 177.603 178.127 -0.524 RESID 13 (L): CA 56.297 56.297 56.285 0.012 RESID 13 (L): CB 42.221 42.221 42.465 -0.244 RESID 13 (L): H 7.405 7.405 7.379 0.026 RESID 14 (L): N 121.588 121.588 120.951 0.637 RESID 14 (L): HA 4.229 4.229 4.095 0.134 RESID 14 (L): CA 56.314 56.314 57.633 -1.319 RESID 14 (L): CB 42.156 42.156 41.898 0.258 RESID 14 (L): H 8.152 8.152 7.755 0.397 RESID 15 (I): N 124.062 124.062 121.376 2.686 RESID 15 (I): HA 3.505 3.505 3.817 -0.312 RESID 15 (I): CA 65.938 65.938 67.128 -1.190 RESID 15 (I): CB 37.441 37.441 35.092 2.349 RESID 15 (I): H 8.053 8.053 7.875 0.178 RESID 16 (P): HA 4.110 4.110 4.328 -0.218 RESID 16 (P): C 177.481 177.481 179.061 -1.580 RESID 16 (P): CA 66.636 66.636 65.839 0.797 RESID 16 (P): CB 31.007 31.007 31.146 -0.139 RESID 17 (C): N 113.246 113.246 117.575 -4.329 RESID 17 (C): HA 3.931 3.931 3.950 -0.019 RESID 17 (C): C 177.471 177.471 177.066 0.405 RESID 17 (C): CA 64.467 64.467 64.594 -0.127 RESID 17 (C): CB 26.898 26.898 27.580 -0.682 RESID 17 (C): H 7.212 7.212 7.684 -0.472 RESID 18 (V): N 121.584 121.584 119.782 1.802 RESID 18 (V): HA 3.549 3.549 3.874 -0.325 RESID 18 (V): CA 66.975 66.975 65.176 1.799 RESID 18 (V): CB 31.769 31.769 31.585 0.184 RESID 18 (V): H 8.430 8.430 8.052 0.378 RESID 19 (L): N 121.697 121.697 122.220 -0.523 RESID 19 (L): HA 3.958 3.958 4.026 -0.068 RESID 19 (L): C 178.109 178.109 178.703 -0.594 RESID 19 (L): CA 58.271 58.271 58.218 0.053 RESID 19 (L): CB 41.971 41.971 41.715 0.257 RESID 19 (L): H 8.236 8.236 7.543 0.693 RESID 20 (I): N 116.592 116.592 118.224 -1.632 RESID 20 (I): HA 3.617 3.617 3.541 0.076 RESID 20 (I): C 176.990 176.990 178.237 -1.247 RESID 20 (I): CA 65.162 65.162 65.415 -0.253 RESID 20 (I): CB 37.441 37.441 37.328 0.113 RESID 20 (I): H 8.316 8.316 8.503 -0.187 RESID 21 (S): N 115.835 115.835 116.227 -0.392 RESID 21 (S): HA 4.054 4.054 4.113 -0.059 RESID 21 (S): C 176.114 176.114 176.641 -0.527 RESID 21 (S): CA 63.600 63.600 62.322 1.278 RESID 21 (S): H 7.764 7.764 7.734 0.030 RESID 22 (A): N 122.587 122.587 125.185 -2.598 RESID 22 (A): HA 3.957 3.957 3.990 -0.033 RESID 22 (A): CA 56.071 56.071 55.190 0.881 RESID 22 (A): CB 18.245 18.245 18.385 -0.140 RESID 22 (A): H 8.242 8.242 7.741 0.501 RESID 23 (L): HA 3.934 3.934 3.941 -0.007 RESID 23 (L): CA 58.245 58.245 57.334 0.911 RESID 24 (A): N 119.601 119.601 122.052 -2.451 RESID 24 (A): HA 3.945 3.945 3.933 0.011 RESID 24 (A): C 178.759 178.759 179.172 -0.413 RESID 24 (A): CA 55.452 55.452 55.035 0.417 RESID 24 (A): CB 18.309 18.309 18.547 -0.238 RESID 24 (A): H 8.324 8.324 8.174 0.150 RESID 25 (L): N 116.470 116.470 120.344 -3.874 RESID 25 (L): HA 3.955 3.955 4.275 -0.320 RESID 25 (L): C 178.370 178.370 178.797 -0.427 RESID 25 (L): CA 58.173 58.173 57.942 0.231 RESID 25 (L): CB 41.952 41.952 42.213 -0.261 RESID 25 (L): H 8.063 8.063 7.885 0.178 RESID 26 (L): N 112.846 112.846 118.968 -6.122 RESID 26 (L): HA 4.048 4.048 4.004 0.044 RESID 26 (L): C 178.264 178.264 178.926 -0.662 RESID 26 (L): CA 58.232 58.232 58.123 0.109 RESID 26 (L): CB 42.116 42.116 41.819 0.297 RESID 26 (L): H 8.096 8.096 7.663 0.433 RESID 27 (V): N 114.825 114.825 118.168 -3.343 RESID 27 (V): HA 3.560 3.560 3.667 -0.107 RESID 27 (V): CA 66.180 66.180 65.234 0.946 RESID 27 (V): CB 31.662 31.662 31.132 0.530 RESID 27 (V): H 7.901 7.901 7.274 0.627 RESID 28 (F): N 116.056 116.056 117.236 -1.180 RESID 28 (F): HA 4.268 4.268 4.195 0.073 RESID 28 (F): C 176.498 176.498 178.364 -1.866 RESID 28 (F): CA 60.731 60.731 61.443 -0.712 RESID 28 (F): CB 38.365 38.365 38.396 -0.031 RESID 28 (F): H 7.951 7.951 7.760 0.191 RESID 29 (L): N 116.753 116.753 117.623 -0.870 RESID 29 (L): HA 4.335 4.335 4.239 0.096 RESID 29 (L): C 176.971 176.971 176.459 0.512 RESID 29 (L): CA 55.598 55.598 56.423 -0.825 RESID 29 (L): CB 41.956 41.956 42.356 -0.400 RESID 29 (L): H 7.923 7.923 7.869 0.054 RESID 30 (L): N 119.945 119.945 119.389 0.556 RESID 30 (L): HA 4.419 4.419 4.663 -0.244 RESID 30 (L): CA 54.251 54.251 51.464 2.787 RESID 30 (L): CB 41.985 41.985 42.292 -0.307 RESID 30 (L): H 7.463 7.463 7.132 0.331 RESID 31 (P): HA 4.483 4.483 4.501 -0.018 RESID 31 (P): C 176.353 176.353 176.455 -0.102 RESID 31 (P): CA 63.133 63.133 62.775 0.358 RESID 31 (P): CB 31.189 31.189 31.915 -0.726 RESID 32 (A): N 123.652 123.652 126.778 -3.126 RESID 32 (A): HA 4.242 4.242 4.280 -0.038 RESID 32 (A): C 177.196 177.196 176.919 0.277 RESID 32 (A): CA 52.857 52.857 52.080 0.777 RESID 32 (A): CB 19.335 19.335 19.773 -0.438 RESID 32 (A): H 8.195 8.195 8.065 0.130 RESID 33 (D): N 118.001 118.001 117.159 0.842 RESID 33 (D): HA 4.553 4.553 4.352 0.201 RESID 33 (D): C 176.625 176.625 175.865 0.760 RESID 33 (D): CA 54.352 54.352 55.184 -0.832 RESID 33 (D): CB 41.214 41.214 39.981 1.233 RESID 33 (D): H 8.239 8.239 8.665 -0.426 RESID 34 (S): N 115.720 115.720 113.654 2.066 RESID 34 (S): HA 4.293 4.293 4.470 -0.177 RESID 34 (S): C 175.478 175.478 174.685 0.793 RESID 34 (S): CA 60.288 60.288 59.495 0.792 RESID 34 (S): CB 63.500 63.500 63.929 -0.429 RESID 34 (S): H 8.172 8.172 8.302 -0.130 RESID 35 (G): N 109.872 109.872 109.957 -0.085 RESID 35 (G): C 175.245 175.245 175.211 0.034 RESID 35 (G): CA 46.463 46.463 45.060 1.403 RESID 35 (G): H 8.473 8.473 7.868 0.605 RESID 36 (E): N 121.668 121.668 120.932 0.736 RESID 36 (E): HA 4.185 4.185 4.069 0.116 RESID 36 (E): CA 58.361 58.361 58.657 -0.296 RESID 36 (E): CB 29.664 29.664 29.334 0.330 RESID 36 (E): H 8.240 8.240 8.652 -0.412 RESID 37 (K): N 124.380 124.380 119.408 4.972 RESID 37 (K): HA 3.934 3.934 3.913 0.021 RESID 37 (K): CA 58.205 58.205 59.088 -0.883 RESID 37 (K): CB 31.843 31.843 31.784 0.059 RESID 37 (K): H 8.433 8.433 8.331 0.102 RESID 38 (I): N 116.747 116.747 118.788 -2.041 RESID 38 (I): HA 3.696 3.696 3.728 -0.032 RESID 38 (I): CA 64.800 64.800 63.890 0.910 RESID 38 (I): CB 37.774 37.774 37.801 -0.027 RESID 38 (I): H 8.249 8.249 8.047 0.202 RESID 39 (S): N 115.805 115.805 116.085 -0.280 RESID 39 (S): HA 4.027 4.027 4.121 -0.094 RESID 39 (S): C 176.123 176.123 176.707 -0.584 RESID 39 (S): CA 63.514 63.514 62.107 1.407 RESID 39 (S): H 8.136 8.136 7.552 0.584 RESID 40 (L): N 121.327 121.327 120.383 0.944 RESID 40 (L): HA 3.966 3.966 4.242 -0.276 RESID 40 (L): C 178.392 178.392 179.031 -0.639 RESID 40 (L): CA 58.256 58.256 56.165 2.091 RESID 40 (L): CB 41.909 41.909 40.636 1.273 RESID 40 (L): H 8.228 8.228 7.531 0.697 RESID 41 (G): N 107.044 107.044 109.138 -2.094 RESID 41 (G): CA 48.005 48.005 47.383 0.622 RESID 41 (G): H 8.482 8.482 7.629 0.853 RESID 42 (I): HA 3.661 3.661 4.055 -0.394 RESID 42 (I): CA 65.217 65.217 62.022 3.195 RESID 43 (T): N 117.322 117.322 118.129 -0.807 RESID 43 (T): HA 3.625 3.625 3.977 -0.352 RESID 43 (T): C 175.995 175.995 176.960 -0.965 RESID 43 (T): CA 68.666 68.666 66.945 1.721 RESID 43 (T): H 8.011 8.011 7.635 0.376 RESID 44 (V): N 123.833 123.833 118.181 5.652 RESID 44 (V): HA 3.569 3.569 3.826 -0.257 RESID 44 (V): C 178.191 178.191 177.280 0.911 RESID 44 (V): CA 67.248 67.248 65.436 1.812 RESID 44 (V): CB 31.576 31.576 31.518 0.058 RESID 44 (V): H 8.278 8.278 7.536 0.742 RESID 45 (L): N 118.865 118.865 121.930 -3.065 RESID 45 (L): HA 4.048 4.048 3.914 0.134 RESID 45 (L): C 180.075 180.075 178.437 1.638 RESID 45 (L): CA 58.717 58.717 58.392 0.325 RESID 45 (L): CB 41.974 41.974 42.099 -0.125 RESID 45 (L): H 8.038 8.038 7.270 0.768 RESID 46 (L): N 120.099 120.099 117.492 2.607 RESID 46 (L): HA 3.982 3.982 4.059 -0.077 RESID 46 (L): C 178.433 178.433 178.637 -0.204 RESID 46 (L): CA 58.396 58.396 57.669 0.727 RESID 46 (L): CB 41.968 41.968 41.862 0.106 RESID 46 (L): H 8.887 8.887 8.479 0.408 RESID 47 (S): N 115.346 115.346 115.282 0.064 RESID 47 (S): HA 4.046 4.046 4.311 -0.265 RESID 47 (S): CA 63.653 63.653 61.195 2.458 RESID 47 (S): CB 63.274 63.274 62.939 0.335 RESID 47 (S): H 8.128 8.128 7.632 0.496 RESID 48 (L): HA 3.956 3.956 4.247 -0.291 RESID 48 (L): C 178.008 178.008 178.680 -0.672 RESID 48 (L): CA 58.397 58.397 57.551 0.846 RESID 48 (L): CB 41.888 41.888 40.875 1.013 RESID 49 (T): N 115.799 115.799 114.706 1.093 RESID 49 (T): HA 3.725 3.725 4.062 -0.337 RESID 49 (T): C 175.952 175.952 177.131 -1.179 RESID 49 (T): CA 68.782 68.782 66.365 2.417 RESID 49 (T): H 8.267 8.267 7.701 0.566 RESID 50 (V): N 118.667 118.667 120.522 -1.855 RESID 50 (V): HA 3.511 3.511 3.853 -0.342 RESID 50 (V): C 177.285 177.285 177.416 -0.131 RESID 50 (V): CA 67.360 67.360 65.882 1.478 RESID 50 (V): CB 31.662 31.662 31.459 0.203 RESID 50 (V): H 8.178 8.178 7.668 0.510 RESID 51 (F): N 118.529 118.529 119.386 -0.857 RESID 51 (F): HA 4.150 4.150 4.193 -0.043 RESID 51 (F): C 177.051 177.051 177.803 -0.752 RESID 51 (F): CA 61.907 61.907 61.941 -0.034 RESID 51 (F): H 8.255 8.255 8.152 0.103 RESID 52 (M): N 116.331 116.331 119.734 -3.403 RESID 52 (M): HA 4.128 4.128 4.251 -0.123 RESID 52 (M): C 178.115 178.115 177.275 0.840 RESID 52 (M): CA 58.882 58.882 58.888 -0.006 RESID 52 (M): CB 31.930 31.930 33.043 -1.113 RESID 52 (M): H 8.408 8.408 8.790 -0.382 RESID 53 (L): N 119.984 119.984 120.171 -0.187 RESID 53 (L): HA 3.975 3.975 4.094 -0.119 RESID 53 (L): C 178.244 178.244 179.733 -1.489 RESID 53 (L): CA 58.144 58.144 57.831 0.313 RESID 53 (L): CB 42.116 42.116 40.810 1.306 RESID 53 (L): H 8.099 8.099 7.789 0.310 RESID 54 (L): N 118.145 118.145 120.252 -2.107 RESID 54 (L): HA 3.978 3.978 4.074 -0.096 RESID 54 (L): C 178.026 178.026 178.895 -0.869 RESID 54 (L): CA 58.259 58.259 58.612 -0.353 RESID 54 (L): CB 42.116 42.116 42.191 -0.075 RESID 54 (L): H 8.040 8.040 7.465 0.575 RESID 55 (V): N 117.236 117.236 117.964 -0.728 RESID 55 (V): HA 3.422 3.422 3.742 -0.320 RESID 55 (V): C 177.370 177.370 178.237 -0.867 RESID 55 (V): CA 66.793 66.793 65.728 1.065 RESID 55 (V): CB 31.930 31.930 30.859 1.071 RESID 55 (V): H 8.061 8.061 7.487 0.574 RESID 56 (A): N 119.488 119.488 121.060 -1.572 RESID 56 (A): HA 3.953 3.953 4.147 -0.194 RESID 56 (A): C 178.769 178.769 178.681 0.088 RESID 56 (A): CA 54.712 54.712 54.928 -0.216 RESID 56 (A): CB 18.659 18.659 18.407 0.252 RESID 56 (A): H 7.961 7.961 8.069 -0.108 RESID 57 (E): N 113.390 113.390 119.372 -5.982 RESID 57 (E): HA 4.263 4.263 4.149 0.114 RESID 57 (E): C 177.300 177.300 178.365 -1.065 RESID 57 (E): CA 57.203 57.203 58.902 -1.699 RESID 57 (E): CB 29.578 29.578 29.354 0.224 RESID 57 (E): H 7.618 7.618 7.562 0.056 RESID 58 (I): N 113.877 113.877 113.560 0.317 RESID 58 (I): HA 4.176 4.176 4.028 0.148 RESID 58 (I): C 175.556 175.556 176.620 -1.064 RESID 58 (I): CA 61.911 61.911 62.395 -0.485 RESID 58 (I): CB 38.515 38.515 38.030 0.485 RESID 58 (I): H 7.676 7.676 7.447 0.229 RESID 59 (M): N 120.029 120.029 120.241 -0.212 RESID 59 (M): HA 4.567 4.567 4.720 -0.153 RESID 59 (M): CA 54.317 54.317 54.069 0.248 RESID 59 (M): CB 33.005 33.005 33.086 -0.081 RESID 59 (M): H 7.640 7.640 7.382 0.258 RESID 60 (P): HA 4.465 4.465 4.490 -0.025 RESID 60 (P): C 176.874 176.874 175.791 1.083 RESID 60 (P): CA 63.525 63.525 63.346 0.179 RESID 60 (P): CB 31.232 31.232 32.306 -1.074 RESID 61 (S): N 115.199 115.199 116.092 -0.893 RESID 61 (S): HA 4.476 4.476 4.777 -0.301 RESID 61 (S): C 174.979 174.979 174.468 0.511 RESID 61 (S): CA 58.527 58.527 58.319 0.208 RESID 61 (S): CB 63.554 63.554 63.232 0.322 RESID 61 (S): H 8.313 8.313 8.390 -0.077 RESID 62 (T): N 114.342 114.342 113.440 0.902 RESID 62 (T): HA 4.407 4.407 4.430 -0.023 RESID 62 (T): C 174.765 174.765 173.997 0.768 RESID 62 (T): CA 61.995 61.995 61.473 0.522 RESID 62 (T): H 8.023 8.023 7.784 0.239 RESID 63 (S): N 116.548 116.548 116.283 0.265 RESID 63 (S): HA 4.404 4.404 4.184 0.220 RESID 63 (S): C 174.351 174.351 173.786 0.565 RESID 63 (S): CA 58.748 58.748 58.286 0.462 RESID 63 (S): CB 63.992 63.992 63.427 0.565 RESID 63 (S): H 8.190 8.190 7.945 0.245 RESID 64 (D): N 121.604 121.604 122.459 -0.855 RESID 64 (D): HA 4.504 4.504 4.483 0.021 RESID 64 (D): C 176.016 176.016 175.704 0.312 RESID 64 (D): CA 54.587 54.587 54.841 -0.254 RESID 64 (D): CB 41.293 41.293 40.980 0.313 RESID 64 (D): H 8.166 8.166 8.578 -0.412 RESID 65 (S): N 114.720 114.720 116.248 -1.528 RESID 65 (S): HA 4.429 4.429 4.472 -0.043 RESID 65 (S): C 174.398 174.398 174.185 0.213 RESID 65 (S): CA 58.612 58.612 57.802 0.810 RESID 65 (S): CB 63.992 63.992 63.151 0.841 RESID 65 (S): H 8.022 8.022 8.393 -0.371 RESID 66 (S): N 117.939 117.939 117.592 0.347 RESID 66 (S): HA 4.684 4.684 4.309 0.375 RESID 66 (S): CA 57.401 57.401 58.508 -1.107 RESID 66 (S): CB 64.027 64.027 63.104 0.923 RESID 66 (S): H 8.149 8.149 8.413 -0.264 RESID 67 (P): HA 4.373 4.373 4.648 -0.275 RESID 67 (P): C 177.094 177.094 176.090 1.004 RESID 67 (P): CA 63.920 63.920 63.024 0.896 RESID 67 (P): CB 31.275 31.275 32.401 -1.126 RESID 68 (S): N 115.315 115.315 119.781 -4.466 RESID 68 (S): HA 4.437 4.437 4.390 0.047 RESID 68 (S): C 175.206 175.206 176.113 -0.907 RESID 68 (S): CA 58.830 58.830 60.495 -1.665 RESID 68 (S): CB 63.768 63.768 63.561 0.207 RESID 68 (S): H 8.083 8.083 8.666 -0.583 RESID 69 (I): N 122.021 122.021 121.390 0.631 RESID 69 (I): HA 3.947 3.947 4.093 -0.146 RESID 69 (I): C 177.493 177.493 177.031 0.462 RESID 69 (I): CA 64.525 64.525 63.297 1.228 RESID 69 (I): CB 37.602 37.602 38.045 -0.443 RESID 69 (I): H 8.452 8.452 8.299 0.153 RESID 70 (A): N 122.217 122.217 123.775 -1.558 RESID 70 (A): HA 3.964 3.964 4.122 -0.158 RESID 70 (A): C 179.564 179.564 179.294 0.270 RESID 70 (A): CA 55.603 55.603 55.359 0.244 RESID 70 (A): CB 18.255 18.255 17.950 0.305 RESID 70 (A): H 8.286 8.286 8.427 -0.141 RESID 71 (Q): N 116.578 116.578 118.112 -1.534 RESID 71 (Q): HA 3.954 3.954 3.996 -0.042 RESID 71 (Q): CA 59.229 59.229 59.403 -0.174 RESID 71 (Q): CB 28.648 28.648 28.348 0.300 RESID 71 (Q): H 7.934 7.934 8.677 -0.743 RESID 72 (Y): N 120.219 120.219 119.357 0.862 RESID 72 (Y): HA 4.191 4.191 4.206 -0.015 RESID 72 (Y): C 179.414 179.414 178.228 1.186 RESID 72 (Y): CA 61.653 61.653 61.666 -0.013 RESID 72 (Y): CB 38.376 38.376 38.451 -0.075 RESID 72 (Y): H 8.240 8.240 7.586 0.654 RESID 73 (F): N 118.274 118.274 119.523 -1.249 RESID 73 (F): HA 4.168 4.168 4.135 0.033 RESID 73 (F): C 177.647 177.647 177.275 0.372 RESID 73 (F): CA 61.315 61.315 61.263 0.052 RESID 73 (F): CB 38.365 38.365 38.914 -0.549 RESID 73 (F): H 8.366 8.366 8.748 -0.382 RESID 74 (A): N 121.474 121.474 121.426 0.048 RESID 74 (A): HA 3.861 3.861 3.933 -0.072 RESID 74 (A): C 179.197 179.197 179.562 -0.365 RESID 74 (A): CA 55.902 55.902 55.416 0.486 RESID 74 (A): CB 18.689 18.689 18.187 0.502 RESID 74 (A): H 8.576 8.576 8.578 -0.002 RESID 75 (S): N 111.824 111.824 114.264 -2.440 RESID 75 (S): HA 4.009 4.009 3.995 0.014 RESID 75 (S): CA 63.448 63.448 61.574 1.874 RESID 75 (S): H 8.232 8.232 8.008 0.224 RESID 76 (T): N 115.733 115.733 118.564 -2.831 RESID 76 (T): HA 3.444 3.444 3.978 -0.534 RESID 76 (T): C 176.476 176.476 175.905 0.571 RESID 76 (T): CA 67.971 67.971 67.260 0.711 RESID 76 (T): H 8.184 8.184 8.026 0.158 RESID 77 (M): N 119.747 119.747 121.408 -1.661 RESID 77 (M): HA 4.054 4.054 4.008 0.046 RESID 77 (M): CA 59.326 59.326 58.633 0.693 RESID 77 (M): CB 31.995 31.995 32.061 -0.066 RESID 77 (M): H 8.169 8.169 7.653 0.516 RESID 78 (I): N 119.328 119.328 120.172 -0.844 RESID 78 (I): HA 3.478 3.478 3.721 -0.243 RESID 78 (I): CA 65.845 65.845 64.146 1.699 RESID 78 (I): CB 37.387 37.387 36.548 0.839 RESID 78 (I): H 8.203 8.203 7.431 0.772 RESID 79 (I): N 119.686 119.686 119.858 -0.172 RESID 79 (I): HA 3.686 3.686 3.718 -0.032 RESID 79 (I): C 178.115 178.115 178.328 -0.213 RESID 79 (I): CA 66.007 66.007 64.770 1.237 RESID 79 (I): CB 37.386 37.386 38.139 -0.753 RESID 79 (I): H 8.162 8.162 7.376 0.786 RESID 80 (V): N 118.126 118.126 118.714 -0.588 RESID 80 (V): HA 3.675 3.675 3.663 0.012 RESID 80 (V): CA 67.149 67.149 66.609 0.540 RESID 80 (V): CB 31.511 31.511 30.897 0.614 RESID 80 (V): H 8.425 8.425 8.193 0.232 RESID 81 (G): N 107.212 107.212 108.467 -1.255 RESID 81 (G): C 174.948 174.948 176.302 -1.354 RESID 81 (G): CA 48.004 48.004 47.355 0.649 RESID 81 (G): H 8.672 8.672 8.047 0.625 RESID 82 (L): N 120.130 120.130 120.585 -0.455 RESID 82 (L): HA 4.027 4.027 3.972 0.055 RESID 82 (L): C 178.413 178.413 178.737 -0.324 RESID 82 (L): CA 58.221 58.221 57.655 0.566 RESID 82 (L): CB 42.275 42.275 41.440 0.835 RESID 82 (L): H 8.692 8.692 7.627 1.065 RESID 83 (S): N 115.749 115.749 115.701 0.048 RESID 83 (S): HA 4.034 4.034 3.986 0.048 RESID 83 (S): CA 63.693 63.693 61.998 1.695 RESID 83 (S): H 8.132 8.132 7.493 0.639 RESID 84 (V): N 121.493 121.493 118.154 3.339 RESID 84 (V): HA 3.558 3.558 3.902 -0.344 RESID 84 (V): CA 67.677 67.677 65.520 2.157 RESID 84 (V): H 8.689 8.689 7.345 1.344 RESID 85 (V): N 116.720 116.720 120.615 -3.895 RESID 85 (V): HA 3.441 3.441 3.580 -0.139 RESID 85 (V): C 177.476 177.476 177.960 -0.484 RESID 85 (V): CA 67.544 67.544 67.006 0.538 RESID 85 (V): CB 31.383 31.383 31.579 -0.196 RESID 85 (V): H 8.454 8.454 7.095 1.359 RESID 86 (V): N 118.694 118.694 119.012 -0.318 RESID 86 (V): HA 3.358 3.358 3.563 -0.205 RESID 86 (V): C 177.915 177.915 178.155 -0.240 RESID 86 (V): CA 67.618 67.618 66.776 0.842 RESID 86 (V): CB 31.823 31.823 30.702 1.121 RESID 86 (V): H 7.899 7.899 8.596 -0.697 RESID 87 (T): N 115.939 115.939 113.510 2.429 RESID 87 (T): HA 3.614 3.614 3.899 -0.285 RESID 87 (T): C 175.144 175.144 176.913 -1.769 RESID 87 (T): CA 68.841 68.841 66.516 2.325 RESID 87 (T): H 7.771 7.771 7.710 0.061 RESID 88 (V): N 119.727 119.727 121.529 -1.802 RESID 88 (V): HA 3.510 3.510 3.741 -0.231 RESID 88 (V): C 177.125 177.125 178.477 -1.352 RESID 88 (V): CA 67.571 67.571 66.071 1.500 RESID 88 (V): CB 31.587 31.587 30.884 0.704 RESID 88 (V): H 8.106 8.106 7.638 0.468 RESID 89 (I): N 119.106 119.106 119.359 -0.253 RESID 89 (I): HA 3.971 3.971 3.974 -0.003 RESID 89 (I): C 177.874 177.874 178.726 -0.852 RESID 89 (I): CA 64.454 64.454 64.779 -0.325 RESID 89 (I): CB 37.881 37.881 37.804 0.077 RESID 89 (I): H 8.406 8.406 7.128 1.278 RESID 90 (V): N 118.919 118.919 120.347 -1.428 RESID 90 (V): HA 3.825 3.825 3.650 0.175 RESID 90 (V): CA 64.469 64.469 66.597 -2.128 RESID 90 (V): H 8.144 8.144 7.737 0.407 RESID 91 (L): N 120.214 120.214 118.335 1.879 RESID 91 (L): HA 4.276 4.276 4.199 0.077 RESID 91 (L): CA 56.450 56.450 57.596 -1.146 RESID 91 (L): CB 42.156 42.156 41.711 0.445 RESID 91 (L): H 8.103 8.103 7.689 0.414 RESID 92 (Q): HA 4.218 4.218 3.713 0.505 RESID 92 (Q): C 175.901 175.901 178.033 -2.132 RESID 92 (Q): CA 57.581 57.581 58.381 -0.800 RESID 92 (Q): CB 29.610 29.610 28.778 0.832 RESID 93 (Y): N 119.718 119.718 118.734 0.984 RESID 93 (Y): HA 4.349 4.349 4.152 0.197 RESID 93 (Y): C 176.629 176.629 176.948 -0.319 RESID 93 (Y): CA 59.972 59.972 60.988 -1.016 RESID 93 (Y): CB 39.004 39.004 38.684 0.320 RESID 93 (Y): H 8.100 8.100 7.682 0.418 RESID 94 (H): N 122.371 122.371 115.049 7.322 RESID 94 (H): HA 4.572 4.572 4.536 0.036 RESID 94 (H): CA 56.222 56.222 57.241 -1.019 RESID 94 (H): CB 29.778 29.778 30.414 -0.636 RESID 94 (H): H 8.060 8.060 7.776 0.284 RESID 95 (H): N 121.349 121.349 118.739 2.610 RESID 95 (H): HA 4.550 4.550 4.380 0.170 RESID 95 (H): CA 56.096 56.096 57.497 -1.401 RESID 95 (H): CB 29.769 29.769 30.043 -0.274 RESID 95 (H): H 8.232 8.232 8.607 -0.375 RESID 96 (H): HA 4.558 4.558 4.843 -0.285 RESID 96 (H): C 173.576 173.576 172.913 0.663 RESID 96 (H): CA 55.461 55.461 54.973 0.488 RESID 96 (H): CB 29.778 29.778 31.143 -1.365 RESID 97 (D): N 123.696 123.696 123.274 0.422 RESID 97 (D): HA 4.826 4.826 4.943 -0.117 RESID 97 (D): CA 52.867 52.867 51.751 1.116 RESID 97 (D): CB 41.132 41.132 42.569 -1.437 RESID 97 (D): H 8.285 8.285 8.543 -0.258 RESID 98 (P): HA 4.370 4.370 4.469 -0.099 RESID 98 (P): C 176.796 176.796 176.673 0.123 RESID 98 (P): CA 64.012 64.012 63.599 0.413 RESID 98 (P): CB 31.823 31.823 32.172 -0.349 RESID 99 (D): N 119.137 119.137 122.248 -3.111 RESID 99 (D): HA 4.601 4.601 4.403 0.198 RESID 99 (D): C 176.763 176.763 175.945 0.818 RESID 99 (D): CA 54.341 54.341 54.655 -0.314 RESID 99 (D): CB 41.050 41.050 40.559 0.491 RESID 99 (D): H 8.259 8.259 8.723 -0.464 RESID 100 (G): N 108.744 108.744 107.164 1.580 RESID 100 (G): C 175.056 175.056 174.870 0.186 RESID 100 (G): CA 45.867 45.867 44.865 1.002 RESID 100 (G): H 8.155 8.155 8.086 0.069 RESID 101 (G): N 108.800 108.800 109.255 -0.455 RESID 101 (G): C 174.526 174.526 173.272 1.254 RESID 101 (G): CA 45.784 45.784 45.042 0.742 RESID 101 (G): H 8.317 8.317 8.018 0.299 RESID 102 (E): N 120.334 120.334 117.723 2.611 RESID 102 (E): HA 4.295 4.295 4.389 -0.094 RESID 102 (E): C 177.160 177.160 175.507 1.653 RESID 102 (E): CA 56.936 56.936 55.726 1.210 RESID 102 (E): CB 30.003 30.003 31.023 -1.020 RESID 102 (E): H 8.355 8.355 8.665 -0.310 RESID 103 (G): N 109.395 109.395 107.125 2.270 RESID 103 (G): C 174.905 174.905 174.101 0.804 RESID 103 (G): CA 45.673 45.673 45.348 0.325 RESID 103 (G): H 8.446 8.446 8.468 -0.022 RESID 104 (G): N 108.542 108.542 109.403 -0.861 RESID 104 (G): C 174.905 174.905 174.871 0.034 RESID 104 (G): CA 45.641 45.641 44.782 0.859 RESID 104 (G): H 8.235 8.235 8.313 -0.078 RESID 105 (G): N 108.542 108.542 108.867 -0.325 RESID 105 (G): C 174.526 174.526 174.330 0.196 RESID 105 (G): CA 45.653 45.653 44.965 0.688 RESID 105 (G): H 8.235 8.235 8.009 0.226 RESID 106 (E): N 120.310 120.310 122.416 -2.106 RESID 106 (E): HA 4.251 4.251 4.392 -0.141 RESID 106 (E): C 177.363 177.363 177.283 0.080 RESID 106 (E): CA 57.441 57.441 55.628 1.813 RESID 106 (E): CB 29.610 29.610 31.198 -1.588 RESID 106 (E): H 8.380 8.380 8.296 0.084 RESID 107 (G): N 108.339 108.339 111.795 -3.456 RESID 107 (G): C 175.755 175.755 176.133 -0.378 RESID 107 (G): CA 46.427 46.427 46.259 0.168 RESID 107 (G): H 8.317 8.317 8.736 -0.419 RESID 108 (I): N 120.595 120.595 121.438 -0.843 RESID 108 (I): HA 3.949 3.949 3.697 0.252 RESID 108 (I): C 176.816 176.816 177.453 -0.637 RESID 108 (I): CA 65.522 65.522 64.591 0.931 RESID 108 (I): CB 37.484 37.484 37.759 -0.275 RESID 108 (I): H 8.099 8.099 8.154 -0.055 RESID 109 (D): N 121.592 121.592 118.924 2.668 RESID 109 (D): HA 4.317 4.317 4.334 -0.017 RESID 109 (D): C 176.972 176.972 178.522 -1.550 RESID 109 (D): CA 57.157 57.157 57.946 -0.789 RESID 109 (D): CB 39.868 39.868 40.069 -0.201 RESID 109 (D): H 8.234 8.234 8.481 -0.247 RESID 110 (R): N 118.062 118.062 120.477 -2.415 RESID 110 (R): HA 4.014 4.014 4.002 0.012 RESID 110 (R): C 176.625 176.625 178.545 -1.920 RESID 110 (R): CA 59.739 59.739 59.285 0.454 RESID 110 (R): CB 30.115 30.115 30.283 -0.168 RESID 110 (R): H 7.788 7.788 7.372 0.416 RESID 111 (L): N 120.157 120.157 119.856 0.301 RESID 111 (L): HA 3.941 3.941 3.925 0.016 RESID 111 (L): CA 58.442 58.442 57.808 0.634 RESID 111 (L): CB 41.974 41.974 41.915 0.059 RESID 111 (L): H 7.966 7.966 8.020 -0.054 RESID 112 (C): N 116.886 116.886 117.822 -0.936 RESID 112 (C): HA 4.047 4.047 3.991 0.056 RESID 112 (C): C 177.817 177.817 177.173 0.644 RESID 112 (C): CA 64.614 64.614 64.154 0.460 RESID 112 (C): CB 27.053 27.053 27.061 -0.008 RESID 112 (C): H 8.405 8.405 7.569 0.836 RESID 113 (L): N 119.564 119.564 120.635 -1.071 RESID 113 (L): HA 4.059 4.059 3.851 0.208 RESID 113 (L): C 179.889 179.889 179.163 0.726 RESID 113 (L): CA 58.510 58.510 57.625 0.885 RESID 113 (L): CB 41.909 41.909 40.948 0.961 RESID 113 (L): H 8.165 8.165 8.502 -0.337 RESID 114 (M): N 120.780 120.780 118.477 2.303 RESID 114 (M): HA 4.058 4.058 4.046 0.012 RESID 114 (M): C 178.998 178.998 178.217 0.781 RESID 114 (M): CA 59.512 59.512 58.622 0.890 RESID 114 (M): CB 31.952 31.952 31.692 0.260 RESID 114 (M): H 8.487 8.487 8.521 -0.034 RESID 115 (A): N 121.292 121.292 121.249 0.043 RESID 115 (A): HA 3.991 3.991 4.068 -0.077 RESID 115 (A): C 177.967 177.967 179.742 -1.775 RESID 115 (A): CA 55.595 55.595 54.768 0.827 RESID 115 (A): CB 18.239 18.239 17.928 0.311 RESID 115 (A): H 8.650 8.650 7.620 1.030 RESID 116 (F): N 116.448 116.448 118.690 -2.242 RESID 116 (F): HA 4.160 4.160 4.173 -0.013 RESID 116 (F): C 178.156 178.156 177.255 0.901 RESID 116 (F): CA 61.427 61.427 59.473 1.954 RESID 116 (F): CB 38.386 38.386 39.194 -0.808 RESID 116 (F): H 8.643 8.643 7.684 0.959 RESID 117 (S): N 117.735 117.735 116.183 1.552 RESID 117 (S): HA 4.106 4.106 3.995 0.111 RESID 117 (S): C 176.592 176.592 176.235 0.357 RESID 117 (S): CA 63.216 63.216 62.714 0.502 RESID 117 (S): H 7.820 7.820 8.138 -0.318 RESID 118 (V): N 123.351 123.351 120.740 2.611 RESID 118 (V): HA 3.589 3.589 3.784 -0.195 RESID 118 (V): C 178.998 178.998 177.192 1.806 RESID 118 (V): CA 67.572 67.572 65.030 2.542 RESID 118 (V): CB 31.791 31.791 31.330 0.461 RESID 118 (V): H 8.564 8.564 7.405 1.159 RESID 119 (F): N 121.439 121.439 118.401 3.038 RESID 119 (F): HA 4.031 4.031 4.242 -0.211 RESID 119 (F): CA 61.672 61.672 61.177 0.495 RESID 119 (F): CB 38.397 38.397 38.239 0.158 RESID 119 (F): H 8.683 8.683 7.866 0.817 RESID 120 (T): HA 3.727 3.727 3.956 -0.229 RESID 120 (T): C 176.743 176.743 176.008 0.735 RESID 120 (T): CA 68.301 68.301 65.612 2.689 RESID 121 (I): N 118.724 118.724 121.942 -3.218 RESID 121 (I): HA 3.587 3.587 3.685 -0.098 RESID 121 (I): C 176.625 176.625 177.466 -0.841 RESID 121 (I): CA 65.501 65.501 64.943 0.558 RESID 121 (I): CB 37.452 37.452 38.124 -0.673 RESID 121 (I): H 8.021 8.021 7.321 0.700 RESID 122 (I): N 119.435 119.435 118.322 1.113 RESID 122 (I): HA 3.620 3.620 3.838 -0.218 RESID 122 (I): C 177.540 177.540 177.998 -0.458 RESID 122 (I): CA 65.522 65.522 63.111 2.412 RESID 122 (I): CB 37.441 37.441 36.189 1.252 RESID 122 (I): H 7.894 7.894 8.075 -0.181 RESID 123 (C): N 116.809 116.809 119.921 -3.112 RESID 123 (C): HA 3.885 3.885 3.979 -0.094 RESID 123 (C): C 177.425 177.425 176.752 0.673 RESID 123 (C): CA 64.121 64.121 63.988 0.133 RESID 123 (C): CB 26.940 26.940 26.393 0.547 RESID 123 (C): H 8.206 8.206 7.829 0.377 RESID 124 (T): N 115.712 115.712 115.418 0.294 RESID 124 (T): HA 3.710 3.710 4.054 -0.344 RESID 124 (T): CA 68.236 68.236 66.439 1.797 RESID 124 (T): H 7.901 7.901 8.125 -0.224 RESID 125 (I): N 118.755 118.755 119.077 -0.322 RESID 125 (I): HA 3.717 3.717 3.993 -0.276 RESID 125 (I): CA 65.759 65.759 61.852 3.907 RESID 125 (I): CB 37.623 37.623 36.718 0.905 RESID 125 (I): H 7.939 7.939 7.445 0.494 RESID 126 (G): N 105.948 105.948 109.644 -3.696 RESID 126 (G): C 175.794 175.794 176.071 -0.277 RESID 126 (G): CA 46.427 46.427 47.142 -0.716 RESID 126 (G): H 8.383 8.383 7.885 0.498 RESID 127 (I): N 120.859 120.859 118.568 2.291 RESID 127 (I): HA 3.959 3.959 3.647 0.312 RESID 127 (I): C 177.090 177.090 177.113 -0.023 RESID 127 (I): CA 63.120 63.120 63.470 -0.350 RESID 127 (I): CB 37.742 37.742 37.711 0.031 RESID 127 (I): H 8.095 8.095 7.511 0.584 RESID 128 (L): N 122.601 122.601 122.614 -0.013 RESID 128 (L): HA 4.118 4.118 4.038 0.080 RESID 128 (L): C 178.269 178.269 177.851 0.418 RESID 128 (L): CA 57.521 57.521 57.927 -0.406 RESID 128 (L): CB 42.130 42.130 42.143 -0.013 RESID 128 (L): H 8.373 8.373 7.371 1.002 RESID 129 (M): N 116.856 116.856 115.937 0.919 RESID 129 (M): HA 4.117 4.117 4.250 -0.133 RESID 129 (M): C 176.393 176.393 178.170 -1.777 RESID 129 (M): CA 57.183 57.183 57.200 -0.017 RESID 129 (M): H 7.992 7.992 7.689 0.303 RESID 130 (S): N 112.314 112.314 116.141 -3.827 RESID 130 (S): HA 4.407 4.407 4.382 0.025 RESID 130 (S): C 173.598 173.598 174.829 -1.231 RESID 130 (S): CA 59.453 59.453 59.954 -0.501 RESID 130 (S): CB 63.992 63.992 63.979 0.013 RESID 130 (S): H 7.511 7.511 7.679 -0.168 RESID 131 (A): N 124.666 124.666 123.341 1.325 RESID 131 (A): HA 4.471 4.471 4.799 -0.328 RESID 131 (A): CA 51.231 51.231 49.627 1.604 RESID 131 (A): CB 18.419 18.419 19.265 -0.846 RESID 131 (A): H 7.704 7.704 7.652 0.052 RESID 132 (P): HA 4.401 4.401 4.649 -0.248 RESID 132 (P): C 176.530 176.530 176.534 -0.004 RESID 132 (P): CA 64.164 64.164 62.304 1.859 RESID 132 (P): CB 31.192 31.192 32.390 -1.198 RESID 133 (N): N 114.774 114.774 116.218 -1.444 RESID 133 (N): HA 4.534 4.534 4.786 -0.252 RESID 133 (N): C 175.456 175.456 175.535 -0.079 RESID 133 (N): CA 54.058 54.058 52.636 1.421 RESID 133 (N): CB 38.435 38.435 38.549 -0.114 RESID 133 (N): H 8.180 8.180 8.316 -0.136 RESID 134 (F): N 118.679 118.679 118.823 -0.144 RESID 134 (F): HA 4.538 4.538 4.454 0.084 RESID 134 (F): C 175.080 175.080 175.422 -0.342 RESID 134 (F): CA 58.653 58.653 58.931 -0.278 RESID 134 (F): CB 39.594 39.594 39.426 0.168 RESID 134 (F): H 7.953 7.953 8.264 -0.311 RESID 135 (V): N 115.300 115.300 114.160 1.140 RESID 135 (V): HA 4.063 4.063 4.443 -0.380 RESID 135 (V): C 174.837 174.837 175.322 -0.485 RESID 135 (V): CA 62.330 62.330 59.797 2.533 RESID 135 (V): CB 32.947 32.947 34.538 -1.591 RESID 135 (V): H 7.556 7.556 7.299 0.257 RESID 136 (E): N 121.084 121.084 119.735 1.349 RESID 136 (E): HA 4.281 4.281 4.128 0.153 RESID 136 (E): C 174.971 174.971 175.904 -0.933 RESID 136 (E): CA 56.302 56.302 57.564 -1.262 RESID 136 (E): CB 29.836 29.836 30.002 -0.166 RESID 136 (E): H 7.851 7.851 8.558 -0.707 N HA C CA CB H RESID 6 (E): -0.855 -0.195 -0.463 0.619 0.651 -0.528 RESID 7 (L): -2.467 0.095 -0.580 0.257 0.269 0.571 RESID 8 (Y): 1.175 -0.073 0.078 -1.031 0.405 0.163 RESID 9 (Y): -2.115 0.070 0.196 -0.129 -0.012 0.451 RESID 10 (G): -0.643 ----- -0.664 0.258 ----- 0.143 RESID 11 (L): -1.476 0.132 -0.607 -0.023 -0.079 0.877 RESID 12 (N): -0.658 -0.086 -1.353 0.262 1.216 -0.284 RESID 13 (L): -2.519 0.154 -0.524 0.012 -0.244 0.026 RESID 14 (L): 0.637 0.134 ----- -1.319 0.258 0.397 RESID 15 (I): 2.686 -0.312 ----- -1.190 2.349 0.178 RESID 16 (P): ----- -0.218 -1.580 0.797 -0.139 ----- RESID 17 (C): -4.329 -0.019 0.405 -0.127 -0.682 -0.472 RESID 18 (V): 1.802 -0.325 ----- 1.799 0.184 0.378 RESID 19 (L): -0.523 -0.068 -0.594 0.053 0.257 0.693 RESID 20 (I): -1.632 0.076 -1.247 -0.253 0.113 -0.187 RESID 21 (S): -0.392 -0.059 -0.527 1.278 ----- 0.030 RESID 22 (A): -2.598 -0.033 ----- 0.881 -0.140 0.501 RESID 23 (L): ----- -0.007 ----- 0.911 ----- ----- RESID 24 (A): -2.451 0.011 -0.413 0.417 -0.238 0.150 RESID 25 (L): -3.874 -0.320 -0.427 0.231 -0.261 0.178 RESID 26 (L): -6.122 0.044 -0.662 0.109 0.297 0.433 RESID 27 (V): -3.343 -0.107 ----- 0.946 0.530 0.627 RESID 28 (F): -1.180 0.073 -1.866 -0.712 -0.031 0.191 RESID 29 (L): -0.870 0.096 0.512 -0.825 -0.400 0.054 RESID 30 (L): 0.556 -0.244 ----- 2.787 -0.307 0.331 RESID 31 (P): ----- -0.018 -0.102 0.358 -0.726 ----- RESID 32 (A): -3.126 -0.038 0.277 0.777 -0.438 0.130 RESID 33 (D): 0.842 0.201 0.760 -0.832 1.233 -0.426 RESID 34 (S): 2.066 -0.177 0.793 0.792 -0.429 -0.130 RESID 35 (G): -0.085 ----- 0.034 1.403 ----- 0.605 RESID 36 (E): 0.736 0.116 ----- -0.296 0.330 -0.412 RESID 37 (K): 4.972 0.021 ----- -0.883 0.059 0.102 RESID 38 (I): -2.041 -0.032 ----- 0.910 -0.027 0.202 RESID 39 (S): -0.280 -0.094 -0.584 1.407 ----- 0.584 RESID 40 (L): 0.944 -0.276 -0.639 2.091 1.273 0.697 RESID 41 (G): -2.094 ----- ----- 0.622 ----- 0.853 RESID 42 (I): ----- -0.394 ----- 3.195 ----- ----- RESID 43 (T): -0.807 -0.352 -0.965 1.721 ----- 0.376 RESID 44 (V): 5.652 -0.257 0.911 1.812 0.058 0.742 RESID 45 (L): -3.065 0.134 1.638 0.325 -0.125 0.768 RESID 46 (L): 2.607 -0.077 -0.204 0.727 0.106 0.408 RESID 47 (S): 0.064 -0.265 ----- 2.458 0.335 0.496 RESID 48 (L): ----- -0.291 -0.672 0.846 1.013 ----- RESID 49 (T): 1.093 -0.337 -1.179 2.417 ----- 0.566 RESID 50 (V): -1.855 -0.342 -0.131 1.478 0.203 0.510 RESID 51 (F): -0.857 -0.043 -0.752 -0.034 ----- 0.103 RESID 52 (M): -3.403 -0.123 0.840 -0.006 -1.113 -0.382 RESID 53 (L): -0.187 -0.119 -1.489 0.313 1.306 0.310 RESID 54 (L): -2.107 -0.096 -0.869 -0.353 -0.075 0.575 RESID 55 (V): -0.728 -0.320 -0.867 1.065 1.071 0.574 RESID 56 (A): -1.572 -0.194 0.088 -0.216 0.252 -0.108 RESID 57 (E): -5.982 0.114 -1.065 -1.699 0.224 0.056 RESID 58 (I): 0.317 0.148 -1.064 -0.485 0.485 0.229 RESID 59 (M): -0.212 -0.153 ----- 0.248 -0.081 0.258 RESID 60 (P): ----- -0.025 1.083 0.179 -1.074 ----- RESID 61 (S): -0.893 -0.301 0.511 0.208 0.322 -0.077 RESID 62 (T): 0.902 -0.023 0.768 0.522 ----- 0.239 RESID 63 (S): 0.265 0.220 0.565 0.462 0.565 0.245 RESID 64 (D): -0.855 0.021 0.312 -0.254 0.313 -0.412 RESID 65 (S): -1.528 -0.043 0.213 0.810 0.841 -0.371 RESID 66 (S): 0.347 0.375 ----- -1.107 0.923 -0.264 RESID 67 (P): ----- -0.275 1.004 0.896 -1.126 ----- RESID 68 (S): -4.466 0.047 -0.907 -1.665 0.207 -0.583 RESID 69 (I): 0.631 -0.146 0.462 1.228 -0.443 0.153 RESID 70 (A): -1.558 -0.158 0.270 0.244 0.305 -0.141 RESID 71 (Q): -1.534 -0.042 ----- -0.174 0.300 -0.743 RESID 72 (Y): 0.862 -0.015 1.186 -0.013 -0.075 0.654 RESID 73 (F): -1.249 0.033 0.372 0.052 -0.549 -0.382 RESID 74 (A): 0.048 -0.072 -0.365 0.486 0.502 -0.002 RESID 75 (S): -2.440 0.014 ----- 1.874 ----- 0.224 RESID 76 (T): -2.831 -0.534 0.571 0.711 ----- 0.158 RESID 77 (M): -1.661 0.046 ----- 0.693 -0.066 0.516 RESID 78 (I): -0.844 -0.243 ----- 1.699 0.839 0.772 RESID 79 (I): -0.172 -0.032 -0.213 1.237 -0.753 0.786 RESID 80 (V): -0.588 0.012 ----- 0.540 0.614 0.232 RESID 81 (G): -1.255 ----- -1.354 0.649 ----- 0.625 RESID 82 (L): -0.455 0.055 -0.324 0.566 0.835 1.065 RESID 83 (S): 0.048 0.048 ----- 1.695 ----- 0.639 RESID 84 (V): 3.339 -0.344 ----- 2.157 ----- 1.344 RESID 85 (V): -3.895 -0.139 -0.484 0.538 -0.196 1.359 RESID 86 (V): -0.318 -0.205 -0.240 0.842 1.121 -0.697 RESID 87 (T): 2.429 -0.285 -1.769 2.325 ----- 0.061 RESID 88 (V): -1.802 -0.231 -1.352 1.500 0.704 0.468 RESID 89 (I): -0.253 -0.003 -0.852 -0.325 0.077 1.278 RESID 90 (V): -1.428 0.175 ----- -2.128 ----- 0.407 RESID 91 (L): 1.879 0.077 ----- -1.146 0.445 0.414 RESID 92 (Q): ----- 0.505 -2.132 -0.800 0.832 ----- RESID 93 (Y): 0.984 0.197 -0.319 -1.016 0.320 0.418 RESID 94 (H): 7.322 0.036 ----- -1.019 -0.636 0.284 RESID 95 (H): 2.610 0.170 ----- -1.401 -0.274 -0.375 RESID 96 (H): ----- -0.285 0.663 0.488 -1.365 ----- RESID 97 (D): 0.422 -0.117 ----- 1.116 -1.437 -0.258 RESID 98 (P): ----- -0.099 0.123 0.413 -0.349 ----- RESID 99 (D): -3.111 0.198 0.818 -0.314 0.491 -0.464 RESID 100 (G): 1.580 ----- 0.186 1.002 ----- 0.069 RESID 101 (G): -0.455 ----- 1.254 0.742 ----- 0.299 RESID 102 (E): 2.611 -0.094 1.653 1.210 -1.020 -0.310 RESID 103 (G): 2.270 ----- 0.804 0.325 ----- -0.022 RESID 104 (G): -0.861 ----- 0.034 0.859 ----- -0.078 RESID 105 (G): -0.325 ----- 0.196 0.688 ----- 0.226 RESID 106 (E): -2.106 -0.141 0.080 1.813 -1.588 0.084 RESID 107 (G): -3.456 ----- -0.378 0.168 ----- -0.419 RESID 108 (I): -0.843 0.252 -0.637 0.931 -0.275 -0.055 RESID 109 (D): 2.668 -0.017 -1.550 -0.789 -0.201 -0.247 RESID 110 (R): -2.415 0.012 -1.920 0.454 -0.168 0.416 RESID 111 (L): 0.301 0.016 ----- 0.634 0.059 -0.054 RESID 112 (C): -0.936 0.056 0.644 0.460 -0.008 0.836 RESID 113 (L): -1.071 0.208 0.726 0.885 0.961 -0.337 RESID 114 (M): 2.303 0.012 0.781 0.890 0.260 -0.034 RESID 115 (A): 0.043 -0.077 -1.775 0.827 0.311 1.030 RESID 116 (F): -2.242 -0.013 0.901 1.954 -0.808 0.959 RESID 117 (S): 1.552 0.111 0.357 0.502 ----- -0.318 RESID 118 (V): 2.611 -0.195 1.806 2.542 0.461 1.159 RESID 119 (F): 3.038 -0.211 ----- 0.495 0.158 0.817 RESID 120 (T): ----- -0.229 0.735 2.689 ----- ----- RESID 121 (I): -3.218 -0.098 -0.841 0.558 -0.673 0.700 RESID 122 (I): 1.113 -0.218 -0.458 2.412 1.252 -0.181 RESID 123 (C): -3.112 -0.094 0.673 0.133 0.547 0.377 RESID 124 (T): 0.294 -0.344 ----- 1.797 ----- -0.224 RESID 125 (I): -0.322 -0.276 ----- 3.907 0.905 0.494 RESID 126 (G): -3.696 ----- -0.277 -0.716 ----- 0.498 RESID 127 (I): 2.291 0.312 -0.023 -0.350 0.031 0.584 RESID 128 (L): -0.013 0.080 0.418 -0.406 -0.013 1.002 RESID 129 (M): 0.919 -0.133 -1.777 -0.017 ----- 0.303 RESID 130 (S): -3.827 0.025 -1.231 -0.501 0.013 -0.168 RESID 131 (A): 1.325 -0.328 ----- 1.604 -0.846 0.052 RESID 132 (P): ----- -0.248 -0.004 1.859 -1.198 ----- RESID 133 (N): -1.444 -0.252 -0.079 1.421 -0.114 -0.136 RESID 134 (F): -0.144 0.084 -0.342 -0.278 0.168 -0.311 RESID 135 (V): 1.140 -0.380 -0.485 2.533 -1.591 0.257 RESID 136 (E): 1.349 0.153 -0.933 -1.262 -0.166 -0.707 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 120 Average Difference: 0.473 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 132 Average Difference: 0.058 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 100 Average Difference: 0.184 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 132 Average Difference: -0.534 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.689 ppm Count: 103 Average Difference: -0.083 +/- 0.687 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 120 Average Difference: -0.215 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.136 -2.105 RESID 5 (E): HA 4.023 4.023 4.062 -0.039 RESID 5 (E): C 178.676 178.676 178.684 -0.008 RESID 5 (E): CA 59.308 59.308 59.677 -0.369 RESID 5 (E): CB 29.905 29.905 29.421 0.484 RESID 5 (E): H 7.978 7.978 8.871 -0.893 RESID 6 (E): N 118.528 118.528 120.380 -1.852 RESID 6 (E): HA 4.033 4.033 4.295 -0.262 RESID 6 (E): C 178.335 178.335 179.545 -1.210 RESID 6 (E): CA 59.526 59.526 59.104 0.422 RESID 6 (E): CB 29.739 29.739 29.314 0.426 RESID 6 (E): H 8.159 8.159 8.770 -0.611 RESID 7 (L): N 119.046 119.046 120.901 -1.855 RESID 7 (L): HA 4.019 4.019 4.080 -0.061 RESID 7 (L): C 178.172 178.172 178.889 -0.717 RESID 7 (L): CA 58.024 58.024 57.999 0.025 RESID 7 (L): CB 41.907 41.907 42.016 -0.109 RESID 7 (L): H 7.859 7.859 7.865 -0.006 RESID 8 (Y): N 117.575 117.575 117.387 0.188 RESID 8 (Y): HA 4.097 4.097 4.181 -0.084 RESID 8 (Y): C 177.996 177.996 177.970 0.026 RESID 8 (Y): CA 60.965 60.965 61.602 -0.637 RESID 8 (Y): CB 38.223 38.223 38.093 0.130 RESID 8 (Y): H 7.983 7.983 8.159 -0.176 RESID 9 (Y): N 119.102 119.102 120.479 -1.377 RESID 9 (Y): HA 4.131 4.131 4.054 0.077 RESID 9 (Y): C 178.111 178.111 178.120 -0.009 RESID 9 (Y): CA 61.429 61.429 61.683 -0.254 RESID 9 (Y): CB 38.322 38.322 38.251 0.071 RESID 9 (Y): H 8.262 8.262 8.860 -0.598 RESID 10 (G): N 105.758 105.758 105.824 -0.066 RESID 10 (G): C 175.281 175.281 176.023 -0.742 RESID 10 (G): CA 47.308 47.308 47.063 0.245 RESID 10 (G): H 8.395 8.395 8.123 0.272 RESID 11 (L): N 121.046 121.046 122.864 -1.818 RESID 11 (L): HA 4.029 4.029 3.935 0.094 RESID 11 (L): C 177.943 177.943 178.599 -0.656 RESID 11 (L): CA 58.259 58.259 58.148 0.111 RESID 11 (L): CB 41.896 41.896 41.779 0.117 RESID 11 (L): H 8.496 8.496 7.462 1.034 RESID 12 (N): N 115.257 115.257 116.808 -1.551 RESID 12 (N): HA 4.351 4.351 4.401 -0.050 RESID 12 (N): C 175.617 175.617 177.343 -1.726 RESID 12 (N): CA 56.044 56.044 56.100 -0.056 RESID 12 (N): CB 39.643 39.643 38.685 0.958 RESID 12 (N): H 7.867 7.867 8.083 -0.216 RESID 13 (L): N 115.485 115.485 117.961 -2.476 RESID 13 (L): HA 4.381 4.381 4.447 -0.066 RESID 13 (L): C 177.603 177.603 178.150 -0.547 RESID 13 (L): CA 56.297 56.297 56.682 -0.385 RESID 13 (L): CB 42.221 42.221 42.512 -0.291 RESID 13 (L): H 7.405 7.405 7.483 -0.078 RESID 14 (L): N 121.588 121.588 120.772 0.816 RESID 14 (L): HA 4.229 4.229 4.064 0.165 RESID 14 (L): CA 56.314 56.314 57.908 -1.594 RESID 14 (L): CB 42.156 42.156 41.948 0.208 RESID 14 (L): H 8.152 8.152 7.792 0.360 RESID 15 (I): N 124.062 124.062 121.199 2.863 RESID 15 (I): HA 3.505 3.505 3.782 -0.277 RESID 15 (I): CA 65.938 65.938 67.104 -1.166 RESID 15 (I): CB 37.441 37.441 35.144 2.297 RESID 15 (I): H 8.053 8.053 7.841 0.212 RESID 16 (P): HA 4.110 4.110 4.335 -0.225 RESID 16 (P): C 177.481 177.481 178.965 -1.484 RESID 16 (P): CA 66.636 66.636 65.750 0.886 RESID 16 (P): CB 31.007 31.007 31.055 -0.048 RESID 17 (C): N 113.246 113.246 117.836 -4.590 RESID 17 (C): HA 3.931 3.931 3.976 -0.045 RESID 17 (C): C 177.471 177.471 176.850 0.621 RESID 17 (C): CA 64.467 64.467 63.895 0.573 RESID 17 (C): CB 26.898 26.898 26.416 0.482 RESID 17 (C): H 7.212 7.212 7.663 -0.451 RESID 18 (V): N 121.584 121.584 120.041 1.543 RESID 18 (V): HA 3.549 3.549 3.768 -0.219 RESID 18 (V): CA 66.975 66.975 65.490 1.485 RESID 18 (V): CB 31.769 31.769 31.398 0.371 RESID 18 (V): H 8.430 8.430 7.979 0.451 RESID 19 (L): N 121.697 121.697 122.082 -0.385 RESID 19 (L): HA 3.958 3.958 3.983 -0.025 RESID 19 (L): C 178.109 178.109 178.707 -0.598 RESID 19 (L): CA 58.271 58.271 58.305 -0.034 RESID 19 (L): CB 41.971 41.971 41.861 0.110 RESID 19 (L): H 8.236 8.236 7.488 0.748 RESID 20 (I): N 116.592 116.592 118.326 -1.734 RESID 20 (I): HA 3.617 3.617 3.596 0.021 RESID 20 (I): C 176.990 176.990 178.179 -1.189 RESID 20 (I): CA 65.162 65.162 65.735 -0.573 RESID 20 (I): CB 37.441 37.441 37.432 0.009 RESID 20 (I): H 8.316 8.316 8.536 -0.220 RESID 21 (S): N 115.835 115.835 115.635 0.200 RESID 21 (S): HA 4.054 4.054 4.138 -0.084 RESID 21 (S): C 176.114 176.114 176.646 -0.532 RESID 21 (S): CA 63.600 63.600 61.978 1.621 RESID 21 (S): H 7.764 7.764 8.068 -0.304 RESID 22 (A): N 122.587 122.587 124.171 -1.584 RESID 22 (A): HA 3.957 3.957 4.080 -0.123 RESID 22 (A): CA 56.071 56.071 55.049 1.022 RESID 22 (A): CB 18.245 18.245 18.207 0.038 RESID 22 (A): H 8.242 8.242 7.880 0.362 RESID 23 (L): HA 3.934 3.934 3.890 0.044 RESID 23 (L): CA 58.245 58.245 58.177 0.068 RESID 24 (A): N 119.601 119.601 121.723 -2.122 RESID 24 (A): HA 3.945 3.945 3.913 0.032 RESID 24 (A): C 178.759 178.759 179.711 -0.952 RESID 24 (A): CA 55.452 55.452 55.124 0.328 RESID 24 (A): CB 18.309 18.309 18.168 0.141 RESID 24 (A): H 8.324 8.324 8.134 0.190 RESID 25 (L): N 116.470 116.470 119.441 -2.971 RESID 25 (L): HA 3.955 3.955 4.234 -0.279 RESID 25 (L): C 178.370 178.370 178.696 -0.326 RESID 25 (L): CA 58.173 58.173 57.938 0.235 RESID 25 (L): CB 41.952 41.952 42.145 -0.193 RESID 25 (L): H 8.063 8.063 7.587 0.476 RESID 26 (L): N 112.846 112.846 119.367 -6.521 RESID 26 (L): HA 4.048 4.048 4.017 0.031 RESID 26 (L): C 178.264 178.264 179.080 -0.816 RESID 26 (L): CA 58.232 58.232 58.429 -0.197 RESID 26 (L): CB 42.116 42.116 41.749 0.367 RESID 26 (L): H 8.096 8.096 7.480 0.616 RESID 27 (V): N 114.825 114.825 118.854 -4.029 RESID 27 (V): HA 3.560 3.560 3.634 -0.074 RESID 27 (V): CA 66.180 66.180 66.101 0.079 RESID 27 (V): CB 31.662 31.662 31.421 0.241 RESID 27 (V): H 7.901 7.901 7.619 0.282 RESID 28 (F): N 116.056 116.056 118.437 -2.381 RESID 28 (F): HA 4.268 4.268 4.303 -0.035 RESID 28 (F): C 176.498 176.498 177.418 -0.920 RESID 28 (F): CA 60.731 60.731 61.164 -0.433 RESID 28 (F): CB 38.365 38.365 38.953 -0.588 RESID 28 (F): H 7.951 7.951 7.487 0.464 RESID 29 (L): N 116.753 116.753 118.221 -1.468 RESID 29 (L): HA 4.335 4.335 4.214 0.121 RESID 29 (L): C 176.971 176.971 176.462 0.509 RESID 29 (L): CA 55.598 55.598 56.724 -1.126 RESID 29 (L): CB 41.956 41.956 42.569 -0.613 RESID 29 (L): H 7.923 7.923 8.062 -0.139 RESID 30 (L): N 119.945 119.945 118.722 1.223 RESID 30 (L): HA 4.419 4.419 4.685 -0.266 RESID 30 (L): CA 54.251 54.251 51.626 2.626 RESID 30 (L): CB 41.985 41.985 43.668 -1.683 RESID 30 (L): H 7.463 7.463 7.400 0.063 RESID 31 (P): HA 4.483 4.483 4.385 0.098 RESID 31 (P): C 176.353 176.353 175.636 0.717 RESID 31 (P): CA 63.133 63.133 62.967 0.166 RESID 31 (P): CB 31.189 31.189 30.599 0.590 RESID 32 (A): N 123.652 123.652 129.656 -6.004 RESID 32 (A): HA 4.242 4.242 4.589 -0.347 RESID 32 (A): C 177.196 177.196 175.732 1.464 RESID 32 (A): CA 52.857 52.857 51.981 0.876 RESID 32 (A): CB 19.335 19.335 19.964 -0.629 RESID 32 (A): H 8.195 8.195 7.775 0.420 RESID 33 (D): N 118.001 118.001 120.060 -2.059 RESID 33 (D): HA 4.553 4.553 4.705 -0.152 RESID 33 (D): C 176.625 176.625 175.797 0.828 RESID 33 (D): CA 54.352 54.352 54.089 0.263 RESID 33 (D): CB 41.214 41.214 40.635 0.579 RESID 33 (D): H 8.239 8.239 8.376 -0.137 RESID 34 (S): N 115.720 115.720 114.203 1.517 RESID 34 (S): HA 4.293 4.293 4.559 -0.266 RESID 34 (S): C 175.478 175.478 175.412 0.066 RESID 34 (S): CA 60.288 60.288 59.536 0.752 RESID 34 (S): CB 63.500 63.500 64.415 -0.915 RESID 34 (S): H 8.172 8.172 7.994 0.178 RESID 35 (G): N 109.872 109.872 108.858 1.014 RESID 35 (G): C 175.245 175.245 175.290 -0.045 RESID 35 (G): CA 46.463 46.463 45.238 1.225 RESID 35 (G): H 8.473 8.473 7.837 0.636 RESID 36 (E): N 121.668 121.668 121.305 0.363 RESID 36 (E): HA 4.185 4.185 3.972 0.213 RESID 36 (E): CA 58.361 58.361 58.829 -0.468 RESID 36 (E): CB 29.664 29.664 29.439 0.225 RESID 36 (E): H 8.240 8.240 8.613 -0.373 RESID 37 (K): N 124.380 124.380 119.894 4.486 RESID 37 (K): HA 3.934 3.934 3.878 0.056 RESID 37 (K): CA 58.205 58.205 59.242 -1.037 RESID 37 (K): CB 31.843 31.843 31.675 0.168 RESID 37 (K): H 8.433 8.433 8.207 0.226 RESID 38 (I): N 116.747 116.747 117.683 -0.936 RESID 38 (I): HA 3.696 3.696 3.924 -0.228 RESID 38 (I): CA 64.800 64.800 63.302 1.498 RESID 38 (I): CB 37.774 37.774 37.685 0.088 RESID 38 (I): H 8.249 8.249 7.603 0.646 RESID 39 (S): N 115.805 115.805 116.973 -1.168 RESID 39 (S): HA 4.027 4.027 4.146 -0.119 RESID 39 (S): C 176.123 176.123 176.811 -0.688 RESID 39 (S): CA 63.514 63.514 62.295 1.219 RESID 39 (S): H 8.136 8.136 7.786 0.350 RESID 40 (L): N 121.327 121.327 120.180 1.147 RESID 40 (L): HA 3.966 3.966 4.188 -0.222 RESID 40 (L): C 178.392 178.392 178.827 -0.435 RESID 40 (L): CA 58.256 58.256 56.675 1.581 RESID 40 (L): CB 41.909 41.909 41.479 0.430 RESID 40 (L): H 8.228 8.228 8.458 -0.230 RESID 41 (G): N 107.044 107.044 108.926 -1.882 RESID 41 (G): CA 48.005 48.005 47.604 0.401 RESID 41 (G): H 8.482 8.482 8.099 0.383 RESID 42 (I): HA 3.661 3.661 4.110 -0.449 RESID 42 (I): CA 65.217 65.217 63.635 1.582 RESID 43 (T): N 117.322 117.322 118.363 -1.041 RESID 43 (T): HA 3.625 3.625 3.920 -0.295 RESID 43 (T): C 175.995 175.995 176.691 -0.696 RESID 43 (T): CA 68.666 68.666 67.938 0.728 RESID 43 (T): H 8.011 8.011 7.483 0.528 RESID 44 (V): N 123.833 123.833 120.708 3.125 RESID 44 (V): HA 3.569 3.569 3.770 -0.201 RESID 44 (V): C 178.191 178.191 176.983 1.208 RESID 44 (V): CA 67.248 67.248 65.338 1.909 RESID 44 (V): CB 31.576 31.576 31.879 -0.303 RESID 44 (V): H 8.278 8.278 8.117 0.161 RESID 45 (L): N 118.865 118.865 121.520 -2.655 RESID 45 (L): HA 4.048 4.048 4.060 -0.012 RESID 45 (L): C 180.075 180.075 178.242 1.833 RESID 45 (L): CA 58.717 58.717 58.085 0.632 RESID 45 (L): CB 41.974 41.974 41.849 0.125 RESID 45 (L): H 8.038 8.038 7.500 0.538 RESID 46 (L): N 120.099 120.099 118.079 2.020 RESID 46 (L): HA 3.982 3.982 3.998 -0.016 RESID 46 (L): C 178.433 178.433 178.640 -0.207 RESID 46 (L): CA 58.396 58.396 57.949 0.447 RESID 46 (L): CB 41.968 41.968 41.551 0.417 RESID 46 (L): H 8.887 8.887 8.282 0.605 RESID 47 (S): N 115.346 115.346 114.516 0.830 RESID 47 (S): HA 4.046 4.046 4.300 -0.254 RESID 47 (S): CA 63.653 63.653 61.397 2.256 RESID 47 (S): CB 63.274 63.274 63.029 0.245 RESID 47 (S): H 8.128 8.128 7.653 0.475 RESID 48 (L): HA 3.956 3.956 4.373 -0.417 RESID 48 (L): C 178.008 178.008 178.859 -0.851 RESID 48 (L): CA 58.397 58.397 57.499 0.898 RESID 48 (L): CB 41.888 41.888 40.987 0.901 RESID 49 (T): N 115.799 115.799 114.954 0.845 RESID 49 (T): HA 3.725 3.725 4.058 -0.333 RESID 49 (T): C 175.952 175.952 177.185 -1.233 RESID 49 (T): CA 68.782 68.782 66.525 2.257 RESID 49 (T): H 8.267 8.267 7.726 0.541 RESID 50 (V): N 118.667 118.667 120.702 -2.035 RESID 50 (V): HA 3.511 3.511 3.766 -0.255 RESID 50 (V): C 177.285 177.285 177.808 -0.523 RESID 50 (V): CA 67.360 67.360 66.649 0.711 RESID 50 (V): CB 31.662 31.662 31.854 -0.192 RESID 50 (V): H 8.178 8.178 7.621 0.557 RESID 51 (F): N 118.529 118.529 119.312 -0.783 RESID 51 (F): HA 4.150 4.150 4.208 -0.058 RESID 51 (F): C 177.051 177.051 177.576 -0.525 RESID 51 (F): CA 61.907 61.907 61.700 0.207 RESID 51 (F): H 8.255 8.255 7.943 0.312 RESID 52 (M): N 116.331 116.331 119.597 -3.266 RESID 52 (M): HA 4.128 4.128 3.694 0.434 RESID 52 (M): C 178.115 178.115 178.013 0.102 RESID 52 (M): CA 58.882 58.882 58.967 -0.085 RESID 52 (M): CB 31.930 31.930 32.382 -0.452 RESID 52 (M): H 8.408 8.408 8.715 -0.307 RESID 53 (L): N 119.984 119.984 119.963 0.021 RESID 53 (L): HA 3.975 3.975 3.970 0.005 RESID 53 (L): C 178.244 178.244 179.168 -0.924 RESID 53 (L): CA 58.144 58.144 58.239 -0.094 RESID 53 (L): CB 42.116 42.116 41.416 0.700 RESID 53 (L): H 8.099 8.099 7.607 0.492 RESID 54 (L): N 118.145 118.145 119.624 -1.479 RESID 54 (L): HA 3.978 3.978 3.941 0.037 RESID 54 (L): C 178.026 178.026 178.793 -0.767 RESID 54 (L): CA 58.259 58.259 58.481 -0.222 RESID 54 (L): CB 42.116 42.116 41.727 0.389 RESID 54 (L): H 8.040 8.040 7.504 0.536 RESID 55 (V): N 117.236 117.236 114.813 2.423 RESID 55 (V): HA 3.422 3.422 3.748 -0.326 RESID 55 (V): C 177.370 177.370 177.402 -0.032 RESID 55 (V): CA 66.793 66.793 64.730 2.063 RESID 55 (V): CB 31.930 31.930 29.976 1.954 RESID 55 (V): H 8.061 8.061 7.444 0.617 RESID 56 (A): N 119.488 119.488 121.723 -2.235 RESID 56 (A): HA 3.953 3.953 4.119 -0.166 RESID 56 (A): C 178.769 178.769 178.638 0.131 RESID 56 (A): CA 54.712 54.712 54.119 0.593 RESID 56 (A): CB 18.659 18.659 18.574 0.085 RESID 56 (A): H 7.961 7.961 7.734 0.227 RESID 57 (E): N 113.390 113.390 119.805 -6.415 RESID 57 (E): HA 4.263 4.263 4.093 0.170 RESID 57 (E): C 177.300 177.300 178.451 -1.151 RESID 57 (E): CA 57.203 57.203 58.662 -1.459 RESID 57 (E): CB 29.578 29.578 29.529 0.049 RESID 57 (E): H 7.618 7.618 7.733 -0.115 RESID 58 (I): N 113.877 113.877 113.072 0.805 RESID 58 (I): HA 4.176 4.176 4.012 0.164 RESID 58 (I): C 175.556 175.556 176.643 -1.087 RESID 58 (I): CA 61.911 61.911 62.868 -0.957 RESID 58 (I): CB 38.515 38.515 38.659 -0.144 RESID 58 (I): H 7.676 7.676 7.504 0.172 RESID 59 (M): N 120.029 120.029 119.363 0.666 RESID 59 (M): HA 4.567 4.567 4.903 -0.336 RESID 59 (M): CA 54.317 54.317 52.227 2.090 RESID 59 (M): CB 33.005 33.005 34.282 -1.277 RESID 59 (M): H 7.640 7.640 7.540 0.100 RESID 60 (P): HA 4.465 4.465 4.680 -0.215 RESID 60 (P): C 176.874 176.874 176.866 0.008 RESID 60 (P): CA 63.525 63.525 62.477 1.048 RESID 60 (P): CB 31.232 31.232 32.522 -1.290 RESID 61 (S): N 115.199 115.199 118.133 -2.934 RESID 61 (S): HA 4.476 4.476 4.690 -0.214 RESID 61 (S): C 174.979 174.979 174.106 0.873 RESID 61 (S): CA 58.527 58.527 57.144 1.383 RESID 61 (S): CB 63.554 63.554 62.568 0.986 RESID 61 (S): H 8.313 8.313 8.507 -0.194 RESID 62 (T): N 114.342 114.342 116.467 -2.125 RESID 62 (T): HA 4.407 4.407 4.485 -0.078 RESID 62 (T): C 174.765 174.765 175.430 -0.665 RESID 62 (T): CA 61.995 61.995 62.740 -0.745 RESID 62 (T): H 8.023 8.023 8.132 -0.109 RESID 63 (S): N 116.548 116.548 116.586 -0.038 RESID 63 (S): HA 4.404 4.404 4.514 -0.110 RESID 63 (S): C 174.351 174.351 173.322 1.029 RESID 63 (S): CA 58.748 58.748 57.909 0.839 RESID 63 (S): CB 63.992 63.992 63.413 0.579 RESID 63 (S): H 8.190 8.190 7.888 0.302 RESID 64 (D): N 121.604 121.604 120.340 1.264 RESID 64 (D): HA 4.504 4.504 4.419 0.085 RESID 64 (D): C 176.016 176.016 175.789 0.227 RESID 64 (D): CA 54.587 54.587 54.885 -0.298 RESID 64 (D): CB 41.293 41.293 40.197 1.095 RESID 64 (D): H 8.166 8.166 8.367 -0.201 RESID 65 (S): N 114.720 114.720 117.174 -2.454 RESID 65 (S): HA 4.429 4.429 4.434 -0.005 RESID 65 (S): C 174.398 174.398 175.012 -0.614 RESID 65 (S): CA 58.612 58.612 59.882 -1.270 RESID 65 (S): CB 63.992 63.992 64.139 -0.148 RESID 65 (S): H 8.022 8.022 8.703 -0.681 RESID 66 (S): N 117.939 117.939 114.550 3.389 RESID 66 (S): HA 4.684 4.684 4.735 -0.051 RESID 66 (S): CA 57.401 57.401 57.493 -0.092 RESID 66 (S): CB 64.027 64.027 63.831 0.195 RESID 66 (S): H 8.149 8.149 8.194 -0.045 RESID 67 (P): HA 4.373 4.373 4.728 -0.355 RESID 67 (P): C 177.094 177.094 176.171 0.923 RESID 67 (P): CA 63.920 63.920 63.243 0.677 RESID 67 (P): CB 31.275 31.275 31.862 -0.587 RESID 68 (S): N 115.315 115.315 119.251 -3.936 RESID 68 (S): HA 4.437 4.437 4.531 -0.094 RESID 68 (S): C 175.206 175.206 175.715 -0.509 RESID 68 (S): CA 58.830 58.830 59.002 -0.172 RESID 68 (S): CB 63.768 63.768 64.571 -0.803 RESID 68 (S): H 8.083 8.083 8.165 -0.082 RESID 69 (I): N 122.021 122.021 123.980 -1.959 RESID 69 (I): HA 3.947 3.947 4.108 -0.161 RESID 69 (I): C 177.493 177.493 176.655 0.838 RESID 69 (I): CA 64.525 64.525 62.898 1.627 RESID 69 (I): CB 37.602 37.602 38.235 -0.633 RESID 69 (I): H 8.452 8.452 8.715 -0.263 RESID 70 (A): N 122.217 122.217 124.188 -1.971 RESID 70 (A): HA 3.964 3.964 3.950 0.014 RESID 70 (A): C 179.564 179.564 179.255 0.309 RESID 70 (A): CA 55.603 55.603 55.614 -0.011 RESID 70 (A): CB 18.255 18.255 17.785 0.470 RESID 70 (A): H 8.286 8.286 8.562 -0.276 RESID 71 (Q): N 116.578 116.578 117.607 -1.029 RESID 71 (Q): HA 3.954 3.954 4.055 -0.101 RESID 71 (Q): CA 59.229 59.229 59.272 -0.043 RESID 71 (Q): CB 28.648 28.648 28.290 0.358 RESID 71 (Q): H 7.934 7.934 8.598 -0.664 RESID 72 (Y): N 120.219 120.219 119.728 0.491 RESID 72 (Y): HA 4.191 4.191 4.321 -0.130 RESID 72 (Y): C 179.414 179.414 178.389 1.025 RESID 72 (Y): CA 61.653 61.653 60.598 1.055 RESID 72 (Y): CB 38.376 38.376 38.411 -0.035 RESID 72 (Y): H 8.240 8.240 7.443 0.797 RESID 73 (F): N 118.274 118.274 119.574 -1.300 RESID 73 (F): HA 4.168 4.168 4.287 -0.119 RESID 73 (F): C 177.647 177.647 177.303 0.344 RESID 73 (F): CA 61.315 61.315 61.112 0.203 RESID 73 (F): CB 38.365 38.365 39.318 -0.953 RESID 73 (F): H 8.366 8.366 8.852 -0.486 RESID 74 (A): N 121.474 121.474 121.767 -0.293 RESID 74 (A): HA 3.861 3.861 4.070 -0.209 RESID 74 (A): C 179.197 179.197 179.400 -0.203 RESID 74 (A): CA 55.902 55.902 55.536 0.366 RESID 74 (A): CB 18.689 18.689 18.156 0.533 RESID 74 (A): H 8.576 8.576 8.537 0.039 RESID 75 (S): N 111.824 111.824 114.336 -2.512 RESID 75 (S): HA 4.009 4.009 4.061 -0.052 RESID 75 (S): CA 63.448 63.448 61.572 1.875 RESID 75 (S): H 8.232 8.232 7.919 0.313 RESID 76 (T): N 115.733 115.733 118.710 -2.977 RESID 76 (T): HA 3.444 3.444 4.078 -0.634 RESID 76 (T): C 176.476 176.476 176.133 0.343 RESID 76 (T): CA 67.971 67.971 65.924 2.047 RESID 76 (T): H 8.184 8.184 7.467 0.717 RESID 77 (M): N 119.747 119.747 120.782 -1.035 RESID 77 (M): HA 4.054 4.054 4.066 -0.012 RESID 77 (M): CA 59.326 59.326 58.901 0.424 RESID 77 (M): CB 31.995 31.995 32.262 -0.267 RESID 77 (M): H 8.169 8.169 7.559 0.610 RESID 78 (I): N 119.328 119.328 120.075 -0.747 RESID 78 (I): HA 3.478 3.478 3.608 -0.130 RESID 78 (I): CA 65.845 65.845 65.213 0.631 RESID 78 (I): CB 37.387 37.387 37.621 -0.234 RESID 78 (I): H 8.203 8.203 7.411 0.792 RESID 79 (I): N 119.686 119.686 119.705 -0.019 RESID 79 (I): HA 3.686 3.686 3.572 0.114 RESID 79 (I): C 178.115 178.115 177.668 0.447 RESID 79 (I): CA 66.007 66.007 64.775 1.232 RESID 79 (I): CB 37.386 37.386 37.952 -0.566 RESID 79 (I): H 8.162 8.162 7.242 0.920 RESID 80 (V): N 118.126 118.126 119.071 -0.945 RESID 80 (V): HA 3.675 3.675 3.339 0.336 RESID 80 (V): CA 67.149 67.149 65.341 1.808 RESID 80 (V): CB 31.511 31.511 30.538 0.973 RESID 80 (V): H 8.425 8.425 7.899 0.526 RESID 81 (G): N 107.212 107.212 108.253 -1.041 RESID 81 (G): C 174.948 174.948 176.194 -1.246 RESID 81 (G): CA 48.004 48.004 47.310 0.694 RESID 81 (G): H 8.672 8.672 7.996 0.676 RESID 82 (L): N 120.130 120.130 120.419 -0.289 RESID 82 (L): HA 4.027 4.027 3.977 0.050 RESID 82 (L): C 178.413 178.413 178.961 -0.548 RESID 82 (L): CA 58.221 58.221 57.666 0.555 RESID 82 (L): CB 42.275 42.275 41.402 0.873 RESID 82 (L): H 8.692 8.692 7.575 1.117 RESID 83 (S): N 115.749 115.749 115.579 0.170 RESID 83 (S): HA 4.034 4.034 3.998 0.036 RESID 83 (S): CA 63.693 63.693 62.123 1.570 RESID 83 (S): H 8.132 8.132 7.476 0.656 RESID 84 (V): N 121.493 121.493 117.179 4.314 RESID 84 (V): HA 3.558 3.558 4.010 -0.452 RESID 84 (V): CA 67.677 67.677 64.917 2.760 RESID 84 (V): H 8.689 8.689 7.379 1.310 RESID 85 (V): N 116.720 116.720 121.189 -4.469 RESID 85 (V): HA 3.441 3.441 3.775 -0.334 RESID 85 (V): C 177.476 177.476 177.996 -0.520 RESID 85 (V): CA 67.544 67.544 66.631 0.913 RESID 85 (V): CB 31.383 31.383 31.113 0.269 RESID 85 (V): H 8.454 8.454 7.294 1.160 RESID 86 (V): N 118.694 118.694 116.337 2.357 RESID 86 (V): HA 3.358 3.358 3.920 -0.562 RESID 86 (V): C 177.915 177.915 177.545 0.370 RESID 86 (V): CA 67.618 67.618 65.478 2.140 RESID 86 (V): CB 31.823 31.823 30.196 1.627 RESID 86 (V): H 7.899 7.899 8.547 -0.648 RESID 87 (T): N 115.939 115.939 114.680 1.259 RESID 87 (T): HA 3.614 3.614 4.127 -0.513 RESID 87 (T): C 175.144 175.144 176.750 -1.606 RESID 87 (T): CA 68.841 68.841 65.061 3.780 RESID 87 (T): H 7.771 7.771 7.465 0.306 RESID 88 (V): N 119.727 119.727 118.726 1.001 RESID 88 (V): HA 3.510 3.510 3.696 -0.186 RESID 88 (V): C 177.125 177.125 177.373 -0.248 RESID 88 (V): CA 67.571 67.571 65.850 1.721 RESID 88 (V): CB 31.587 31.587 30.975 0.612 RESID 88 (V): H 8.106 8.106 7.756 0.350 RESID 89 (I): N 119.106 119.106 120.738 -1.632 RESID 89 (I): HA 3.971 3.971 3.830 0.141 RESID 89 (I): C 177.874 177.874 178.498 -0.624 RESID 89 (I): CA 64.454 64.454 63.659 0.795 RESID 89 (I): CB 37.881 37.881 36.578 1.303 RESID 89 (I): H 8.406 8.406 7.391 1.015 RESID 90 (V): N 118.919 118.919 119.129 -0.210 RESID 90 (V): HA 3.825 3.825 3.688 0.137 RESID 90 (V): CA 64.469 64.469 65.927 -1.458 RESID 90 (V): H 8.144 8.144 7.537 0.607 RESID 91 (L): N 120.214 120.214 120.538 -0.324 RESID 91 (L): HA 4.276 4.276 4.063 0.213 RESID 91 (L): CA 56.450 56.450 58.086 -1.636 RESID 91 (L): CB 42.156 42.156 41.101 1.055 RESID 91 (L): H 8.103 8.103 8.204 -0.101 RESID 92 (Q): HA 4.218 4.218 4.168 0.050 RESID 92 (Q): C 175.901 175.901 177.782 -1.881 RESID 92 (Q): CA 57.581 57.581 58.266 -0.685 RESID 92 (Q): CB 29.610 29.610 28.744 0.866 RESID 93 (Y): N 119.718 119.718 118.135 1.583 RESID 93 (Y): HA 4.349 4.349 4.230 0.119 RESID 93 (Y): C 176.629 176.629 176.984 -0.355 RESID 93 (Y): CA 59.972 59.972 61.094 -1.123 RESID 93 (Y): CB 39.004 39.004 39.138 -0.134 RESID 93 (Y): H 8.100 8.100 7.460 0.640 RESID 94 (H): N 122.371 122.371 117.519 4.852 RESID 94 (H): HA 4.572 4.572 4.647 -0.075 RESID 94 (H): CA 56.222 56.222 55.338 0.884 RESID 94 (H): CB 29.778 29.778 29.506 0.272 RESID 94 (H): H 8.060 8.060 7.779 0.281 RESID 95 (H): N 121.349 121.349 125.889 -4.540 RESID 95 (H): HA 4.550 4.550 4.701 -0.151 RESID 95 (H): CA 56.096 56.096 56.080 0.016 RESID 95 (H): CB 29.769 29.769 30.242 -0.473 RESID 95 (H): H 8.232 8.232 8.475 -0.243 RESID 96 (H): HA 4.558 4.558 4.710 -0.152 RESID 96 (H): C 173.576 173.576 172.853 0.723 RESID 96 (H): CA 55.461 55.461 55.522 -0.061 RESID 96 (H): CB 29.778 29.778 32.332 -2.554 RESID 97 (D): N 123.696 123.696 125.265 -1.569 RESID 97 (D): HA 4.826 4.826 4.942 -0.116 RESID 97 (D): CA 52.867 52.867 51.922 0.945 RESID 97 (D): CB 41.132 41.132 41.648 -0.516 RESID 97 (D): H 8.285 8.285 8.596 -0.311 RESID 98 (P): HA 4.370 4.370 4.515 -0.145 RESID 98 (P): C 176.796 176.796 176.077 0.719 RESID 98 (P): CA 64.012 64.012 62.593 1.419 RESID 98 (P): CB 31.823 31.823 33.270 -1.447 RESID 99 (D): N 119.137 119.137 121.321 -2.184 RESID 99 (D): HA 4.601 4.601 4.667 -0.066 RESID 99 (D): C 176.763 176.763 176.145 0.618 RESID 99 (D): CA 54.341 54.341 54.117 0.224 RESID 99 (D): CB 41.050 41.050 41.048 0.002 RESID 99 (D): H 8.259 8.259 8.481 -0.222 RESID 100 (G): N 108.744 108.744 107.198 1.546 RESID 100 (G): C 175.056 175.056 174.095 0.961 RESID 100 (G): CA 45.867 45.867 44.782 1.085 RESID 100 (G): H 8.155 8.155 7.992 0.163 RESID 101 (G): N 108.800 108.800 110.817 -2.017 RESID 101 (G): C 174.526 174.526 174.032 0.494 RESID 101 (G): CA 45.784 45.784 44.815 0.969 RESID 101 (G): H 8.317 8.317 8.116 0.201 RESID 102 (E): N 120.334 120.334 120.319 0.015 RESID 102 (E): HA 4.295 4.295 4.378 -0.083 RESID 102 (E): C 177.160 177.160 176.249 0.911 RESID 102 (E): CA 56.936 56.936 56.028 0.908 RESID 102 (E): CB 30.003 30.003 30.234 -0.231 RESID 102 (E): H 8.355 8.355 8.291 0.064 RESID 103 (G): N 109.395 109.395 106.570 2.825 RESID 103 (G): C 174.905 174.905 173.444 1.461 RESID 103 (G): CA 45.673 45.673 44.296 1.377 RESID 103 (G): H 8.446 8.446 8.518 -0.072 RESID 104 (G): N 108.542 108.542 106.008 2.534 RESID 104 (G): C 174.905 174.905 172.500 2.405 RESID 104 (G): CA 45.641 45.641 45.576 0.065 RESID 104 (G): H 8.235 8.235 7.952 0.283 RESID 105 (G): N 108.542 108.542 108.811 -0.269 RESID 105 (G): C 174.526 174.526 173.139 1.387 RESID 105 (G): CA 45.653 45.653 45.268 0.385 RESID 105 (G): H 8.235 8.235 8.146 0.089 RESID 106 (E): N 120.310 120.310 120.713 -0.403 RESID 106 (E): HA 4.251 4.251 4.636 -0.385 RESID 106 (E): C 177.363 177.363 177.200 0.163 RESID 106 (E): CA 57.441 57.441 55.395 2.046 RESID 106 (E): CB 29.610 29.610 32.135 -2.525 RESID 106 (E): H 8.380 8.380 8.500 -0.120 RESID 107 (G): N 108.339 108.339 111.420 -3.081 RESID 107 (G): C 175.755 175.755 175.772 -0.017 RESID 107 (G): CA 46.427 46.427 46.600 -0.173 RESID 107 (G): H 8.317 8.317 8.913 -0.596 RESID 108 (I): N 120.595 120.595 121.717 -1.122 RESID 108 (I): HA 3.949 3.949 3.665 0.284 RESID 108 (I): C 176.816 176.816 177.619 -0.803 RESID 108 (I): CA 65.522 65.522 64.541 0.981 RESID 108 (I): CB 37.484 37.484 37.428 0.056 RESID 108 (I): H 8.099 8.099 7.834 0.265 RESID 109 (D): N 121.592 121.592 118.823 2.769 RESID 109 (D): HA 4.317 4.317 4.195 0.122 RESID 109 (D): C 176.972 176.972 178.722 -1.750 RESID 109 (D): CA 57.157 57.157 57.586 -0.429 RESID 109 (D): CB 39.868 39.868 39.909 -0.041 RESID 109 (D): H 8.234 8.234 8.089 0.145 RESID 110 (R): N 118.062 118.062 120.333 -2.271 RESID 110 (R): HA 4.014 4.014 4.070 -0.056 RESID 110 (R): C 176.625 176.625 178.748 -2.123 RESID 110 (R): CA 59.739 59.739 58.902 0.837 RESID 110 (R): CB 30.115 30.115 30.256 -0.141 RESID 110 (R): H 7.788 7.788 7.424 0.364 RESID 111 (L): N 120.157 120.157 120.563 -0.406 RESID 111 (L): HA 3.941 3.941 4.072 -0.131 RESID 111 (L): CA 58.442 58.442 57.557 0.885 RESID 111 (L): CB 41.974 41.974 42.112 -0.138 RESID 111 (L): H 7.966 7.966 7.708 0.258 RESID 112 (C): N 116.886 116.886 118.629 -1.743 RESID 112 (C): HA 4.047 4.047 4.012 0.035 RESID 112 (C): C 177.817 177.817 177.254 0.563 RESID 112 (C): CA 64.614 64.614 63.900 0.714 RESID 112 (C): CB 27.053 27.053 26.631 0.422 RESID 112 (C): H 8.405 8.405 7.454 0.951 RESID 113 (L): N 119.564 119.564 120.299 -0.735 RESID 113 (L): HA 4.059 4.059 3.898 0.161 RESID 113 (L): C 179.889 179.889 179.412 0.477 RESID 113 (L): CA 58.510 58.510 58.147 0.363 RESID 113 (L): CB 41.909 41.909 41.396 0.513 RESID 113 (L): H 8.165 8.165 8.169 -0.004 RESID 114 (M): N 120.780 120.780 117.222 3.558 RESID 114 (M): HA 4.058 4.058 4.081 -0.023 RESID 114 (M): C 178.998 178.998 178.491 0.507 RESID 114 (M): CA 59.512 59.512 58.226 1.286 RESID 114 (M): CB 31.952 31.952 31.701 0.251 RESID 114 (M): H 8.487 8.487 7.769 0.718 RESID 115 (A): N 121.292 121.292 122.473 -1.181 RESID 115 (A): HA 3.991 3.991 4.187 -0.196 RESID 115 (A): C 177.967 177.967 179.671 -1.704 RESID 115 (A): CA 55.595 55.595 55.013 0.582 RESID 115 (A): CB 18.239 18.239 18.067 0.172 RESID 115 (A): H 8.650 8.650 7.792 0.858 RESID 116 (F): N 116.448 116.448 118.950 -2.502 RESID 116 (F): HA 4.160 4.160 4.240 -0.080 RESID 116 (F): C 178.156 178.156 177.138 1.018 RESID 116 (F): CA 61.427 61.427 58.442 2.985 RESID 116 (F): CB 38.386 38.386 39.160 -0.774 RESID 116 (F): H 8.643 8.643 7.961 0.682 RESID 117 (S): N 117.735 117.735 116.495 1.240 RESID 117 (S): HA 4.106 4.106 3.854 0.252 RESID 117 (S): C 176.592 176.592 176.505 0.087 RESID 117 (S): CA 63.216 63.216 62.018 1.198 RESID 117 (S): H 7.820 7.820 8.282 -0.462 RESID 118 (V): N 123.351 123.351 121.313 2.038 RESID 118 (V): HA 3.589 3.589 3.699 -0.110 RESID 118 (V): C 178.998 178.998 176.937 2.061 RESID 118 (V): CA 67.572 67.572 65.515 2.057 RESID 118 (V): CB 31.791 31.791 31.829 -0.038 RESID 118 (V): H 8.564 8.564 7.484 1.080 RESID 119 (F): N 121.439 121.439 119.674 1.765 RESID 119 (F): HA 4.031 4.031 4.076 -0.045 RESID 119 (F): CA 61.672 61.672 62.417 -0.745 RESID 119 (F): CB 38.397 38.397 38.792 -0.396 RESID 119 (F): H 8.683 8.683 7.798 0.885 RESID 120 (T): HA 3.727 3.727 3.887 -0.160 RESID 120 (T): C 176.743 176.743 176.319 0.424 RESID 120 (T): CA 68.301 68.301 67.127 1.174 RESID 121 (I): N 118.724 118.724 122.702 -3.978 RESID 121 (I): HA 3.587 3.587 3.665 -0.078 RESID 121 (I): C 176.625 176.625 177.986 -1.361 RESID 121 (I): CA 65.501 65.501 65.512 -0.011 RESID 121 (I): CB 37.452 37.452 37.765 -0.313 RESID 121 (I): H 8.021 8.021 7.311 0.710 RESID 122 (I): N 119.435 119.435 119.015 0.420 RESID 122 (I): HA 3.620 3.620 3.797 -0.177 RESID 122 (I): C 177.540 177.540 178.147 -0.607 RESID 122 (I): CA 65.522 65.522 62.926 2.596 RESID 122 (I): CB 37.441 37.441 36.285 1.155 RESID 122 (I): H 7.894 7.894 8.556 -0.662 RESID 123 (C): N 116.809 116.809 120.251 -3.442 RESID 123 (C): HA 3.885 3.885 3.989 -0.104 RESID 123 (C): C 177.425 177.425 176.710 0.715 RESID 123 (C): CA 64.121 64.121 62.728 1.393 RESID 123 (C): CB 26.940 26.940 26.397 0.543 RESID 123 (C): H 8.206 8.206 7.955 0.251 RESID 124 (T): N 115.712 115.712 116.190 -0.478 RESID 124 (T): HA 3.710 3.710 3.973 -0.263 RESID 124 (T): CA 68.236 68.236 66.187 2.049 RESID 124 (T): H 7.901 7.901 7.973 -0.072 RESID 125 (I): N 118.755 118.755 119.602 -0.847 RESID 125 (I): HA 3.717 3.717 3.916 -0.199 RESID 125 (I): CA 65.759 65.759 64.010 1.749 RESID 125 (I): CB 37.623 37.623 37.628 -0.005 RESID 125 (I): H 7.939 7.939 7.419 0.520 RESID 126 (G): N 105.948 105.948 108.892 -2.944 RESID 126 (G): C 175.794 175.794 176.002 -0.208 RESID 126 (G): CA 46.427 46.427 47.167 -0.740 RESID 126 (G): H 8.383 8.383 7.975 0.408 RESID 127 (I): N 120.859 120.859 117.144 3.715 RESID 127 (I): HA 3.959 3.959 3.933 0.026 RESID 127 (I): C 177.090 177.090 176.898 0.192 RESID 127 (I): CA 63.120 63.120 63.170 -0.050 RESID 127 (I): CB 37.742 37.742 38.034 -0.292 RESID 127 (I): H 8.095 8.095 7.592 0.503 RESID 128 (L): N 122.601 122.601 122.215 0.386 RESID 128 (L): HA 4.118 4.118 4.004 0.114 RESID 128 (L): C 178.269 178.269 179.580 -1.311 RESID 128 (L): CA 57.521 57.521 58.003 -0.482 RESID 128 (L): CB 42.130 42.130 41.151 0.979 RESID 128 (L): H 8.373 8.373 7.367 1.006 RESID 129 (M): N 116.856 116.856 117.119 -0.263 RESID 129 (M): HA 4.117 4.117 4.181 -0.064 RESID 129 (M): C 176.393 176.393 178.065 -1.672 RESID 129 (M): CA 57.183 57.183 57.450 -0.267 RESID 129 (M): H 7.992 7.992 7.765 0.227 RESID 130 (S): N 112.314 112.314 114.688 -2.374 RESID 130 (S): HA 4.407 4.407 4.274 0.133 RESID 130 (S): C 173.598 173.598 174.294 -0.696 RESID 130 (S): CA 59.453 59.453 59.667 -0.214 RESID 130 (S): CB 63.992 63.992 63.639 0.353 RESID 130 (S): H 7.511 7.511 7.925 -0.414 RESID 131 (A): N 124.666 124.666 122.428 2.238 RESID 131 (A): HA 4.471 4.471 4.134 0.337 RESID 131 (A): CA 51.231 51.231 52.159 -0.928 RESID 131 (A): CB 18.419 18.419 17.238 1.181 RESID 131 (A): H 7.704 7.704 7.545 0.159 RESID 132 (P): HA 4.401 4.401 4.409 -0.008 RESID 132 (P): C 176.530 176.530 176.470 0.060 RESID 132 (P): CA 64.164 64.164 63.544 0.620 RESID 132 (P): CB 31.192 31.192 32.099 -0.907 RESID 133 (N): N 114.774 114.774 116.719 -1.945 RESID 133 (N): HA 4.534 4.534 4.735 -0.201 RESID 133 (N): C 175.456 175.456 175.606 -0.150 RESID 133 (N): CA 54.058 54.058 54.286 -0.228 RESID 133 (N): CB 38.435 38.435 38.773 -0.338 RESID 133 (N): H 8.180 8.180 8.066 0.114 RESID 134 (F): N 118.679 118.679 123.011 -4.332 RESID 134 (F): HA 4.538 4.538 4.488 0.050 RESID 134 (F): C 175.080 175.080 176.369 -1.289 RESID 134 (F): CA 58.653 58.653 59.215 -0.562 RESID 134 (F): CB 39.594 39.594 39.389 0.205 RESID 134 (F): H 7.953 7.953 8.714 -0.761 RESID 135 (V): N 115.300 115.300 114.579 0.721 RESID 135 (V): HA 4.063 4.063 4.499 -0.436 RESID 135 (V): C 174.837 174.837 174.458 0.379 RESID 135 (V): CA 62.330 62.330 60.980 1.350 RESID 135 (V): CB 32.947 32.947 34.480 -1.534 RESID 135 (V): H 7.556 7.556 7.630 -0.074 RESID 136 (E): N 121.084 121.084 118.476 2.608 RESID 136 (E): HA 4.281 4.281 4.494 -0.213 RESID 136 (E): C 174.971 174.971 175.836 -0.865 RESID 136 (E): CA 56.302 56.302 56.043 0.259 RESID 136 (E): CB 29.836 29.836 29.980 -0.144 RESID 136 (E): H 7.851 7.851 8.410 -0.559 N HA C CA CB H RESID 6 (E): -1.852 -0.262 -1.210 0.422 0.426 -0.611 RESID 7 (L): -1.855 -0.061 -0.717 0.025 -0.109 -0.006 RESID 8 (Y): 0.188 -0.084 0.026 -0.637 0.130 -0.176 RESID 9 (Y): -1.377 0.077 -0.009 -0.254 0.071 -0.598 RESID 10 (G): -0.066 ----- -0.742 0.245 ----- 0.272 RESID 11 (L): -1.818 0.094 -0.656 0.111 0.117 1.034 RESID 12 (N): -1.551 -0.050 -1.726 -0.056 0.958 -0.216 RESID 13 (L): -2.476 -0.066 -0.547 -0.385 -0.291 -0.078 RESID 14 (L): 0.816 0.165 ----- -1.594 0.208 0.360 RESID 15 (I): 2.863 -0.277 ----- -1.166 2.297 0.212 RESID 16 (P): ----- -0.225 -1.484 0.886 -0.048 ----- RESID 17 (C): -4.590 -0.045 0.621 0.573 0.482 -0.451 RESID 18 (V): 1.543 -0.219 ----- 1.485 0.371 0.451 RESID 19 (L): -0.385 -0.025 -0.598 -0.034 0.110 0.748 RESID 20 (I): -1.734 0.021 -1.189 -0.573 0.009 -0.220 RESID 21 (S): 0.200 -0.084 -0.532 1.621 ----- -0.304 RESID 22 (A): -1.584 -0.123 ----- 1.022 0.038 0.362 RESID 23 (L): ----- 0.044 ----- 0.068 ----- ----- RESID 24 (A): -2.122 0.032 -0.952 0.328 0.141 0.190 RESID 25 (L): -2.971 -0.279 -0.326 0.235 -0.193 0.476 RESID 26 (L): -6.521 0.031 -0.816 -0.197 0.367 0.616 RESID 27 (V): -4.029 -0.074 ----- 0.079 0.241 0.282 RESID 28 (F): -2.381 -0.035 -0.920 -0.433 -0.588 0.464 RESID 29 (L): -1.468 0.121 0.509 -1.126 -0.613 -0.139 RESID 30 (L): 1.223 -0.266 ----- 2.626 -1.683 0.063 RESID 31 (P): ----- 0.098 0.717 0.166 0.590 ----- RESID 32 (A): -6.004 -0.347 1.464 0.876 -0.629 0.420 RESID 33 (D): -2.059 -0.152 0.828 0.263 0.579 -0.137 RESID 34 (S): 1.517 -0.266 0.066 0.752 -0.915 0.178 RESID 35 (G): 1.014 ----- -0.045 1.225 ----- 0.636 RESID 36 (E): 0.363 0.213 ----- -0.468 0.225 -0.373 RESID 37 (K): 4.486 0.056 ----- -1.037 0.168 0.226 RESID 38 (I): -0.936 -0.228 ----- 1.498 0.088 0.646 RESID 39 (S): -1.168 -0.119 -0.688 1.219 ----- 0.350 RESID 40 (L): 1.147 -0.222 -0.435 1.581 0.430 -0.230 RESID 41 (G): -1.882 ----- ----- 0.401 ----- 0.383 RESID 42 (I): ----- -0.449 ----- 1.582 ----- ----- RESID 43 (T): -1.041 -0.295 -0.696 0.728 ----- 0.528 RESID 44 (V): 3.125 -0.201 1.208 1.909 -0.303 0.161 RESID 45 (L): -2.655 -0.012 1.833 0.632 0.125 0.538 RESID 46 (L): 2.020 -0.016 -0.207 0.447 0.417 0.605 RESID 47 (S): 0.830 -0.254 ----- 2.256 0.245 0.475 RESID 48 (L): ----- -0.417 -0.851 0.898 0.901 ----- RESID 49 (T): 0.845 -0.333 -1.233 2.257 ----- 0.541 RESID 50 (V): -2.035 -0.255 -0.523 0.711 -0.192 0.557 RESID 51 (F): -0.783 -0.058 -0.525 0.207 ----- 0.312 RESID 52 (M): -3.266 0.434 0.102 -0.085 -0.452 -0.307 RESID 53 (L): 0.021 0.005 -0.924 -0.094 0.700 0.492 RESID 54 (L): -1.479 0.037 -0.767 -0.222 0.389 0.536 RESID 55 (V): 2.423 -0.326 -0.032 2.063 1.954 0.617 RESID 56 (A): -2.235 -0.166 0.131 0.593 0.085 0.227 RESID 57 (E): -6.415 0.170 -1.151 -1.459 0.049 -0.115 RESID 58 (I): 0.805 0.164 -1.087 -0.957 -0.144 0.172 RESID 59 (M): 0.666 -0.336 ----- 2.090 -1.277 0.100 RESID 60 (P): ----- -0.215 0.008 1.048 -1.290 ----- RESID 61 (S): -2.934 -0.214 0.873 1.383 0.986 -0.194 RESID 62 (T): -2.125 -0.078 -0.665 -0.745 ----- -0.109 RESID 63 (S): -0.038 -0.110 1.029 0.839 0.579 0.302 RESID 64 (D): 1.264 0.085 0.227 -0.298 1.095 -0.201 RESID 65 (S): -2.454 -0.005 -0.614 -1.270 -0.148 -0.681 RESID 66 (S): 3.389 -0.051 ----- -0.092 0.195 -0.045 RESID 67 (P): ----- -0.355 0.923 0.677 -0.587 ----- RESID 68 (S): -3.936 -0.094 -0.509 -0.172 -0.803 -0.082 RESID 69 (I): -1.959 -0.161 0.838 1.627 -0.633 -0.263 RESID 70 (A): -1.971 0.014 0.309 -0.011 0.470 -0.276 RESID 71 (Q): -1.029 -0.101 ----- -0.043 0.358 -0.664 RESID 72 (Y): 0.491 -0.130 1.025 1.055 -0.035 0.797 RESID 73 (F): -1.300 -0.119 0.344 0.203 -0.953 -0.486 RESID 74 (A): -0.293 -0.209 -0.203 0.366 0.533 0.039 RESID 75 (S): -2.512 -0.052 ----- 1.875 ----- 0.313 RESID 76 (T): -2.977 -0.634 0.343 2.047 ----- 0.717 RESID 77 (M): -1.035 -0.012 ----- 0.424 -0.267 0.610 RESID 78 (I): -0.747 -0.130 ----- 0.631 -0.234 0.792 RESID 79 (I): -0.019 0.114 0.447 1.232 -0.566 0.920 RESID 80 (V): -0.945 0.336 ----- 1.808 0.973 0.526 RESID 81 (G): -1.041 ----- -1.246 0.694 ----- 0.676 RESID 82 (L): -0.289 0.050 -0.548 0.555 0.873 1.117 RESID 83 (S): 0.170 0.036 ----- 1.570 ----- 0.656 RESID 84 (V): 4.314 -0.452 ----- 2.760 ----- 1.310 RESID 85 (V): -4.469 -0.334 -0.520 0.913 0.269 1.160 RESID 86 (V): 2.357 -0.562 0.370 2.140 1.627 -0.648 RESID 87 (T): 1.259 -0.513 -1.606 3.780 ----- 0.306 RESID 88 (V): 1.001 -0.186 -0.248 1.721 0.612 0.350 RESID 89 (I): -1.632 0.141 -0.624 0.795 1.303 1.015 RESID 90 (V): -0.210 0.137 ----- -1.458 ----- 0.607 RESID 91 (L): -0.324 0.213 ----- -1.636 1.055 -0.101 RESID 92 (Q): ----- 0.050 -1.881 -0.685 0.866 ----- RESID 93 (Y): 1.583 0.119 -0.355 -1.123 -0.134 0.640 RESID 94 (H): 4.852 -0.075 ----- 0.884 0.272 0.281 RESID 95 (H): -4.540 -0.151 ----- 0.016 -0.473 -0.243 RESID 96 (H): ----- -0.152 0.723 -0.061 -2.554 ----- RESID 97 (D): -1.569 -0.116 ----- 0.945 -0.516 -0.311 RESID 98 (P): ----- -0.145 0.719 1.419 -1.447 ----- RESID 99 (D): -2.184 -0.066 0.618 0.224 0.002 -0.222 RESID 100 (G): 1.546 ----- 0.961 1.085 ----- 0.163 RESID 101 (G): -2.017 ----- 0.494 0.969 ----- 0.201 RESID 102 (E): 0.015 -0.083 0.911 0.908 -0.231 0.064 RESID 103 (G): 2.825 ----- 1.461 1.377 ----- -0.072 RESID 104 (G): 2.534 ----- 2.405 0.065 ----- 0.283 RESID 105 (G): -0.269 ----- 1.387 0.385 ----- 0.089 RESID 106 (E): -0.403 -0.385 0.163 2.046 -2.525 -0.120 RESID 107 (G): -3.081 ----- -0.017 -0.173 ----- -0.596 RESID 108 (I): -1.122 0.284 -0.803 0.981 0.056 0.265 RESID 109 (D): 2.769 0.122 -1.750 -0.429 -0.041 0.145 RESID 110 (R): -2.271 -0.056 -2.123 0.837 -0.141 0.364 RESID 111 (L): -0.406 -0.131 ----- 0.885 -0.138 0.258 RESID 112 (C): -1.743 0.035 0.563 0.714 0.422 0.951 RESID 113 (L): -0.735 0.161 0.477 0.363 0.513 -0.004 RESID 114 (M): 3.558 -0.023 0.507 1.286 0.251 0.718 RESID 115 (A): -1.181 -0.196 -1.704 0.582 0.172 0.858 RESID 116 (F): -2.502 -0.080 1.018 2.985 -0.774 0.682 RESID 117 (S): 1.240 0.252 0.087 1.198 ----- -0.462 RESID 118 (V): 2.038 -0.110 2.061 2.057 -0.038 1.080 RESID 119 (F): 1.765 -0.045 ----- -0.745 -0.396 0.885 RESID 120 (T): ----- -0.160 0.424 1.174 ----- ----- RESID 121 (I): -3.978 -0.078 -1.361 -0.011 -0.313 0.710 RESID 122 (I): 0.420 -0.177 -0.607 2.596 1.155 -0.662 RESID 123 (C): -3.442 -0.104 0.715 1.393 0.543 0.251 RESID 124 (T): -0.478 -0.263 ----- 2.049 ----- -0.072 RESID 125 (I): -0.847 -0.199 ----- 1.749 -0.005 0.520 RESID 126 (G): -2.944 ----- -0.208 -0.740 ----- 0.408 RESID 127 (I): 3.715 0.026 0.192 -0.050 -0.292 0.503 RESID 128 (L): 0.386 0.114 -1.311 -0.482 0.979 1.006 RESID 129 (M): -0.263 -0.064 -1.672 -0.267 ----- 0.227 RESID 130 (S): -2.374 0.133 -0.696 -0.214 0.353 -0.414 RESID 131 (A): 2.238 0.337 ----- -0.928 1.181 0.159 RESID 132 (P): ----- -0.008 0.060 0.620 -0.907 ----- RESID 133 (N): -1.945 -0.201 -0.150 -0.228 -0.338 0.114 RESID 134 (F): -4.332 0.050 -1.289 -0.562 0.205 -0.761 RESID 135 (V): 0.721 -0.436 0.379 1.350 -1.534 -0.074 RESID 136 (E): 2.608 -0.213 -0.865 0.259 -0.144 -0.559 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 120 Average Difference: 0.638 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 132 Average Difference: 0.079 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 100 Average Difference: 0.146 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 132 Average Difference: -0.561 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 103 Average Difference: -0.052 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 120 Average Difference: -0.209 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.475 -2.444 RESID 5 (E): HA 4.023 4.023 4.076 -0.053 RESID 5 (E): C 178.676 178.676 178.599 0.077 RESID 5 (E): CA 59.308 59.308 59.069 0.239 RESID 5 (E): CB 29.905 29.905 29.215 0.690 RESID 5 (E): H 7.978 7.978 8.757 -0.779 RESID 6 (E): N 118.528 118.528 118.838 -0.310 RESID 6 (E): HA 4.033 4.033 4.240 -0.207 RESID 6 (E): C 178.335 178.335 178.854 -0.519 RESID 6 (E): CA 59.526 59.526 58.970 0.556 RESID 6 (E): CB 29.739 29.739 29.353 0.386 RESID 6 (E): H 8.159 8.159 8.729 -0.570 RESID 7 (L): N 119.046 119.046 121.930 -2.884 RESID 7 (L): HA 4.019 4.019 4.068 -0.049 RESID 7 (L): C 178.172 178.172 178.708 -0.536 RESID 7 (L): CA 58.024 58.024 58.037 -0.013 RESID 7 (L): CB 41.907 41.907 41.989 -0.082 RESID 7 (L): H 7.859 7.859 7.689 0.170 RESID 8 (Y): N 117.575 117.575 117.195 0.380 RESID 8 (Y): HA 4.097 4.097 4.083 0.014 RESID 8 (Y): C 177.996 177.996 178.108 -0.112 RESID 8 (Y): CA 60.965 60.965 62.377 -1.412 RESID 8 (Y): CB 38.223 38.223 37.906 0.318 RESID 8 (Y): H 7.983 7.983 7.939 0.044 RESID 9 (Y): N 119.102 119.102 120.158 -1.056 RESID 9 (Y): HA 4.131 4.131 4.217 -0.086 RESID 9 (Y): C 178.111 178.111 177.983 0.128 RESID 9 (Y): CA 61.429 61.429 61.079 0.350 RESID 9 (Y): CB 38.322 38.322 38.559 -0.237 RESID 9 (Y): H 8.262 8.262 8.215 0.047 RESID 10 (G): N 105.758 105.758 106.611 -0.853 RESID 10 (G): C 175.281 175.281 176.034 -0.753 RESID 10 (G): CA 47.308 47.308 47.114 0.194 RESID 10 (G): H 8.395 8.395 8.416 -0.021 RESID 11 (L): N 121.046 121.046 122.389 -1.343 RESID 11 (L): HA 4.029 4.029 3.953 0.076 RESID 11 (L): C 177.943 177.943 178.397 -0.454 RESID 11 (L): CA 58.259 58.259 58.115 0.144 RESID 11 (L): CB 41.896 41.896 41.750 0.146 RESID 11 (L): H 8.496 8.496 7.855 0.641 RESID 12 (N): N 115.257 115.257 116.729 -1.472 RESID 12 (N): HA 4.351 4.351 4.365 -0.014 RESID 12 (N): C 175.617 175.617 177.222 -1.605 RESID 12 (N): CA 56.044 56.044 56.022 0.022 RESID 12 (N): CB 39.643 39.643 38.708 0.935 RESID 12 (N): H 7.867 7.867 7.611 0.256 RESID 13 (L): N 115.485 115.485 118.165 -2.680 RESID 13 (L): HA 4.381 4.381 4.064 0.318 RESID 13 (L): C 177.603 177.603 177.781 -0.178 RESID 13 (L): CA 56.297 56.297 56.406 -0.109 RESID 13 (L): CB 42.221 42.221 42.361 -0.140 RESID 13 (L): H 7.405 7.405 7.432 -0.027 RESID 14 (L): N 121.588 121.588 120.785 0.803 RESID 14 (L): HA 4.229 4.229 3.939 0.290 RESID 14 (L): CA 56.314 56.314 57.336 -1.022 RESID 14 (L): CB 42.156 42.156 41.710 0.446 RESID 14 (L): H 8.152 8.152 7.675 0.477 RESID 15 (I): N 124.062 124.062 121.250 2.812 RESID 15 (I): HA 3.505 3.505 3.760 -0.255 RESID 15 (I): CA 65.938 65.938 67.048 -1.110 RESID 15 (I): CB 37.441 37.441 34.994 2.447 RESID 15 (I): H 8.053 8.053 7.785 0.268 RESID 16 (P): HA 4.110 4.110 4.271 -0.161 RESID 16 (P): C 177.481 177.481 178.781 -1.300 RESID 16 (P): CA 66.636 66.636 65.643 0.993 RESID 16 (P): CB 31.007 31.007 30.866 0.141 RESID 17 (C): N 113.246 113.246 118.031 -4.785 RESID 17 (C): HA 3.931 3.931 4.015 -0.084 RESID 17 (C): C 177.471 177.471 177.081 0.390 RESID 17 (C): CA 64.467 64.467 63.315 1.152 RESID 17 (C): CB 26.898 26.898 27.001 -0.103 RESID 17 (C): H 7.212 7.212 7.455 -0.243 RESID 18 (V): N 121.584 121.584 120.772 0.812 RESID 18 (V): HA 3.549 3.549 3.818 -0.269 RESID 18 (V): CA 66.975 66.975 65.129 1.846 RESID 18 (V): CB 31.769 31.769 31.305 0.464 RESID 18 (V): H 8.430 8.430 7.982 0.448 RESID 19 (L): N 121.697 121.697 122.275 -0.578 RESID 19 (L): HA 3.958 3.958 4.000 -0.042 RESID 19 (L): C 178.109 178.109 178.772 -0.663 RESID 19 (L): CA 58.271 58.271 58.195 0.076 RESID 19 (L): CB 41.971 41.971 41.712 0.259 RESID 19 (L): H 8.236 8.236 7.520 0.716 RESID 20 (I): N 116.592 116.592 117.915 -1.323 RESID 20 (I): HA 3.617 3.617 3.647 -0.030 RESID 20 (I): C 176.990 176.990 178.040 -1.050 RESID 20 (I): CA 65.162 65.162 65.266 -0.104 RESID 20 (I): CB 37.441 37.441 37.271 0.170 RESID 20 (I): H 8.316 8.316 8.396 -0.080 RESID 21 (S): N 115.835 115.835 116.259 -0.424 RESID 21 (S): HA 4.054 4.054 4.074 -0.020 RESID 21 (S): C 176.114 176.114 176.345 -0.231 RESID 21 (S): CA 63.600 63.600 61.844 1.756 RESID 21 (S): H 7.764 7.764 7.732 0.032 RESID 22 (A): N 122.587 122.587 123.884 -1.297 RESID 22 (A): HA 3.957 3.957 4.052 -0.095 RESID 22 (A): CA 56.071 56.071 54.998 1.073 RESID 22 (A): CB 18.245 18.245 18.182 0.063 RESID 22 (A): H 8.242 8.242 7.664 0.578 RESID 23 (L): HA 3.934 3.934 3.904 0.030 RESID 23 (L): CA 58.245 58.245 57.514 0.731 RESID 24 (A): N 119.601 119.601 121.718 -2.117 RESID 24 (A): HA 3.945 3.945 4.083 -0.138 RESID 24 (A): C 178.759 178.759 179.468 -0.709 RESID 24 (A): CA 55.452 55.452 54.937 0.515 RESID 24 (A): CB 18.309 18.309 18.185 0.124 RESID 24 (A): H 8.324 8.324 8.166 0.158 RESID 25 (L): N 116.470 116.470 120.518 -4.048 RESID 25 (L): HA 3.955 3.955 3.921 0.034 RESID 25 (L): C 178.370 178.370 178.555 -0.185 RESID 25 (L): CA 58.173 58.173 57.657 0.516 RESID 25 (L): CB 41.952 41.952 42.039 -0.087 RESID 25 (L): H 8.063 8.063 7.591 0.472 RESID 26 (L): N 112.846 112.846 118.304 -5.458 RESID 26 (L): HA 4.048 4.048 4.119 -0.071 RESID 26 (L): C 178.264 178.264 179.274 -1.010 RESID 26 (L): CA 58.232 58.232 58.011 0.221 RESID 26 (L): CB 42.116 42.116 40.996 1.120 RESID 26 (L): H 8.096 8.096 7.578 0.518 RESID 27 (V): N 114.825 114.825 118.172 -3.347 RESID 27 (V): HA 3.560 3.560 3.810 -0.250 RESID 27 (V): CA 66.180 66.180 65.255 0.925 RESID 27 (V): CB 31.662 31.662 31.266 0.396 RESID 27 (V): H 7.901 7.901 7.534 0.367 RESID 28 (F): N 116.056 116.056 119.830 -3.774 RESID 28 (F): HA 4.268 4.268 4.115 0.153 RESID 28 (F): C 176.498 176.498 178.185 -1.687 RESID 28 (F): CA 60.731 60.731 62.025 -1.294 RESID 28 (F): CB 38.365 38.365 38.772 -0.407 RESID 28 (F): H 7.951 7.951 8.227 -0.276 RESID 29 (L): N 116.753 116.753 116.238 0.515 RESID 29 (L): HA 4.335 4.335 4.231 0.104 RESID 29 (L): C 176.971 176.971 176.531 0.440 RESID 29 (L): CA 55.598 55.598 56.110 -0.512 RESID 29 (L): CB 41.956 41.956 42.499 -0.543 RESID 29 (L): H 7.923 7.923 7.726 0.197 RESID 30 (L): N 119.945 119.945 119.130 0.815 RESID 30 (L): HA 4.419 4.419 4.829 -0.410 RESID 30 (L): CA 54.251 54.251 51.102 3.149 RESID 30 (L): CB 41.985 41.985 43.354 -1.369 RESID 30 (L): H 7.463 7.463 7.252 0.211 RESID 31 (P): HA 4.483 4.483 4.473 0.010 RESID 31 (P): C 176.353 176.353 176.320 0.033 RESID 31 (P): CA 63.133 63.133 62.193 0.940 RESID 31 (P): CB 31.189 31.189 30.424 0.765 RESID 32 (A): N 123.652 123.652 126.413 -2.761 RESID 32 (A): HA 4.242 4.242 4.219 0.023 RESID 32 (A): C 177.196 177.196 176.787 0.409 RESID 32 (A): CA 52.857 52.857 52.045 0.812 RESID 32 (A): CB 19.335 19.335 20.085 -0.750 RESID 32 (A): H 8.195 8.195 7.670 0.525 RESID 33 (D): N 118.001 118.001 118.877 -0.876 RESID 33 (D): HA 4.553 4.553 4.741 -0.188 RESID 33 (D): C 176.625 176.625 175.660 0.965 RESID 33 (D): CA 54.352 54.352 54.258 0.094 RESID 33 (D): CB 41.214 41.214 41.103 0.111 RESID 33 (D): H 8.239 8.239 8.267 -0.028 RESID 34 (S): N 115.720 115.720 114.076 1.644 RESID 34 (S): HA 4.293 4.293 4.564 -0.271 RESID 34 (S): C 175.478 175.478 175.226 0.252 RESID 34 (S): CA 60.288 60.288 59.938 0.349 RESID 34 (S): CB 63.500 63.500 64.165 -0.665 RESID 34 (S): H 8.172 8.172 8.337 -0.165 RESID 35 (G): N 109.872 109.872 108.573 1.299 RESID 35 (G): C 175.245 175.245 175.297 -0.052 RESID 35 (G): CA 46.463 46.463 44.964 1.499 RESID 35 (G): H 8.473 8.473 7.803 0.670 RESID 36 (E): N 121.668 121.668 120.940 0.728 RESID 36 (E): HA 4.185 4.185 3.869 0.316 RESID 36 (E): CA 58.361 58.361 59.749 -1.388 RESID 36 (E): CB 29.664 29.664 29.458 0.206 RESID 36 (E): H 8.240 8.240 8.741 -0.501 RESID 37 (K): N 124.380 124.380 118.908 5.472 RESID 37 (K): HA 3.934 3.934 4.067 -0.133 RESID 37 (K): CA 58.205 58.205 59.269 -1.064 RESID 37 (K): CB 31.843 31.843 31.670 0.173 RESID 37 (K): H 8.433 8.433 8.453 -0.020 RESID 38 (I): N 116.747 116.747 114.016 2.731 RESID 38 (I): HA 3.696 3.696 3.803 -0.107 RESID 38 (I): CA 64.800 64.800 63.877 0.923 RESID 38 (I): CB 37.774 37.774 37.192 0.582 RESID 38 (I): H 8.249 8.249 7.530 0.719 RESID 39 (S): N 115.805 115.805 117.418 -1.613 RESID 39 (S): HA 4.027 4.027 4.174 -0.147 RESID 39 (S): C 176.123 176.123 177.015 -0.892 RESID 39 (S): CA 63.514 63.514 62.301 1.213 RESID 39 (S): H 8.136 8.136 7.840 0.296 RESID 40 (L): N 121.327 121.327 119.546 1.781 RESID 40 (L): HA 3.966 3.966 4.327 -0.361 RESID 40 (L): C 178.392 178.392 178.985 -0.593 RESID 40 (L): CA 58.256 58.256 56.771 1.485 RESID 40 (L): CB 41.909 41.909 41.617 0.292 RESID 40 (L): H 8.228 8.228 8.262 -0.034 RESID 41 (G): N 107.044 107.044 108.741 -1.697 RESID 41 (G): CA 48.005 48.005 47.346 0.659 RESID 41 (G): H 8.482 8.482 7.959 0.523 RESID 42 (I): HA 3.661 3.661 3.881 -0.220 RESID 42 (I): CA 65.217 65.217 64.175 1.042 RESID 43 (T): N 117.322 117.322 118.266 -0.944 RESID 43 (T): HA 3.625 3.625 3.945 -0.320 RESID 43 (T): C 175.995 175.995 176.467 -0.472 RESID 43 (T): CA 68.666 68.666 67.088 1.578 RESID 43 (T): H 8.011 8.011 7.482 0.529 RESID 44 (V): N 123.833 123.833 120.317 3.516 RESID 44 (V): HA 3.569 3.569 3.859 -0.290 RESID 44 (V): C 178.191 178.191 177.592 0.599 RESID 44 (V): CA 67.248 67.248 65.503 1.745 RESID 44 (V): CB 31.576 31.576 31.119 0.457 RESID 44 (V): H 8.278 8.278 7.898 0.380 RESID 45 (L): N 118.865 118.865 121.074 -2.209 RESID 45 (L): HA 4.048 4.048 4.000 0.048 RESID 45 (L): C 180.075 180.075 178.511 1.564 RESID 45 (L): CA 58.717 58.717 58.542 0.175 RESID 45 (L): CB 41.974 41.974 41.996 -0.022 RESID 45 (L): H 8.038 8.038 7.428 0.610 RESID 46 (L): N 120.099 120.099 117.886 2.213 RESID 46 (L): HA 3.982 3.982 3.971 0.011 RESID 46 (L): C 178.433 178.433 178.733 -0.300 RESID 46 (L): CA 58.396 58.396 57.903 0.493 RESID 46 (L): CB 41.968 41.968 41.727 0.241 RESID 46 (L): H 8.887 8.887 8.423 0.464 RESID 47 (S): N 115.346 115.346 115.179 0.167 RESID 47 (S): HA 4.046 4.046 4.310 -0.264 RESID 47 (S): CA 63.653 63.653 61.806 1.847 RESID 47 (S): CB 63.274 63.274 63.259 0.015 RESID 47 (S): H 8.128 8.128 7.566 0.562 RESID 48 (L): HA 3.956 3.956 4.483 -0.527 RESID 48 (L): C 178.008 178.008 178.581 -0.573 RESID 48 (L): CA 58.397 58.397 57.667 0.730 RESID 48 (L): CB 41.888 41.888 41.368 0.520 RESID 49 (T): N 115.799 115.799 114.398 1.401 RESID 49 (T): HA 3.725 3.725 4.068 -0.343 RESID 49 (T): C 175.952 175.952 176.846 -0.894 RESID 49 (T): CA 68.782 68.782 66.154 2.628 RESID 49 (T): H 8.267 8.267 7.853 0.414 RESID 50 (V): N 118.667 118.667 120.696 -2.029 RESID 50 (V): HA 3.511 3.511 3.733 -0.222 RESID 50 (V): C 177.285 177.285 177.864 -0.579 RESID 50 (V): CA 67.360 67.360 66.568 0.792 RESID 50 (V): CB 31.662 31.662 31.188 0.475 RESID 50 (V): H 8.178 8.178 7.532 0.646 RESID 51 (F): N 118.529 118.529 118.563 -0.034 RESID 51 (F): HA 4.150 4.150 4.167 -0.017 RESID 51 (F): C 177.051 177.051 177.920 -0.869 RESID 51 (F): CA 61.907 61.907 61.974 -0.067 RESID 51 (F): H 8.255 8.255 7.836 0.419 RESID 52 (M): N 116.331 116.331 119.229 -2.898 RESID 52 (M): HA 4.128 4.128 3.550 0.578 RESID 52 (M): C 178.115 178.115 177.826 0.289 RESID 52 (M): CA 58.882 58.882 59.176 -0.294 RESID 52 (M): CB 31.930 31.930 32.598 -0.668 RESID 52 (M): H 8.408 8.408 8.517 -0.109 RESID 53 (L): N 119.984 119.984 120.176 -0.192 RESID 53 (L): HA 3.975 3.975 3.957 0.018 RESID 53 (L): C 178.244 178.244 179.470 -1.226 RESID 53 (L): CA 58.144 58.144 57.912 0.232 RESID 53 (L): CB 42.116 42.116 40.726 1.390 RESID 53 (L): H 8.099 8.099 7.650 0.449 RESID 54 (L): N 118.145 118.145 119.967 -1.822 RESID 54 (L): HA 3.978 3.978 3.968 0.010 RESID 54 (L): C 178.026 178.026 179.155 -1.129 RESID 54 (L): CA 58.259 58.259 58.605 -0.346 RESID 54 (L): CB 42.116 42.116 41.803 0.313 RESID 54 (L): H 8.040 8.040 7.484 0.556 RESID 55 (V): N 117.236 117.236 118.180 -0.944 RESID 55 (V): HA 3.422 3.422 3.706 -0.284 RESID 55 (V): C 177.370 177.370 177.897 -0.527 RESID 55 (V): CA 66.793 66.793 65.655 1.138 RESID 55 (V): CB 31.930 31.930 30.729 1.201 RESID 55 (V): H 8.061 8.061 7.382 0.679 RESID 56 (A): N 119.488 119.488 121.900 -2.412 RESID 56 (A): HA 3.953 3.953 4.145 -0.192 RESID 56 (A): C 178.769 178.769 178.617 0.152 RESID 56 (A): CA 54.712 54.712 54.425 0.287 RESID 56 (A): CB 18.659 18.659 18.487 0.172 RESID 56 (A): H 7.961 7.961 8.067 -0.106 RESID 57 (E): N 113.390 113.390 119.552 -6.162 RESID 57 (E): HA 4.263 4.263 4.118 0.145 RESID 57 (E): C 177.300 177.300 178.487 -1.187 RESID 57 (E): CA 57.203 57.203 58.715 -1.512 RESID 57 (E): CB 29.578 29.578 29.861 -0.283 RESID 57 (E): H 7.618 7.618 7.777 -0.159 RESID 58 (I): N 113.877 113.877 112.762 1.115 RESID 58 (I): HA 4.176 4.176 3.948 0.228 RESID 58 (I): C 175.556 175.556 176.302 -0.746 RESID 58 (I): CA 61.911 61.911 62.978 -1.067 RESID 58 (I): CB 38.515 38.515 38.691 -0.175 RESID 58 (I): H 7.676 7.676 7.437 0.239 RESID 59 (M): N 120.029 120.029 119.036 0.993 RESID 59 (M): HA 4.567 4.567 4.958 -0.391 RESID 59 (M): CA 54.317 54.317 53.041 1.276 RESID 59 (M): CB 33.005 33.005 34.267 -1.262 RESID 59 (M): H 7.640 7.640 7.326 0.314 RESID 60 (P): HA 4.465 4.465 4.713 -0.248 RESID 60 (P): C 176.874 176.874 176.646 0.228 RESID 60 (P): CA 63.525 63.525 62.379 1.147 RESID 60 (P): CB 31.232 31.232 32.294 -1.062 RESID 61 (S): N 115.199 115.199 112.653 2.546 RESID 61 (S): HA 4.476 4.476 4.503 -0.027 RESID 61 (S): C 174.979 174.979 174.142 0.837 RESID 61 (S): CA 58.527 58.527 58.787 -0.260 RESID 61 (S): CB 63.554 63.554 63.076 0.478 RESID 61 (S): H 8.313 8.313 8.299 0.014 RESID 62 (T): N 114.342 114.342 116.363 -2.021 RESID 62 (T): HA 4.407 4.407 4.405 0.002 RESID 62 (T): C 174.765 174.765 174.134 0.631 RESID 62 (T): CA 61.995 61.995 61.803 0.192 RESID 62 (T): H 8.023 8.023 7.339 0.684 RESID 63 (S): N 116.548 116.548 115.761 0.787 RESID 63 (S): HA 4.404 4.404 4.195 0.209 RESID 63 (S): C 174.351 174.351 174.175 0.176 RESID 63 (S): CA 58.748 58.748 59.724 -0.976 RESID 63 (S): CB 63.992 63.992 63.361 0.631 RESID 63 (S): H 8.190 8.190 8.371 -0.181 RESID 64 (D): N 121.604 121.604 119.490 2.114 RESID 64 (D): HA 4.504 4.504 4.827 -0.323 RESID 64 (D): C 176.016 176.016 175.458 0.558 RESID 64 (D): CA 54.587 54.587 54.130 0.457 RESID 64 (D): CB 41.293 41.293 40.080 1.213 RESID 64 (D): H 8.166 8.166 8.647 -0.481 RESID 65 (S): N 114.720 114.720 117.141 -2.421 RESID 65 (S): HA 4.429 4.429 4.376 0.053 RESID 65 (S): C 174.398 174.398 174.818 -0.420 RESID 65 (S): CA 58.612 58.612 58.817 -0.205 RESID 65 (S): CB 63.992 63.992 64.187 -0.195 RESID 65 (S): H 8.022 8.022 7.799 0.223 RESID 66 (S): N 117.939 117.939 116.416 1.523 RESID 66 (S): HA 4.684 4.684 4.322 0.362 RESID 66 (S): CA 57.401 57.401 57.852 -0.451 RESID 66 (S): CB 64.027 64.027 62.917 1.110 RESID 66 (S): H 8.149 8.149 8.485 -0.336 RESID 67 (P): HA 4.373 4.373 4.516 -0.143 RESID 67 (P): C 177.094 177.094 176.077 1.017 RESID 67 (P): CA 63.920 63.920 62.897 1.023 RESID 67 (P): CB 31.275 31.275 31.628 -0.353 RESID 68 (S): N 115.315 115.315 120.085 -4.770 RESID 68 (S): HA 4.437 4.437 4.586 -0.149 RESID 68 (S): C 175.206 175.206 175.904 -0.698 RESID 68 (S): CA 58.830 58.830 60.497 -1.667 RESID 68 (S): CB 63.768 63.768 64.051 -0.283 RESID 68 (S): H 8.083 8.083 8.447 -0.364 RESID 69 (I): N 122.021 122.021 122.118 -0.097 RESID 69 (I): HA 3.947 3.947 4.045 -0.097 RESID 69 (I): C 177.493 177.493 176.725 0.768 RESID 69 (I): CA 64.525 64.525 62.788 1.737 RESID 69 (I): CB 37.602 37.602 37.930 -0.328 RESID 69 (I): H 8.452 8.452 8.332 0.120 RESID 70 (A): N 122.217 122.217 122.827 -0.610 RESID 70 (A): HA 3.964 3.964 3.932 0.032 RESID 70 (A): C 179.564 179.564 179.255 0.309 RESID 70 (A): CA 55.603 55.603 55.712 -0.109 RESID 70 (A): CB 18.255 18.255 17.927 0.327 RESID 70 (A): H 8.286 8.286 8.530 -0.244 RESID 71 (Q): N 116.578 116.578 118.428 -1.850 RESID 71 (Q): HA 3.954 3.954 4.028 -0.074 RESID 71 (Q): CA 59.229 59.229 59.056 0.173 RESID 71 (Q): CB 28.648 28.648 28.349 0.299 RESID 71 (Q): H 7.934 7.934 8.233 -0.299 RESID 72 (Y): N 120.219 120.219 119.929 0.290 RESID 72 (Y): HA 4.191 4.191 4.216 -0.025 RESID 72 (Y): C 179.414 179.414 178.274 1.140 RESID 72 (Y): CA 61.653 61.653 60.925 0.728 RESID 72 (Y): CB 38.376 38.376 38.281 0.095 RESID 72 (Y): H 8.240 8.240 7.566 0.674 RESID 73 (F): N 118.274 118.274 119.405 -1.131 RESID 73 (F): HA 4.168 4.168 4.198 -0.030 RESID 73 (F): C 177.647 177.647 177.221 0.426 RESID 73 (F): CA 61.315 61.315 61.261 0.054 RESID 73 (F): CB 38.365 38.365 39.149 -0.784 RESID 73 (F): H 8.366 8.366 8.747 -0.381 RESID 74 (A): N 121.474 121.474 121.378 0.096 RESID 74 (A): HA 3.861 3.861 4.137 -0.276 RESID 74 (A): C 179.197 179.197 179.453 -0.256 RESID 74 (A): CA 55.902 55.902 55.425 0.477 RESID 74 (A): CB 18.689 18.689 18.334 0.354 RESID 74 (A): H 8.576 8.576 7.998 0.578 RESID 75 (S): N 111.824 111.824 113.800 -1.976 RESID 75 (S): HA 4.009 4.009 4.167 -0.158 RESID 75 (S): CA 63.448 63.448 61.766 1.683 RESID 75 (S): H 8.232 8.232 8.005 0.227 RESID 76 (T): N 115.733 115.733 119.570 -3.837 RESID 76 (T): HA 3.444 3.444 4.127 -0.683 RESID 76 (T): C 176.476 176.476 176.388 0.088 RESID 76 (T): CA 67.971 67.971 66.680 1.291 RESID 76 (T): H 8.184 8.184 7.727 0.457 RESID 77 (M): N 119.747 119.747 121.700 -1.953 RESID 77 (M): HA 4.054 4.054 4.084 -0.030 RESID 77 (M): CA 59.326 59.326 58.731 0.595 RESID 77 (M): CB 31.995 31.995 32.270 -0.275 RESID 77 (M): H 8.169 8.169 7.540 0.629 RESID 78 (I): N 119.328 119.328 120.044 -0.716 RESID 78 (I): HA 3.478 3.478 3.679 -0.201 RESID 78 (I): CA 65.845 65.845 65.370 0.475 RESID 78 (I): CB 37.387 37.387 37.731 -0.344 RESID 78 (I): H 8.203 8.203 7.515 0.688 RESID 79 (I): N 119.686 119.686 119.619 0.067 RESID 79 (I): HA 3.686 3.686 3.767 -0.081 RESID 79 (I): C 178.115 178.115 177.963 0.152 RESID 79 (I): CA 66.007 66.007 64.673 1.334 RESID 79 (I): CB 37.386 37.386 38.230 -0.844 RESID 79 (I): H 8.162 8.162 7.431 0.731 RESID 80 (V): N 118.126 118.126 119.016 -0.890 RESID 80 (V): HA 3.675 3.675 3.644 0.031 RESID 80 (V): CA 67.149 67.149 66.093 1.056 RESID 80 (V): CB 31.511 31.511 30.763 0.748 RESID 80 (V): H 8.425 8.425 8.476 -0.051 RESID 81 (G): N 107.212 107.212 108.492 -1.280 RESID 81 (G): C 174.948 174.948 176.303 -1.355 RESID 81 (G): CA 48.004 48.004 47.212 0.792 RESID 81 (G): H 8.672 8.672 8.257 0.415 RESID 82 (L): N 120.130 120.130 120.807 -0.677 RESID 82 (L): HA 4.027 4.027 3.918 0.109 RESID 82 (L): C 178.413 178.413 178.611 -0.198 RESID 82 (L): CA 58.221 58.221 57.284 0.937 RESID 82 (L): CB 42.275 42.275 41.322 0.953 RESID 82 (L): H 8.692 8.692 7.694 0.998 RESID 83 (S): N 115.749 115.749 116.259 -0.510 RESID 83 (S): HA 4.034 4.034 4.045 -0.011 RESID 83 (S): CA 63.693 63.693 61.689 2.004 RESID 83 (S): H 8.132 8.132 7.534 0.598 RESID 84 (V): N 121.493 121.493 118.968 2.525 RESID 84 (V): HA 3.558 3.558 3.844 -0.286 RESID 84 (V): CA 67.677 67.677 65.161 2.516 RESID 84 (V): H 8.689 8.689 7.384 1.305 RESID 85 (V): N 116.720 116.720 120.339 -3.619 RESID 85 (V): HA 3.441 3.441 3.590 -0.149 RESID 85 (V): C 177.476 177.476 177.892 -0.416 RESID 85 (V): CA 67.544 67.544 66.881 0.663 RESID 85 (V): CB 31.383 31.383 31.510 -0.127 RESID 85 (V): H 8.454 8.454 7.192 1.262 RESID 86 (V): N 118.694 118.694 119.359 -0.665 RESID 86 (V): HA 3.358 3.358 3.563 -0.205 RESID 86 (V): C 177.915 177.915 177.963 -0.048 RESID 86 (V): CA 67.618 67.618 66.764 0.854 RESID 86 (V): CB 31.823 31.823 30.784 1.039 RESID 86 (V): H 7.899 7.899 8.094 -0.195 RESID 87 (T): N 115.939 115.939 112.992 2.947 RESID 87 (T): HA 3.614 3.614 3.802 -0.188 RESID 87 (T): C 175.144 175.144 176.793 -1.649 RESID 87 (T): CA 68.841 68.841 66.001 2.840 RESID 87 (T): H 7.771 7.771 7.623 0.148 RESID 88 (V): N 119.727 119.727 121.699 -1.972 RESID 88 (V): HA 3.510 3.510 3.509 0.001 RESID 88 (V): C 177.125 177.125 177.762 -0.637 RESID 88 (V): CA 67.571 67.571 66.341 1.230 RESID 88 (V): CB 31.587 31.587 31.562 0.025 RESID 88 (V): H 8.106 8.106 7.285 0.821 RESID 89 (I): N 119.106 119.106 119.609 -0.503 RESID 89 (I): HA 3.971 3.971 3.734 0.237 RESID 89 (I): C 177.874 177.874 178.198 -0.324 RESID 89 (I): CA 64.454 64.454 63.902 0.552 RESID 89 (I): CB 37.881 37.881 36.522 1.359 RESID 89 (I): H 8.406 8.406 7.415 0.991 RESID 90 (V): N 118.919 118.919 118.738 0.181 RESID 90 (V): HA 3.825 3.825 3.587 0.238 RESID 90 (V): CA 64.469 64.469 66.298 -1.829 RESID 90 (V): H 8.144 8.144 8.212 -0.068 RESID 91 (L): N 120.214 120.214 119.939 0.275 RESID 91 (L): HA 4.276 4.276 4.045 0.231 RESID 91 (L): CA 56.450 56.450 57.583 -1.133 RESID 91 (L): CB 42.156 42.156 41.953 0.203 RESID 91 (L): H 8.103 8.103 7.278 0.825 RESID 92 (Q): HA 4.218 4.218 3.992 0.226 RESID 92 (Q): C 175.901 175.901 178.397 -2.496 RESID 92 (Q): CA 57.581 57.581 58.569 -0.988 RESID 92 (Q): CB 29.610 29.610 28.945 0.665 RESID 93 (Y): N 119.718 119.718 118.065 1.653 RESID 93 (Y): HA 4.349 4.349 4.298 0.051 RESID 93 (Y): C 176.629 176.629 176.099 0.530 RESID 93 (Y): CA 59.972 59.972 61.075 -1.103 RESID 93 (Y): CB 39.004 39.004 39.234 -0.230 RESID 93 (Y): H 8.100 8.100 8.168 -0.068 RESID 94 (H): N 122.371 122.371 116.479 5.892 RESID 94 (H): HA 4.572 4.572 4.738 -0.166 RESID 94 (H): CA 56.222 56.222 56.214 0.008 RESID 94 (H): CB 29.778 29.778 29.426 0.352 RESID 94 (H): H 8.060 8.060 7.638 0.422 RESID 95 (H): N 121.349 121.349 124.558 -3.209 RESID 95 (H): HA 4.550 4.550 4.438 0.112 RESID 95 (H): CA 56.096 56.096 58.546 -2.450 RESID 95 (H): CB 29.769 29.769 31.002 -1.233 RESID 95 (H): H 8.232 8.232 8.329 -0.097 RESID 96 (H): HA 4.558 4.558 4.517 0.041 RESID 96 (H): C 173.576 173.576 174.483 -0.907 RESID 96 (H): CA 55.461 55.461 55.297 0.164 RESID 96 (H): CB 29.778 29.778 29.630 0.148 RESID 97 (D): N 123.696 123.696 125.199 -1.503 RESID 97 (D): HA 4.826 4.826 4.974 -0.148 RESID 97 (D): CA 52.867 52.867 52.867 -0.000 RESID 97 (D): CB 41.132 41.132 41.749 -0.617 RESID 97 (D): H 8.285 8.285 8.320 -0.035 RESID 98 (P): HA 4.370 4.370 4.479 -0.109 RESID 98 (P): C 176.796 176.796 176.816 -0.020 RESID 98 (P): CA 64.012 64.012 64.112 -0.100 RESID 98 (P): CB 31.823 31.823 32.370 -0.546 RESID 99 (D): N 119.137 119.137 114.675 4.462 RESID 99 (D): HA 4.601 4.601 4.653 -0.052 RESID 99 (D): C 176.763 176.763 175.770 0.993 RESID 99 (D): CA 54.341 54.341 53.645 0.696 RESID 99 (D): CB 41.050 41.050 41.492 -0.442 RESID 99 (D): H 8.259 8.259 7.708 0.551 RESID 100 (G): N 108.744 108.744 107.512 1.232 RESID 100 (G): C 175.056 175.056 174.919 0.137 RESID 100 (G): CA 45.867 45.867 44.555 1.312 RESID 100 (G): H 8.155 8.155 8.429 -0.274 RESID 101 (G): N 108.800 108.800 108.872 -0.072 RESID 101 (G): C 174.526 174.526 174.218 0.308 RESID 101 (G): CA 45.784 45.784 44.975 0.809 RESID 101 (G): H 8.317 8.317 8.111 0.206 RESID 102 (E): N 120.334 120.334 122.400 -2.066 RESID 102 (E): HA 4.295 4.295 4.481 -0.186 RESID 102 (E): C 177.160 177.160 175.679 1.481 RESID 102 (E): CA 56.936 56.936 56.228 0.708 RESID 102 (E): CB 30.003 30.003 29.802 0.202 RESID 102 (E): H 8.355 8.355 8.419 -0.064 RESID 103 (G): N 109.395 109.395 109.343 0.052 RESID 103 (G): C 174.905 174.905 174.508 0.397 RESID 103 (G): CA 45.673 45.673 46.000 -0.327 RESID 103 (G): H 8.446 8.446 8.424 0.022 RESID 104 (G): N 108.542 108.542 109.812 -1.270 RESID 104 (G): C 174.905 174.905 174.210 0.695 RESID 104 (G): CA 45.641 45.641 44.625 1.016 RESID 104 (G): H 8.235 8.235 8.213 0.022 RESID 105 (G): N 108.542 108.542 107.674 0.868 RESID 105 (G): C 174.526 174.526 173.367 1.159 RESID 105 (G): CA 45.653 45.653 44.553 1.100 RESID 105 (G): H 8.235 8.235 7.555 0.680 RESID 106 (E): N 120.310 120.310 119.883 0.427 RESID 106 (E): HA 4.251 4.251 4.485 -0.234 RESID 106 (E): C 177.363 177.363 177.312 0.051 RESID 106 (E): CA 57.441 57.441 54.647 2.795 RESID 106 (E): CB 29.610 29.610 31.880 -2.270 RESID 106 (E): H 8.380 8.380 8.258 0.122 RESID 107 (G): N 108.339 108.339 110.099 -1.760 RESID 107 (G): C 175.755 175.755 176.051 -0.296 RESID 107 (G): CA 46.427 46.427 47.231 -0.804 RESID 107 (G): H 8.317 8.317 8.569 -0.252 RESID 108 (I): N 120.595 120.595 121.132 -0.537 RESID 108 (I): HA 3.949 3.949 3.721 0.228 RESID 108 (I): C 176.816 176.816 177.434 -0.618 RESID 108 (I): CA 65.522 65.522 64.642 0.880 RESID 108 (I): CB 37.484 37.484 37.733 -0.249 RESID 108 (I): H 8.099 8.099 7.769 0.330 RESID 109 (D): N 121.592 121.592 119.610 1.982 RESID 109 (D): HA 4.317 4.317 4.356 -0.039 RESID 109 (D): C 176.972 176.972 178.853 -1.881 RESID 109 (D): CA 57.157 57.157 57.729 -0.572 RESID 109 (D): CB 39.868 39.868 40.132 -0.264 RESID 109 (D): H 8.234 8.234 8.278 -0.044 RESID 110 (R): N 118.062 118.062 119.194 -1.132 RESID 110 (R): HA 4.014 4.014 4.160 -0.146 RESID 110 (R): C 176.625 176.625 178.799 -2.174 RESID 110 (R): CA 59.739 59.739 58.145 1.594 RESID 110 (R): CB 30.115 30.115 30.021 0.094 RESID 110 (R): H 7.788 7.788 7.723 0.065 RESID 111 (L): N 120.157 120.157 121.607 -1.450 RESID 111 (L): HA 3.941 3.941 4.052 -0.111 RESID 111 (L): CA 58.442 58.442 58.245 0.197 RESID 111 (L): CB 41.974 41.974 41.871 0.103 RESID 111 (L): H 7.966 7.966 7.988 -0.022 RESID 112 (C): N 116.886 116.886 117.008 -0.122 RESID 112 (C): HA 4.047 4.047 4.139 -0.092 RESID 112 (C): C 177.817 177.817 177.356 0.461 RESID 112 (C): CA 64.614 64.614 62.891 1.723 RESID 112 (C): CB 27.053 27.053 26.108 0.945 RESID 112 (C): H 8.405 8.405 8.152 0.253 RESID 113 (L): N 119.564 119.564 122.000 -2.436 RESID 113 (L): HA 4.059 4.059 3.927 0.132 RESID 113 (L): C 179.889 179.889 178.475 1.414 RESID 113 (L): CA 58.510 58.510 58.302 0.208 RESID 113 (L): CB 41.909 41.909 42.034 -0.125 RESID 113 (L): H 8.165 8.165 7.613 0.552 RESID 114 (M): N 120.780 120.780 119.233 1.547 RESID 114 (M): HA 4.058 4.058 4.110 -0.052 RESID 114 (M): C 178.998 178.998 177.712 1.286 RESID 114 (M): CA 59.512 59.512 58.154 1.358 RESID 114 (M): CB 31.952 31.952 32.270 -0.318 RESID 114 (M): H 8.487 8.487 7.672 0.815 RESID 115 (A): N 121.292 121.292 121.750 -0.458 RESID 115 (A): HA 3.991 3.991 4.103 -0.112 RESID 115 (A): C 177.967 177.967 179.762 -1.795 RESID 115 (A): CA 55.595 55.595 54.932 0.663 RESID 115 (A): CB 18.239 18.239 18.090 0.149 RESID 115 (A): H 8.650 8.650 7.713 0.937 RESID 116 (F): N 116.448 116.448 118.194 -1.746 RESID 116 (F): HA 4.160 4.160 4.171 -0.011 RESID 116 (F): C 178.156 178.156 177.248 0.908 RESID 116 (F): CA 61.427 61.427 59.827 1.600 RESID 116 (F): CB 38.386 38.386 39.084 -0.698 RESID 116 (F): H 8.643 8.643 8.050 0.593 RESID 117 (S): N 117.735 117.735 115.917 1.818 RESID 117 (S): HA 4.106 4.106 3.991 0.115 RESID 117 (S): C 176.592 176.592 176.295 0.297 RESID 117 (S): CA 63.216 63.216 62.370 0.846 RESID 117 (S): H 7.820 7.820 7.776 0.044 RESID 118 (V): N 123.351 123.351 120.797 2.554 RESID 118 (V): HA 3.589 3.589 3.751 -0.162 RESID 118 (V): C 178.998 178.998 176.915 2.083 RESID 118 (V): CA 67.572 67.572 64.843 2.729 RESID 118 (V): CB 31.791 31.791 31.213 0.578 RESID 118 (V): H 8.564 8.564 7.385 1.179 RESID 119 (F): N 121.439 121.439 119.313 2.126 RESID 119 (F): HA 4.031 4.031 4.070 -0.039 RESID 119 (F): CA 61.672 61.672 62.209 -0.537 RESID 119 (F): CB 38.397 38.397 38.498 -0.102 RESID 119 (F): H 8.683 8.683 7.843 0.840 RESID 120 (T): HA 3.727 3.727 3.767 -0.040 RESID 120 (T): C 176.743 176.743 175.976 0.767 RESID 120 (T): CA 68.301 68.301 66.350 1.951 RESID 121 (I): N 118.724 118.724 122.363 -3.639 RESID 121 (I): HA 3.587 3.587 3.689 -0.102 RESID 121 (I): C 176.625 176.625 177.872 -1.247 RESID 121 (I): CA 65.501 65.501 63.731 1.770 RESID 121 (I): CB 37.452 37.452 36.888 0.564 RESID 121 (I): H 8.021 8.021 7.299 0.722 RESID 122 (I): N 119.435 119.435 118.843 0.592 RESID 122 (I): HA 3.620 3.620 3.683 -0.063 RESID 122 (I): C 177.540 177.540 178.005 -0.465 RESID 122 (I): CA 65.522 65.522 64.696 0.826 RESID 122 (I): CB 37.441 37.441 37.483 -0.042 RESID 122 (I): H 7.894 7.894 8.612 -0.718 RESID 123 (C): N 116.809 116.809 119.837 -3.028 RESID 123 (C): HA 3.885 3.885 3.583 0.302 RESID 123 (C): C 177.425 177.425 176.386 1.039 RESID 123 (C): CA 64.121 64.121 62.599 1.522 RESID 123 (C): CB 26.940 26.940 26.267 0.673 RESID 123 (C): H 8.206 8.206 7.551 0.655 RESID 124 (T): N 115.712 115.712 115.379 0.333 RESID 124 (T): HA 3.710 3.710 3.821 -0.111 RESID 124 (T): CA 68.236 68.236 66.486 1.750 RESID 124 (T): H 7.901 7.901 7.856 0.045 RESID 125 (I): N 118.755 118.755 119.284 -0.529 RESID 125 (I): HA 3.717 3.717 3.946 -0.229 RESID 125 (I): CA 65.759 65.759 61.343 4.416 RESID 125 (I): CB 37.623 37.623 36.339 1.284 RESID 125 (I): H 7.939 7.939 7.377 0.562 RESID 126 (G): N 105.948 105.948 110.060 -4.112 RESID 126 (G): C 175.794 175.794 176.265 -0.471 RESID 126 (G): CA 46.427 46.427 47.372 -0.945 RESID 126 (G): H 8.383 8.383 7.912 0.471 RESID 127 (I): N 120.859 120.859 118.787 2.072 RESID 127 (I): HA 3.959 3.959 3.967 -0.008 RESID 127 (I): C 177.090 177.090 177.495 -0.405 RESID 127 (I): CA 63.120 63.120 63.502 -0.382 RESID 127 (I): CB 37.742 37.742 37.720 0.022 RESID 127 (I): H 8.095 8.095 7.522 0.573 RESID 128 (L): N 122.601 122.601 122.724 -0.123 RESID 128 (L): HA 4.118 4.118 4.084 0.034 RESID 128 (L): C 178.269 178.269 178.924 -0.655 RESID 128 (L): CA 57.521 57.521 57.725 -0.204 RESID 128 (L): CB 42.130 42.130 41.884 0.246 RESID 128 (L): H 8.373 8.373 7.360 1.013 RESID 129 (M): N 116.856 116.856 117.079 -0.223 RESID 129 (M): HA 4.117 4.117 4.102 0.015 RESID 129 (M): C 176.393 176.393 177.881 -1.488 RESID 129 (M): CA 57.183 57.183 57.725 -0.542 RESID 129 (M): H 7.992 7.992 8.450 -0.458 RESID 130 (S): N 112.314 112.314 114.029 -1.715 RESID 130 (S): HA 4.407 4.407 4.331 0.076 RESID 130 (S): C 173.598 173.598 174.771 -1.173 RESID 130 (S): CA 59.453 59.453 59.691 -0.238 RESID 130 (S): CB 63.992 63.992 63.992 0.000 RESID 130 (S): H 7.511 7.511 7.608 -0.097 RESID 131 (A): N 124.666 124.666 123.264 1.402 RESID 131 (A): HA 4.471 4.471 4.632 -0.161 RESID 131 (A): CA 51.231 51.231 50.003 1.228 RESID 131 (A): CB 18.419 18.419 19.498 -1.079 RESID 131 (A): H 7.704 7.704 7.314 0.390 RESID 132 (P): HA 4.401 4.401 4.482 -0.081 RESID 132 (P): C 176.530 176.530 176.027 0.503 RESID 132 (P): CA 64.164 64.164 61.898 2.266 RESID 132 (P): CB 31.192 31.192 32.440 -1.248 RESID 133 (N): N 114.774 114.774 117.781 -3.007 RESID 133 (N): HA 4.534 4.534 4.729 -0.195 RESID 133 (N): C 175.456 175.456 175.768 -0.312 RESID 133 (N): CA 54.058 54.058 52.984 1.074 RESID 133 (N): CB 38.435 38.435 38.466 -0.031 RESID 133 (N): H 8.180 8.180 8.332 -0.152 RESID 134 (F): N 118.679 118.679 124.714 -6.035 RESID 134 (F): HA 4.538 4.538 4.317 0.221 RESID 134 (F): C 175.080 175.080 176.164 -1.084 RESID 134 (F): CA 58.653 58.653 60.122 -1.469 RESID 134 (F): CB 39.594 39.594 39.646 -0.052 RESID 134 (F): H 7.953 7.953 8.808 -0.855 RESID 135 (V): N 115.300 115.300 111.861 3.439 RESID 135 (V): HA 4.063 4.063 4.468 -0.405 RESID 135 (V): C 174.837 174.837 174.087 0.750 RESID 135 (V): CA 62.330 62.330 60.601 1.729 RESID 135 (V): CB 32.947 32.947 34.480 -1.533 RESID 135 (V): H 7.556 7.556 7.790 -0.234 RESID 136 (E): N 121.084 121.084 120.603 0.481 RESID 136 (E): HA 4.281 4.281 4.494 -0.213 RESID 136 (E): C 174.971 174.971 176.151 -1.180 RESID 136 (E): CA 56.302 56.302 55.551 0.751 RESID 136 (E): CB 29.836 29.836 30.746 -0.910 RESID 136 (E): H 7.851 7.851 8.395 -0.544 N HA C CA CB H RESID 6 (E): -0.310 -0.207 -0.519 0.556 0.386 -0.570 RESID 7 (L): -2.884 -0.049 -0.536 -0.013 -0.082 0.170 RESID 8 (Y): 0.380 0.014 -0.112 -1.412 0.318 0.044 RESID 9 (Y): -1.056 -0.086 0.128 0.350 -0.237 0.047 RESID 10 (G): -0.853 ----- -0.753 0.194 ----- -0.021 RESID 11 (L): -1.343 0.076 -0.454 0.144 0.146 0.641 RESID 12 (N): -1.472 -0.014 -1.605 0.022 0.935 0.256 RESID 13 (L): -2.680 0.318 -0.178 -0.109 -0.140 -0.027 RESID 14 (L): 0.803 0.290 ----- -1.022 0.446 0.477 RESID 15 (I): 2.812 -0.255 ----- -1.110 2.447 0.268 RESID 16 (P): ----- -0.161 -1.300 0.993 0.141 ----- RESID 17 (C): -4.785 -0.084 0.390 1.152 -0.103 -0.243 RESID 18 (V): 0.812 -0.269 ----- 1.846 0.464 0.448 RESID 19 (L): -0.578 -0.042 -0.663 0.076 0.259 0.716 RESID 20 (I): -1.323 -0.030 -1.050 -0.104 0.170 -0.080 RESID 21 (S): -0.424 -0.020 -0.231 1.756 ----- 0.032 RESID 22 (A): -1.297 -0.095 ----- 1.073 0.063 0.578 RESID 23 (L): ----- 0.030 ----- 0.731 ----- ----- RESID 24 (A): -2.117 -0.138 -0.709 0.515 0.124 0.158 RESID 25 (L): -4.048 0.034 -0.185 0.516 -0.087 0.472 RESID 26 (L): -5.458 -0.071 -1.010 0.221 1.120 0.518 RESID 27 (V): -3.347 -0.250 ----- 0.925 0.396 0.367 RESID 28 (F): -3.774 0.153 -1.687 -1.294 -0.407 -0.276 RESID 29 (L): 0.515 0.104 0.440 -0.512 -0.543 0.197 RESID 30 (L): 0.815 -0.410 ----- 3.149 -1.369 0.211 RESID 31 (P): ----- 0.010 0.033 0.940 0.765 ----- RESID 32 (A): -2.761 0.023 0.409 0.812 -0.750 0.525 RESID 33 (D): -0.876 -0.188 0.965 0.094 0.111 -0.028 RESID 34 (S): 1.644 -0.271 0.252 0.349 -0.665 -0.165 RESID 35 (G): 1.299 ----- -0.052 1.499 ----- 0.670 RESID 36 (E): 0.728 0.316 ----- -1.388 0.206 -0.501 RESID 37 (K): 5.472 -0.133 ----- -1.064 0.173 -0.020 RESID 38 (I): 2.731 -0.107 ----- 0.923 0.582 0.719 RESID 39 (S): -1.613 -0.147 -0.892 1.213 ----- 0.296 RESID 40 (L): 1.781 -0.361 -0.593 1.485 0.292 -0.034 RESID 41 (G): -1.697 ----- ----- 0.659 ----- 0.523 RESID 42 (I): ----- -0.220 ----- 1.042 ----- ----- RESID 43 (T): -0.944 -0.320 -0.472 1.578 ----- 0.529 RESID 44 (V): 3.516 -0.290 0.599 1.745 0.457 0.380 RESID 45 (L): -2.209 0.048 1.564 0.175 -0.022 0.610 RESID 46 (L): 2.213 0.011 -0.300 0.493 0.241 0.464 RESID 47 (S): 0.167 -0.264 ----- 1.847 0.015 0.562 RESID 48 (L): ----- -0.527 -0.573 0.730 0.520 ----- RESID 49 (T): 1.401 -0.343 -0.894 2.628 ----- 0.414 RESID 50 (V): -2.029 -0.222 -0.579 0.792 0.475 0.646 RESID 51 (F): -0.034 -0.017 -0.869 -0.067 ----- 0.419 RESID 52 (M): -2.898 0.578 0.289 -0.294 -0.668 -0.109 RESID 53 (L): -0.192 0.018 -1.226 0.232 1.390 0.449 RESID 54 (L): -1.822 0.010 -1.129 -0.346 0.313 0.556 RESID 55 (V): -0.944 -0.284 -0.527 1.138 1.201 0.679 RESID 56 (A): -2.412 -0.192 0.152 0.287 0.172 -0.106 RESID 57 (E): -6.162 0.145 -1.187 -1.512 -0.283 -0.159 RESID 58 (I): 1.115 0.228 -0.746 -1.067 -0.175 0.239 RESID 59 (M): 0.993 -0.391 ----- 1.276 -1.262 0.314 RESID 60 (P): ----- -0.248 0.228 1.147 -1.062 ----- RESID 61 (S): 2.546 -0.027 0.837 -0.260 0.478 0.014 RESID 62 (T): -2.021 0.002 0.631 0.192 ----- 0.684 RESID 63 (S): 0.787 0.209 0.176 -0.976 0.631 -0.181 RESID 64 (D): 2.114 -0.323 0.558 0.457 1.213 -0.481 RESID 65 (S): -2.421 0.053 -0.420 -0.205 -0.195 0.223 RESID 66 (S): 1.523 0.362 ----- -0.451 1.110 -0.336 RESID 67 (P): ----- -0.143 1.017 1.023 -0.353 ----- RESID 68 (S): -4.770 -0.149 -0.698 -1.667 -0.283 -0.364 RESID 69 (I): -0.097 -0.097 0.768 1.737 -0.328 0.120 RESID 70 (A): -0.610 0.032 0.309 -0.109 0.327 -0.244 RESID 71 (Q): -1.850 -0.074 ----- 0.173 0.299 -0.299 RESID 72 (Y): 0.290 -0.025 1.140 0.728 0.095 0.674 RESID 73 (F): -1.131 -0.030 0.426 0.054 -0.784 -0.381 RESID 74 (A): 0.096 -0.276 -0.256 0.477 0.354 0.578 RESID 75 (S): -1.976 -0.158 ----- 1.683 ----- 0.227 RESID 76 (T): -3.837 -0.683 0.088 1.291 ----- 0.457 RESID 77 (M): -1.953 -0.030 ----- 0.595 -0.275 0.629 RESID 78 (I): -0.716 -0.201 ----- 0.475 -0.344 0.688 RESID 79 (I): 0.067 -0.081 0.152 1.334 -0.844 0.731 RESID 80 (V): -0.890 0.031 ----- 1.056 0.748 -0.051 RESID 81 (G): -1.280 ----- -1.355 0.792 ----- 0.415 RESID 82 (L): -0.677 0.109 -0.198 0.937 0.953 0.998 RESID 83 (S): -0.510 -0.011 ----- 2.004 ----- 0.598 RESID 84 (V): 2.525 -0.286 ----- 2.516 ----- 1.305 RESID 85 (V): -3.619 -0.149 -0.416 0.663 -0.127 1.262 RESID 86 (V): -0.665 -0.205 -0.048 0.854 1.039 -0.195 RESID 87 (T): 2.947 -0.188 -1.649 2.840 ----- 0.148 RESID 88 (V): -1.972 0.001 -0.637 1.230 0.025 0.821 RESID 89 (I): -0.503 0.237 -0.324 0.552 1.359 0.991 RESID 90 (V): 0.181 0.238 ----- -1.829 ----- -0.068 RESID 91 (L): 0.275 0.231 ----- -1.133 0.203 0.825 RESID 92 (Q): ----- 0.226 -2.496 -0.988 0.665 ----- RESID 93 (Y): 1.653 0.051 0.530 -1.103 -0.230 -0.068 RESID 94 (H): 5.892 -0.166 ----- 0.008 0.352 0.422 RESID 95 (H): -3.209 0.112 ----- -2.450 -1.233 -0.097 RESID 96 (H): ----- 0.041 -0.907 0.164 0.148 ----- RESID 97 (D): -1.503 -0.148 ----- -0.000 -0.617 -0.035 RESID 98 (P): ----- -0.109 -0.020 -0.100 -0.546 ----- RESID 99 (D): 4.462 -0.052 0.993 0.696 -0.442 0.551 RESID 100 (G): 1.232 ----- 0.137 1.312 ----- -0.274 RESID 101 (G): -0.072 ----- 0.308 0.809 ----- 0.206 RESID 102 (E): -2.066 -0.186 1.481 0.708 0.202 -0.064 RESID 103 (G): 0.052 ----- 0.397 -0.327 ----- 0.022 RESID 104 (G): -1.270 ----- 0.695 1.016 ----- 0.022 RESID 105 (G): 0.868 ----- 1.159 1.100 ----- 0.680 RESID 106 (E): 0.427 -0.234 0.051 2.795 -2.270 0.122 RESID 107 (G): -1.760 ----- -0.296 -0.804 ----- -0.252 RESID 108 (I): -0.537 0.228 -0.618 0.880 -0.249 0.330 RESID 109 (D): 1.982 -0.039 -1.881 -0.572 -0.264 -0.044 RESID 110 (R): -1.132 -0.146 -2.174 1.594 0.094 0.065 RESID 111 (L): -1.450 -0.111 ----- 0.197 0.103 -0.022 RESID 112 (C): -0.122 -0.092 0.461 1.723 0.945 0.253 RESID 113 (L): -2.436 0.132 1.414 0.208 -0.125 0.552 RESID 114 (M): 1.547 -0.052 1.286 1.358 -0.318 0.815 RESID 115 (A): -0.458 -0.112 -1.795 0.663 0.149 0.937 RESID 116 (F): -1.746 -0.011 0.908 1.600 -0.698 0.593 RESID 117 (S): 1.818 0.115 0.297 0.846 ----- 0.044 RESID 118 (V): 2.554 -0.162 2.083 2.729 0.578 1.179 RESID 119 (F): 2.126 -0.039 ----- -0.537 -0.102 0.840 RESID 120 (T): ----- -0.040 0.767 1.951 ----- ----- RESID 121 (I): -3.639 -0.102 -1.247 1.770 0.564 0.722 RESID 122 (I): 0.592 -0.063 -0.465 0.826 -0.042 -0.718 RESID 123 (C): -3.028 0.302 1.039 1.522 0.673 0.655 RESID 124 (T): 0.333 -0.111 ----- 1.750 ----- 0.045 RESID 125 (I): -0.529 -0.229 ----- 4.416 1.284 0.562 RESID 126 (G): -4.112 ----- -0.471 -0.945 ----- 0.471 RESID 127 (I): 2.072 -0.008 -0.405 -0.382 0.022 0.573 RESID 128 (L): -0.123 0.034 -0.655 -0.204 0.246 1.013 RESID 129 (M): -0.223 0.015 -1.488 -0.542 ----- -0.458 RESID 130 (S): -1.715 0.076 -1.173 -0.238 0.000 -0.097 RESID 131 (A): 1.402 -0.161 ----- 1.228 -1.079 0.390 RESID 132 (P): ----- -0.081 0.503 2.266 -1.248 ----- RESID 133 (N): -3.007 -0.195 -0.312 1.074 -0.031 -0.152 RESID 134 (F): -6.035 0.221 -1.084 -1.469 -0.052 -0.855 RESID 135 (V): 3.439 -0.405 0.750 1.729 -1.533 -0.234 RESID 136 (E): 0.481 -0.213 -1.180 0.751 -0.910 -0.544 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 120 Average Difference: 0.525 +/- 2.221 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 132 Average Difference: 0.059 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 100 Average Difference: 0.188 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 132 Average Difference: -0.548 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.699 ppm Count: 103 Average Difference: -0.063 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 120 Average Difference: -0.245 +/- 0.441 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.922 -2.891 RESID 5 (E): HA 4.023 4.023 4.226 -0.203 RESID 5 (E): C 178.676 178.676 178.674 0.002 RESID 5 (E): CA 59.308 59.308 59.658 -0.350 RESID 5 (E): CB 29.905 29.905 29.441 0.464 RESID 5 (E): H 7.978 7.978 8.737 -0.759 RESID 6 (E): N 118.528 118.528 118.279 0.249 RESID 6 (E): HA 4.033 4.033 4.220 -0.187 RESID 6 (E): C 178.335 178.335 179.060 -0.725 RESID 6 (E): CA 59.526 59.526 59.120 0.407 RESID 6 (E): CB 29.739 29.739 29.031 0.708 RESID 6 (E): H 8.159 8.159 8.951 -0.792 RESID 7 (L): N 119.046 119.046 121.146 -2.100 RESID 7 (L): HA 4.019 4.019 3.991 0.028 RESID 7 (L): C 178.172 178.172 178.711 -0.539 RESID 7 (L): CA 58.024 58.024 57.779 0.245 RESID 7 (L): CB 41.907 41.907 42.019 -0.112 RESID 7 (L): H 7.859 7.859 7.685 0.174 RESID 8 (Y): N 117.575 117.575 117.687 -0.112 RESID 8 (Y): HA 4.097 4.097 4.004 0.093 RESID 8 (Y): C 177.996 177.996 178.026 -0.030 RESID 8 (Y): CA 60.965 60.965 62.622 -1.657 RESID 8 (Y): CB 38.223 38.223 37.938 0.284 RESID 8 (Y): H 7.983 7.983 7.616 0.367 RESID 9 (Y): N 119.102 119.102 118.952 0.150 RESID 9 (Y): HA 4.131 4.131 4.060 0.071 RESID 9 (Y): C 178.111 178.111 178.491 -0.380 RESID 9 (Y): CA 61.429 61.429 62.668 -1.239 RESID 9 (Y): CB 38.322 38.322 38.009 0.313 RESID 9 (Y): H 8.262 8.262 8.684 -0.422 RESID 10 (G): N 105.758 105.758 106.208 -0.450 RESID 10 (G): C 175.281 175.281 176.115 -0.834 RESID 10 (G): CA 47.308 47.308 47.111 0.197 RESID 10 (G): H 8.395 8.395 8.026 0.369 RESID 11 (L): N 121.046 121.046 122.638 -1.592 RESID 11 (L): HA 4.029 4.029 4.004 0.025 RESID 11 (L): C 177.943 177.943 178.646 -0.703 RESID 11 (L): CA 58.259 58.259 58.225 0.034 RESID 11 (L): CB 41.896 41.896 41.877 0.019 RESID 11 (L): H 8.496 8.496 7.528 0.968 RESID 12 (N): N 115.257 115.257 117.143 -1.886 RESID 12 (N): HA 4.351 4.351 4.467 -0.116 RESID 12 (N): C 175.617 175.617 177.554 -1.937 RESID 12 (N): CA 56.044 56.044 55.830 0.214 RESID 12 (N): CB 39.643 39.643 38.608 1.035 RESID 12 (N): H 7.867 7.867 8.087 -0.220 RESID 13 (L): N 115.485 115.485 118.057 -2.572 RESID 13 (L): HA 4.381 4.381 4.065 0.316 RESID 13 (L): C 177.603 177.603 178.087 -0.484 RESID 13 (L): CA 56.297 56.297 56.565 -0.267 RESID 13 (L): CB 42.221 42.221 42.576 -0.355 RESID 13 (L): H 7.405 7.405 7.795 -0.390 RESID 14 (L): N 121.588 121.588 121.014 0.574 RESID 14 (L): HA 4.229 4.229 4.053 0.176 RESID 14 (L): CA 56.314 56.314 57.633 -1.319 RESID 14 (L): CB 42.156 42.156 41.897 0.259 RESID 14 (L): H 8.152 8.152 7.746 0.406 RESID 15 (I): N 124.062 124.062 121.419 2.643 RESID 15 (I): HA 3.505 3.505 3.797 -0.292 RESID 15 (I): CA 65.938 65.938 67.073 -1.135 RESID 15 (I): CB 37.441 37.441 35.093 2.348 RESID 15 (I): H 8.053 8.053 7.843 0.210 RESID 16 (P): HA 4.110 4.110 4.339 -0.229 RESID 16 (P): C 177.481 177.481 178.846 -1.365 RESID 16 (P): CA 66.636 66.636 65.674 0.962 RESID 16 (P): CB 31.007 31.007 30.831 0.176 RESID 17 (C): N 113.246 113.246 118.152 -4.906 RESID 17 (C): HA 3.931 3.931 4.093 -0.162 RESID 17 (C): C 177.471 177.471 177.072 0.399 RESID 17 (C): CA 64.467 64.467 62.789 1.677 RESID 17 (C): CB 26.898 26.898 26.629 0.269 RESID 17 (C): H 7.212 7.212 7.506 -0.294 RESID 18 (V): N 121.584 121.584 119.733 1.851 RESID 18 (V): HA 3.549 3.549 3.721 -0.172 RESID 18 (V): CA 66.975 66.975 66.375 0.600 RESID 18 (V): CB 31.769 31.769 31.922 -0.153 RESID 18 (V): H 8.430 8.430 7.952 0.478 RESID 19 (L): N 121.697 121.697 121.875 -0.178 RESID 19 (L): HA 3.958 3.958 4.004 -0.046 RESID 19 (L): C 178.109 178.109 178.293 -0.184 RESID 19 (L): CA 58.271 58.271 58.379 -0.108 RESID 19 (L): CB 41.971 41.971 41.795 0.176 RESID 19 (L): H 8.236 8.236 7.526 0.710 RESID 20 (I): N 116.592 116.592 118.380 -1.788 RESID 20 (I): HA 3.617 3.617 3.543 0.074 RESID 20 (I): C 176.990 176.990 178.538 -1.548 RESID 20 (I): CA 65.162 65.162 65.467 -0.305 RESID 20 (I): CB 37.441 37.441 37.316 0.125 RESID 20 (I): H 8.316 8.316 8.583 -0.267 RESID 21 (S): N 115.835 115.835 115.501 0.334 RESID 21 (S): HA 4.054 4.054 4.147 -0.093 RESID 21 (S): C 176.114 176.114 175.980 0.134 RESID 21 (S): CA 63.600 63.600 61.581 2.019 RESID 21 (S): H 7.764 7.764 7.613 0.151 RESID 22 (A): N 122.587 122.587 124.629 -2.042 RESID 22 (A): HA 3.957 3.957 4.031 -0.074 RESID 22 (A): CA 56.071 56.071 55.105 0.966 RESID 22 (A): CB 18.245 18.245 18.233 0.012 RESID 22 (A): H 8.242 8.242 8.022 0.220 RESID 23 (L): HA 3.934 3.934 3.912 0.022 RESID 23 (L): CA 58.245 58.245 57.743 0.502 RESID 24 (A): N 119.601 119.601 121.558 -1.957 RESID 24 (A): HA 3.945 3.945 4.041 -0.096 RESID 24 (A): C 178.759 178.759 179.483 -0.724 RESID 24 (A): CA 55.452 55.452 54.793 0.659 RESID 24 (A): CB 18.309 18.309 18.061 0.248 RESID 24 (A): H 8.324 8.324 7.748 0.576 RESID 25 (L): N 116.470 116.470 119.262 -2.792 RESID 25 (L): HA 3.955 3.955 3.932 0.023 RESID 25 (L): C 178.370 178.370 178.287 0.083 RESID 25 (L): CA 58.173 58.173 57.286 0.887 RESID 25 (L): CB 41.952 41.952 42.136 -0.184 RESID 25 (L): H 8.063 8.063 7.583 0.480 RESID 26 (L): N 112.846 112.846 120.151 -7.305 RESID 26 (L): HA 4.048 4.048 4.059 -0.011 RESID 26 (L): C 178.264 178.264 179.040 -0.776 RESID 26 (L): CA 58.232 58.232 58.484 -0.252 RESID 26 (L): CB 42.116 42.116 42.032 0.084 RESID 26 (L): H 8.096 8.096 7.513 0.583 RESID 27 (V): N 114.825 114.825 118.519 -3.694 RESID 27 (V): HA 3.560 3.560 3.780 -0.220 RESID 27 (V): CA 66.180 66.180 65.814 0.366 RESID 27 (V): CB 31.662 31.662 31.340 0.322 RESID 27 (V): H 7.901 7.901 7.594 0.307 RESID 28 (F): N 116.056 116.056 118.444 -2.388 RESID 28 (F): HA 4.268 4.268 4.211 0.057 RESID 28 (F): C 176.498 176.498 177.947 -1.449 RESID 28 (F): CA 60.731 60.731 60.777 -0.046 RESID 28 (F): CB 38.365 38.365 38.404 -0.039 RESID 28 (F): H 7.951 7.951 7.748 0.203 RESID 29 (L): N 116.753 116.753 117.504 -0.751 RESID 29 (L): HA 4.335 4.335 4.162 0.173 RESID 29 (L): C 176.971 176.971 176.485 0.486 RESID 29 (L): CA 55.598 55.598 56.985 -1.387 RESID 29 (L): CB 41.956 41.956 42.658 -0.702 RESID 29 (L): H 7.923 7.923 7.657 0.266 RESID 30 (L): N 119.945 119.945 118.347 1.598 RESID 30 (L): HA 4.419 4.419 4.633 -0.213 RESID 30 (L): CA 54.251 54.251 51.801 2.450 RESID 30 (L): CB 41.985 41.985 41.954 0.031 RESID 30 (L): H 7.463 7.463 7.301 0.162 RESID 31 (P): HA 4.483 4.483 4.436 0.047 RESID 31 (P): C 176.353 176.353 176.220 0.133 RESID 31 (P): CA 63.133 63.133 61.993 1.140 RESID 31 (P): CB 31.189 31.189 30.528 0.661 RESID 32 (A): N 123.652 123.652 127.128 -3.476 RESID 32 (A): HA 4.242 4.242 4.249 -0.007 RESID 32 (A): C 177.196 177.196 177.248 -0.052 RESID 32 (A): CA 52.857 52.857 51.357 1.500 RESID 32 (A): CB 19.335 19.335 20.739 -1.404 RESID 32 (A): H 8.195 8.195 7.805 0.390 RESID 33 (D): N 118.001 118.001 117.830 0.171 RESID 33 (D): HA 4.553 4.553 4.612 -0.059 RESID 33 (D): C 176.625 176.625 177.739 -1.114 RESID 33 (D): CA 54.352 54.352 55.368 -1.016 RESID 33 (D): CB 41.214 41.214 41.515 -0.301 RESID 33 (D): H 8.239 8.239 8.730 -0.491 RESID 34 (S): N 115.720 115.720 115.324 0.396 RESID 34 (S): HA 4.293 4.293 4.291 0.002 RESID 34 (S): C 175.478 175.478 174.767 0.711 RESID 34 (S): CA 60.288 60.288 59.762 0.526 RESID 34 (S): CB 63.500 63.500 63.695 -0.195 RESID 34 (S): H 8.172 8.172 7.913 0.259 RESID 35 (G): N 109.872 109.872 108.540 1.332 RESID 35 (G): C 175.245 175.245 174.458 0.787 RESID 35 (G): CA 46.463 46.463 44.683 1.780 RESID 35 (G): H 8.473 8.473 7.673 0.800 RESID 36 (E): N 121.668 121.668 122.623 -0.955 RESID 36 (E): HA 4.185 4.185 4.170 0.015 RESID 36 (E): CA 58.361 58.361 59.422 -1.060 RESID 36 (E): CB 29.664 29.664 29.878 -0.214 RESID 36 (E): H 8.240 8.240 8.505 -0.265 RESID 37 (K): N 124.380 124.380 119.313 5.067 RESID 37 (K): HA 3.934 3.934 4.147 -0.213 RESID 37 (K): CA 58.205 58.205 58.957 -0.752 RESID 37 (K): CB 31.843 31.843 31.922 -0.079 RESID 37 (K): H 8.433 8.433 8.455 -0.022 RESID 38 (I): N 116.747 116.747 119.629 -2.882 RESID 38 (I): HA 3.696 3.696 3.655 0.041 RESID 38 (I): CA 64.800 64.800 64.513 0.287 RESID 38 (I): CB 37.774 37.774 37.712 0.062 RESID 38 (I): H 8.249 8.249 7.723 0.526 RESID 39 (S): N 115.805 115.805 115.743 0.062 RESID 39 (S): HA 4.027 4.027 4.117 -0.090 RESID 39 (S): C 176.123 176.123 177.015 -0.892 RESID 39 (S): CA 63.514 63.514 61.636 1.878 RESID 39 (S): H 8.136 8.136 7.498 0.638 RESID 40 (L): N 121.327 121.327 120.006 1.321 RESID 40 (L): HA 3.966 3.966 4.133 -0.167 RESID 40 (L): C 178.392 178.392 178.773 -0.381 RESID 40 (L): CA 58.256 58.256 57.001 1.255 RESID 40 (L): CB 41.909 41.909 41.477 0.432 RESID 40 (L): H 8.228 8.228 7.710 0.518 RESID 41 (G): N 107.044 107.044 109.041 -1.997 RESID 41 (G): CA 48.005 48.005 47.246 0.759 RESID 41 (G): H 8.482 8.482 7.847 0.635 RESID 42 (I): HA 3.661 3.661 3.909 -0.248 RESID 42 (I): CA 65.217 65.217 63.884 1.333 RESID 43 (T): N 117.322 117.322 117.727 -0.405 RESID 43 (T): HA 3.625 3.625 4.066 -0.441 RESID 43 (T): C 175.995 175.995 176.606 -0.611 RESID 43 (T): CA 68.666 68.666 66.884 1.782 RESID 43 (T): H 8.011 8.011 7.563 0.448 RESID 44 (V): N 123.833 123.833 119.925 3.908 RESID 44 (V): HA 3.569 3.569 3.887 -0.318 RESID 44 (V): C 178.191 178.191 177.683 0.508 RESID 44 (V): CA 67.248 67.248 65.574 1.674 RESID 44 (V): CB 31.576 31.576 31.086 0.490 RESID 44 (V): H 8.278 8.278 8.372 -0.094 RESID 45 (L): N 118.865 118.865 121.241 -2.376 RESID 45 (L): HA 4.048 4.048 4.104 -0.056 RESID 45 (L): C 180.075 180.075 178.345 1.730 RESID 45 (L): CA 58.717 58.717 58.129 0.588 RESID 45 (L): CB 41.974 41.974 41.773 0.202 RESID 45 (L): H 8.038 8.038 7.705 0.333 RESID 46 (L): N 120.099 120.099 118.507 1.592 RESID 46 (L): HA 3.982 3.982 3.942 0.040 RESID 46 (L): C 178.433 178.433 178.697 -0.264 RESID 46 (L): CA 58.396 58.396 57.999 0.397 RESID 46 (L): CB 41.968 41.968 41.690 0.278 RESID 46 (L): H 8.887 8.887 8.088 0.799 RESID 47 (S): N 115.346 115.346 114.547 0.799 RESID 47 (S): HA 4.046 4.046 4.296 -0.250 RESID 47 (S): CA 63.653 63.653 61.334 2.319 RESID 47 (S): CB 63.274 63.274 63.173 0.101 RESID 47 (S): H 8.128 8.128 7.680 0.448 RESID 48 (L): HA 3.956 3.956 4.417 -0.461 RESID 48 (L): C 178.008 178.008 178.089 -0.081 RESID 48 (L): CA 58.397 58.397 57.688 0.709 RESID 48 (L): CB 41.888 41.888 42.291 -0.403 RESID 49 (T): N 115.799 115.799 114.530 1.269 RESID 49 (T): HA 3.725 3.725 4.052 -0.327 RESID 49 (T): C 175.952 175.952 176.868 -0.916 RESID 49 (T): CA 68.782 68.782 66.657 2.124 RESID 49 (T): H 8.267 8.267 7.877 0.390 RESID 50 (V): N 118.667 118.667 120.602 -1.935 RESID 50 (V): HA 3.511 3.511 3.714 -0.203 RESID 50 (V): C 177.285 177.285 177.783 -0.498 RESID 50 (V): CA 67.360 67.360 66.533 0.827 RESID 50 (V): CB 31.662 31.662 31.718 -0.056 RESID 50 (V): H 8.178 8.178 7.574 0.604 RESID 51 (F): N 118.529 118.529 119.735 -1.206 RESID 51 (F): HA 4.150 4.150 4.228 -0.078 RESID 51 (F): C 177.051 177.051 177.381 -0.330 RESID 51 (F): CA 61.907 61.907 61.930 -0.023 RESID 51 (F): H 8.255 8.255 7.610 0.645 RESID 52 (M): N 116.331 116.331 120.486 -4.155 RESID 52 (M): HA 4.128 4.128 4.197 -0.069 RESID 52 (M): C 178.115 178.115 177.695 0.420 RESID 52 (M): CA 58.882 58.882 59.635 -0.753 RESID 52 (M): CB 31.930 31.930 32.819 -0.889 RESID 52 (M): H 8.408 8.408 8.522 -0.114 RESID 53 (L): N 119.984 119.984 120.098 -0.114 RESID 53 (L): HA 3.975 3.975 4.081 -0.106 RESID 53 (L): C 178.244 178.244 179.152 -0.908 RESID 53 (L): CA 58.144 58.144 58.056 0.088 RESID 53 (L): CB 42.116 42.116 41.559 0.557 RESID 53 (L): H 8.099 8.099 7.703 0.396 RESID 54 (L): N 118.145 118.145 120.102 -1.957 RESID 54 (L): HA 3.978 3.978 3.988 -0.010 RESID 54 (L): C 178.026 178.026 178.698 -0.672 RESID 54 (L): CA 58.259 58.259 58.828 -0.569 RESID 54 (L): CB 42.116 42.116 42.186 -0.070 RESID 54 (L): H 8.040 8.040 7.491 0.549 RESID 55 (V): N 117.236 117.236 115.966 1.270 RESID 55 (V): HA 3.422 3.422 3.632 -0.210 RESID 55 (V): C 177.370 177.370 177.774 -0.404 RESID 55 (V): CA 66.793 66.793 66.033 0.760 RESID 55 (V): CB 31.930 31.930 30.825 1.105 RESID 55 (V): H 8.061 8.061 7.731 0.330 RESID 56 (A): N 119.488 119.488 121.858 -2.370 RESID 56 (A): HA 3.953 3.953 4.155 -0.202 RESID 56 (A): C 178.769 178.769 178.273 0.496 RESID 56 (A): CA 54.712 54.712 54.200 0.512 RESID 56 (A): CB 18.659 18.659 18.429 0.230 RESID 56 (A): H 7.961 7.961 7.808 0.153 RESID 57 (E): N 113.390 113.390 118.659 -5.269 RESID 57 (E): HA 4.263 4.263 4.154 0.109 RESID 57 (E): C 177.300 177.300 178.682 -1.382 RESID 57 (E): CA 57.203 57.203 58.865 -1.662 RESID 57 (E): CB 29.578 29.578 29.803 -0.225 RESID 57 (E): H 7.618 7.618 7.630 -0.012 RESID 58 (I): N 113.877 113.877 114.450 -0.573 RESID 58 (I): HA 4.176 4.176 4.039 0.137 RESID 58 (I): C 175.556 175.556 176.798 -1.242 RESID 58 (I): CA 61.911 61.911 62.195 -0.284 RESID 58 (I): CB 38.515 38.515 37.999 0.516 RESID 58 (I): H 7.676 7.676 7.439 0.237 RESID 59 (M): N 120.029 120.029 119.786 0.243 RESID 59 (M): HA 4.567 4.567 4.521 0.046 RESID 59 (M): CA 54.317 54.317 52.765 1.552 RESID 59 (M): CB 33.005 33.005 31.302 1.702 RESID 59 (M): H 7.640 7.640 7.423 0.217 RESID 60 (P): HA 4.465 4.465 4.483 -0.018 RESID 60 (P): C 176.874 176.874 175.877 0.997 RESID 60 (P): CA 63.525 63.525 62.828 0.697 RESID 60 (P): CB 31.232 31.232 32.331 -1.099 RESID 61 (S): N 115.199 115.199 117.246 -2.047 RESID 61 (S): HA 4.476 4.476 4.743 -0.267 RESID 61 (S): C 174.979 174.979 173.460 1.519 RESID 61 (S): CA 58.527 58.527 58.183 0.344 RESID 61 (S): CB 63.554 63.554 62.903 0.651 RESID 61 (S): H 8.313 8.313 8.529 -0.216 RESID 62 (T): N 114.342 114.342 116.281 -1.939 RESID 62 (T): HA 4.407 4.407 4.508 -0.101 RESID 62 (T): C 174.765 174.765 174.497 0.268 RESID 62 (T): CA 61.995 61.995 60.945 1.050 RESID 62 (T): H 8.023 8.023 7.491 0.532 RESID 63 (S): N 116.548 116.548 115.247 1.301 RESID 63 (S): HA 4.404 4.404 4.186 0.218 RESID 63 (S): C 174.351 174.351 175.298 -0.947 RESID 63 (S): CA 58.748 58.748 60.055 -1.307 RESID 63 (S): CB 63.992 63.992 63.116 0.876 RESID 63 (S): H 8.190 8.190 8.451 -0.261 RESID 64 (D): N 121.604 121.604 120.379 1.225 RESID 64 (D): HA 4.504 4.504 4.786 -0.282 RESID 64 (D): C 176.016 176.016 175.859 0.157 RESID 64 (D): CA 54.587 54.587 53.347 1.240 RESID 64 (D): CB 41.293 41.293 40.595 0.698 RESID 64 (D): H 8.166 8.166 8.304 -0.138 RESID 65 (S): N 114.720 114.720 118.321 -3.601 RESID 65 (S): HA 4.429 4.429 4.541 -0.112 RESID 65 (S): C 174.398 174.398 174.804 -0.406 RESID 65 (S): CA 58.612 58.612 58.330 0.282 RESID 65 (S): CB 63.992 63.992 64.496 -0.504 RESID 65 (S): H 8.022 8.022 7.987 0.035 RESID 66 (S): N 117.939 117.939 117.653 0.286 RESID 66 (S): HA 4.684 4.684 4.279 0.405 RESID 66 (S): CA 57.401 57.401 57.760 -0.359 RESID 66 (S): CB 64.027 64.027 63.240 0.787 RESID 66 (S): H 8.149 8.149 8.485 -0.336 RESID 67 (P): HA 4.373 4.373 4.591 -0.218 RESID 67 (P): C 177.094 177.094 176.244 0.850 RESID 67 (P): CA 63.920 63.920 63.056 0.864 RESID 67 (P): CB 31.275 31.275 32.630 -1.355 RESID 68 (S): N 115.315 115.315 119.796 -4.481 RESID 68 (S): HA 4.437 4.437 4.496 -0.059 RESID 68 (S): C 175.206 175.206 175.729 -0.523 RESID 68 (S): CA 58.830 58.830 59.959 -1.129 RESID 68 (S): CB 63.768 63.768 64.014 -0.246 RESID 68 (S): H 8.083 8.083 8.513 -0.430 RESID 69 (I): N 122.021 122.021 122.305 -0.284 RESID 69 (I): HA 3.947 3.947 4.087 -0.140 RESID 69 (I): C 177.493 177.493 176.505 0.988 RESID 69 (I): CA 64.525 64.525 63.409 1.116 RESID 69 (I): CB 37.602 37.602 37.971 -0.368 RESID 69 (I): H 8.452 8.452 8.598 -0.146 RESID 70 (A): N 122.217 122.217 121.667 0.550 RESID 70 (A): HA 3.964 3.964 4.036 -0.072 RESID 70 (A): C 179.564 179.564 179.428 0.136 RESID 70 (A): CA 55.603 55.603 55.298 0.305 RESID 70 (A): CB 18.255 18.255 18.212 0.043 RESID 70 (A): H 8.286 8.286 8.632 -0.346 RESID 71 (Q): N 116.578 116.578 118.851 -2.273 RESID 71 (Q): HA 3.954 3.954 4.040 -0.086 RESID 71 (Q): CA 59.229 59.229 59.134 0.095 RESID 71 (Q): CB 28.648 28.648 28.405 0.243 RESID 71 (Q): H 7.934 7.934 7.968 -0.034 RESID 72 (Y): N 120.219 120.219 120.893 -0.674 RESID 72 (Y): HA 4.191 4.191 4.270 -0.079 RESID 72 (Y): C 179.414 179.414 178.793 0.621 RESID 72 (Y): CA 61.653 61.653 61.243 0.410 RESID 72 (Y): CB 38.376 38.376 38.308 0.068 RESID 72 (Y): H 8.240 8.240 7.967 0.273 RESID 73 (F): N 118.274 118.274 119.869 -1.595 RESID 73 (F): HA 4.168 4.168 4.173 -0.005 RESID 73 (F): C 177.647 177.647 177.149 0.498 RESID 73 (F): CA 61.315 61.315 61.349 -0.034 RESID 73 (F): CB 38.365 38.365 39.285 -0.920 RESID 73 (F): H 8.366 8.366 8.608 -0.242 RESID 74 (A): N 121.474 121.474 120.890 0.584 RESID 74 (A): HA 3.861 3.861 3.983 -0.122 RESID 74 (A): C 179.197 179.197 179.341 -0.144 RESID 74 (A): CA 55.902 55.902 55.295 0.607 RESID 74 (A): CB 18.689 18.689 18.257 0.432 RESID 74 (A): H 8.576 8.576 8.221 0.355 RESID 75 (S): N 111.824 111.824 113.398 -1.574 RESID 75 (S): HA 4.009 4.009 4.060 -0.051 RESID 75 (S): CA 63.448 63.448 61.364 2.084 RESID 75 (S): H 8.232 8.232 8.452 -0.220 RESID 76 (T): N 115.733 115.733 119.152 -3.419 RESID 76 (T): HA 3.444 3.444 4.008 -0.564 RESID 76 (T): C 176.476 176.476 176.103 0.373 RESID 76 (T): CA 67.971 67.971 66.989 0.982 RESID 76 (T): H 8.184 8.184 7.560 0.624 RESID 77 (M): N 119.747 119.747 121.628 -1.881 RESID 77 (M): HA 4.054 4.054 4.030 0.024 RESID 77 (M): CA 59.326 59.326 58.917 0.409 RESID 77 (M): CB 31.995 31.995 32.195 -0.200 RESID 77 (M): H 8.169 8.169 7.426 0.743 RESID 78 (I): N 119.328 119.328 119.813 -0.485 RESID 78 (I): HA 3.478 3.478 3.655 -0.177 RESID 78 (I): CA 65.845 65.845 65.286 0.559 RESID 78 (I): CB 37.387 37.387 37.731 -0.344 RESID 78 (I): H 8.203 8.203 7.424 0.779 RESID 79 (I): N 119.686 119.686 119.708 -0.022 RESID 79 (I): HA 3.686 3.686 3.829 -0.143 RESID 79 (I): C 178.115 178.115 177.951 0.164 RESID 79 (I): CA 66.007 66.007 64.747 1.260 RESID 79 (I): CB 37.386 37.386 38.400 -1.014 RESID 79 (I): H 8.162 8.162 7.397 0.765 RESID 80 (V): N 118.126 118.126 118.801 -0.675 RESID 80 (V): HA 3.675 3.675 3.850 -0.175 RESID 80 (V): CA 67.149 67.149 66.317 0.832 RESID 80 (V): CB 31.511 31.511 30.773 0.738 RESID 80 (V): H 8.425 8.425 8.558 -0.133 RESID 81 (G): N 107.212 107.212 108.625 -1.413 RESID 81 (G): C 174.948 174.948 176.201 -1.253 RESID 81 (G): CA 48.004 48.004 47.124 0.880 RESID 81 (G): H 8.672 8.672 7.980 0.692 RESID 82 (L): N 120.130 120.130 120.605 -0.475 RESID 82 (L): HA 4.027 4.027 3.929 0.098 RESID 82 (L): C 178.413 178.413 179.055 -0.642 RESID 82 (L): CA 58.221 58.221 57.490 0.731 RESID 82 (L): CB 42.275 42.275 41.420 0.855 RESID 82 (L): H 8.692 8.692 7.679 1.013 RESID 83 (S): N 115.749 115.749 115.473 0.276 RESID 83 (S): HA 4.034 4.034 4.129 -0.095 RESID 83 (S): CA 63.693 63.693 61.963 1.730 RESID 83 (S): H 8.132 8.132 7.521 0.611 RESID 84 (V): N 121.493 121.493 121.031 0.462 RESID 84 (V): HA 3.558 3.558 3.770 -0.212 RESID 84 (V): CA 67.677 67.677 66.030 1.647 RESID 84 (V): H 8.689 8.689 7.386 1.303 RESID 85 (V): N 116.720 116.720 118.932 -2.212 RESID 85 (V): HA 3.441 3.441 3.595 -0.154 RESID 85 (V): C 177.476 177.476 177.927 -0.451 RESID 85 (V): CA 67.544 67.544 66.507 1.037 RESID 85 (V): CB 31.383 31.383 31.271 0.112 RESID 85 (V): H 8.454 8.454 7.226 1.228 RESID 86 (V): N 118.694 118.694 118.808 -0.114 RESID 86 (V): HA 3.358 3.358 3.607 -0.249 RESID 86 (V): C 177.915 177.915 177.905 0.010 RESID 86 (V): CA 67.618 67.618 65.866 1.752 RESID 86 (V): CB 31.823 31.823 31.076 0.747 RESID 86 (V): H 7.899 7.899 7.480 0.419 RESID 87 (T): N 115.939 115.939 113.543 2.396 RESID 87 (T): HA 3.614 3.614 3.802 -0.188 RESID 87 (T): C 175.144 175.144 176.549 -1.405 RESID 87 (T): CA 68.841 68.841 66.150 2.691 RESID 87 (T): H 7.771 7.771 7.482 0.289 RESID 88 (V): N 119.727 119.727 120.996 -1.269 RESID 88 (V): HA 3.510 3.510 3.670 -0.160 RESID 88 (V): C 177.125 177.125 177.585 -0.460 RESID 88 (V): CA 67.571 67.571 66.388 1.183 RESID 88 (V): CB 31.587 31.587 31.540 0.047 RESID 88 (V): H 8.106 8.106 7.450 0.656 RESID 89 (I): N 119.106 119.106 119.178 -0.072 RESID 89 (I): HA 3.971 3.971 3.792 0.179 RESID 89 (I): C 177.874 177.874 178.178 -0.304 RESID 89 (I): CA 64.454 64.454 63.415 1.039 RESID 89 (I): CB 37.881 37.881 36.338 1.543 RESID 89 (I): H 8.406 8.406 7.461 0.945 RESID 90 (V): N 118.919 118.919 120.081 -1.162 RESID 90 (V): HA 3.825 3.825 3.641 0.184 RESID 90 (V): CA 64.469 64.469 66.471 -2.002 RESID 90 (V): H 8.144 8.144 7.406 0.738 RESID 91 (L): N 120.214 120.214 121.465 -1.251 RESID 91 (L): HA 4.276 4.276 4.106 0.170 RESID 91 (L): CA 56.450 56.450 57.910 -1.460 RESID 91 (L): CB 42.156 42.156 41.814 0.342 RESID 91 (L): H 8.103 8.103 7.483 0.620 RESID 92 (Q): HA 4.218 4.218 4.152 0.066 RESID 92 (Q): C 175.901 175.901 178.184 -2.283 RESID 92 (Q): CA 57.581 57.581 58.663 -1.082 RESID 92 (Q): CB 29.610 29.610 28.695 0.915 RESID 93 (Y): N 119.718 119.718 118.626 1.092 RESID 93 (Y): HA 4.349 4.349 4.365 -0.016 RESID 93 (Y): C 176.629 176.629 176.693 -0.064 RESID 93 (Y): CA 59.972 59.972 60.226 -0.254 RESID 93 (Y): CB 39.004 39.004 39.364 -0.359 RESID 93 (Y): H 8.100 8.100 7.564 0.536 RESID 94 (H): N 122.371 122.371 115.995 6.376 RESID 94 (H): HA 4.572 4.572 4.772 -0.200 RESID 94 (H): CA 56.222 56.222 55.137 1.085 RESID 94 (H): CB 29.778 29.778 30.382 -0.604 RESID 94 (H): H 8.060 8.060 8.478 -0.418 RESID 95 (H): N 121.349 121.349 122.852 -1.503 RESID 95 (H): HA 4.550 4.550 4.720 -0.170 RESID 95 (H): CA 56.096 56.096 55.459 0.638 RESID 95 (H): CB 29.769 29.769 30.878 -1.109 RESID 95 (H): H 8.232 8.232 8.628 -0.396 RESID 96 (H): HA 4.558 4.558 4.582 -0.024 RESID 96 (H): C 173.576 173.576 174.211 -0.635 RESID 96 (H): CA 55.461 55.461 55.352 0.109 RESID 96 (H): CB 29.778 29.778 31.891 -2.113 RESID 97 (D): N 123.696 123.696 121.328 2.368 RESID 97 (D): HA 4.826 4.826 4.851 -0.025 RESID 97 (D): CA 52.867 52.867 51.716 1.151 RESID 97 (D): CB 41.132 41.132 41.010 0.122 RESID 97 (D): H 8.285 8.285 8.625 -0.340 RESID 98 (P): HA 4.370 4.370 4.512 -0.142 RESID 98 (P): C 176.796 176.796 176.337 0.459 RESID 98 (P): CA 64.012 64.012 63.290 0.722 RESID 98 (P): CB 31.823 31.823 31.906 -0.083 RESID 99 (D): N 119.137 119.137 122.759 -3.622 RESID 99 (D): HA 4.601 4.601 4.616 -0.015 RESID 99 (D): C 176.763 176.763 176.022 0.741 RESID 99 (D): CA 54.341 54.341 54.426 -0.085 RESID 99 (D): CB 41.050 41.050 41.552 -0.502 RESID 99 (D): H 8.259 8.259 8.264 -0.005 RESID 100 (G): N 108.744 108.744 111.079 -2.335 RESID 100 (G): C 175.056 175.056 174.618 0.438 RESID 100 (G): CA 45.867 45.867 44.351 1.516 RESID 100 (G): H 8.155 8.155 8.337 -0.182 RESID 101 (G): N 108.800 108.800 107.054 1.746 RESID 101 (G): C 174.526 174.526 174.085 0.441 RESID 101 (G): CA 45.784 45.784 44.825 0.959 RESID 101 (G): H 8.317 8.317 8.199 0.118 RESID 102 (E): N 120.334 120.334 121.634 -1.300 RESID 102 (E): HA 4.295 4.295 4.453 -0.158 RESID 102 (E): C 177.160 177.160 176.513 0.647 RESID 102 (E): CA 56.936 56.936 55.971 0.965 RESID 102 (E): CB 30.003 30.003 29.447 0.556 RESID 102 (E): H 8.355 8.355 8.798 -0.443 RESID 103 (G): N 109.395 109.395 107.880 1.515 RESID 103 (G): C 174.905 174.905 173.467 1.438 RESID 103 (G): CA 45.673 45.673 44.672 1.001 RESID 103 (G): H 8.446 8.446 8.030 0.416 RESID 104 (G): N 108.542 108.542 107.170 1.372 RESID 104 (G): C 174.905 174.905 173.148 1.757 RESID 104 (G): CA 45.641 45.641 45.949 -0.308 RESID 104 (G): H 8.235 8.235 8.036 0.199 RESID 105 (G): N 108.542 108.542 109.932 -1.390 RESID 105 (G): C 174.526 174.526 174.495 0.031 RESID 105 (G): CA 45.653 45.653 44.877 0.776 RESID 105 (G): H 8.235 8.235 8.062 0.173 RESID 106 (E): N 120.310 120.310 123.335 -3.025 RESID 106 (E): HA 4.251 4.251 4.267 -0.016 RESID 106 (E): C 177.363 177.363 177.926 -0.563 RESID 106 (E): CA 57.441 57.441 56.038 1.403 RESID 106 (E): CB 29.610 29.610 31.081 -1.471 RESID 106 (E): H 8.380 8.380 8.425 -0.045 RESID 107 (G): N 108.339 108.339 110.939 -2.600 RESID 107 (G): C 175.755 175.755 175.885 -0.130 RESID 107 (G): CA 46.427 46.427 47.099 -0.672 RESID 107 (G): H 8.317 8.317 8.783 -0.466 RESID 108 (I): N 120.595 120.595 122.289 -1.694 RESID 108 (I): HA 3.949 3.949 3.782 0.167 RESID 108 (I): C 176.816 176.816 177.819 -1.003 RESID 108 (I): CA 65.522 65.522 63.320 2.202 RESID 108 (I): CB 37.484 37.484 36.879 0.605 RESID 108 (I): H 8.099 8.099 8.029 0.070 RESID 109 (D): N 121.592 121.592 119.954 1.638 RESID 109 (D): HA 4.317 4.317 4.241 0.076 RESID 109 (D): C 176.972 176.972 178.994 -2.022 RESID 109 (D): CA 57.157 57.157 58.125 -0.968 RESID 109 (D): CB 39.868 39.868 40.026 -0.158 RESID 109 (D): H 8.234 8.234 8.105 0.129 RESID 110 (R): N 118.062 118.062 119.696 -1.634 RESID 110 (R): HA 4.014 4.014 4.095 -0.081 RESID 110 (R): C 176.625 176.625 178.685 -2.060 RESID 110 (R): CA 59.739 59.739 59.059 0.680 RESID 110 (R): CB 30.115 30.115 30.206 -0.091 RESID 110 (R): H 7.788 7.788 7.497 0.291 RESID 111 (L): N 120.157 120.157 120.786 -0.629 RESID 111 (L): HA 3.941 3.941 4.040 -0.099 RESID 111 (L): CA 58.442 58.442 58.405 0.037 RESID 111 (L): CB 41.974 41.974 41.769 0.205 RESID 111 (L): H 7.966 7.966 8.033 -0.067 RESID 112 (C): N 116.886 116.886 116.666 0.220 RESID 112 (C): HA 4.047 4.047 4.198 -0.151 RESID 112 (C): C 177.817 177.817 177.190 0.627 RESID 112 (C): CA 64.614 64.614 62.162 2.452 RESID 112 (C): CB 27.053 27.053 25.971 1.082 RESID 112 (C): H 8.405 8.405 7.699 0.706 RESID 113 (L): N 119.564 119.564 123.021 -3.457 RESID 113 (L): HA 4.059 4.059 3.810 0.249 RESID 113 (L): C 179.889 179.889 178.804 1.085 RESID 113 (L): CA 58.510 58.510 58.795 -0.285 RESID 113 (L): CB 41.909 41.909 41.956 -0.047 RESID 113 (L): H 8.165 8.165 7.886 0.279 RESID 114 (M): N 120.780 120.780 116.816 3.964 RESID 114 (M): HA 4.058 4.058 4.051 0.007 RESID 114 (M): C 178.998 178.998 178.158 0.840 RESID 114 (M): CA 59.512 59.512 59.275 0.237 RESID 114 (M): CB 31.952 31.952 32.392 -0.440 RESID 114 (M): H 8.487 8.487 7.590 0.897 RESID 115 (A): N 121.292 121.292 122.797 -1.505 RESID 115 (A): HA 3.991 3.991 4.079 -0.088 RESID 115 (A): C 177.967 177.967 179.768 -1.801 RESID 115 (A): CA 55.595 55.595 55.099 0.496 RESID 115 (A): CB 18.239 18.239 18.229 0.010 RESID 115 (A): H 8.650 8.650 7.564 1.086 RESID 116 (F): N 116.448 116.448 117.726 -1.278 RESID 116 (F): HA 4.160 4.160 4.242 -0.082 RESID 116 (F): C 178.156 178.156 177.402 0.754 RESID 116 (F): CA 61.427 61.427 60.170 1.257 RESID 116 (F): CB 38.386 38.386 39.233 -0.846 RESID 116 (F): H 8.643 8.643 8.669 -0.026 RESID 117 (S): N 117.735 117.735 116.574 1.161 RESID 117 (S): HA 4.106 4.106 4.082 0.024 RESID 117 (S): C 176.592 176.592 176.679 -0.087 RESID 117 (S): CA 63.216 63.216 62.628 0.588 RESID 117 (S): H 7.820 7.820 7.760 0.060 RESID 118 (V): N 123.351 123.351 121.207 2.144 RESID 118 (V): HA 3.589 3.589 3.703 -0.114 RESID 118 (V): C 178.998 178.998 177.014 1.984 RESID 118 (V): CA 67.572 67.572 65.558 2.014 RESID 118 (V): CB 31.791 31.791 31.510 0.281 RESID 118 (V): H 8.564 8.564 7.653 0.911 RESID 119 (F): N 121.439 121.439 120.102 1.337 RESID 119 (F): HA 4.031 4.031 3.981 0.050 RESID 119 (F): CA 61.672 61.672 62.150 -0.478 RESID 119 (F): CB 38.397 38.397 38.386 0.011 RESID 119 (F): H 8.683 8.683 7.762 0.921 RESID 120 (T): HA 3.727 3.727 3.910 -0.183 RESID 120 (T): C 176.743 176.743 176.402 0.341 RESID 120 (T): CA 68.301 68.301 65.971 2.330 RESID 121 (I): N 118.724 118.724 122.151 -3.427 RESID 121 (I): HA 3.587 3.587 3.640 -0.053 RESID 121 (I): C 176.625 176.625 177.791 -1.166 RESID 121 (I): CA 65.501 65.501 65.551 -0.050 RESID 121 (I): CB 37.452 37.452 37.733 -0.281 RESID 121 (I): H 8.021 8.021 7.232 0.789 RESID 122 (I): N 119.435 119.435 119.406 0.029 RESID 122 (I): HA 3.620 3.620 3.622 -0.002 RESID 122 (I): C 177.540 177.540 177.917 -0.377 RESID 122 (I): CA 65.522 65.522 64.710 0.812 RESID 122 (I): CB 37.441 37.441 37.474 -0.032 RESID 122 (I): H 7.894 7.894 8.436 -0.542 RESID 123 (C): N 116.809 116.809 118.831 -2.022 RESID 123 (C): HA 3.885 3.885 3.824 0.061 RESID 123 (C): C 177.425 177.425 176.389 1.036 RESID 123 (C): CA 64.121 64.121 64.733 -0.612 RESID 123 (C): CB 26.940 26.940 27.249 -0.309 RESID 123 (C): H 8.206 8.206 7.687 0.519 RESID 124 (T): N 115.712 115.712 115.304 0.408 RESID 124 (T): HA 3.710 3.710 3.857 -0.147 RESID 124 (T): CA 68.236 68.236 66.413 1.823 RESID 124 (T): H 7.901 7.901 7.666 0.235 RESID 125 (I): N 118.755 118.755 119.171 -0.416 RESID 125 (I): HA 3.717 3.717 3.919 -0.202 RESID 125 (I): CA 65.759 65.759 62.114 3.645 RESID 125 (I): CB 37.623 37.623 36.640 0.983 RESID 125 (I): H 7.939 7.939 7.455 0.484 RESID 126 (G): N 105.948 105.948 109.613 -3.665 RESID 126 (G): C 175.794 175.794 175.853 -0.059 RESID 126 (G): CA 46.427 46.427 47.264 -0.837 RESID 126 (G): H 8.383 8.383 7.964 0.419 RESID 127 (I): N 120.859 120.859 117.591 3.268 RESID 127 (I): HA 3.959 3.959 3.608 0.351 RESID 127 (I): C 177.090 177.090 177.178 -0.088 RESID 127 (I): CA 63.120 63.120 63.294 -0.174 RESID 127 (I): CB 37.742 37.742 37.595 0.147 RESID 127 (I): H 8.095 8.095 7.402 0.693 RESID 128 (L): N 122.601 122.601 121.978 0.623 RESID 128 (L): HA 4.118 4.118 3.934 0.184 RESID 128 (L): C 178.269 178.269 178.528 -0.259 RESID 128 (L): CA 57.521 57.521 57.779 -0.258 RESID 128 (L): CB 42.130 42.130 42.419 -0.289 RESID 128 (L): H 8.373 8.373 7.297 1.076 RESID 129 (M): N 116.856 116.856 115.301 1.555 RESID 129 (M): HA 4.117 4.117 4.193 -0.076 RESID 129 (M): C 176.393 176.393 178.299 -1.906 RESID 129 (M): CA 57.183 57.183 57.115 0.068 RESID 129 (M): H 7.992 7.992 7.933 0.059 RESID 130 (S): N 112.314 112.314 114.239 -1.925 RESID 130 (S): HA 4.407 4.407 4.336 0.071 RESID 130 (S): C 173.598 173.598 174.099 -0.501 RESID 130 (S): CA 59.453 59.453 60.036 -0.583 RESID 130 (S): CB 63.992 63.992 63.757 0.235 RESID 130 (S): H 7.511 7.511 7.875 -0.364 RESID 131 (A): N 124.666 124.666 122.972 1.694 RESID 131 (A): HA 4.471 4.471 4.692 -0.221 RESID 131 (A): CA 51.231 51.231 49.308 1.923 RESID 131 (A): CB 18.419 18.419 19.112 -0.693 RESID 131 (A): H 7.704 7.704 7.328 0.376 RESID 132 (P): HA 4.401 4.401 4.541 -0.140 RESID 132 (P): C 176.530 176.530 175.850 0.680 RESID 132 (P): CA 64.164 64.164 62.153 2.011 RESID 132 (P): CB 31.192 31.192 32.421 -1.229 RESID 133 (N): N 114.774 114.774 117.765 -2.991 RESID 133 (N): HA 4.534 4.534 4.833 -0.299 RESID 133 (N): C 175.456 175.456 175.422 0.034 RESID 133 (N): CA 54.058 54.058 52.328 1.730 RESID 133 (N): CB 38.435 38.435 40.293 -1.858 RESID 133 (N): H 8.180 8.180 8.451 -0.271 RESID 134 (F): N 118.679 118.679 121.217 -2.538 RESID 134 (F): HA 4.538 4.538 4.277 0.261 RESID 134 (F): C 175.080 175.080 176.311 -1.231 RESID 134 (F): CA 58.653 58.653 59.795 -1.142 RESID 134 (F): CB 39.594 39.594 39.447 0.148 RESID 134 (F): H 7.953 7.953 8.593 -0.640 RESID 135 (V): N 115.300 115.300 118.987 -3.687 RESID 135 (V): HA 4.063 4.063 4.260 -0.197 RESID 135 (V): C 174.837 174.837 174.994 -0.157 RESID 135 (V): CA 62.330 62.330 61.743 0.587 RESID 135 (V): CB 32.947 32.947 32.815 0.132 RESID 135 (V): H 7.556 7.556 7.763 -0.207 RESID 136 (E): N 121.084 121.084 126.008 -4.924 RESID 136 (E): HA 4.281 4.281 4.480 -0.199 RESID 136 (E): C 174.971 174.971 175.864 -0.893 RESID 136 (E): CA 56.302 56.302 55.979 0.323 RESID 136 (E): CB 29.836 29.836 30.777 -0.941 RESID 136 (E): H 7.851 7.851 8.601 -0.750 N HA C CA CB H RESID 6 (E): 0.249 -0.187 -0.725 0.407 0.708 -0.792 RESID 7 (L): -2.100 0.028 -0.539 0.245 -0.112 0.174 RESID 8 (Y): -0.112 0.093 -0.030 -1.657 0.284 0.367 RESID 9 (Y): 0.150 0.071 -0.380 -1.239 0.313 -0.422 RESID 10 (G): -0.450 ----- -0.834 0.197 ----- 0.369 RESID 11 (L): -1.592 0.025 -0.703 0.034 0.019 0.968 RESID 12 (N): -1.886 -0.116 -1.937 0.214 1.035 -0.220 RESID 13 (L): -2.572 0.316 -0.484 -0.267 -0.355 -0.390 RESID 14 (L): 0.574 0.176 ----- -1.319 0.259 0.406 RESID 15 (I): 2.643 -0.292 ----- -1.135 2.348 0.210 RESID 16 (P): ----- -0.229 -1.365 0.962 0.176 ----- RESID 17 (C): -4.906 -0.162 0.399 1.677 0.269 -0.294 RESID 18 (V): 1.851 -0.172 ----- 0.600 -0.153 0.478 RESID 19 (L): -0.178 -0.046 -0.184 -0.108 0.176 0.710 RESID 20 (I): -1.788 0.074 -1.548 -0.305 0.125 -0.267 RESID 21 (S): 0.334 -0.093 0.134 2.019 ----- 0.151 RESID 22 (A): -2.042 -0.074 ----- 0.966 0.012 0.220 RESID 23 (L): ----- 0.022 ----- 0.502 ----- ----- RESID 24 (A): -1.957 -0.096 -0.724 0.659 0.248 0.576 RESID 25 (L): -2.792 0.023 0.083 0.887 -0.184 0.480 RESID 26 (L): -7.305 -0.011 -0.776 -0.252 0.084 0.583 RESID 27 (V): -3.694 -0.220 ----- 0.366 0.322 0.307 RESID 28 (F): -2.388 0.057 -1.449 -0.046 -0.039 0.203 RESID 29 (L): -0.751 0.173 0.486 -1.387 -0.702 0.266 RESID 30 (L): 1.598 -0.213 ----- 2.450 0.031 0.162 RESID 31 (P): ----- 0.047 0.133 1.140 0.661 ----- RESID 32 (A): -3.476 -0.007 -0.052 1.500 -1.404 0.390 RESID 33 (D): 0.171 -0.059 -1.114 -1.016 -0.301 -0.491 RESID 34 (S): 0.396 0.002 0.711 0.526 -0.195 0.259 RESID 35 (G): 1.332 ----- 0.787 1.780 ----- 0.800 RESID 36 (E): -0.955 0.015 ----- -1.060 -0.214 -0.265 RESID 37 (K): 5.067 -0.213 ----- -0.752 -0.079 -0.022 RESID 38 (I): -2.882 0.041 ----- 0.287 0.062 0.526 RESID 39 (S): 0.062 -0.090 -0.892 1.878 ----- 0.638 RESID 40 (L): 1.321 -0.167 -0.381 1.255 0.432 0.518 RESID 41 (G): -1.997 ----- ----- 0.759 ----- 0.635 RESID 42 (I): ----- -0.248 ----- 1.333 ----- ----- RESID 43 (T): -0.405 -0.441 -0.611 1.782 ----- 0.448 RESID 44 (V): 3.908 -0.318 0.508 1.674 0.490 -0.094 RESID 45 (L): -2.376 -0.056 1.730 0.588 0.202 0.333 RESID 46 (L): 1.592 0.040 -0.264 0.397 0.278 0.799 RESID 47 (S): 0.799 -0.250 ----- 2.319 0.101 0.448 RESID 48 (L): ----- -0.461 -0.081 0.709 -0.403 ----- RESID 49 (T): 1.269 -0.327 -0.916 2.124 ----- 0.390 RESID 50 (V): -1.935 -0.203 -0.498 0.827 -0.056 0.604 RESID 51 (F): -1.206 -0.078 -0.330 -0.023 ----- 0.645 RESID 52 (M): -4.155 -0.069 0.420 -0.753 -0.889 -0.114 RESID 53 (L): -0.114 -0.106 -0.908 0.088 0.557 0.396 RESID 54 (L): -1.957 -0.010 -0.672 -0.569 -0.070 0.549 RESID 55 (V): 1.270 -0.210 -0.404 0.760 1.105 0.330 RESID 56 (A): -2.370 -0.202 0.496 0.512 0.230 0.153 RESID 57 (E): -5.269 0.109 -1.382 -1.662 -0.225 -0.012 RESID 58 (I): -0.573 0.137 -1.242 -0.284 0.516 0.237 RESID 59 (M): 0.243 0.046 ----- 1.552 1.702 0.217 RESID 60 (P): ----- -0.018 0.997 0.697 -1.099 ----- RESID 61 (S): -2.047 -0.267 1.519 0.344 0.651 -0.216 RESID 62 (T): -1.939 -0.101 0.268 1.050 ----- 0.532 RESID 63 (S): 1.301 0.218 -0.947 -1.307 0.876 -0.261 RESID 64 (D): 1.225 -0.282 0.157 1.240 0.698 -0.138 RESID 65 (S): -3.601 -0.112 -0.406 0.282 -0.504 0.035 RESID 66 (S): 0.286 0.405 ----- -0.359 0.787 -0.336 RESID 67 (P): ----- -0.218 0.850 0.864 -1.355 ----- RESID 68 (S): -4.481 -0.059 -0.523 -1.129 -0.246 -0.430 RESID 69 (I): -0.284 -0.140 0.988 1.116 -0.368 -0.146 RESID 70 (A): 0.550 -0.072 0.136 0.305 0.043 -0.346 RESID 71 (Q): -2.273 -0.086 ----- 0.095 0.243 -0.034 RESID 72 (Y): -0.674 -0.079 0.621 0.410 0.068 0.273 RESID 73 (F): -1.595 -0.005 0.498 -0.034 -0.920 -0.242 RESID 74 (A): 0.584 -0.122 -0.144 0.607 0.432 0.355 RESID 75 (S): -1.574 -0.051 ----- 2.084 ----- -0.220 RESID 76 (T): -3.419 -0.564 0.373 0.982 ----- 0.624 RESID 77 (M): -1.881 0.024 ----- 0.409 -0.200 0.743 RESID 78 (I): -0.485 -0.177 ----- 0.559 -0.344 0.779 RESID 79 (I): -0.022 -0.143 0.164 1.260 -1.014 0.765 RESID 80 (V): -0.675 -0.175 ----- 0.832 0.738 -0.133 RESID 81 (G): -1.413 ----- -1.253 0.880 ----- 0.692 RESID 82 (L): -0.475 0.098 -0.642 0.731 0.855 1.013 RESID 83 (S): 0.276 -0.095 ----- 1.730 ----- 0.611 RESID 84 (V): 0.462 -0.212 ----- 1.647 ----- 1.303 RESID 85 (V): -2.212 -0.154 -0.451 1.037 0.112 1.228 RESID 86 (V): -0.114 -0.249 0.010 1.752 0.747 0.419 RESID 87 (T): 2.396 -0.188 -1.405 2.691 ----- 0.289 RESID 88 (V): -1.269 -0.160 -0.460 1.183 0.047 0.656 RESID 89 (I): -0.072 0.179 -0.304 1.039 1.543 0.945 RESID 90 (V): -1.162 0.184 ----- -2.002 ----- 0.738 RESID 91 (L): -1.251 0.170 ----- -1.460 0.342 0.620 RESID 92 (Q): ----- 0.066 -2.283 -1.082 0.915 ----- RESID 93 (Y): 1.092 -0.016 -0.064 -0.254 -0.359 0.536 RESID 94 (H): 6.376 -0.200 ----- 1.085 -0.604 -0.418 RESID 95 (H): -1.503 -0.170 ----- 0.638 -1.109 -0.396 RESID 96 (H): ----- -0.024 -0.635 0.109 -2.113 ----- RESID 97 (D): 2.368 -0.025 ----- 1.151 0.122 -0.340 RESID 98 (P): ----- -0.142 0.459 0.722 -0.083 ----- RESID 99 (D): -3.622 -0.015 0.741 -0.085 -0.502 -0.005 RESID 100 (G): -2.335 ----- 0.438 1.516 ----- -0.182 RESID 101 (G): 1.746 ----- 0.441 0.959 ----- 0.118 RESID 102 (E): -1.300 -0.158 0.647 0.965 0.556 -0.443 RESID 103 (G): 1.515 ----- 1.438 1.001 ----- 0.416 RESID 104 (G): 1.372 ----- 1.757 -0.308 ----- 0.199 RESID 105 (G): -1.390 ----- 0.031 0.776 ----- 0.173 RESID 106 (E): -3.025 -0.016 -0.563 1.403 -1.471 -0.045 RESID 107 (G): -2.600 ----- -0.130 -0.672 ----- -0.466 RESID 108 (I): -1.694 0.167 -1.003 2.202 0.605 0.070 RESID 109 (D): 1.638 0.076 -2.022 -0.968 -0.158 0.129 RESID 110 (R): -1.634 -0.081 -2.060 0.680 -0.091 0.291 RESID 111 (L): -0.629 -0.099 ----- 0.037 0.205 -0.067 RESID 112 (C): 0.220 -0.151 0.627 2.452 1.082 0.706 RESID 113 (L): -3.457 0.249 1.085 -0.285 -0.047 0.279 RESID 114 (M): 3.964 0.007 0.840 0.237 -0.440 0.897 RESID 115 (A): -1.505 -0.088 -1.801 0.496 0.010 1.086 RESID 116 (F): -1.278 -0.082 0.754 1.257 -0.846 -0.026 RESID 117 (S): 1.161 0.024 -0.087 0.588 ----- 0.060 RESID 118 (V): 2.144 -0.114 1.984 2.014 0.281 0.911 RESID 119 (F): 1.337 0.050 ----- -0.478 0.011 0.921 RESID 120 (T): ----- -0.183 0.341 2.330 ----- ----- RESID 121 (I): -3.427 -0.053 -1.166 -0.050 -0.281 0.789 RESID 122 (I): 0.029 -0.002 -0.377 0.812 -0.032 -0.542 RESID 123 (C): -2.022 0.061 1.036 -0.612 -0.309 0.519 RESID 124 (T): 0.408 -0.147 ----- 1.823 ----- 0.235 RESID 125 (I): -0.416 -0.202 ----- 3.645 0.983 0.484 RESID 126 (G): -3.665 ----- -0.059 -0.837 ----- 0.419 RESID 127 (I): 3.268 0.351 -0.088 -0.174 0.147 0.693 RESID 128 (L): 0.623 0.184 -0.259 -0.258 -0.289 1.076 RESID 129 (M): 1.555 -0.076 -1.906 0.068 ----- 0.059 RESID 130 (S): -1.925 0.071 -0.501 -0.583 0.235 -0.364 RESID 131 (A): 1.694 -0.221 ----- 1.923 -0.693 0.376 RESID 132 (P): ----- -0.140 0.680 2.011 -1.229 ----- RESID 133 (N): -2.991 -0.299 0.034 1.730 -1.858 -0.271 RESID 134 (F): -2.538 0.261 -1.231 -1.142 0.148 -0.640 RESID 135 (V): -3.687 -0.197 -0.157 0.587 0.132 -0.207 RESID 136 (E): -4.924 -0.199 -0.893 0.323 -0.941 -0.750 DATA CS_STAT_INFO N RMS: 2.297 ppm Count: 120 Average Difference: 0.743 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 132 Average Difference: 0.052 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 100 Average Difference: 0.194 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 132 Average Difference: -0.523 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.696 ppm Count: 103 Average Difference: -0.019 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 120 Average Difference: -0.235 +/- 0.460 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.599 -1.568 RESID 5 (E): HA 4.023 4.023 4.023 -0.000 RESID 5 (E): C 178.676 178.676 178.549 0.127 RESID 5 (E): CA 59.308 59.308 59.227 0.081 RESID 5 (E): CB 29.905 29.905 29.353 0.552 RESID 5 (E): H 7.978 7.978 8.626 -0.648 RESID 6 (E): N 118.528 118.528 119.776 -1.248 RESID 6 (E): HA 4.033 4.033 4.230 -0.197 RESID 6 (E): C 178.335 178.335 178.612 -0.277 RESID 6 (E): CA 59.526 59.526 58.599 0.927 RESID 6 (E): CB 29.739 29.739 29.117 0.622 RESID 6 (E): H 8.159 8.159 8.665 -0.506 RESID 7 (L): N 119.046 119.046 121.236 -2.190 RESID 7 (L): HA 4.019 4.019 4.100 -0.081 RESID 7 (L): C 178.172 178.172 178.919 -0.747 RESID 7 (L): CA 58.024 58.024 57.692 0.332 RESID 7 (L): CB 41.907 41.907 42.165 -0.258 RESID 7 (L): H 7.859 7.859 7.648 0.211 RESID 8 (Y): N 117.575 117.575 116.935 0.640 RESID 8 (Y): HA 4.097 4.097 4.155 -0.058 RESID 8 (Y): C 177.996 177.996 178.142 -0.146 RESID 8 (Y): CA 60.965 60.965 61.326 -0.361 RESID 8 (Y): CB 38.223 38.223 37.775 0.448 RESID 8 (Y): H 7.983 7.983 8.773 -0.790 RESID 9 (Y): N 119.102 119.102 120.317 -1.215 RESID 9 (Y): HA 4.131 4.131 4.249 -0.118 RESID 9 (Y): C 178.111 178.111 177.817 0.294 RESID 9 (Y): CA 61.429 61.429 61.229 0.200 RESID 9 (Y): CB 38.322 38.322 38.678 -0.356 RESID 9 (Y): H 8.262 8.262 7.947 0.315 RESID 10 (G): N 105.758 105.758 107.023 -1.265 RESID 10 (G): C 175.281 175.281 175.907 -0.626 RESID 10 (G): CA 47.308 47.308 47.124 0.184 RESID 10 (G): H 8.395 8.395 8.061 0.334 RESID 11 (L): N 121.046 121.046 122.220 -1.174 RESID 11 (L): HA 4.029 4.029 3.948 0.081 RESID 11 (L): C 177.943 177.943 178.327 -0.384 RESID 11 (L): CA 58.259 58.259 58.202 0.057 RESID 11 (L): CB 41.896 41.896 41.893 0.003 RESID 11 (L): H 8.496 8.496 8.395 0.101 RESID 12 (N): N 115.257 115.257 116.434 -1.177 RESID 12 (N): HA 4.351 4.351 4.368 -0.017 RESID 12 (N): C 175.617 175.617 177.335 -1.718 RESID 12 (N): CA 56.044 56.044 55.538 0.506 RESID 12 (N): CB 39.643 39.643 38.202 1.441 RESID 12 (N): H 7.867 7.867 7.681 0.186 RESID 13 (L): N 115.485 115.485 117.671 -2.186 RESID 13 (L): HA 4.381 4.381 4.160 0.221 RESID 13 (L): C 177.603 177.603 177.922 -0.319 RESID 13 (L): CA 56.297 56.297 56.704 -0.407 RESID 13 (L): CB 42.221 42.221 42.236 -0.015 RESID 13 (L): H 7.405 7.405 7.400 0.005 RESID 14 (L): N 121.588 121.588 120.607 0.981 RESID 14 (L): HA 4.229 4.229 4.012 0.217 RESID 14 (L): CA 56.314 56.314 57.653 -1.339 RESID 14 (L): CB 42.156 42.156 41.583 0.573 RESID 14 (L): H 8.152 8.152 7.703 0.449 RESID 15 (I): N 124.062 124.062 121.106 2.956 RESID 15 (I): HA 3.505 3.505 3.766 -0.261 RESID 15 (I): CA 65.938 65.938 67.158 -1.220 RESID 15 (I): CB 37.441 37.441 35.184 2.257 RESID 15 (I): H 8.053 8.053 7.798 0.255 RESID 16 (P): HA 4.110 4.110 4.365 -0.255 RESID 16 (P): C 177.481 177.481 178.961 -1.480 RESID 16 (P): CA 66.636 66.636 65.781 0.855 RESID 16 (P): CB 31.007 31.007 31.122 -0.115 RESID 17 (C): N 113.246 113.246 117.912 -4.666 RESID 17 (C): HA 3.931 3.931 4.024 -0.093 RESID 17 (C): C 177.471 177.471 176.699 0.772 RESID 17 (C): CA 64.467 64.467 63.478 0.989 RESID 17 (C): CB 26.898 26.898 26.763 0.135 RESID 17 (C): H 7.212 7.212 7.561 -0.349 RESID 18 (V): N 121.584 121.584 119.751 1.833 RESID 18 (V): HA 3.549 3.549 3.851 -0.302 RESID 18 (V): CA 66.975 66.975 64.877 2.098 RESID 18 (V): CB 31.769 31.769 31.475 0.294 RESID 18 (V): H 8.430 8.430 7.976 0.454 RESID 19 (L): N 121.697 121.697 121.977 -0.280 RESID 19 (L): HA 3.958 3.958 3.943 0.015 RESID 19 (L): C 178.109 178.109 178.583 -0.474 RESID 19 (L): CA 58.271 58.271 58.436 -0.165 RESID 19 (L): CB 41.971 41.971 41.966 0.005 RESID 19 (L): H 8.236 8.236 7.539 0.697 RESID 20 (I): N 116.592 116.592 117.855 -1.263 RESID 20 (I): HA 3.617 3.617 3.551 0.066 RESID 20 (I): C 176.990 176.990 178.098 -1.108 RESID 20 (I): CA 65.162 65.162 65.596 -0.434 RESID 20 (I): CB 37.441 37.441 37.542 -0.101 RESID 20 (I): H 8.316 8.316 8.543 -0.227 RESID 21 (S): N 115.835 115.835 115.881 -0.046 RESID 21 (S): HA 4.054 4.054 4.043 0.011 RESID 21 (S): C 176.114 176.114 176.615 -0.501 RESID 21 (S): CA 63.600 63.600 62.027 1.573 RESID 21 (S): H 7.764 7.764 7.866 -0.102 RESID 22 (A): N 122.587 122.587 125.340 -2.753 RESID 22 (A): HA 3.957 3.957 4.070 -0.113 RESID 22 (A): CA 56.071 56.071 55.041 1.030 RESID 22 (A): CB 18.245 18.245 18.054 0.191 RESID 22 (A): H 8.242 8.242 7.704 0.538 RESID 23 (L): HA 3.934 3.934 3.971 -0.037 RESID 23 (L): CA 58.245 58.245 57.280 0.965 RESID 24 (A): N 119.601 119.601 121.606 -2.005 RESID 24 (A): HA 3.945 3.945 3.973 -0.028 RESID 24 (A): C 178.759 178.759 179.269 -0.510 RESID 24 (A): CA 55.452 55.452 54.894 0.558 RESID 24 (A): CB 18.309 18.309 18.512 -0.203 RESID 24 (A): H 8.324 8.324 8.141 0.183 RESID 25 (L): N 116.470 116.470 120.492 -4.022 RESID 25 (L): HA 3.955 3.955 4.157 -0.202 RESID 25 (L): C 178.370 178.370 178.452 -0.082 RESID 25 (L): CA 58.173 58.173 57.894 0.279 RESID 25 (L): CB 41.952 41.952 42.101 -0.149 RESID 25 (L): H 8.063 8.063 8.092 -0.029 RESID 26 (L): N 112.846 112.846 118.597 -5.751 RESID 26 (L): HA 4.048 4.048 4.065 -0.017 RESID 26 (L): C 178.264 178.264 178.637 -0.373 RESID 26 (L): CA 58.232 58.232 58.213 0.019 RESID 26 (L): CB 42.116 42.116 41.832 0.284 RESID 26 (L): H 8.096 8.096 7.623 0.473 RESID 27 (V): N 114.825 114.825 118.305 -3.480 RESID 27 (V): HA 3.560 3.560 3.848 -0.288 RESID 27 (V): CA 66.180 66.180 63.671 2.509 RESID 27 (V): CB 31.662 31.662 31.276 0.387 RESID 27 (V): H 7.901 7.901 7.240 0.661 RESID 28 (F): N 116.056 116.056 119.473 -3.417 RESID 28 (F): HA 4.268 4.268 4.091 0.177 RESID 28 (F): C 176.498 176.498 177.973 -1.475 RESID 28 (F): CA 60.731 60.731 62.050 -1.319 RESID 28 (F): CB 38.365 38.365 38.851 -0.486 RESID 28 (F): H 7.951 7.951 8.137 -0.186 RESID 29 (L): N 116.753 116.753 116.654 0.099 RESID 29 (L): HA 4.335 4.335 4.210 0.125 RESID 29 (L): C 176.971 176.971 176.449 0.522 RESID 29 (L): CA 55.598 55.598 56.666 -1.068 RESID 29 (L): CB 41.956 41.956 42.804 -0.848 RESID 29 (L): H 7.923 7.923 7.648 0.275 RESID 30 (L): N 119.945 119.945 117.810 2.135 RESID 30 (L): HA 4.419 4.419 4.757 -0.338 RESID 30 (L): CA 54.251 54.251 51.714 2.537 RESID 30 (L): CB 41.985 41.985 42.077 -0.092 RESID 30 (L): H 7.463 7.463 7.254 0.209 RESID 31 (P): HA 4.483 4.483 4.399 0.084 RESID 31 (P): C 176.353 176.353 176.012 0.341 RESID 31 (P): CA 63.133 63.133 62.340 0.793 RESID 31 (P): CB 31.189 31.189 30.584 0.605 RESID 32 (A): N 123.652 123.652 126.335 -2.683 RESID 32 (A): HA 4.242 4.242 4.556 -0.314 RESID 32 (A): C 177.196 177.196 176.200 0.996 RESID 32 (A): CA 52.857 52.857 51.013 1.844 RESID 32 (A): CB 19.335 19.335 21.801 -2.466 RESID 32 (A): H 8.195 8.195 7.508 0.687 RESID 33 (D): N 118.001 118.001 118.959 -0.958 RESID 33 (D): HA 4.553 4.553 4.839 -0.286 RESID 33 (D): C 176.625 176.625 176.234 0.391 RESID 33 (D): CA 54.352 54.352 54.367 -0.015 RESID 33 (D): CB 41.214 41.214 40.966 0.248 RESID 33 (D): H 8.239 8.239 8.435 -0.196 RESID 34 (S): N 115.720 115.720 116.060 -0.340 RESID 34 (S): HA 4.293 4.293 4.536 -0.243 RESID 34 (S): C 175.478 175.478 175.670 -0.192 RESID 34 (S): CA 60.288 60.288 59.924 0.364 RESID 34 (S): CB 63.500 63.500 64.303 -0.803 RESID 34 (S): H 8.172 8.172 8.479 -0.307 RESID 35 (G): N 109.872 109.872 109.594 0.278 RESID 35 (G): C 175.245 175.245 175.281 -0.036 RESID 35 (G): CA 46.463 46.463 45.019 1.444 RESID 35 (G): H 8.473 8.473 8.095 0.378 RESID 36 (E): N 121.668 121.668 120.660 1.008 RESID 36 (E): HA 4.185 4.185 4.004 0.181 RESID 36 (E): CA 58.361 58.361 58.689 -0.328 RESID 36 (E): CB 29.664 29.664 29.316 0.348 RESID 36 (E): H 8.240 8.240 8.751 -0.511 RESID 37 (K): N 124.380 124.380 119.423 4.957 RESID 37 (K): HA 3.934 3.934 4.089 -0.155 RESID 37 (K): CA 58.205 58.205 57.913 0.293 RESID 37 (K): CB 31.843 31.843 31.718 0.125 RESID 37 (K): H 8.433 8.433 8.371 0.062 RESID 38 (I): N 116.747 116.747 118.171 -1.424 RESID 38 (I): HA 3.696 3.696 3.703 -0.007 RESID 38 (I): CA 64.800 64.800 64.536 0.264 RESID 38 (I): CB 37.774 37.774 37.856 -0.082 RESID 38 (I): H 8.249 8.249 7.062 1.187 RESID 39 (S): N 115.805 115.805 115.187 0.618 RESID 39 (S): HA 4.027 4.027 4.112 -0.085 RESID 39 (S): C 176.123 176.123 176.856 -0.733 RESID 39 (S): CA 63.514 63.514 62.246 1.268 RESID 39 (S): H 8.136 8.136 8.207 -0.071 RESID 40 (L): N 121.327 121.327 121.012 0.315 RESID 40 (L): HA 3.966 3.966 4.322 -0.356 RESID 40 (L): C 178.392 178.392 178.204 0.188 RESID 40 (L): CA 58.256 58.256 56.958 1.298 RESID 40 (L): CB 41.909 41.909 41.692 0.217 RESID 40 (L): H 8.228 8.228 7.502 0.726 RESID 41 (G): N 107.044 107.044 108.313 -1.269 RESID 41 (G): CA 48.005 48.005 47.189 0.816 RESID 41 (G): H 8.482 8.482 7.513 0.969 RESID 42 (I): HA 3.661 3.661 4.017 -0.356 RESID 42 (I): CA 65.217 65.217 62.804 2.413 RESID 43 (T): N 117.322 117.322 117.691 -0.369 RESID 43 (T): HA 3.625 3.625 3.897 -0.272 RESID 43 (T): C 175.995 175.995 176.150 -0.155 RESID 43 (T): CA 68.666 68.666 67.102 1.564 RESID 43 (T): H 8.011 8.011 7.618 0.393 RESID 44 (V): N 123.833 123.833 120.506 3.327 RESID 44 (V): HA 3.569 3.569 4.027 -0.458 RESID 44 (V): C 178.191 178.191 176.991 1.200 RESID 44 (V): CA 67.248 67.248 64.192 3.056 RESID 44 (V): CB 31.576 31.576 31.500 0.076 RESID 44 (V): H 8.278 8.278 7.603 0.675 RESID 45 (L): N 118.865 118.865 121.705 -2.840 RESID 45 (L): HA 4.048 4.048 3.977 0.071 RESID 45 (L): C 180.075 180.075 178.488 1.587 RESID 45 (L): CA 58.717 58.717 58.602 0.115 RESID 45 (L): CB 41.974 41.974 41.945 0.029 RESID 45 (L): H 8.038 8.038 7.408 0.630 RESID 46 (L): N 120.099 120.099 117.279 2.820 RESID 46 (L): HA 3.982 3.982 4.056 -0.074 RESID 46 (L): C 178.433 178.433 178.562 -0.129 RESID 46 (L): CA 58.396 58.396 57.648 0.748 RESID 46 (L): CB 41.968 41.968 41.825 0.143 RESID 46 (L): H 8.887 8.887 8.408 0.479 RESID 47 (S): N 115.346 115.346 115.177 0.169 RESID 47 (S): HA 4.046 4.046 4.248 -0.202 RESID 47 (S): CA 63.653 63.653 61.282 2.371 RESID 47 (S): CB 63.274 63.274 63.203 0.071 RESID 47 (S): H 8.128 8.128 7.591 0.537 RESID 48 (L): HA 3.956 3.956 4.501 -0.545 RESID 48 (L): C 178.008 178.008 178.644 -0.636 RESID 48 (L): CA 58.397 58.397 57.878 0.519 RESID 48 (L): CB 41.888 41.888 41.087 0.801 RESID 49 (T): N 115.799 115.799 114.150 1.649 RESID 49 (T): HA 3.725 3.725 4.100 -0.375 RESID 49 (T): C 175.952 175.952 176.875 -0.923 RESID 49 (T): CA 68.782 68.782 66.106 2.676 RESID 49 (T): H 8.267 8.267 7.774 0.493 RESID 50 (V): N 118.667 118.667 121.147 -2.480 RESID 50 (V): HA 3.511 3.511 3.794 -0.283 RESID 50 (V): C 177.285 177.285 177.751 -0.466 RESID 50 (V): CA 67.360 67.360 66.199 1.161 RESID 50 (V): CB 31.662 31.662 31.321 0.341 RESID 50 (V): H 8.178 8.178 7.554 0.624 RESID 51 (F): N 118.529 118.529 119.125 -0.596 RESID 51 (F): HA 4.150 4.150 4.051 0.099 RESID 51 (F): C 177.051 177.051 177.709 -0.658 RESID 51 (F): CA 61.907 61.907 62.161 -0.254 RESID 51 (F): H 8.255 8.255 8.162 0.093 RESID 52 (M): N 116.331 116.331 119.797 -3.466 RESID 52 (M): HA 4.128 4.128 4.153 -0.025 RESID 52 (M): C 178.115 178.115 177.489 0.626 RESID 52 (M): CA 58.882 58.882 60.002 -1.120 RESID 52 (M): CB 31.930 31.930 32.919 -0.989 RESID 52 (M): H 8.408 8.408 8.845 -0.437 RESID 53 (L): N 119.984 119.984 120.175 -0.191 RESID 53 (L): HA 3.975 3.975 4.088 -0.113 RESID 53 (L): C 178.244 178.244 179.722 -1.478 RESID 53 (L): CA 58.144 58.144 57.695 0.449 RESID 53 (L): CB 42.116 42.116 40.617 1.499 RESID 53 (L): H 8.099 8.099 7.551 0.548 RESID 54 (L): N 118.145 118.145 119.978 -1.833 RESID 54 (L): HA 3.978 3.978 4.089 -0.111 RESID 54 (L): C 178.026 178.026 179.307 -1.281 RESID 54 (L): CA 58.259 58.259 58.204 0.055 RESID 54 (L): CB 42.116 42.116 40.910 1.206 RESID 54 (L): H 8.040 8.040 7.696 0.344 RESID 55 (V): N 117.236 117.236 115.168 2.068 RESID 55 (V): HA 3.422 3.422 3.810 -0.388 RESID 55 (V): C 177.370 177.370 177.940 -0.570 RESID 55 (V): CA 66.793 66.793 65.530 1.263 RESID 55 (V): CB 31.930 31.930 30.433 1.497 RESID 55 (V): H 8.061 8.061 7.555 0.506 RESID 56 (A): N 119.488 119.488 121.525 -2.037 RESID 56 (A): HA 3.953 3.953 4.195 -0.242 RESID 56 (A): C 178.769 178.769 178.355 0.414 RESID 56 (A): CA 54.712 54.712 54.411 0.301 RESID 56 (A): CB 18.659 18.659 18.574 0.085 RESID 56 (A): H 7.961 7.961 8.091 -0.130 RESID 57 (E): N 113.390 113.390 119.060 -5.670 RESID 57 (E): HA 4.263 4.263 4.169 0.094 RESID 57 (E): C 177.300 177.300 178.301 -1.001 RESID 57 (E): CA 57.203 57.203 58.619 -1.416 RESID 57 (E): CB 29.578 29.578 29.744 -0.166 RESID 57 (E): H 7.618 7.618 7.751 -0.133 RESID 58 (I): N 113.877 113.877 113.512 0.365 RESID 58 (I): HA 4.176 4.176 4.183 -0.007 RESID 58 (I): C 175.556 175.556 176.701 -1.145 RESID 58 (I): CA 61.911 61.911 62.321 -0.410 RESID 58 (I): CB 38.515 38.515 38.883 -0.368 RESID 58 (I): H 7.676 7.676 7.540 0.136 RESID 59 (M): N 120.029 120.029 121.426 -1.397 RESID 59 (M): HA 4.567 4.567 4.948 -0.381 RESID 59 (M): CA 54.317 54.317 52.167 2.150 RESID 59 (M): CB 33.005 33.005 33.730 -0.725 RESID 59 (M): H 7.640 7.640 7.503 0.137 RESID 60 (P): HA 4.465 4.465 4.545 -0.080 RESID 60 (P): C 176.874 176.874 176.272 0.602 RESID 60 (P): CA 63.525 63.525 62.562 0.963 RESID 60 (P): CB 31.232 31.232 32.332 -1.100 RESID 61 (S): N 115.199 115.199 119.688 -4.489 RESID 61 (S): HA 4.476 4.476 4.627 -0.151 RESID 61 (S): C 174.979 174.979 174.334 0.645 RESID 61 (S): CA 58.527 58.527 58.083 0.444 RESID 61 (S): CB 63.554 63.554 63.339 0.215 RESID 61 (S): H 8.313 8.313 8.450 -0.137 RESID 62 (T): N 114.342 114.342 119.755 -5.413 RESID 62 (T): HA 4.407 4.407 4.613 -0.206 RESID 62 (T): C 174.765 174.765 175.275 -0.510 RESID 62 (T): CA 61.995 61.995 61.759 0.236 RESID 62 (T): H 8.023 8.023 8.807 -0.784 RESID 63 (S): N 116.548 116.548 118.003 -1.455 RESID 63 (S): HA 4.404 4.404 4.632 -0.228 RESID 63 (S): C 174.351 174.351 173.075 1.276 RESID 63 (S): CA 58.748 58.748 58.328 0.420 RESID 63 (S): CB 63.992 63.992 64.411 -0.419 RESID 63 (S): H 8.190 8.190 8.173 0.017 RESID 64 (D): N 121.604 121.604 124.547 -2.943 RESID 64 (D): HA 4.504 4.504 4.461 0.043 RESID 64 (D): C 176.016 176.016 176.131 -0.115 RESID 64 (D): CA 54.587 54.587 54.906 -0.319 RESID 64 (D): CB 41.293 41.293 40.612 0.681 RESID 64 (D): H 8.166 8.166 8.820 -0.654 RESID 65 (S): N 114.720 114.720 115.943 -1.223 RESID 65 (S): HA 4.429 4.429 4.386 0.043 RESID 65 (S): C 174.398 174.398 174.285 0.113 RESID 65 (S): CA 58.612 58.612 58.698 -0.086 RESID 65 (S): CB 63.992 63.992 63.892 0.100 RESID 65 (S): H 8.022 8.022 8.261 -0.239 RESID 66 (S): N 117.939 117.939 116.451 1.488 RESID 66 (S): HA 4.684 4.684 4.304 0.380 RESID 66 (S): CA 57.401 57.401 58.042 -0.641 RESID 66 (S): CB 64.027 64.027 62.621 1.406 RESID 66 (S): H 8.149 8.149 7.916 0.233 RESID 67 (P): HA 4.373 4.373 4.455 -0.082 RESID 67 (P): C 177.094 177.094 175.936 1.158 RESID 67 (P): CA 63.920 63.920 63.033 0.887 RESID 67 (P): CB 31.275 31.275 32.710 -1.435 RESID 68 (S): N 115.315 115.315 118.349 -3.034 RESID 68 (S): HA 4.437 4.437 4.549 -0.112 RESID 68 (S): C 175.206 175.206 175.633 -0.427 RESID 68 (S): CA 58.830 58.830 58.611 0.219 RESID 68 (S): CB 63.768 63.768 64.233 -0.465 RESID 68 (S): H 8.083 8.083 8.382 -0.299 RESID 69 (I): N 122.021 122.021 123.172 -1.151 RESID 69 (I): HA 3.947 3.947 4.103 -0.156 RESID 69 (I): C 177.493 177.493 176.605 0.888 RESID 69 (I): CA 64.525 64.525 63.093 1.433 RESID 69 (I): CB 37.602 37.602 38.163 -0.561 RESID 69 (I): H 8.452 8.452 8.694 -0.242 RESID 70 (A): N 122.217 122.217 123.290 -1.073 RESID 70 (A): HA 3.964 3.964 4.049 -0.085 RESID 70 (A): C 179.564 179.564 179.429 0.135 RESID 70 (A): CA 55.603 55.603 55.392 0.212 RESID 70 (A): CB 18.255 18.255 17.972 0.283 RESID 70 (A): H 8.286 8.286 8.265 0.021 RESID 71 (Q): N 116.578 116.578 118.300 -1.722 RESID 71 (Q): HA 3.954 3.954 4.114 -0.160 RESID 71 (Q): CA 59.229 59.229 59.054 0.175 RESID 71 (Q): CB 28.648 28.648 28.262 0.387 RESID 71 (Q): H 7.934 7.934 8.463 -0.529 RESID 72 (Y): N 120.219 120.219 120.120 0.099 RESID 72 (Y): HA 4.191 4.191 4.094 0.097 RESID 72 (Y): C 179.414 179.414 178.125 1.289 RESID 72 (Y): CA 61.653 61.653 61.668 -0.015 RESID 72 (Y): CB 38.376 38.376 38.387 -0.011 RESID 72 (Y): H 8.240 8.240 7.775 0.465 RESID 73 (F): N 118.274 118.274 118.856 -0.582 RESID 73 (F): HA 4.168 4.168 4.194 -0.026 RESID 73 (F): C 177.647 177.647 177.386 0.261 RESID 73 (F): CA 61.315 61.315 61.219 0.096 RESID 73 (F): CB 38.365 38.365 39.212 -0.846 RESID 73 (F): H 8.366 8.366 8.461 -0.095 RESID 74 (A): N 121.474 121.474 121.420 0.054 RESID 74 (A): HA 3.861 3.861 3.999 -0.138 RESID 74 (A): C 179.197 179.197 179.605 -0.408 RESID 74 (A): CA 55.902 55.902 55.155 0.747 RESID 74 (A): CB 18.689 18.689 18.078 0.612 RESID 74 (A): H 8.576 8.576 8.080 0.496 RESID 75 (S): N 111.824 111.824 113.276 -1.452 RESID 75 (S): HA 4.009 4.009 4.105 -0.096 RESID 75 (S): CA 63.448 63.448 61.491 1.957 RESID 75 (S): H 8.232 8.232 8.372 -0.140 RESID 76 (T): N 115.733 115.733 117.000 -1.267 RESID 76 (T): HA 3.444 3.444 4.082 -0.638 RESID 76 (T): C 176.476 176.476 176.269 0.207 RESID 76 (T): CA 67.971 67.971 66.167 1.804 RESID 76 (T): H 8.184 8.184 7.476 0.708 RESID 77 (M): N 119.747 119.747 121.270 -1.523 RESID 77 (M): HA 4.054 4.054 4.134 -0.080 RESID 77 (M): CA 59.326 59.326 58.695 0.631 RESID 77 (M): CB 31.995 31.995 32.177 -0.182 RESID 77 (M): H 8.169 8.169 7.485 0.684 RESID 78 (I): N 119.328 119.328 120.189 -0.861 RESID 78 (I): HA 3.478 3.478 3.771 -0.293 RESID 78 (I): CA 65.845 65.845 64.219 1.626 RESID 78 (I): CB 37.387 37.387 36.597 0.790 RESID 78 (I): H 8.203 8.203 7.509 0.694 RESID 79 (I): N 119.686 119.686 119.791 -0.105 RESID 79 (I): HA 3.686 3.686 3.788 -0.102 RESID 79 (I): C 178.115 178.115 178.329 -0.214 RESID 79 (I): CA 66.007 66.007 64.640 1.367 RESID 79 (I): CB 37.386 37.386 38.109 -0.723 RESID 79 (I): H 8.162 8.162 7.396 0.766 RESID 80 (V): N 118.126 118.126 119.904 -1.778 RESID 80 (V): HA 3.675 3.675 3.732 -0.057 RESID 80 (V): CA 67.149 67.149 66.734 0.415 RESID 80 (V): CB 31.511 31.511 31.212 0.298 RESID 80 (V): H 8.425 8.425 8.383 0.042 RESID 81 (G): N 107.212 107.212 108.296 -1.084 RESID 81 (G): C 174.948 174.948 176.305 -1.357 RESID 81 (G): CA 48.004 48.004 47.460 0.544 RESID 81 (G): H 8.672 8.672 8.427 0.245 RESID 82 (L): N 120.130 120.130 120.404 -0.274 RESID 82 (L): HA 4.027 4.027 4.075 -0.048 RESID 82 (L): C 178.413 178.413 179.052 -0.639 RESID 82 (L): CA 58.221 58.221 57.597 0.624 RESID 82 (L): CB 42.275 42.275 41.578 0.697 RESID 82 (L): H 8.692 8.692 7.735 0.957 RESID 83 (S): N 115.749 115.749 114.080 1.669 RESID 83 (S): HA 4.034 4.034 4.311 -0.277 RESID 83 (S): CA 63.693 63.693 60.996 2.697 RESID 83 (S): H 8.132 8.132 7.619 0.513 RESID 84 (V): N 121.493 121.493 123.342 -1.849 RESID 84 (V): HA 3.558 3.558 3.831 -0.273 RESID 84 (V): CA 67.677 67.677 66.355 1.322 RESID 84 (V): H 8.689 8.689 7.979 0.710 RESID 85 (V): N 116.720 116.720 119.698 -2.978 RESID 85 (V): HA 3.441 3.441 3.773 -0.332 RESID 85 (V): C 177.476 177.476 177.660 -0.184 RESID 85 (V): CA 67.544 67.544 66.027 1.517 RESID 85 (V): CB 31.383 31.383 31.803 -0.420 RESID 85 (V): H 8.454 8.454 7.409 1.045 RESID 86 (V): N 118.694 118.694 118.564 0.130 RESID 86 (V): HA 3.358 3.358 3.757 -0.399 RESID 86 (V): C 177.915 177.915 177.448 0.467 RESID 86 (V): CA 67.618 67.618 66.097 1.521 RESID 86 (V): CB 31.823 31.823 31.661 0.162 RESID 86 (V): H 7.899 7.899 7.558 0.341 RESID 87 (T): N 115.939 115.939 114.603 1.336 RESID 87 (T): HA 3.614 3.614 4.147 -0.533 RESID 87 (T): C 175.144 175.144 176.423 -1.279 RESID 87 (T): CA 68.841 68.841 65.512 3.329 RESID 87 (T): H 7.771 7.771 7.693 0.078 RESID 88 (V): N 119.727 119.727 118.968 0.759 RESID 88 (V): HA 3.510 3.510 3.635 -0.125 RESID 88 (V): C 177.125 177.125 177.304 -0.179 RESID 88 (V): CA 67.571 67.571 65.800 1.771 RESID 88 (V): CB 31.587 31.587 30.940 0.647 RESID 88 (V): H 8.106 8.106 7.650 0.456 RESID 89 (I): N 119.106 119.106 120.936 -1.830 RESID 89 (I): HA 3.971 3.971 3.922 0.049 RESID 89 (I): C 177.874 177.874 178.322 -0.448 RESID 89 (I): CA 64.454 64.454 63.488 0.966 RESID 89 (I): CB 37.881 37.881 36.783 1.098 RESID 89 (I): H 8.406 8.406 7.416 0.990 RESID 90 (V): N 118.919 118.919 119.135 -0.216 RESID 90 (V): HA 3.825 3.825 3.824 0.001 RESID 90 (V): CA 64.469 64.469 66.413 -1.944 RESID 90 (V): H 8.144 8.144 7.667 0.477 RESID 91 (L): N 120.214 120.214 120.541 -0.327 RESID 91 (L): HA 4.276 4.276 3.936 0.340 RESID 91 (L): CA 56.450 56.450 58.176 -1.726 RESID 91 (L): CB 42.156 42.156 41.562 0.594 RESID 91 (L): H 8.103 8.103 8.060 0.043 RESID 92 (Q): HA 4.218 4.218 4.000 0.218 RESID 92 (Q): C 175.901 175.901 178.887 -2.986 RESID 92 (Q): CA 57.581 57.581 59.327 -1.746 RESID 92 (Q): CB 29.610 29.610 28.639 0.972 RESID 93 (Y): N 119.718 119.718 118.022 1.696 RESID 93 (Y): HA 4.349 4.349 4.167 0.182 RESID 93 (Y): C 176.629 176.629 175.443 1.186 RESID 93 (Y): CA 59.972 59.972 61.059 -1.087 RESID 93 (Y): CB 39.004 39.004 38.541 0.463 RESID 93 (Y): H 8.100 8.100 7.833 0.267 RESID 94 (H): N 122.371 122.371 115.539 6.832 RESID 94 (H): HA 4.572 4.572 4.262 0.310 RESID 94 (H): CA 56.222 56.222 57.294 -1.072 RESID 94 (H): CB 29.778 29.778 27.021 2.757 RESID 94 (H): H 8.060 8.060 7.626 0.434 RESID 95 (H): N 121.349 121.349 120.665 0.684 RESID 95 (H): HA 4.550 4.550 4.607 -0.057 RESID 95 (H): CA 56.096 56.096 55.224 0.873 RESID 95 (H): CB 29.769 29.769 30.863 -1.094 RESID 95 (H): H 8.232 8.232 8.220 0.012 RESID 96 (H): HA 4.558 4.558 4.840 -0.282 RESID 96 (H): C 173.576 173.576 173.001 0.575 RESID 96 (H): CA 55.461 55.461 54.720 0.741 RESID 96 (H): CB 29.778 29.778 31.133 -1.355 RESID 97 (D): N 123.696 123.696 121.038 2.658 RESID 97 (D): HA 4.826 4.826 5.094 -0.268 RESID 97 (D): CA 52.867 52.867 52.100 0.767 RESID 97 (D): CB 41.132 41.132 41.747 -0.615 RESID 97 (D): H 8.285 8.285 8.704 -0.419 RESID 98 (P): HA 4.370 4.370 4.541 -0.171 RESID 98 (P): C 176.796 176.796 175.812 0.984 RESID 98 (P): CA 64.012 64.012 63.333 0.679 RESID 98 (P): CB 31.823 31.823 31.059 0.764 RESID 99 (D): N 119.137 119.137 123.219 -4.082 RESID 99 (D): HA 4.601 4.601 4.656 -0.055 RESID 99 (D): C 176.763 176.763 175.229 1.534 RESID 99 (D): CA 54.341 54.341 53.930 0.411 RESID 99 (D): CB 41.050 41.050 42.786 -1.736 RESID 99 (D): H 8.259 8.259 8.032 0.227 RESID 100 (G): N 108.744 108.744 112.150 -3.406 RESID 100 (G): C 175.056 175.056 175.391 -0.335 RESID 100 (G): CA 45.867 45.867 44.924 0.943 RESID 100 (G): H 8.155 8.155 8.308 -0.153 RESID 101 (G): N 108.800 108.800 107.931 0.869 RESID 101 (G): C 174.526 174.526 175.191 -0.665 RESID 101 (G): CA 45.784 45.784 45.814 -0.030 RESID 101 (G): H 8.317 8.317 8.598 -0.281 RESID 102 (E): N 120.334 120.334 123.336 -3.002 RESID 102 (E): HA 4.295 4.295 4.192 0.103 RESID 102 (E): C 177.160 177.160 176.554 0.606 RESID 102 (E): CA 56.936 56.936 55.872 1.064 RESID 102 (E): CB 30.003 30.003 27.982 2.021 RESID 102 (E): H 8.355 8.355 8.509 -0.154 RESID 103 (G): N 109.395 109.395 110.364 -0.969 RESID 103 (G): C 174.905 174.905 173.376 1.529 RESID 103 (G): CA 45.673 45.673 44.943 0.730 RESID 103 (G): H 8.446 8.446 7.926 0.520 RESID 104 (G): N 108.542 108.542 106.229 2.313 RESID 104 (G): C 174.905 174.905 173.630 1.275 RESID 104 (G): CA 45.641 45.641 44.547 1.094 RESID 104 (G): H 8.235 8.235 8.122 0.113 RESID 105 (G): N 108.542 108.542 108.575 -0.033 RESID 105 (G): C 174.526 174.526 174.998 -0.472 RESID 105 (G): CA 45.653 45.653 45.470 0.183 RESID 105 (G): H 8.235 8.235 8.397 -0.162 RESID 106 (E): N 120.310 120.310 123.648 -3.338 RESID 106 (E): HA 4.251 4.251 4.313 -0.062 RESID 106 (E): C 177.363 177.363 177.660 -0.297 RESID 106 (E): CA 57.441 57.441 56.225 1.216 RESID 106 (E): CB 29.610 29.610 30.173 -0.563 RESID 106 (E): H 8.380 8.380 7.684 0.696 RESID 107 (G): N 108.339 108.339 108.299 0.040 RESID 107 (G): C 175.755 175.755 176.251 -0.496 RESID 107 (G): CA 46.427 46.427 46.946 -0.519 RESID 107 (G): H 8.317 8.317 8.920 -0.603 RESID 108 (I): N 120.595 120.595 120.871 -0.276 RESID 108 (I): HA 3.949 3.949 3.782 0.167 RESID 108 (I): C 176.816 176.816 177.547 -0.731 RESID 108 (I): CA 65.522 65.522 64.686 0.836 RESID 108 (I): CB 37.484 37.484 37.671 -0.187 RESID 108 (I): H 8.099 8.099 7.851 0.248 RESID 109 (D): N 121.592 121.592 119.667 1.925 RESID 109 (D): HA 4.317 4.317 4.424 -0.107 RESID 109 (D): C 176.972 176.972 178.424 -1.452 RESID 109 (D): CA 57.157 57.157 58.458 -1.301 RESID 109 (D): CB 39.868 39.868 40.266 -0.398 RESID 109 (D): H 8.234 8.234 8.410 -0.176 RESID 110 (R): N 118.062 118.062 118.933 -0.871 RESID 110 (R): HA 4.014 4.014 4.023 -0.009 RESID 110 (R): C 176.625 176.625 178.704 -2.079 RESID 110 (R): CA 59.739 59.739 58.477 1.262 RESID 110 (R): CB 30.115 30.115 29.982 0.133 RESID 110 (R): H 7.788 7.788 8.030 -0.242 RESID 111 (L): N 120.157 120.157 121.679 -1.522 RESID 111 (L): HA 3.941 3.941 4.100 -0.159 RESID 111 (L): CA 58.442 58.442 57.964 0.478 RESID 111 (L): CB 41.974 41.974 42.078 -0.104 RESID 111 (L): H 7.966 7.966 7.801 0.165 RESID 112 (C): N 116.886 116.886 117.509 -0.623 RESID 112 (C): HA 4.047 4.047 4.097 -0.050 RESID 112 (C): C 177.817 177.817 177.075 0.742 RESID 112 (C): CA 64.614 64.614 63.686 0.928 RESID 112 (C): CB 27.053 27.053 26.491 0.562 RESID 112 (C): H 8.405 8.405 8.372 0.033 RESID 113 (L): N 119.564 119.564 122.635 -3.071 RESID 113 (L): HA 4.059 4.059 3.561 0.498 RESID 113 (L): C 179.889 179.889 178.554 1.335 RESID 113 (L): CA 58.510 58.510 58.420 0.090 RESID 113 (L): CB 41.909 41.909 41.890 0.019 RESID 113 (L): H 8.165 8.165 7.806 0.359 RESID 114 (M): N 120.780 120.780 117.803 2.977 RESID 114 (M): HA 4.058 4.058 4.041 0.017 RESID 114 (M): C 178.998 178.998 178.278 0.720 RESID 114 (M): CA 59.512 59.512 57.617 1.895 RESID 114 (M): CB 31.952 31.952 31.713 0.239 RESID 114 (M): H 8.487 8.487 7.577 0.910 RESID 115 (A): N 121.292 121.292 121.803 -0.511 RESID 115 (A): HA 3.991 3.991 4.018 -0.027 RESID 115 (A): C 177.967 177.967 179.764 -1.797 RESID 115 (A): CA 55.595 55.595 54.974 0.621 RESID 115 (A): CB 18.239 18.239 17.897 0.342 RESID 115 (A): H 8.650 8.650 7.754 0.896 RESID 116 (F): N 116.448 116.448 118.004 -1.556 RESID 116 (F): HA 4.160 4.160 4.115 0.045 RESID 116 (F): C 178.156 178.156 177.391 0.765 RESID 116 (F): CA 61.427 61.427 61.114 0.313 RESID 116 (F): CB 38.386 38.386 39.402 -1.016 RESID 116 (F): H 8.643 8.643 7.782 0.861 RESID 117 (S): N 117.735 117.735 115.713 2.022 RESID 117 (S): HA 4.106 4.106 4.096 0.010 RESID 117 (S): C 176.592 176.592 176.372 0.220 RESID 117 (S): CA 63.216 63.216 62.732 0.484 RESID 117 (S): H 7.820 7.820 8.016 -0.196 RESID 118 (V): N 123.351 123.351 120.917 2.434 RESID 118 (V): HA 3.589 3.589 3.801 -0.212 RESID 118 (V): C 178.998 178.998 176.976 2.022 RESID 118 (V): CA 67.572 67.572 64.910 2.662 RESID 118 (V): CB 31.791 31.791 31.256 0.534 RESID 118 (V): H 8.564 8.564 7.783 0.781 RESID 119 (F): N 121.439 121.439 119.845 1.594 RESID 119 (F): HA 4.031 4.031 4.054 -0.023 RESID 119 (F): CA 61.672 61.672 62.016 -0.344 RESID 119 (F): CB 38.397 38.397 38.148 0.249 RESID 119 (F): H 8.683 8.683 7.809 0.874 RESID 120 (T): HA 3.727 3.727 3.989 -0.262 RESID 120 (T): C 176.743 176.743 176.251 0.492 RESID 120 (T): CA 68.301 68.301 67.123 1.178 RESID 121 (I): N 118.724 118.724 122.372 -3.648 RESID 121 (I): HA 3.587 3.587 3.666 -0.079 RESID 121 (I): C 176.625 176.625 177.751 -1.126 RESID 121 (I): CA 65.501 65.501 65.595 -0.094 RESID 121 (I): CB 37.452 37.452 37.803 -0.351 RESID 121 (I): H 8.021 8.021 7.339 0.682 RESID 122 (I): N 119.435 119.435 118.854 0.581 RESID 122 (I): HA 3.620 3.620 3.662 -0.042 RESID 122 (I): C 177.540 177.540 177.608 -0.068 RESID 122 (I): CA 65.522 65.522 64.591 0.931 RESID 122 (I): CB 37.441 37.441 37.658 -0.217 RESID 122 (I): H 7.894 7.894 8.542 -0.648 RESID 123 (C): N 116.809 116.809 119.356 -2.547 RESID 123 (C): HA 3.885 3.885 3.136 0.749 RESID 123 (C): C 177.425 177.425 176.360 1.065 RESID 123 (C): CA 64.121 64.121 63.270 0.851 RESID 123 (C): CB 26.940 26.940 27.408 -0.468 RESID 123 (C): H 8.206 8.206 7.565 0.641 RESID 124 (T): N 115.712 115.712 115.646 0.066 RESID 124 (T): HA 3.710 3.710 3.831 -0.121 RESID 124 (T): CA 68.236 68.236 66.704 1.532 RESID 124 (T): H 7.901 7.901 7.955 -0.054 RESID 125 (I): N 118.755 118.755 119.119 -0.364 RESID 125 (I): HA 3.717 3.717 3.971 -0.254 RESID 125 (I): CA 65.759 65.759 63.408 2.351 RESID 125 (I): CB 37.623 37.623 37.706 -0.083 RESID 125 (I): H 7.939 7.939 7.393 0.546 RESID 126 (G): N 105.948 105.948 109.429 -3.481 RESID 126 (G): C 175.794 175.794 175.034 0.760 RESID 126 (G): CA 46.427 46.427 47.183 -0.756 RESID 126 (G): H 8.383 8.383 7.661 0.722 RESID 127 (I): N 120.859 120.859 115.690 5.169 RESID 127 (I): HA 3.959 3.959 4.248 -0.289 RESID 127 (I): C 177.090 177.090 177.476 -0.386 RESID 127 (I): CA 63.120 63.120 62.394 0.726 RESID 127 (I): CB 37.742 37.742 38.254 -0.512 RESID 127 (I): H 8.095 8.095 7.643 0.452 RESID 128 (L): N 122.601 122.601 122.763 -0.162 RESID 128 (L): HA 4.118 4.118 4.058 0.060 RESID 128 (L): C 178.269 178.269 178.739 -0.470 RESID 128 (L): CA 57.521 57.521 58.037 -0.516 RESID 128 (L): CB 42.130 42.130 41.975 0.155 RESID 128 (L): H 8.373 8.373 7.470 0.903 RESID 129 (M): N 116.856 116.856 115.946 0.910 RESID 129 (M): HA 4.117 4.117 4.208 -0.091 RESID 129 (M): C 176.393 176.393 178.079 -1.686 RESID 129 (M): CA 57.183 57.183 56.980 0.203 RESID 129 (M): H 7.992 7.992 7.789 0.203 RESID 130 (S): N 112.314 112.314 113.778 -1.464 RESID 130 (S): HA 4.407 4.407 4.326 0.081 RESID 130 (S): C 173.598 173.598 174.322 -0.724 RESID 130 (S): CA 59.453 59.453 60.229 -0.776 RESID 130 (S): CB 63.992 63.992 63.624 0.368 RESID 130 (S): H 7.511 7.511 7.901 -0.390 RESID 131 (A): N 124.666 124.666 122.588 2.078 RESID 131 (A): HA 4.471 4.471 4.502 -0.031 RESID 131 (A): CA 51.231 51.231 50.412 0.819 RESID 131 (A): CB 18.419 18.419 19.314 -0.895 RESID 131 (A): H 7.704 7.704 7.263 0.441 RESID 132 (P): HA 4.401 4.401 4.429 -0.028 RESID 132 (P): C 176.530 176.530 175.967 0.563 RESID 132 (P): CA 64.164 64.164 61.595 2.569 RESID 132 (P): CB 31.192 31.192 32.456 -1.264 RESID 133 (N): N 114.774 114.774 118.183 -3.409 RESID 133 (N): HA 4.534 4.534 4.536 -0.002 RESID 133 (N): C 175.456 175.456 176.061 -0.605 RESID 133 (N): CA 54.058 54.058 53.195 0.863 RESID 133 (N): CB 38.435 38.435 38.236 0.199 RESID 133 (N): H 8.180 8.180 8.297 -0.117 RESID 134 (F): N 118.679 118.679 123.840 -5.161 RESID 134 (F): HA 4.538 4.538 4.275 0.263 RESID 134 (F): C 175.080 175.080 176.804 -1.724 RESID 134 (F): CA 58.653 58.653 60.545 -1.892 RESID 134 (F): CB 39.594 39.594 39.487 0.107 RESID 134 (F): H 7.953 7.953 8.551 -0.598 RESID 135 (V): N 115.300 115.300 118.277 -2.977 RESID 135 (V): HA 4.063 4.063 4.256 -0.193 RESID 135 (V): C 174.837 174.837 174.945 -0.108 RESID 135 (V): CA 62.330 62.330 61.589 0.741 RESID 135 (V): CB 32.947 32.947 31.211 1.736 RESID 135 (V): H 7.556 7.556 7.861 -0.305 RESID 136 (E): N 121.084 121.084 126.011 -4.927 RESID 136 (E): HA 4.281 4.281 4.216 0.065 RESID 136 (E): C 174.971 174.971 176.124 -1.153 RESID 136 (E): CA 56.302 56.302 56.830 -0.528 RESID 136 (E): CB 29.836 29.836 30.519 -0.683 RESID 136 (E): H 7.851 7.851 8.520 -0.669 N HA C CA CB H RESID 6 (E): -1.248 -0.197 -0.277 0.927 0.622 -0.506 RESID 7 (L): -2.190 -0.081 -0.747 0.332 -0.258 0.211 RESID 8 (Y): 0.640 -0.058 -0.146 -0.361 0.448 -0.790 RESID 9 (Y): -1.215 -0.118 0.294 0.200 -0.356 0.315 RESID 10 (G): -1.265 ----- -0.626 0.184 ----- 0.334 RESID 11 (L): -1.174 0.081 -0.384 0.057 0.003 0.101 RESID 12 (N): -1.177 -0.017 -1.718 0.506 1.441 0.186 RESID 13 (L): -2.186 0.221 -0.319 -0.407 -0.015 0.005 RESID 14 (L): 0.981 0.217 ----- -1.339 0.573 0.449 RESID 15 (I): 2.956 -0.261 ----- -1.220 2.257 0.255 RESID 16 (P): ----- -0.255 -1.480 0.855 -0.115 ----- RESID 17 (C): -4.666 -0.093 0.772 0.989 0.135 -0.349 RESID 18 (V): 1.833 -0.302 ----- 2.098 0.294 0.454 RESID 19 (L): -0.280 0.015 -0.474 -0.165 0.005 0.697 RESID 20 (I): -1.263 0.066 -1.108 -0.434 -0.101 -0.227 RESID 21 (S): -0.046 0.011 -0.501 1.573 ----- -0.102 RESID 22 (A): -2.753 -0.113 ----- 1.030 0.191 0.538 RESID 23 (L): ----- -0.037 ----- 0.965 ----- ----- RESID 24 (A): -2.005 -0.028 -0.510 0.558 -0.203 0.183 RESID 25 (L): -4.022 -0.202 -0.082 0.279 -0.149 -0.029 RESID 26 (L): -5.751 -0.017 -0.373 0.019 0.284 0.473 RESID 27 (V): -3.480 -0.288 ----- 2.509 0.387 0.661 RESID 28 (F): -3.417 0.177 -1.475 -1.319 -0.486 -0.186 RESID 29 (L): 0.099 0.125 0.522 -1.068 -0.848 0.275 RESID 30 (L): 2.135 -0.338 ----- 2.537 -0.092 0.209 RESID 31 (P): ----- 0.084 0.341 0.793 0.605 ----- RESID 32 (A): -2.683 -0.314 0.996 1.844 -2.466 0.687 RESID 33 (D): -0.958 -0.286 0.391 -0.015 0.248 -0.196 RESID 34 (S): -0.340 -0.243 -0.192 0.364 -0.803 -0.307 RESID 35 (G): 0.278 ----- -0.036 1.444 ----- 0.378 RESID 36 (E): 1.008 0.181 ----- -0.328 0.348 -0.511 RESID 37 (K): 4.957 -0.155 ----- 0.293 0.125 0.062 RESID 38 (I): -1.424 -0.007 ----- 0.264 -0.082 1.187 RESID 39 (S): 0.618 -0.085 -0.733 1.268 ----- -0.071 RESID 40 (L): 0.315 -0.356 0.188 1.298 0.217 0.726 RESID 41 (G): -1.269 ----- ----- 0.816 ----- 0.969 RESID 42 (I): ----- -0.356 ----- 2.413 ----- ----- RESID 43 (T): -0.369 -0.272 -0.155 1.564 ----- 0.393 RESID 44 (V): 3.327 -0.458 1.200 3.056 0.076 0.675 RESID 45 (L): -2.840 0.071 1.587 0.115 0.029 0.630 RESID 46 (L): 2.820 -0.074 -0.129 0.748 0.143 0.479 RESID 47 (S): 0.169 -0.202 ----- 2.371 0.071 0.537 RESID 48 (L): ----- -0.545 -0.636 0.519 0.801 ----- RESID 49 (T): 1.649 -0.375 -0.923 2.676 ----- 0.493 RESID 50 (V): -2.480 -0.283 -0.466 1.161 0.341 0.624 RESID 51 (F): -0.596 0.099 -0.658 -0.254 ----- 0.093 RESID 52 (M): -3.466 -0.025 0.626 -1.120 -0.989 -0.437 RESID 53 (L): -0.191 -0.113 -1.478 0.449 1.499 0.548 RESID 54 (L): -1.833 -0.111 -1.281 0.055 1.206 0.344 RESID 55 (V): 2.068 -0.388 -0.570 1.263 1.497 0.506 RESID 56 (A): -2.037 -0.242 0.414 0.301 0.085 -0.130 RESID 57 (E): -5.670 0.094 -1.001 -1.416 -0.166 -0.133 RESID 58 (I): 0.365 -0.007 -1.145 -0.410 -0.368 0.136 RESID 59 (M): -1.397 -0.381 ----- 2.150 -0.725 0.137 RESID 60 (P): ----- -0.080 0.602 0.963 -1.100 ----- RESID 61 (S): -4.489 -0.151 0.645 0.444 0.215 -0.137 RESID 62 (T): -5.413 -0.206 -0.510 0.236 ----- -0.784 RESID 63 (S): -1.455 -0.228 1.276 0.420 -0.419 0.017 RESID 64 (D): -2.943 0.043 -0.115 -0.319 0.681 -0.654 RESID 65 (S): -1.223 0.043 0.113 -0.086 0.100 -0.239 RESID 66 (S): 1.488 0.380 ----- -0.641 1.406 0.233 RESID 67 (P): ----- -0.082 1.158 0.887 -1.435 ----- RESID 68 (S): -3.034 -0.112 -0.427 0.219 -0.465 -0.299 RESID 69 (I): -1.151 -0.156 0.888 1.433 -0.561 -0.242 RESID 70 (A): -1.073 -0.085 0.135 0.212 0.283 0.021 RESID 71 (Q): -1.722 -0.160 ----- 0.175 0.387 -0.529 RESID 72 (Y): 0.099 0.097 1.289 -0.015 -0.011 0.465 RESID 73 (F): -0.582 -0.026 0.261 0.096 -0.846 -0.095 RESID 74 (A): 0.054 -0.138 -0.408 0.747 0.612 0.496 RESID 75 (S): -1.452 -0.096 ----- 1.957 ----- -0.140 RESID 76 (T): -1.267 -0.638 0.207 1.804 ----- 0.708 RESID 77 (M): -1.523 -0.080 ----- 0.631 -0.182 0.684 RESID 78 (I): -0.861 -0.293 ----- 1.626 0.790 0.694 RESID 79 (I): -0.105 -0.102 -0.214 1.367 -0.723 0.766 RESID 80 (V): -1.778 -0.057 ----- 0.415 0.298 0.042 RESID 81 (G): -1.084 ----- -1.357 0.544 ----- 0.245 RESID 82 (L): -0.274 -0.048 -0.639 0.624 0.697 0.957 RESID 83 (S): 1.669 -0.277 ----- 2.697 ----- 0.513 RESID 84 (V): -1.849 -0.273 ----- 1.322 ----- 0.710 RESID 85 (V): -2.978 -0.332 -0.184 1.517 -0.420 1.045 RESID 86 (V): 0.130 -0.399 0.467 1.521 0.162 0.341 RESID 87 (T): 1.336 -0.533 -1.279 3.329 ----- 0.078 RESID 88 (V): 0.759 -0.125 -0.179 1.771 0.647 0.456 RESID 89 (I): -1.830 0.049 -0.448 0.966 1.098 0.990 RESID 90 (V): -0.216 0.001 ----- -1.944 ----- 0.477 RESID 91 (L): -0.327 0.340 ----- -1.726 0.594 0.043 RESID 92 (Q): ----- 0.218 -2.986 -1.746 0.972 ----- RESID 93 (Y): 1.696 0.182 1.186 -1.087 0.463 0.267 RESID 94 (H): 6.832 0.310 ----- -1.072 2.757 0.434 RESID 95 (H): 0.684 -0.057 ----- 0.873 -1.094 0.012 RESID 96 (H): ----- -0.282 0.575 0.741 -1.355 ----- RESID 97 (D): 2.658 -0.268 ----- 0.767 -0.615 -0.419 RESID 98 (P): ----- -0.171 0.984 0.679 0.764 ----- RESID 99 (D): -4.082 -0.055 1.534 0.411 -1.736 0.227 RESID 100 (G): -3.406 ----- -0.335 0.943 ----- -0.153 RESID 101 (G): 0.869 ----- -0.665 -0.030 ----- -0.281 RESID 102 (E): -3.002 0.103 0.606 1.064 2.021 -0.154 RESID 103 (G): -0.969 ----- 1.529 0.730 ----- 0.520 RESID 104 (G): 2.313 ----- 1.275 1.094 ----- 0.113 RESID 105 (G): -0.033 ----- -0.472 0.183 ----- -0.162 RESID 106 (E): -3.338 -0.062 -0.297 1.216 -0.563 0.696 RESID 107 (G): 0.040 ----- -0.496 -0.519 ----- -0.603 RESID 108 (I): -0.276 0.167 -0.731 0.836 -0.187 0.248 RESID 109 (D): 1.925 -0.107 -1.452 -1.301 -0.398 -0.176 RESID 110 (R): -0.871 -0.009 -2.079 1.262 0.133 -0.242 RESID 111 (L): -1.522 -0.159 ----- 0.478 -0.104 0.165 RESID 112 (C): -0.623 -0.050 0.742 0.928 0.562 0.033 RESID 113 (L): -3.071 0.498 1.335 0.090 0.019 0.359 RESID 114 (M): 2.977 0.017 0.720 1.895 0.239 0.910 RESID 115 (A): -0.511 -0.027 -1.797 0.621 0.342 0.896 RESID 116 (F): -1.556 0.045 0.765 0.313 -1.016 0.861 RESID 117 (S): 2.022 0.010 0.220 0.484 ----- -0.196 RESID 118 (V): 2.434 -0.212 2.022 2.662 0.534 0.781 RESID 119 (F): 1.594 -0.023 ----- -0.344 0.249 0.874 RESID 120 (T): ----- -0.262 0.492 1.178 ----- ----- RESID 121 (I): -3.648 -0.079 -1.126 -0.094 -0.351 0.682 RESID 122 (I): 0.581 -0.042 -0.068 0.931 -0.217 -0.648 RESID 123 (C): -2.547 0.749 1.065 0.851 -0.468 0.641 RESID 124 (T): 0.066 -0.121 ----- 1.532 ----- -0.054 RESID 125 (I): -0.364 -0.254 ----- 2.351 -0.083 0.546 RESID 126 (G): -3.481 ----- 0.760 -0.756 ----- 0.722 RESID 127 (I): 5.169 -0.289 -0.386 0.726 -0.512 0.452 RESID 128 (L): -0.162 0.060 -0.470 -0.516 0.155 0.903 RESID 129 (M): 0.910 -0.091 -1.686 0.203 ----- 0.203 RESID 130 (S): -1.464 0.081 -0.724 -0.776 0.368 -0.390 RESID 131 (A): 2.078 -0.031 ----- 0.819 -0.895 0.441 RESID 132 (P): ----- -0.028 0.563 2.569 -1.264 ----- RESID 133 (N): -3.409 -0.002 -0.605 0.863 0.199 -0.117 RESID 134 (F): -5.161 0.263 -1.724 -1.892 0.107 -0.598 RESID 135 (V): -2.977 -0.193 -0.108 0.741 1.736 -0.305 RESID 136 (E): -4.927 0.065 -1.153 -0.528 -0.683 -0.669 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 120 Average Difference: 0.756 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 132 Average Difference: 0.062 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 100 Average Difference: 0.139 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 132 Average Difference: -0.581 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 103 Average Difference: -0.079 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 120 Average Difference: -0.200 +/- 0.457 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.234 -1.203 RESID 5 (E): HA 4.023 4.023 4.044 -0.021 RESID 5 (E): C 178.676 178.676 178.584 0.092 RESID 5 (E): CA 59.308 59.308 59.361 -0.053 RESID 5 (E): CB 29.905 29.905 29.601 0.304 RESID 5 (E): H 7.978 7.978 8.528 -0.550 RESID 6 (E): N 118.528 118.528 119.725 -1.197 RESID 6 (E): HA 4.033 4.033 4.138 -0.105 RESID 6 (E): C 178.335 178.335 178.924 -0.589 RESID 6 (E): CA 59.526 59.526 59.065 0.461 RESID 6 (E): CB 29.739 29.739 29.347 0.392 RESID 6 (E): H 8.159 8.159 8.596 -0.437 RESID 7 (L): N 119.046 119.046 120.234 -1.188 RESID 7 (L): HA 4.019 4.019 4.089 -0.070 RESID 7 (L): C 178.172 178.172 179.163 -0.991 RESID 7 (L): CA 58.024 58.024 59.063 -1.039 RESID 7 (L): CB 41.907 41.907 42.059 -0.152 RESID 7 (L): H 7.859 7.859 8.002 -0.143 RESID 8 (Y): N 117.575 117.575 117.912 -0.337 RESID 8 (Y): HA 4.097 4.097 4.129 -0.032 RESID 8 (Y): C 177.996 177.996 178.184 -0.188 RESID 8 (Y): CA 60.965 60.965 61.186 -0.221 RESID 8 (Y): CB 38.223 38.223 37.814 0.409 RESID 8 (Y): H 7.983 7.983 7.961 0.022 RESID 9 (Y): N 119.102 119.102 120.499 -1.397 RESID 9 (Y): HA 4.131 4.131 4.162 -0.031 RESID 9 (Y): C 178.111 178.111 178.014 0.097 RESID 9 (Y): CA 61.429 61.429 61.523 -0.094 RESID 9 (Y): CB 38.322 38.322 38.539 -0.217 RESID 9 (Y): H 8.262 8.262 8.183 0.079 RESID 10 (G): N 105.758 105.758 106.825 -1.067 RESID 10 (G): C 175.281 175.281 175.790 -0.509 RESID 10 (G): CA 47.308 47.308 47.034 0.274 RESID 10 (G): H 8.395 8.395 8.181 0.214 RESID 11 (L): N 121.046 121.046 122.489 -1.443 RESID 11 (L): HA 4.029 4.029 3.888 0.141 RESID 11 (L): C 177.943 177.943 178.403 -0.460 RESID 11 (L): CA 58.259 58.259 58.169 0.090 RESID 11 (L): CB 41.896 41.896 41.766 0.130 RESID 11 (L): H 8.496 8.496 7.991 0.505 RESID 12 (N): N 115.257 115.257 116.262 -1.005 RESID 12 (N): HA 4.351 4.351 4.372 -0.021 RESID 12 (N): C 175.617 175.617 176.506 -0.889 RESID 12 (N): CA 56.044 56.044 55.864 0.180 RESID 12 (N): CB 39.643 39.643 38.298 1.345 RESID 12 (N): H 7.867 7.867 7.755 0.112 RESID 13 (L): N 115.485 115.485 117.784 -2.299 RESID 13 (L): HA 4.381 4.381 4.338 0.043 RESID 13 (L): C 177.603 177.603 178.201 -0.598 RESID 13 (L): CA 56.297 56.297 56.530 -0.233 RESID 13 (L): CB 42.221 42.221 42.137 0.084 RESID 13 (L): H 7.405 7.405 7.544 -0.139 RESID 14 (L): N 121.588 121.588 120.681 0.907 RESID 14 (L): HA 4.229 4.229 4.006 0.223 RESID 14 (L): CA 56.314 56.314 57.691 -1.377 RESID 14 (L): CB 42.156 42.156 41.684 0.472 RESID 14 (L): H 8.152 8.152 7.715 0.437 RESID 15 (I): N 124.062 124.062 121.140 2.922 RESID 15 (I): HA 3.505 3.505 3.765 -0.260 RESID 15 (I): CA 65.938 65.938 67.157 -1.219 RESID 15 (I): CB 37.441 37.441 35.181 2.260 RESID 15 (I): H 8.053 8.053 7.803 0.250 RESID 16 (P): HA 4.110 4.110 4.298 -0.188 RESID 16 (P): C 177.481 177.481 179.001 -1.520 RESID 16 (P): CA 66.636 66.636 65.763 0.873 RESID 16 (P): CB 31.007 31.007 31.075 -0.067 RESID 17 (C): N 113.246 113.246 117.702 -4.456 RESID 17 (C): HA 3.931 3.931 4.001 -0.070 RESID 17 (C): C 177.471 177.471 177.272 0.199 RESID 17 (C): CA 64.467 64.467 64.479 -0.012 RESID 17 (C): CB 26.898 26.898 27.390 -0.492 RESID 17 (C): H 7.212 7.212 7.470 -0.258 RESID 18 (V): N 121.584 121.584 119.723 1.861 RESID 18 (V): HA 3.549 3.549 3.801 -0.252 RESID 18 (V): CA 66.975 66.975 66.169 0.805 RESID 18 (V): CB 31.769 31.769 32.149 -0.380 RESID 18 (V): H 8.430 8.430 7.977 0.453 RESID 19 (L): N 121.697 121.697 121.614 0.083 RESID 19 (L): HA 3.958 3.958 3.896 0.062 RESID 19 (L): C 178.109 178.109 178.290 -0.181 RESID 19 (L): CA 58.271 58.271 58.457 -0.186 RESID 19 (L): CB 41.971 41.971 41.871 0.100 RESID 19 (L): H 8.236 8.236 7.508 0.728 RESID 20 (I): N 116.592 116.592 118.222 -1.630 RESID 20 (I): HA 3.617 3.617 3.488 0.129 RESID 20 (I): C 176.990 176.990 178.132 -1.142 RESID 20 (I): CA 65.162 65.162 65.685 -0.523 RESID 20 (I): CB 37.441 37.441 37.459 -0.018 RESID 20 (I): H 8.316 8.316 8.548 -0.232 RESID 21 (S): N 115.835 115.835 115.409 0.426 RESID 21 (S): HA 4.054 4.054 3.860 0.194 RESID 21 (S): C 176.114 176.114 176.519 -0.405 RESID 21 (S): CA 63.600 63.600 62.001 1.599 RESID 21 (S): H 7.764 7.764 7.685 0.079 RESID 22 (A): N 122.587 122.587 125.461 -2.874 RESID 22 (A): HA 3.957 3.957 3.936 0.021 RESID 22 (A): CA 56.071 56.071 55.083 0.988 RESID 22 (A): CB 18.245 18.245 18.276 -0.031 RESID 22 (A): H 8.242 8.242 7.786 0.456 RESID 23 (L): HA 3.934 3.934 3.918 0.016 RESID 23 (L): CA 58.245 58.245 57.533 0.712 RESID 24 (A): N 119.601 119.601 121.710 -2.109 RESID 24 (A): HA 3.945 3.945 4.032 -0.087 RESID 24 (A): C 178.759 178.759 179.229 -0.470 RESID 24 (A): CA 55.452 55.452 54.794 0.658 RESID 24 (A): CB 18.309 18.309 18.064 0.245 RESID 24 (A): H 8.324 8.324 7.744 0.580 RESID 25 (L): N 116.470 116.470 120.700 -4.230 RESID 25 (L): HA 3.955 3.955 3.808 0.147 RESID 25 (L): C 178.370 178.370 178.568 -0.198 RESID 25 (L): CA 58.173 58.173 58.208 -0.035 RESID 25 (L): CB 41.952 41.952 41.962 -0.010 RESID 25 (L): H 8.063 8.063 7.665 0.398 RESID 26 (L): N 112.846 112.846 118.614 -5.768 RESID 26 (L): HA 4.048 4.048 3.945 0.103 RESID 26 (L): C 178.264 178.264 179.065 -0.801 RESID 26 (L): CA 58.232 58.232 58.801 -0.569 RESID 26 (L): CB 42.116 42.116 41.929 0.187 RESID 26 (L): H 8.096 8.096 7.584 0.512 RESID 27 (V): N 114.825 114.825 117.942 -3.117 RESID 27 (V): HA 3.560 3.560 3.683 -0.123 RESID 27 (V): CA 66.180 66.180 65.654 0.526 RESID 27 (V): CB 31.662 31.662 31.815 -0.153 RESID 27 (V): H 7.901 7.901 7.271 0.630 RESID 28 (F): N 116.056 116.056 118.932 -2.876 RESID 28 (F): HA 4.268 4.268 4.160 0.108 RESID 28 (F): C 176.498 176.498 178.104 -1.606 RESID 28 (F): CA 60.731 60.731 61.050 -0.319 RESID 28 (F): CB 38.365 38.365 38.665 -0.300 RESID 28 (F): H 7.951 7.951 8.098 -0.147 RESID 29 (L): N 116.753 116.753 117.717 -0.964 RESID 29 (L): HA 4.335 4.335 4.159 0.176 RESID 29 (L): C 176.971 176.971 176.314 0.657 RESID 29 (L): CA 55.598 55.598 56.871 -1.273 RESID 29 (L): CB 41.956 41.956 42.661 -0.705 RESID 29 (L): H 7.923 7.923 8.023 -0.100 RESID 30 (L): N 119.945 119.945 119.113 0.832 RESID 30 (L): HA 4.419 4.419 4.679 -0.260 RESID 30 (L): CA 54.251 54.251 51.856 2.395 RESID 30 (L): CB 41.985 41.985 42.234 -0.249 RESID 30 (L): H 7.463 7.463 7.193 0.270 RESID 31 (P): HA 4.483 4.483 4.469 0.014 RESID 31 (P): C 176.353 176.353 176.131 0.222 RESID 31 (P): CA 63.133 63.133 62.481 0.652 RESID 31 (P): CB 31.189 31.189 30.435 0.754 RESID 32 (A): N 123.652 123.652 126.907 -3.255 RESID 32 (A): HA 4.242 4.242 4.502 -0.260 RESID 32 (A): C 177.196 177.196 176.451 0.745 RESID 32 (A): CA 52.857 52.857 51.168 1.689 RESID 32 (A): CB 19.335 19.335 20.757 -1.422 RESID 32 (A): H 8.195 8.195 7.591 0.604 RESID 33 (D): N 118.001 118.001 118.467 -0.466 RESID 33 (D): HA 4.553 4.553 4.933 -0.380 RESID 33 (D): C 176.625 176.625 176.739 -0.114 RESID 33 (D): CA 54.352 54.352 54.358 -0.006 RESID 33 (D): CB 41.214 41.214 41.205 0.009 RESID 33 (D): H 8.239 8.239 8.562 -0.323 RESID 34 (S): N 115.720 115.720 114.707 1.013 RESID 34 (S): HA 4.293 4.293 4.396 -0.103 RESID 34 (S): C 175.478 175.478 175.731 -0.253 RESID 34 (S): CA 60.288 60.288 59.155 1.133 RESID 34 (S): CB 63.500 63.500 63.826 -0.326 RESID 34 (S): H 8.172 8.172 8.186 -0.014 RESID 35 (G): N 109.872 109.872 108.213 1.659 RESID 35 (G): C 175.245 175.245 175.247 -0.002 RESID 35 (G): CA 46.463 46.463 45.057 1.406 RESID 35 (G): H 8.473 8.473 7.904 0.569 RESID 36 (E): N 121.668 121.668 121.372 0.296 RESID 36 (E): HA 4.185 4.185 3.844 0.341 RESID 36 (E): CA 58.361 58.361 59.391 -1.030 RESID 36 (E): CB 29.664 29.664 29.592 0.072 RESID 36 (E): H 8.240 8.240 8.262 -0.022 RESID 37 (K): N 124.380 124.380 119.772 4.608 RESID 37 (K): HA 3.934 3.934 4.059 -0.125 RESID 37 (K): CA 58.205 58.205 58.968 -0.763 RESID 37 (K): CB 31.843 31.843 31.987 -0.144 RESID 37 (K): H 8.433 8.433 8.195 0.238 RESID 38 (I): N 116.747 116.747 118.311 -1.564 RESID 38 (I): HA 3.696 3.696 3.952 -0.256 RESID 38 (I): CA 64.800 64.800 63.035 1.765 RESID 38 (I): CB 37.774 37.774 37.913 -0.139 RESID 38 (I): H 8.249 8.249 7.478 0.771 RESID 39 (S): N 115.805 115.805 116.740 -0.935 RESID 39 (S): HA 4.027 4.027 4.187 -0.160 RESID 39 (S): C 176.123 176.123 176.904 -0.781 RESID 39 (S): CA 63.514 63.514 62.169 1.345 RESID 39 (S): H 8.136 8.136 7.932 0.204 RESID 40 (L): N 121.327 121.327 119.778 1.549 RESID 40 (L): HA 3.966 3.966 4.295 -0.329 RESID 40 (L): C 178.392 178.392 178.848 -0.456 RESID 40 (L): CA 58.256 58.256 56.796 1.460 RESID 40 (L): CB 41.909 41.909 41.581 0.327 RESID 40 (L): H 8.228 8.228 8.346 -0.118 RESID 41 (G): N 107.044 107.044 108.635 -1.591 RESID 41 (G): CA 48.005 48.005 47.197 0.808 RESID 41 (G): H 8.482 8.482 7.777 0.705 RESID 42 (I): HA 3.661 3.661 3.921 -0.260 RESID 42 (I): CA 65.217 65.217 63.459 1.758 RESID 43 (T): N 117.322 117.322 117.646 -0.324 RESID 43 (T): HA 3.625 3.625 3.941 -0.316 RESID 43 (T): C 175.995 175.995 176.357 -0.362 RESID 43 (T): CA 68.666 68.666 68.190 0.476 RESID 43 (T): H 8.011 8.011 7.492 0.519 RESID 44 (V): N 123.833 123.833 119.817 4.016 RESID 44 (V): HA 3.569 3.569 3.799 -0.230 RESID 44 (V): C 178.191 178.191 177.277 0.914 RESID 44 (V): CA 67.248 67.248 65.819 1.429 RESID 44 (V): CB 31.576 31.576 30.801 0.775 RESID 44 (V): H 8.278 8.278 8.092 0.186 RESID 45 (L): N 118.865 118.865 121.198 -2.333 RESID 45 (L): HA 4.048 4.048 4.097 -0.049 RESID 45 (L): C 180.075 180.075 178.635 1.440 RESID 45 (L): CA 58.717 58.717 58.153 0.564 RESID 45 (L): CB 41.974 41.974 42.013 -0.039 RESID 45 (L): H 8.038 8.038 7.290 0.748 RESID 46 (L): N 120.099 120.099 118.966 1.133 RESID 46 (L): HA 3.982 3.982 4.013 -0.031 RESID 46 (L): C 178.433 178.433 178.703 -0.270 RESID 46 (L): CA 58.396 58.396 57.791 0.605 RESID 46 (L): CB 41.968 41.968 41.763 0.205 RESID 46 (L): H 8.887 8.887 8.328 0.559 RESID 47 (S): N 115.346 115.346 114.874 0.472 RESID 47 (S): HA 4.046 4.046 4.282 -0.236 RESID 47 (S): CA 63.653 63.653 61.948 1.705 RESID 47 (S): CB 63.274 63.274 63.128 0.146 RESID 47 (S): H 8.128 8.128 7.892 0.236 RESID 48 (L): HA 3.956 3.956 4.343 -0.387 RESID 48 (L): C 178.008 178.008 178.270 -0.262 RESID 48 (L): CA 58.397 58.397 58.380 0.017 RESID 48 (L): CB 41.888 41.888 42.035 -0.147 RESID 49 (T): N 115.799 115.799 114.512 1.287 RESID 49 (T): HA 3.725 3.725 4.062 -0.337 RESID 49 (T): C 175.952 175.952 176.756 -0.804 RESID 49 (T): CA 68.782 68.782 66.500 2.282 RESID 49 (T): H 8.267 8.267 7.753 0.514 RESID 50 (V): N 118.667 118.667 120.699 -2.032 RESID 50 (V): HA 3.511 3.511 3.764 -0.253 RESID 50 (V): C 177.285 177.285 177.983 -0.698 RESID 50 (V): CA 67.360 67.360 65.754 1.606 RESID 50 (V): CB 31.662 31.662 31.118 0.544 RESID 50 (V): H 8.178 8.178 7.566 0.612 RESID 51 (F): N 118.529 118.529 120.007 -1.478 RESID 51 (F): HA 4.150 4.150 4.183 -0.033 RESID 51 (F): C 177.051 177.051 177.715 -0.664 RESID 51 (F): CA 61.907 61.907 61.948 -0.041 RESID 51 (F): H 8.255 8.255 7.959 0.296 RESID 52 (M): N 116.331 116.331 119.963 -3.632 RESID 52 (M): HA 4.128 4.128 3.555 0.573 RESID 52 (M): C 178.115 178.115 178.083 0.032 RESID 52 (M): CA 58.882 58.882 59.569 -0.687 RESID 52 (M): CB 31.930 31.930 32.495 -0.565 RESID 52 (M): H 8.408 8.408 8.832 -0.424 RESID 53 (L): N 119.984 119.984 118.173 1.811 RESID 53 (L): HA 3.975 3.975 3.977 -0.002 RESID 53 (L): C 178.244 178.244 179.505 -1.261 RESID 53 (L): CA 58.144 58.144 57.241 0.903 RESID 53 (L): CB 42.116 42.116 41.041 1.075 RESID 53 (L): H 8.099 8.099 7.588 0.511 RESID 54 (L): N 118.145 118.145 120.147 -2.002 RESID 54 (L): HA 3.978 3.978 4.066 -0.088 RESID 54 (L): C 178.026 178.026 178.630 -0.604 RESID 54 (L): CA 58.259 58.259 58.134 0.125 RESID 54 (L): CB 42.116 42.116 42.101 0.015 RESID 54 (L): H 8.040 8.040 7.175 0.865 RESID 55 (V): N 117.236 117.236 114.741 2.495 RESID 55 (V): HA 3.422 3.422 3.717 -0.295 RESID 55 (V): C 177.370 177.370 177.760 -0.390 RESID 55 (V): CA 66.793 66.793 66.065 0.728 RESID 55 (V): CB 31.930 31.930 31.287 0.643 RESID 55 (V): H 8.061 8.061 7.924 0.137 RESID 56 (A): N 119.488 119.488 121.202 -1.714 RESID 56 (A): HA 3.953 3.953 4.052 -0.099 RESID 56 (A): C 178.769 178.769 178.251 0.518 RESID 56 (A): CA 54.712 54.712 54.378 0.334 RESID 56 (A): CB 18.659 18.659 18.495 0.164 RESID 56 (A): H 7.961 7.961 8.235 -0.274 RESID 57 (E): N 113.390 113.390 119.267 -5.877 RESID 57 (E): HA 4.263 4.263 4.126 0.137 RESID 57 (E): C 177.300 177.300 178.546 -1.246 RESID 57 (E): CA 57.203 57.203 58.744 -1.541 RESID 57 (E): CB 29.578 29.578 29.797 -0.219 RESID 57 (E): H 7.618 7.618 7.597 0.021 RESID 58 (I): N 113.877 113.877 114.255 -0.378 RESID 58 (I): HA 4.176 4.176 3.993 0.183 RESID 58 (I): C 175.556 175.556 176.701 -1.145 RESID 58 (I): CA 61.911 61.911 62.813 -0.902 RESID 58 (I): CB 38.515 38.515 38.644 -0.129 RESID 58 (I): H 7.676 7.676 7.573 0.103 RESID 59 (M): N 120.029 120.029 121.250 -1.221 RESID 59 (M): HA 4.567 4.567 4.935 -0.368 RESID 59 (M): CA 54.317 54.317 51.726 2.591 RESID 59 (M): CB 33.005 33.005 32.857 0.148 RESID 59 (M): H 7.640 7.640 7.534 0.106 RESID 60 (P): HA 4.465 4.465 4.564 -0.099 RESID 60 (P): C 176.874 176.874 176.847 0.027 RESID 60 (P): CA 63.525 63.525 62.545 0.980 RESID 60 (P): CB 31.232 31.232 32.528 -1.296 RESID 61 (S): N 115.199 115.199 112.439 2.760 RESID 61 (S): HA 4.476 4.476 4.618 -0.142 RESID 61 (S): C 174.979 174.979 173.826 1.153 RESID 61 (S): CA 58.527 58.527 58.767 -0.240 RESID 61 (S): CB 63.554 63.554 63.188 0.367 RESID 61 (S): H 8.313 8.313 8.338 -0.025 RESID 62 (T): N 114.342 114.342 117.591 -3.249 RESID 62 (T): HA 4.407 4.407 4.476 -0.069 RESID 62 (T): C 174.765 174.765 175.405 -0.640 RESID 62 (T): CA 61.995 61.995 62.075 -0.080 RESID 62 (T): H 8.023 8.023 7.983 0.040 RESID 63 (S): N 116.548 116.548 117.741 -1.193 RESID 63 (S): HA 4.404 4.404 4.391 0.013 RESID 63 (S): C 174.351 174.351 174.648 -0.297 RESID 63 (S): CA 58.748 58.748 59.339 -0.591 RESID 63 (S): CB 63.992 63.992 63.381 0.611 RESID 63 (S): H 8.190 8.190 7.927 0.263 RESID 64 (D): N 121.604 121.604 122.147 -0.543 RESID 64 (D): HA 4.504 4.504 4.730 -0.226 RESID 64 (D): C 176.016 176.016 175.045 0.971 RESID 64 (D): CA 54.587 54.587 52.819 1.768 RESID 64 (D): CB 41.293 41.293 40.669 0.624 RESID 64 (D): H 8.166 8.166 8.207 -0.041 RESID 65 (S): N 114.720 114.720 120.419 -5.699 RESID 65 (S): HA 4.429 4.429 4.265 0.164 RESID 65 (S): C 174.398 174.398 174.686 -0.288 RESID 65 (S): CA 58.612 58.612 59.575 -0.963 RESID 65 (S): CB 63.992 63.992 63.260 0.732 RESID 65 (S): H 8.022 8.022 8.504 -0.482 RESID 66 (S): N 117.939 117.939 120.416 -2.477 RESID 66 (S): HA 4.684 4.684 4.765 -0.081 RESID 66 (S): CA 57.401 57.401 55.722 1.679 RESID 66 (S): CB 64.027 64.027 63.521 0.506 RESID 66 (S): H 8.149 8.149 8.350 -0.201 RESID 67 (P): HA 4.373 4.373 4.658 -0.285 RESID 67 (P): C 177.094 177.094 176.220 0.874 RESID 67 (P): CA 63.920 63.920 63.161 0.759 RESID 67 (P): CB 31.275 31.275 31.812 -0.537 RESID 68 (S): N 115.315 115.315 119.282 -3.967 RESID 68 (S): HA 4.437 4.437 4.593 -0.156 RESID 68 (S): C 175.206 175.206 175.615 -0.409 RESID 68 (S): CA 58.830 58.830 58.687 0.143 RESID 68 (S): CB 63.768 63.768 64.799 -1.031 RESID 68 (S): H 8.083 8.083 8.366 -0.283 RESID 69 (I): N 122.021 122.021 125.024 -3.003 RESID 69 (I): HA 3.947 3.947 4.050 -0.103 RESID 69 (I): C 177.493 177.493 176.662 0.831 RESID 69 (I): CA 64.525 64.525 63.239 1.286 RESID 69 (I): CB 37.602 37.602 38.067 -0.465 RESID 69 (I): H 8.452 8.452 8.774 -0.322 RESID 70 (A): N 122.217 122.217 122.621 -0.404 RESID 70 (A): HA 3.964 3.964 3.995 -0.031 RESID 70 (A): C 179.564 179.564 179.913 -0.349 RESID 70 (A): CA 55.603 55.603 55.456 0.147 RESID 70 (A): CB 18.255 18.255 18.018 0.237 RESID 70 (A): H 8.286 8.286 8.436 -0.150 RESID 71 (Q): N 116.578 116.578 117.443 -0.865 RESID 71 (Q): HA 3.954 3.954 4.133 -0.179 RESID 71 (Q): CA 59.229 59.229 58.775 0.454 RESID 71 (Q): CB 28.648 28.648 28.574 0.074 RESID 71 (Q): H 7.934 7.934 8.103 -0.169 RESID 72 (Y): N 120.219 120.219 122.240 -2.021 RESID 72 (Y): HA 4.191 4.191 4.186 0.005 RESID 72 (Y): C 179.414 179.414 178.164 1.250 RESID 72 (Y): CA 61.653 61.653 61.555 0.098 RESID 72 (Y): CB 38.376 38.376 38.389 -0.014 RESID 72 (Y): H 8.240 8.240 7.671 0.569 RESID 73 (F): N 118.274 118.274 118.079 0.195 RESID 73 (F): HA 4.168 4.168 4.246 -0.078 RESID 73 (F): C 177.647 177.647 177.480 0.167 RESID 73 (F): CA 61.315 61.315 61.583 -0.268 RESID 73 (F): CB 38.365 38.365 39.214 -0.849 RESID 73 (F): H 8.366 8.366 8.962 -0.596 RESID 74 (A): N 121.474 121.474 121.421 0.053 RESID 74 (A): HA 3.861 3.861 4.074 -0.213 RESID 74 (A): C 179.197 179.197 179.472 -0.275 RESID 74 (A): CA 55.902 55.902 55.326 0.576 RESID 74 (A): CB 18.689 18.689 18.040 0.649 RESID 74 (A): H 8.576 8.576 7.952 0.624 RESID 75 (S): N 111.824 111.824 113.050 -1.226 RESID 75 (S): HA 4.009 4.009 4.202 -0.193 RESID 75 (S): CA 63.448 63.448 61.304 2.144 RESID 75 (S): H 8.232 8.232 8.167 0.065 RESID 76 (T): N 115.733 115.733 118.435 -2.702 RESID 76 (T): HA 3.444 3.444 4.106 -0.662 RESID 76 (T): C 176.476 176.476 176.334 0.142 RESID 76 (T): CA 67.971 67.971 66.293 1.678 RESID 76 (T): H 8.184 8.184 7.512 0.672 RESID 77 (M): N 119.747 119.747 121.488 -1.741 RESID 77 (M): HA 4.054 4.054 4.100 -0.046 RESID 77 (M): CA 59.326 59.326 59.238 0.088 RESID 77 (M): CB 31.995 31.995 32.374 -0.379 RESID 77 (M): H 8.169 8.169 7.500 0.669 RESID 78 (I): N 119.328 119.328 120.153 -0.825 RESID 78 (I): HA 3.478 3.478 3.653 -0.175 RESID 78 (I): CA 65.845 65.845 65.404 0.441 RESID 78 (I): CB 37.387 37.387 37.702 -0.315 RESID 78 (I): H 8.203 8.203 7.492 0.711 RESID 79 (I): N 119.686 119.686 119.867 -0.181 RESID 79 (I): HA 3.686 3.686 3.731 -0.045 RESID 79 (I): C 178.115 178.115 177.995 0.120 RESID 79 (I): CA 66.007 66.007 64.837 1.170 RESID 79 (I): CB 37.386 37.386 38.054 -0.668 RESID 79 (I): H 8.162 8.162 7.343 0.819 RESID 80 (V): N 118.126 118.126 120.166 -2.040 RESID 80 (V): HA 3.675 3.675 3.743 -0.068 RESID 80 (V): CA 67.149 67.149 65.593 1.556 RESID 80 (V): CB 31.511 31.511 30.954 0.557 RESID 80 (V): H 8.425 8.425 8.225 0.200 RESID 81 (G): N 107.212 107.212 108.566 -1.354 RESID 81 (G): C 174.948 174.948 176.435 -1.487 RESID 81 (G): CA 48.004 48.004 47.269 0.735 RESID 81 (G): H 8.672 8.672 8.379 0.293 RESID 82 (L): N 120.130 120.130 121.019 -0.889 RESID 82 (L): HA 4.027 4.027 4.072 -0.045 RESID 82 (L): C 178.413 178.413 178.974 -0.561 RESID 82 (L): CA 58.221 58.221 57.089 1.132 RESID 82 (L): CB 42.275 42.275 40.665 1.610 RESID 82 (L): H 8.692 8.692 7.903 0.789 RESID 83 (S): N 115.749 115.749 115.151 0.598 RESID 83 (S): HA 4.034 4.034 4.173 -0.139 RESID 83 (S): CA 63.693 63.693 61.925 1.768 RESID 83 (S): H 8.132 8.132 7.647 0.485 RESID 84 (V): N 121.493 121.493 122.107 -0.614 RESID 84 (V): HA 3.558 3.558 3.850 -0.292 RESID 84 (V): CA 67.677 67.677 65.452 2.225 RESID 84 (V): H 8.689 8.689 7.777 0.912 RESID 85 (V): N 116.720 116.720 119.023 -2.303 RESID 85 (V): HA 3.441 3.441 3.726 -0.285 RESID 85 (V): C 177.476 177.476 178.053 -0.577 RESID 85 (V): CA 67.544 67.544 65.985 1.559 RESID 85 (V): CB 31.383 31.383 30.360 1.023 RESID 85 (V): H 8.454 8.454 7.414 1.040 RESID 86 (V): N 118.694 118.694 117.064 1.630 RESID 86 (V): HA 3.358 3.358 3.758 -0.400 RESID 86 (V): C 177.915 177.915 177.609 0.306 RESID 86 (V): CA 67.618 67.618 65.578 2.040 RESID 86 (V): CB 31.823 31.823 31.297 0.526 RESID 86 (V): H 7.899 7.899 7.384 0.515 RESID 87 (T): N 115.939 115.939 113.411 2.528 RESID 87 (T): HA 3.614 3.614 4.063 -0.449 RESID 87 (T): C 175.144 175.144 176.495 -1.351 RESID 87 (T): CA 68.841 68.841 66.066 2.775 RESID 87 (T): H 7.771 7.771 7.486 0.285 RESID 88 (V): N 119.727 119.727 119.345 0.382 RESID 88 (V): HA 3.510 3.510 3.857 -0.347 RESID 88 (V): C 177.125 177.125 177.503 -0.378 RESID 88 (V): CA 67.571 67.571 65.700 1.871 RESID 88 (V): CB 31.587 31.587 30.990 0.597 RESID 88 (V): H 8.106 8.106 8.148 -0.042 RESID 89 (I): N 119.106 119.106 120.981 -1.875 RESID 89 (I): HA 3.971 3.971 3.850 0.121 RESID 89 (I): C 177.874 177.874 177.745 0.129 RESID 89 (I): CA 64.454 64.454 64.967 -0.513 RESID 89 (I): CB 37.881 37.881 37.853 0.028 RESID 89 (I): H 8.406 8.406 7.377 1.029 RESID 90 (V): N 118.919 118.919 118.079 0.840 RESID 90 (V): HA 3.825 3.825 3.725 0.100 RESID 90 (V): CA 64.469 64.469 65.079 -0.610 RESID 90 (V): H 8.144 8.144 7.640 0.504 RESID 91 (L): N 120.214 120.214 120.205 0.009 RESID 91 (L): HA 4.276 4.276 4.199 0.077 RESID 91 (L): CA 56.450 56.450 57.420 -0.970 RESID 91 (L): CB 42.156 42.156 41.858 0.298 RESID 91 (L): H 8.103 8.103 7.612 0.491 RESID 92 (Q): HA 4.218 4.218 4.108 0.110 RESID 92 (Q): C 175.901 175.901 178.079 -2.178 RESID 92 (Q): CA 57.581 57.581 58.314 -0.733 RESID 92 (Q): CB 29.610 29.610 28.665 0.945 RESID 93 (Y): N 119.718 119.718 117.630 2.088 RESID 93 (Y): HA 4.349 4.349 4.209 0.140 RESID 93 (Y): C 176.629 176.629 175.541 1.088 RESID 93 (Y): CA 59.972 59.972 60.366 -0.394 RESID 93 (Y): CB 39.004 39.004 38.686 0.318 RESID 93 (Y): H 8.100 8.100 7.901 0.200 RESID 94 (H): N 122.371 122.371 114.846 7.525 RESID 94 (H): HA 4.572 4.572 4.219 0.353 RESID 94 (H): CA 56.222 56.222 57.097 -0.875 RESID 94 (H): CB 29.778 29.778 28.098 1.680 RESID 94 (H): H 8.060 8.060 8.048 0.012 RESID 95 (H): N 121.349 121.349 118.512 2.837 RESID 95 (H): HA 4.550 4.550 4.502 0.048 RESID 95 (H): CA 56.096 56.096 55.543 0.553 RESID 95 (H): CB 29.769 29.769 30.654 -0.885 RESID 95 (H): H 8.232 8.232 8.193 0.039 RESID 96 (H): HA 4.558 4.558 4.247 0.311 RESID 96 (H): C 173.576 173.576 174.376 -0.800 RESID 96 (H): CA 55.461 55.461 56.692 -1.231 RESID 96 (H): CB 29.778 29.778 27.480 2.298 RESID 97 (D): N 123.696 123.696 119.786 3.910 RESID 97 (D): HA 4.826 4.826 4.901 -0.075 RESID 97 (D): CA 52.867 52.867 52.745 0.122 RESID 97 (D): CB 41.132 41.132 41.874 -0.742 RESID 97 (D): H 8.285 8.285 7.980 0.305 RESID 98 (P): HA 4.370 4.370 4.491 -0.121 RESID 98 (P): C 176.796 176.796 175.892 0.904 RESID 98 (P): CA 64.012 64.012 62.629 1.383 RESID 98 (P): CB 31.823 31.823 32.494 -0.671 RESID 99 (D): N 119.137 119.137 118.758 0.379 RESID 99 (D): HA 4.601 4.601 4.528 0.073 RESID 99 (D): C 176.763 176.763 177.063 -0.300 RESID 99 (D): CA 54.341 54.341 55.219 -0.878 RESID 99 (D): CB 41.050 41.050 40.877 0.173 RESID 99 (D): H 8.259 8.259 8.378 -0.119 RESID 100 (G): N 108.744 108.744 105.619 3.125 RESID 100 (G): C 175.056 175.056 174.341 0.715 RESID 100 (G): CA 45.867 45.867 45.272 0.595 RESID 100 (G): H 8.155 8.155 8.495 -0.340 RESID 101 (G): N 108.800 108.800 108.373 0.427 RESID 101 (G): C 174.526 174.526 174.330 0.196 RESID 101 (G): CA 45.784 45.784 45.172 0.612 RESID 101 (G): H 8.317 8.317 8.283 0.034 RESID 102 (E): N 120.334 120.334 121.589 -1.255 RESID 102 (E): HA 4.295 4.295 4.505 -0.210 RESID 102 (E): C 177.160 177.160 176.666 0.494 RESID 102 (E): CA 56.936 56.936 55.717 1.219 RESID 102 (E): CB 30.003 30.003 30.663 -0.659 RESID 102 (E): H 8.355 8.355 8.352 0.003 RESID 103 (G): N 109.395 109.395 107.335 2.060 RESID 103 (G): C 174.905 174.905 173.159 1.746 RESID 103 (G): CA 45.673 45.673 43.841 1.832 RESID 103 (G): H 8.446 8.446 8.059 0.387 RESID 104 (G): N 108.542 108.542 106.974 1.568 RESID 104 (G): C 174.905 174.905 174.229 0.676 RESID 104 (G): CA 45.641 45.641 45.248 0.393 RESID 104 (G): H 8.235 8.235 7.968 0.267 RESID 105 (G): N 108.542 108.542 110.800 -2.258 RESID 105 (G): C 174.526 174.526 174.911 -0.385 RESID 105 (G): CA 45.653 45.653 45.003 0.650 RESID 105 (G): H 8.235 8.235 8.236 -0.001 RESID 106 (E): N 120.310 120.310 121.774 -1.464 RESID 106 (E): HA 4.251 4.251 4.177 0.074 RESID 106 (E): C 177.363 177.363 177.248 0.115 RESID 106 (E): CA 57.441 57.441 55.963 1.478 RESID 106 (E): CB 29.610 29.610 30.364 -0.754 RESID 106 (E): H 8.380 8.380 8.115 0.265 RESID 107 (G): N 108.339 108.339 107.990 0.349 RESID 107 (G): C 175.755 175.755 176.255 -0.500 RESID 107 (G): CA 46.427 46.427 46.542 -0.115 RESID 107 (G): H 8.317 8.317 8.661 -0.344 RESID 108 (I): N 120.595 120.595 121.067 -0.472 RESID 108 (I): HA 3.949 3.949 3.702 0.247 RESID 108 (I): C 176.816 176.816 177.529 -0.713 RESID 108 (I): CA 65.522 65.522 64.451 1.071 RESID 108 (I): CB 37.484 37.484 37.665 -0.181 RESID 108 (I): H 8.099 8.099 8.086 0.013 RESID 109 (D): N 121.592 121.592 119.481 2.111 RESID 109 (D): HA 4.317 4.317 4.477 -0.160 RESID 109 (D): C 176.972 176.972 178.892 -1.920 RESID 109 (D): CA 57.157 57.157 58.123 -0.966 RESID 109 (D): CB 39.868 39.868 40.194 -0.326 RESID 109 (D): H 8.234 8.234 8.469 -0.235 RESID 110 (R): N 118.062 118.062 119.457 -1.395 RESID 110 (R): HA 4.014 4.014 4.122 -0.108 RESID 110 (R): C 176.625 176.625 178.732 -2.107 RESID 110 (R): CA 59.739 59.739 58.987 0.752 RESID 110 (R): CB 30.115 30.115 30.210 -0.095 RESID 110 (R): H 7.788 7.788 7.399 0.389 RESID 111 (L): N 120.157 120.157 120.679 -0.522 RESID 111 (L): HA 3.941 3.941 4.095 -0.154 RESID 111 (L): CA 58.442 58.442 57.955 0.487 RESID 111 (L): CB 41.974 41.974 41.850 0.124 RESID 111 (L): H 7.966 7.966 7.928 0.038 RESID 112 (C): N 116.886 116.886 118.389 -1.503 RESID 112 (C): HA 4.047 4.047 3.980 0.067 RESID 112 (C): C 177.817 177.817 176.818 0.999 RESID 112 (C): CA 64.614 64.614 63.932 0.682 RESID 112 (C): CB 27.053 27.053 27.623 -0.570 RESID 112 (C): H 8.405 8.405 8.029 0.376 RESID 113 (L): N 119.564 119.564 120.509 -0.945 RESID 113 (L): HA 4.059 4.059 3.864 0.195 RESID 113 (L): C 179.889 179.889 179.107 0.782 RESID 113 (L): CA 58.510 58.510 57.707 0.803 RESID 113 (L): CB 41.909 41.909 41.375 0.534 RESID 113 (L): H 8.165 8.165 7.772 0.393 RESID 114 (M): N 120.780 120.780 119.443 1.337 RESID 114 (M): HA 4.058 4.058 4.052 0.006 RESID 114 (M): C 178.998 178.998 177.920 1.078 RESID 114 (M): CA 59.512 59.512 58.997 0.515 RESID 114 (M): CB 31.952 31.952 32.545 -0.593 RESID 114 (M): H 8.487 8.487 8.278 0.209 RESID 115 (A): N 121.292 121.292 120.962 0.330 RESID 115 (A): HA 3.991 3.991 3.992 -0.001 RESID 115 (A): C 177.967 177.967 179.497 -1.530 RESID 115 (A): CA 55.595 55.595 54.778 0.817 RESID 115 (A): CB 18.239 18.239 17.874 0.365 RESID 115 (A): H 8.650 8.650 8.250 0.400 RESID 116 (F): N 116.448 116.448 118.577 -2.129 RESID 116 (F): HA 4.160 4.160 4.056 0.104 RESID 116 (F): C 178.156 178.156 176.953 1.203 RESID 116 (F): CA 61.427 61.427 60.806 0.621 RESID 116 (F): CB 38.386 38.386 39.474 -1.088 RESID 116 (F): H 8.643 8.643 7.640 1.003 RESID 117 (S): N 117.735 117.735 116.353 1.382 RESID 117 (S): HA 4.106 4.106 4.129 -0.023 RESID 117 (S): C 176.592 176.592 177.119 -0.527 RESID 117 (S): CA 63.216 63.216 62.255 0.960 RESID 117 (S): H 7.820 7.820 7.971 -0.151 RESID 118 (V): N 123.351 123.351 121.707 1.644 RESID 118 (V): HA 3.589 3.589 3.742 -0.153 RESID 118 (V): C 178.998 178.998 177.079 1.919 RESID 118 (V): CA 67.572 67.572 65.642 1.930 RESID 118 (V): CB 31.791 31.791 31.610 0.181 RESID 118 (V): H 8.564 8.564 7.554 1.010 RESID 119 (F): N 121.439 121.439 118.569 2.870 RESID 119 (F): HA 4.031 4.031 4.208 -0.177 RESID 119 (F): CA 61.672 61.672 60.880 0.792 RESID 119 (F): CB 38.397 38.397 38.054 0.343 RESID 119 (F): H 8.683 8.683 7.868 0.815 RESID 120 (T): HA 3.727 3.727 3.905 -0.178 RESID 120 (T): C 176.743 176.743 175.988 0.755 RESID 120 (T): CA 68.301 68.301 66.768 1.533 RESID 121 (I): N 118.724 118.724 119.593 -0.869 RESID 121 (I): HA 3.587 3.587 3.840 -0.253 RESID 121 (I): C 176.625 176.625 177.516 -0.891 RESID 121 (I): CA 65.501 65.501 64.882 0.619 RESID 121 (I): CB 37.452 37.452 37.572 -0.120 RESID 121 (I): H 8.021 8.021 7.323 0.698 RESID 122 (I): N 119.435 119.435 119.994 -0.559 RESID 122 (I): HA 3.620 3.620 3.669 -0.049 RESID 122 (I): C 177.540 177.540 177.650 -0.110 RESID 122 (I): CA 65.522 65.522 64.186 1.336 RESID 122 (I): CB 37.441 37.441 37.786 -0.345 RESID 122 (I): H 7.894 7.894 8.173 -0.279 RESID 123 (C): N 116.809 116.809 119.311 -2.502 RESID 123 (C): HA 3.885 3.885 3.449 0.436 RESID 123 (C): C 177.425 177.425 176.402 1.023 RESID 123 (C): CA 64.121 64.121 63.165 0.956 RESID 123 (C): CB 26.940 26.940 27.318 -0.378 RESID 123 (C): H 8.206 8.206 7.493 0.713 RESID 124 (T): N 115.712 115.712 115.735 -0.023 RESID 124 (T): HA 3.710 3.710 3.963 -0.253 RESID 124 (T): CA 68.236 68.236 66.361 1.875 RESID 124 (T): H 7.901 7.901 7.786 0.115 RESID 125 (I): N 118.755 118.755 119.775 -1.020 RESID 125 (I): HA 3.717 3.717 3.949 -0.232 RESID 125 (I): CA 65.759 65.759 63.620 2.139 RESID 125 (I): CB 37.623 37.623 37.681 -0.058 RESID 125 (I): H 7.939 7.939 7.375 0.564 RESID 126 (G): N 105.948 105.948 109.378 -3.430 RESID 126 (G): C 175.794 175.794 175.923 -0.129 RESID 126 (G): CA 46.427 46.427 47.287 -0.860 RESID 126 (G): H 8.383 8.383 7.806 0.577 RESID 127 (I): N 120.859 120.859 117.917 2.942 RESID 127 (I): HA 3.959 3.959 4.185 -0.226 RESID 127 (I): C 177.090 177.090 177.089 0.001 RESID 127 (I): CA 63.120 63.120 62.946 0.174 RESID 127 (I): CB 37.742 37.742 38.127 -0.385 RESID 127 (I): H 8.095 8.095 7.344 0.751 RESID 128 (L): N 122.601 122.601 123.223 -0.622 RESID 128 (L): HA 4.118 4.118 4.100 0.018 RESID 128 (L): C 178.269 178.269 177.993 0.276 RESID 128 (L): CA 57.521 57.521 58.127 -0.606 RESID 128 (L): CB 42.130 42.130 42.181 -0.051 RESID 128 (L): H 8.373 8.373 7.442 0.931 RESID 129 (M): N 116.856 116.856 116.734 0.122 RESID 129 (M): HA 4.117 4.117 4.191 -0.074 RESID 129 (M): C 176.393 176.393 178.052 -1.659 RESID 129 (M): CA 57.183 57.183 58.295 -1.112 RESID 129 (M): H 7.992 7.992 7.916 0.076 RESID 130 (S): N 112.314 112.314 114.195 -1.881 RESID 130 (S): HA 4.407 4.407 4.418 -0.011 RESID 130 (S): C 173.598 173.598 174.640 -1.042 RESID 130 (S): CA 59.453 59.453 59.289 0.164 RESID 130 (S): CB 63.992 63.992 63.941 0.051 RESID 130 (S): H 7.511 7.511 7.620 -0.109 RESID 131 (A): N 124.666 124.666 123.820 0.846 RESID 131 (A): HA 4.471 4.471 4.772 -0.301 RESID 131 (A): CA 51.231 51.231 49.355 1.876 RESID 131 (A): CB 18.419 18.419 19.451 -1.032 RESID 131 (A): H 7.704 7.704 7.843 -0.139 RESID 132 (P): HA 4.401 4.401 4.633 -0.232 RESID 132 (P): C 176.530 176.530 176.324 0.206 RESID 132 (P): CA 64.164 64.164 62.494 1.670 RESID 132 (P): CB 31.192 31.192 32.319 -1.127 RESID 133 (N): N 114.774 114.774 118.906 -4.132 RESID 133 (N): HA 4.534 4.534 4.959 -0.425 RESID 133 (N): C 175.456 175.456 174.765 0.691 RESID 133 (N): CA 54.058 54.058 52.816 1.242 RESID 133 (N): CB 38.435 38.435 39.784 -1.349 RESID 133 (N): H 8.180 8.180 8.712 -0.532 RESID 134 (F): N 118.679 118.679 125.954 -7.275 RESID 134 (F): HA 4.538 4.538 4.670 -0.132 RESID 134 (F): C 175.080 175.080 174.963 0.117 RESID 134 (F): CA 58.653 58.653 57.537 1.116 RESID 134 (F): CB 39.594 39.594 38.791 0.803 RESID 134 (F): H 7.953 7.953 8.647 -0.694 RESID 135 (V): N 115.300 115.300 116.444 -1.144 RESID 135 (V): HA 4.063 4.063 4.520 -0.457 RESID 135 (V): C 174.837 174.837 174.385 0.452 RESID 135 (V): CA 62.330 62.330 59.823 2.507 RESID 135 (V): CB 32.947 32.947 34.866 -1.919 RESID 135 (V): H 7.556 7.556 7.191 0.365 RESID 136 (E): N 121.084 121.084 119.198 1.886 RESID 136 (E): HA 4.281 4.281 4.568 -0.287 RESID 136 (E): C 174.971 174.971 176.060 -1.089 RESID 136 (E): CA 56.302 56.302 55.129 1.173 RESID 136 (E): CB 29.836 29.836 31.023 -1.187 RESID 136 (E): H 7.851 7.851 8.243 -0.392 N HA C CA CB H RESID 6 (E): -1.197 -0.105 -0.589 0.461 0.392 -0.437 RESID 7 (L): -1.188 -0.070 -0.991 -1.039 -0.152 -0.143 RESID 8 (Y): -0.337 -0.032 -0.188 -0.221 0.409 0.022 RESID 9 (Y): -1.397 -0.031 0.097 -0.094 -0.217 0.079 RESID 10 (G): -1.067 ----- -0.509 0.274 ----- 0.214 RESID 11 (L): -1.443 0.141 -0.460 0.090 0.130 0.505 RESID 12 (N): -1.005 -0.021 -0.889 0.180 1.345 0.112 RESID 13 (L): -2.299 0.043 -0.598 -0.233 0.084 -0.139 RESID 14 (L): 0.907 0.223 ----- -1.377 0.472 0.437 RESID 15 (I): 2.922 -0.260 ----- -1.219 2.260 0.250 RESID 16 (P): ----- -0.188 -1.520 0.873 -0.067 ----- RESID 17 (C): -4.456 -0.070 0.199 -0.012 -0.492 -0.258 RESID 18 (V): 1.861 -0.252 ----- 0.805 -0.380 0.453 RESID 19 (L): 0.083 0.062 -0.181 -0.186 0.100 0.728 RESID 20 (I): -1.630 0.129 -1.142 -0.523 -0.018 -0.232 RESID 21 (S): 0.426 0.194 -0.405 1.599 ----- 0.079 RESID 22 (A): -2.874 0.021 ----- 0.988 -0.031 0.456 RESID 23 (L): ----- 0.016 ----- 0.712 ----- ----- RESID 24 (A): -2.109 -0.087 -0.470 0.658 0.245 0.580 RESID 25 (L): -4.230 0.147 -0.198 -0.035 -0.010 0.398 RESID 26 (L): -5.768 0.103 -0.801 -0.569 0.187 0.512 RESID 27 (V): -3.117 -0.123 ----- 0.526 -0.153 0.630 RESID 28 (F): -2.876 0.108 -1.606 -0.319 -0.300 -0.147 RESID 29 (L): -0.964 0.176 0.657 -1.273 -0.705 -0.100 RESID 30 (L): 0.832 -0.260 ----- 2.395 -0.249 0.270 RESID 31 (P): ----- 0.014 0.222 0.652 0.754 ----- RESID 32 (A): -3.255 -0.260 0.745 1.689 -1.422 0.604 RESID 33 (D): -0.466 -0.380 -0.114 -0.006 0.009 -0.323 RESID 34 (S): 1.013 -0.103 -0.253 1.133 -0.326 -0.014 RESID 35 (G): 1.659 ----- -0.002 1.406 ----- 0.569 RESID 36 (E): 0.296 0.341 ----- -1.030 0.072 -0.022 RESID 37 (K): 4.608 -0.125 ----- -0.763 -0.144 0.238 RESID 38 (I): -1.564 -0.256 ----- 1.765 -0.139 0.771 RESID 39 (S): -0.935 -0.160 -0.781 1.345 ----- 0.204 RESID 40 (L): 1.549 -0.329 -0.456 1.460 0.327 -0.118 RESID 41 (G): -1.591 ----- ----- 0.808 ----- 0.705 RESID 42 (I): ----- -0.260 ----- 1.758 ----- ----- RESID 43 (T): -0.324 -0.316 -0.362 0.476 ----- 0.519 RESID 44 (V): 4.016 -0.230 0.914 1.429 0.775 0.186 RESID 45 (L): -2.333 -0.049 1.440 0.564 -0.039 0.748 RESID 46 (L): 1.133 -0.031 -0.270 0.605 0.205 0.559 RESID 47 (S): 0.472 -0.236 ----- 1.705 0.146 0.236 RESID 48 (L): ----- -0.387 -0.262 0.017 -0.147 ----- RESID 49 (T): 1.287 -0.337 -0.804 2.282 ----- 0.514 RESID 50 (V): -2.032 -0.253 -0.698 1.606 0.544 0.612 RESID 51 (F): -1.478 -0.033 -0.664 -0.041 ----- 0.296 RESID 52 (M): -3.632 0.573 0.032 -0.687 -0.565 -0.424 RESID 53 (L): 1.811 -0.002 -1.261 0.903 1.075 0.511 RESID 54 (L): -2.002 -0.088 -0.604 0.125 0.015 0.865 RESID 55 (V): 2.495 -0.295 -0.390 0.728 0.643 0.137 RESID 56 (A): -1.714 -0.099 0.518 0.334 0.164 -0.274 RESID 57 (E): -5.877 0.137 -1.246 -1.541 -0.219 0.021 RESID 58 (I): -0.378 0.183 -1.145 -0.902 -0.129 0.103 RESID 59 (M): -1.221 -0.368 ----- 2.591 0.148 0.106 RESID 60 (P): ----- -0.099 0.027 0.980 -1.296 ----- RESID 61 (S): 2.760 -0.142 1.153 -0.240 0.367 -0.025 RESID 62 (T): -3.249 -0.069 -0.640 -0.080 ----- 0.040 RESID 63 (S): -1.193 0.013 -0.297 -0.591 0.611 0.263 RESID 64 (D): -0.543 -0.226 0.971 1.768 0.624 -0.041 RESID 65 (S): -5.699 0.164 -0.288 -0.963 0.732 -0.482 RESID 66 (S): -2.477 -0.081 ----- 1.679 0.506 -0.201 RESID 67 (P): ----- -0.285 0.874 0.759 -0.537 ----- RESID 68 (S): -3.967 -0.156 -0.409 0.143 -1.031 -0.283 RESID 69 (I): -3.003 -0.103 0.831 1.286 -0.465 -0.322 RESID 70 (A): -0.404 -0.031 -0.349 0.147 0.237 -0.150 RESID 71 (Q): -0.865 -0.179 ----- 0.454 0.074 -0.169 RESID 72 (Y): -2.021 0.005 1.250 0.098 -0.014 0.569 RESID 73 (F): 0.195 -0.078 0.167 -0.268 -0.849 -0.596 RESID 74 (A): 0.053 -0.213 -0.275 0.576 0.649 0.624 RESID 75 (S): -1.226 -0.193 ----- 2.144 ----- 0.065 RESID 76 (T): -2.702 -0.662 0.142 1.678 ----- 0.672 RESID 77 (M): -1.741 -0.046 ----- 0.088 -0.379 0.669 RESID 78 (I): -0.825 -0.175 ----- 0.441 -0.315 0.711 RESID 79 (I): -0.181 -0.045 0.120 1.170 -0.668 0.819 RESID 80 (V): -2.040 -0.068 ----- 1.556 0.557 0.200 RESID 81 (G): -1.354 ----- -1.487 0.735 ----- 0.293 RESID 82 (L): -0.889 -0.045 -0.561 1.132 1.610 0.789 RESID 83 (S): 0.598 -0.139 ----- 1.768 ----- 0.485 RESID 84 (V): -0.614 -0.292 ----- 2.225 ----- 0.912 RESID 85 (V): -2.303 -0.285 -0.577 1.559 1.023 1.040 RESID 86 (V): 1.630 -0.400 0.306 2.040 0.526 0.515 RESID 87 (T): 2.528 -0.449 -1.351 2.775 ----- 0.285 RESID 88 (V): 0.382 -0.347 -0.378 1.871 0.597 -0.042 RESID 89 (I): -1.875 0.121 0.129 -0.513 0.028 1.029 RESID 90 (V): 0.840 0.100 ----- -0.610 ----- 0.504 RESID 91 (L): 0.009 0.077 ----- -0.970 0.298 0.491 RESID 92 (Q): ----- 0.110 -2.178 -0.733 0.945 ----- RESID 93 (Y): 2.088 0.140 1.088 -0.394 0.318 0.200 RESID 94 (H): 7.525 0.353 ----- -0.875 1.680 0.012 RESID 95 (H): 2.837 0.048 ----- 0.553 -0.885 0.039 RESID 96 (H): ----- 0.311 -0.800 -1.231 2.298 ----- RESID 97 (D): 3.910 -0.075 ----- 0.122 -0.742 0.305 RESID 98 (P): ----- -0.121 0.904 1.383 -0.671 ----- RESID 99 (D): 0.379 0.073 -0.300 -0.878 0.173 -0.119 RESID 100 (G): 3.125 ----- 0.715 0.595 ----- -0.340 RESID 101 (G): 0.427 ----- 0.196 0.612 ----- 0.034 RESID 102 (E): -1.255 -0.210 0.494 1.219 -0.659 0.003 RESID 103 (G): 2.060 ----- 1.746 1.832 ----- 0.387 RESID 104 (G): 1.568 ----- 0.676 0.393 ----- 0.267 RESID 105 (G): -2.258 ----- -0.385 0.650 ----- -0.001 RESID 106 (E): -1.464 0.074 0.115 1.478 -0.754 0.265 RESID 107 (G): 0.349 ----- -0.500 -0.115 ----- -0.344 RESID 108 (I): -0.472 0.247 -0.713 1.071 -0.181 0.013 RESID 109 (D): 2.111 -0.160 -1.920 -0.966 -0.326 -0.235 RESID 110 (R): -1.395 -0.108 -2.107 0.752 -0.095 0.389 RESID 111 (L): -0.522 -0.154 ----- 0.487 0.124 0.038 RESID 112 (C): -1.503 0.067 0.999 0.682 -0.570 0.376 RESID 113 (L): -0.945 0.195 0.782 0.803 0.534 0.393 RESID 114 (M): 1.337 0.006 1.078 0.515 -0.593 0.209 RESID 115 (A): 0.330 -0.001 -1.530 0.817 0.365 0.400 RESID 116 (F): -2.129 0.104 1.203 0.621 -1.088 1.003 RESID 117 (S): 1.382 -0.023 -0.527 0.960 ----- -0.151 RESID 118 (V): 1.644 -0.153 1.919 1.930 0.181 1.010 RESID 119 (F): 2.870 -0.177 ----- 0.792 0.343 0.815 RESID 120 (T): ----- -0.178 0.755 1.533 ----- ----- RESID 121 (I): -0.869 -0.253 -0.891 0.619 -0.120 0.698 RESID 122 (I): -0.559 -0.049 -0.110 1.336 -0.345 -0.279 RESID 123 (C): -2.502 0.436 1.023 0.956 -0.378 0.713 RESID 124 (T): -0.023 -0.253 ----- 1.875 ----- 0.115 RESID 125 (I): -1.020 -0.232 ----- 2.139 -0.058 0.564 RESID 126 (G): -3.430 ----- -0.129 -0.860 ----- 0.577 RESID 127 (I): 2.942 -0.226 0.001 0.174 -0.385 0.751 RESID 128 (L): -0.622 0.018 0.276 -0.606 -0.051 0.931 RESID 129 (M): 0.122 -0.074 -1.659 -1.112 ----- 0.076 RESID 130 (S): -1.881 -0.011 -1.042 0.164 0.051 -0.109 RESID 131 (A): 0.846 -0.301 ----- 1.876 -1.032 -0.139 RESID 132 (P): ----- -0.232 0.206 1.670 -1.127 ----- RESID 133 (N): -4.132 -0.425 0.691 1.242 -1.349 -0.532 RESID 134 (F): -7.275 -0.132 0.117 1.116 0.803 -0.694 RESID 135 (V): -1.144 -0.457 0.452 2.507 -1.919 0.365 RESID 136 (E): 1.886 -0.287 -1.089 1.173 -1.187 -0.392 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 120 Average Difference: 0.554 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 132 Average Difference: 0.080 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 100 Average Difference: 0.160 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 132 Average Difference: -0.580 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 0.704 ppm Count: 103 Average Difference: -0.011 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 120 Average Difference: -0.228 +/- 0.403 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.733 -1.702 RESID 5 (E): HA 4.023 4.023 4.003 0.020 RESID 5 (E): C 178.676 178.676 178.444 0.232 RESID 5 (E): CA 59.308 59.308 59.496 -0.188 RESID 5 (E): CB 29.905 29.905 29.217 0.688 RESID 5 (E): H 7.978 7.978 8.647 -0.669 RESID 6 (E): N 118.528 118.528 119.383 -0.855 RESID 6 (E): HA 4.033 4.033 4.183 -0.150 RESID 6 (E): C 178.335 178.335 178.580 -0.245 RESID 6 (E): CA 59.526 59.526 58.724 0.803 RESID 6 (E): CB 29.739 29.739 28.499 1.240 RESID 6 (E): H 8.159 8.159 8.756 -0.597 RESID 7 (L): N 119.046 119.046 122.397 -3.351 RESID 7 (L): HA 4.019 4.019 3.957 0.062 RESID 7 (L): C 178.172 178.172 179.176 -1.004 RESID 7 (L): CA 58.024 58.024 58.862 -0.838 RESID 7 (L): CB 41.907 41.907 42.048 -0.141 RESID 7 (L): H 7.859 7.859 7.694 0.165 RESID 8 (Y): N 117.575 117.575 116.135 1.440 RESID 8 (Y): HA 4.097 4.097 4.222 -0.125 RESID 8 (Y): C 177.996 177.996 178.008 -0.012 RESID 8 (Y): CA 60.965 60.965 60.099 0.866 RESID 8 (Y): CB 38.223 38.223 37.949 0.274 RESID 8 (Y): H 7.983 7.983 7.809 0.174 RESID 9 (Y): N 119.102 119.102 121.408 -2.306 RESID 9 (Y): HA 4.131 4.131 4.093 0.038 RESID 9 (Y): C 178.111 178.111 177.950 0.161 RESID 9 (Y): CA 61.429 61.429 61.610 -0.181 RESID 9 (Y): CB 38.322 38.322 38.328 -0.006 RESID 9 (Y): H 8.262 8.262 7.978 0.284 RESID 10 (G): N 105.758 105.758 106.454 -0.696 RESID 10 (G): C 175.281 175.281 176.024 -0.743 RESID 10 (G): CA 47.308 47.308 47.132 0.176 RESID 10 (G): H 8.395 8.395 8.568 -0.173 RESID 11 (L): N 121.046 121.046 122.693 -1.647 RESID 11 (L): HA 4.029 4.029 3.902 0.127 RESID 11 (L): C 177.943 177.943 178.822 -0.879 RESID 11 (L): CA 58.259 58.259 58.469 -0.210 RESID 11 (L): CB 41.896 41.896 41.877 0.019 RESID 11 (L): H 8.496 8.496 7.595 0.901 RESID 12 (N): N 115.257 115.257 116.112 -0.855 RESID 12 (N): HA 4.351 4.351 4.428 -0.077 RESID 12 (N): C 175.617 175.617 176.983 -1.366 RESID 12 (N): CA 56.044 56.044 55.650 0.394 RESID 12 (N): CB 39.643 39.643 38.342 1.302 RESID 12 (N): H 7.867 7.867 8.046 -0.179 RESID 13 (L): N 115.485 115.485 117.643 -2.158 RESID 13 (L): HA 4.381 4.381 4.412 -0.031 RESID 13 (L): C 177.603 177.603 178.165 -0.562 RESID 13 (L): CA 56.297 56.297 56.489 -0.192 RESID 13 (L): CB 42.221 42.221 42.538 -0.317 RESID 13 (L): H 7.405 7.405 7.322 0.083 RESID 14 (L): N 121.588 121.588 120.995 0.593 RESID 14 (L): HA 4.229 4.229 4.082 0.147 RESID 14 (L): CA 56.314 56.314 57.715 -1.401 RESID 14 (L): CB 42.156 42.156 41.879 0.277 RESID 14 (L): H 8.152 8.152 7.769 0.383 RESID 15 (I): N 124.062 124.062 121.338 2.724 RESID 15 (I): HA 3.505 3.505 3.769 -0.264 RESID 15 (I): CA 65.938 65.938 67.163 -1.225 RESID 15 (I): CB 37.441 37.441 35.138 2.303 RESID 15 (I): H 8.053 8.053 7.849 0.204 RESID 16 (P): HA 4.110 4.110 4.271 -0.161 RESID 16 (P): C 177.481 177.481 178.983 -1.502 RESID 16 (P): CA 66.636 66.636 65.740 0.896 RESID 16 (P): CB 31.007 31.007 31.014 -0.007 RESID 17 (C): N 113.246 113.246 117.625 -4.379 RESID 17 (C): HA 3.931 3.931 3.904 0.027 RESID 17 (C): C 177.471 177.471 177.286 0.185 RESID 17 (C): CA 64.467 64.467 64.560 -0.093 RESID 17 (C): CB 26.898 26.898 27.354 -0.456 RESID 17 (C): H 7.212 7.212 7.489 -0.277 RESID 18 (V): N 121.584 121.584 119.563 2.021 RESID 18 (V): HA 3.549 3.549 3.733 -0.184 RESID 18 (V): CA 66.975 66.975 66.191 0.784 RESID 18 (V): CB 31.769 31.769 32.098 -0.329 RESID 18 (V): H 8.430 8.430 7.980 0.450 RESID 19 (L): N 121.697 121.697 121.766 -0.069 RESID 19 (L): HA 3.958 3.958 3.951 0.007 RESID 19 (L): C 178.109 178.109 178.146 -0.037 RESID 19 (L): CA 58.271 58.271 58.217 0.054 RESID 19 (L): CB 41.971 41.971 41.696 0.275 RESID 19 (L): H 8.236 8.236 7.508 0.728 RESID 20 (I): N 116.592 116.592 117.384 -0.792 RESID 20 (I): HA 3.617 3.617 3.553 0.064 RESID 20 (I): C 176.990 176.990 177.959 -0.969 RESID 20 (I): CA 65.162 65.162 65.396 -0.234 RESID 20 (I): CB 37.441 37.441 37.352 0.089 RESID 20 (I): H 8.316 8.316 8.337 -0.021 RESID 21 (S): N 115.835 115.835 116.062 -0.227 RESID 21 (S): HA 4.054 4.054 4.103 -0.049 RESID 21 (S): C 176.114 176.114 176.567 -0.453 RESID 21 (S): CA 63.600 63.600 61.825 1.775 RESID 21 (S): H 7.764 7.764 7.713 0.051 RESID 22 (A): N 122.587 122.587 125.103 -2.516 RESID 22 (A): HA 3.957 3.957 4.086 -0.129 RESID 22 (A): CA 56.071 56.071 54.810 1.261 RESID 22 (A): CB 18.245 18.245 18.255 -0.010 RESID 22 (A): H 8.242 8.242 7.836 0.406 RESID 23 (L): HA 3.934 3.934 3.960 -0.026 RESID 23 (L): CA 58.245 58.245 57.664 0.581 RESID 24 (A): N 119.601 119.601 121.295 -1.694 RESID 24 (A): HA 3.945 3.945 4.043 -0.098 RESID 24 (A): C 178.759 178.759 179.898 -1.139 RESID 24 (A): CA 55.452 55.452 54.988 0.464 RESID 24 (A): CB 18.309 18.309 18.543 -0.234 RESID 24 (A): H 8.324 8.324 7.744 0.580 RESID 25 (L): N 116.470 116.470 120.503 -4.033 RESID 25 (L): HA 3.955 3.955 4.112 -0.157 RESID 25 (L): C 178.370 178.370 178.406 -0.036 RESID 25 (L): CA 58.173 58.173 57.771 0.402 RESID 25 (L): CB 41.952 41.952 42.063 -0.111 RESID 25 (L): H 8.063 8.063 7.614 0.449 RESID 26 (L): N 112.846 112.846 118.918 -6.072 RESID 26 (L): HA 4.048 4.048 4.000 0.048 RESID 26 (L): C 178.264 178.264 178.883 -0.619 RESID 26 (L): CA 58.232 58.232 58.211 0.021 RESID 26 (L): CB 42.116 42.116 41.840 0.276 RESID 26 (L): H 8.096 8.096 7.551 0.545 RESID 27 (V): N 114.825 114.825 117.634 -2.809 RESID 27 (V): HA 3.560 3.560 3.671 -0.111 RESID 27 (V): CA 66.180 66.180 65.645 0.534 RESID 27 (V): CB 31.662 31.662 31.749 -0.087 RESID 27 (V): H 7.901 7.901 7.613 0.288 RESID 28 (F): N 116.056 116.056 117.942 -1.886 RESID 28 (F): HA 4.268 4.268 4.105 0.163 RESID 28 (F): C 176.498 176.498 178.044 -1.546 RESID 28 (F): CA 60.731 60.731 62.127 -1.396 RESID 28 (F): CB 38.365 38.365 38.654 -0.289 RESID 28 (F): H 7.951 7.951 7.477 0.474 RESID 29 (L): N 116.753 116.753 118.193 -1.440 RESID 29 (L): HA 4.335 4.335 4.252 0.083 RESID 29 (L): C 176.971 176.971 176.541 0.430 RESID 29 (L): CA 55.598 55.598 57.393 -1.795 RESID 29 (L): CB 41.956 41.956 42.536 -0.580 RESID 29 (L): H 7.923 7.923 7.745 0.178 RESID 30 (L): N 119.945 119.945 118.556 1.389 RESID 30 (L): HA 4.419 4.419 4.781 -0.362 RESID 30 (L): CA 54.251 54.251 51.878 2.373 RESID 30 (L): CB 41.985 41.985 41.566 0.419 RESID 30 (L): H 7.463 7.463 7.176 0.287 RESID 31 (P): HA 4.483 4.483 4.486 -0.003 RESID 31 (P): C 176.353 176.353 175.905 0.448 RESID 31 (P): CA 63.133 63.133 62.833 0.300 RESID 31 (P): CB 31.189 31.189 30.982 0.207 RESID 32 (A): N 123.652 123.652 127.913 -4.261 RESID 32 (A): HA 4.242 4.242 4.517 -0.275 RESID 32 (A): C 177.196 177.196 177.167 0.029 RESID 32 (A): CA 52.857 52.857 50.767 2.090 RESID 32 (A): CB 19.335 19.335 20.992 -1.657 RESID 32 (A): H 8.195 8.195 7.726 0.469 RESID 33 (D): N 118.001 118.001 117.747 0.254 RESID 33 (D): HA 4.553 4.553 4.633 -0.080 RESID 33 (D): C 176.625 176.625 176.379 0.246 RESID 33 (D): CA 54.352 54.352 54.930 -0.578 RESID 33 (D): CB 41.214 41.214 40.022 1.192 RESID 33 (D): H 8.239 8.239 8.573 -0.334 RESID 34 (S): N 115.720 115.720 115.150 0.570 RESID 34 (S): HA 4.293 4.293 4.442 -0.149 RESID 34 (S): C 175.478 175.478 175.679 -0.201 RESID 34 (S): CA 60.288 60.288 58.808 1.480 RESID 34 (S): CB 63.500 63.500 63.891 -0.390 RESID 34 (S): H 8.172 8.172 7.983 0.189 RESID 35 (G): N 109.872 109.872 111.239 -1.367 RESID 35 (G): C 175.245 175.245 174.744 0.501 RESID 35 (G): CA 46.463 46.463 44.773 1.690 RESID 35 (G): H 8.473 8.473 8.289 0.184 RESID 36 (E): N 121.668 121.668 120.652 1.016 RESID 36 (E): HA 4.185 4.185 4.019 0.166 RESID 36 (E): CA 58.361 58.361 59.097 -0.736 RESID 36 (E): CB 29.664 29.664 29.656 0.008 RESID 36 (E): H 8.240 8.240 8.321 -0.081 RESID 37 (K): N 124.380 124.380 118.454 5.926 RESID 37 (K): HA 3.934 3.934 3.853 0.081 RESID 37 (K): CA 58.205 58.205 60.109 -1.904 RESID 37 (K): CB 31.843 31.843 32.026 -0.183 RESID 37 (K): H 8.433 8.433 8.440 -0.007 RESID 38 (I): N 116.747 116.747 115.808 0.939 RESID 38 (I): HA 3.696 3.696 3.874 -0.178 RESID 38 (I): CA 64.800 64.800 64.111 0.690 RESID 38 (I): CB 37.774 37.774 37.220 0.554 RESID 38 (I): H 8.249 8.249 7.909 0.340 RESID 39 (S): N 115.805 115.805 117.570 -1.765 RESID 39 (S): HA 4.027 4.027 4.181 -0.154 RESID 39 (S): C 176.123 176.123 176.675 -0.552 RESID 39 (S): CA 63.514 63.514 61.672 1.842 RESID 39 (S): H 8.136 8.136 7.416 0.720 RESID 40 (L): N 121.327 121.327 120.640 0.687 RESID 40 (L): HA 3.966 3.966 4.177 -0.211 RESID 40 (L): C 178.392 178.392 178.920 -0.528 RESID 40 (L): CA 58.256 58.256 56.914 1.342 RESID 40 (L): CB 41.909 41.909 41.411 0.498 RESID 40 (L): H 8.228 8.228 7.704 0.524 RESID 41 (G): N 107.044 107.044 108.810 -1.766 RESID 41 (G): CA 48.005 48.005 47.507 0.498 RESID 41 (G): H 8.482 8.482 8.312 0.170 RESID 42 (I): HA 3.661 3.661 3.970 -0.309 RESID 42 (I): CA 65.217 65.217 64.054 1.163 RESID 43 (T): N 117.322 117.322 118.579 -1.257 RESID 43 (T): HA 3.625 3.625 3.991 -0.366 RESID 43 (T): C 175.995 175.995 176.534 -0.539 RESID 43 (T): CA 68.666 68.666 67.986 0.680 RESID 43 (T): H 8.011 8.011 7.439 0.572 RESID 44 (V): N 123.833 123.833 119.957 3.876 RESID 44 (V): HA 3.569 3.569 3.796 -0.227 RESID 44 (V): C 178.191 178.191 177.263 0.928 RESID 44 (V): CA 67.248 67.248 65.529 1.719 RESID 44 (V): CB 31.576 31.576 30.873 0.703 RESID 44 (V): H 8.278 8.278 8.093 0.185 RESID 45 (L): N 118.865 118.865 121.331 -2.466 RESID 45 (L): HA 4.048 4.048 4.148 -0.100 RESID 45 (L): C 180.075 180.075 178.345 1.730 RESID 45 (L): CA 58.717 58.717 57.934 0.783 RESID 45 (L): CB 41.974 41.974 41.781 0.193 RESID 45 (L): H 8.038 8.038 7.286 0.752 RESID 46 (L): N 120.099 120.099 118.766 1.333 RESID 46 (L): HA 3.982 3.982 3.992 -0.010 RESID 46 (L): C 178.433 178.433 178.754 -0.321 RESID 46 (L): CA 58.396 58.396 57.936 0.460 RESID 46 (L): CB 41.968 41.968 41.779 0.189 RESID 46 (L): H 8.887 8.887 8.456 0.431 RESID 47 (S): N 115.346 115.346 114.717 0.629 RESID 47 (S): HA 4.046 4.046 4.285 -0.239 RESID 47 (S): CA 63.653 63.653 61.252 2.401 RESID 47 (S): CB 63.274 63.274 62.974 0.300 RESID 47 (S): H 8.128 8.128 8.139 -0.011 RESID 48 (L): HA 3.956 3.956 4.193 -0.237 RESID 48 (L): C 178.008 178.008 178.307 -0.299 RESID 48 (L): CA 58.397 58.397 58.048 0.348 RESID 48 (L): CB 41.888 41.888 42.087 -0.200 RESID 49 (T): N 115.799 115.799 114.421 1.378 RESID 49 (T): HA 3.725 3.725 4.007 -0.282 RESID 49 (T): C 175.952 175.952 177.065 -1.113 RESID 49 (T): CA 68.782 68.782 66.757 2.025 RESID 49 (T): H 8.267 8.267 7.700 0.567 RESID 50 (V): N 118.667 118.667 120.532 -1.865 RESID 50 (V): HA 3.511 3.511 3.796 -0.285 RESID 50 (V): C 177.285 177.285 178.086 -0.801 RESID 50 (V): CA 67.360 67.360 66.619 0.741 RESID 50 (V): CB 31.662 31.662 31.347 0.315 RESID 50 (V): H 8.178 8.178 7.612 0.566 RESID 51 (F): N 118.529 118.529 119.705 -1.176 RESID 51 (F): HA 4.150 4.150 4.122 0.028 RESID 51 (F): C 177.051 177.051 177.626 -0.575 RESID 51 (F): CA 61.907 61.907 62.085 -0.178 RESID 51 (F): H 8.255 8.255 8.071 0.184 RESID 52 (M): N 116.331 116.331 119.571 -3.240 RESID 52 (M): HA 4.128 4.128 3.572 0.556 RESID 52 (M): C 178.115 178.115 178.169 -0.054 RESID 52 (M): CA 58.882 58.882 59.222 -0.340 RESID 52 (M): CB 31.930 31.930 32.504 -0.574 RESID 52 (M): H 8.408 8.408 8.845 -0.437 RESID 53 (L): N 119.984 119.984 119.450 0.534 RESID 53 (L): HA 3.975 3.975 3.967 0.008 RESID 53 (L): C 178.244 178.244 179.448 -1.204 RESID 53 (L): CA 58.144 58.144 57.941 0.204 RESID 53 (L): CB 42.116 42.116 40.807 1.309 RESID 53 (L): H 8.099 8.099 7.616 0.483 RESID 54 (L): N 118.145 118.145 119.747 -1.602 RESID 54 (L): HA 3.978 3.978 3.815 0.163 RESID 54 (L): C 178.026 178.026 179.132 -1.106 RESID 54 (L): CA 58.259 58.259 58.096 0.163 RESID 54 (L): CB 42.116 42.116 41.822 0.294 RESID 54 (L): H 8.040 8.040 7.321 0.719 RESID 55 (V): N 117.236 117.236 117.550 -0.314 RESID 55 (V): HA 3.422 3.422 3.630 -0.208 RESID 55 (V): C 177.370 177.370 178.286 -0.916 RESID 55 (V): CA 66.793 66.793 66.105 0.688 RESID 55 (V): CB 31.930 31.930 30.751 1.179 RESID 55 (V): H 8.061 8.061 7.639 0.422 RESID 56 (A): N 119.488 119.488 120.968 -1.480 RESID 56 (A): HA 3.953 3.953 4.060 -0.107 RESID 56 (A): C 178.769 178.769 178.550 0.219 RESID 56 (A): CA 54.712 54.712 54.487 0.225 RESID 56 (A): CB 18.659 18.659 18.493 0.166 RESID 56 (A): H 7.961 7.961 7.946 0.015 RESID 57 (E): N 113.390 113.390 119.080 -5.690 RESID 57 (E): HA 4.263 4.263 4.094 0.169 RESID 57 (E): C 177.300 177.300 178.534 -1.234 RESID 57 (E): CA 57.203 57.203 58.795 -1.592 RESID 57 (E): CB 29.578 29.578 29.879 -0.301 RESID 57 (E): H 7.618 7.618 7.612 0.006 RESID 58 (I): N 113.877 113.877 112.607 1.270 RESID 58 (I): HA 4.176 4.176 3.970 0.206 RESID 58 (I): C 175.556 175.556 176.716 -1.160 RESID 58 (I): CA 61.911 61.911 62.980 -1.069 RESID 58 (I): CB 38.515 38.515 38.621 -0.106 RESID 58 (I): H 7.676 7.676 7.560 0.116 RESID 59 (M): N 120.029 120.029 119.750 0.279 RESID 59 (M): HA 4.567 4.567 4.950 -0.383 RESID 59 (M): CA 54.317 54.317 51.539 2.778 RESID 59 (M): CB 33.005 33.005 31.375 1.630 RESID 59 (M): H 7.640 7.640 7.558 0.082 RESID 60 (P): HA 4.465 4.465 4.554 -0.089 RESID 60 (P): C 176.874 176.874 176.731 0.143 RESID 60 (P): CA 63.525 63.525 62.382 1.143 RESID 60 (P): CB 31.232 31.232 32.498 -1.266 RESID 61 (S): N 115.199 115.199 113.991 1.208 RESID 61 (S): HA 4.476 4.476 4.580 -0.104 RESID 61 (S): C 174.979 174.979 174.104 0.875 RESID 61 (S): CA 58.527 58.527 57.694 0.833 RESID 61 (S): CB 63.554 63.554 62.822 0.732 RESID 61 (S): H 8.313 8.313 8.240 0.073 RESID 62 (T): N 114.342 114.342 115.248 -0.906 RESID 62 (T): HA 4.407 4.407 4.476 -0.069 RESID 62 (T): C 174.765 174.765 173.797 0.968 RESID 62 (T): CA 61.995 61.995 61.728 0.267 RESID 62 (T): H 8.023 8.023 7.526 0.497 RESID 63 (S): N 116.548 116.548 119.656 -3.108 RESID 63 (S): HA 4.404 4.404 4.236 0.168 RESID 63 (S): C 174.351 174.351 173.417 0.934 RESID 63 (S): CA 58.748 58.748 58.778 -0.030 RESID 63 (S): CB 63.992 63.992 63.374 0.618 RESID 63 (S): H 8.190 8.190 8.719 -0.529 RESID 64 (D): N 121.604 121.604 121.575 0.029 RESID 64 (D): HA 4.504 4.504 4.308 0.196 RESID 64 (D): C 176.016 176.016 175.411 0.605 RESID 64 (D): CA 54.587 54.587 54.823 -0.236 RESID 64 (D): CB 41.293 41.293 40.799 0.494 RESID 64 (D): H 8.166 8.166 8.499 -0.333 RESID 65 (S): N 114.720 114.720 116.347 -1.627 RESID 65 (S): HA 4.429 4.429 4.364 0.065 RESID 65 (S): C 174.398 174.398 173.826 0.572 RESID 65 (S): CA 58.612 58.612 59.508 -0.896 RESID 65 (S): CB 63.992 63.992 63.545 0.447 RESID 65 (S): H 8.022 8.022 8.350 -0.328 RESID 66 (S): N 117.939 117.939 121.517 -3.578 RESID 66 (S): HA 4.684 4.684 4.676 0.008 RESID 66 (S): CA 57.401 57.401 57.106 0.295 RESID 66 (S): CB 64.027 64.027 64.085 -0.058 RESID 66 (S): H 8.149 8.149 8.312 -0.163 RESID 67 (P): HA 4.373 4.373 4.635 -0.262 RESID 67 (P): C 177.094 177.094 176.326 0.768 RESID 67 (P): CA 63.920 63.920 62.808 1.112 RESID 67 (P): CB 31.275 31.275 32.671 -1.396 RESID 68 (S): N 115.315 115.315 119.542 -4.227 RESID 68 (S): HA 4.437 4.437 4.407 0.030 RESID 68 (S): C 175.206 175.206 175.997 -0.791 RESID 68 (S): CA 58.830 58.830 60.287 -1.457 RESID 68 (S): CB 63.768 63.768 63.755 0.013 RESID 68 (S): H 8.083 8.083 8.666 -0.583 RESID 69 (I): N 122.021 122.021 121.950 0.071 RESID 69 (I): HA 3.947 3.947 4.296 -0.349 RESID 69 (I): C 177.493 177.493 176.424 1.069 RESID 69 (I): CA 64.525 64.525 63.655 0.870 RESID 69 (I): CB 37.602 37.602 38.219 -0.617 RESID 69 (I): H 8.452 8.452 8.543 -0.091 RESID 70 (A): N 122.217 122.217 123.195 -0.978 RESID 70 (A): HA 3.964 3.964 3.933 0.031 RESID 70 (A): C 179.564 179.564 179.691 -0.127 RESID 70 (A): CA 55.603 55.603 55.513 0.090 RESID 70 (A): CB 18.255 18.255 17.806 0.449 RESID 70 (A): H 8.286 8.286 8.377 -0.091 RESID 71 (Q): N 116.578 116.578 117.786 -1.208 RESID 71 (Q): HA 3.954 3.954 4.104 -0.150 RESID 71 (Q): CA 59.229 59.229 58.822 0.407 RESID 71 (Q): CB 28.648 28.648 28.526 0.123 RESID 71 (Q): H 7.934 7.934 8.214 -0.280 RESID 72 (Y): N 120.219 120.219 119.666 0.553 RESID 72 (Y): HA 4.191 4.191 4.235 -0.044 RESID 72 (Y): C 179.414 179.414 178.241 1.173 RESID 72 (Y): CA 61.653 61.653 61.003 0.650 RESID 72 (Y): CB 38.376 38.376 38.301 0.075 RESID 72 (Y): H 8.240 8.240 7.458 0.782 RESID 73 (F): N 118.274 118.274 120.177 -1.903 RESID 73 (F): HA 4.168 4.168 4.319 -0.151 RESID 73 (F): C 177.647 177.647 177.297 0.350 RESID 73 (F): CA 61.315 61.315 61.210 0.105 RESID 73 (F): CB 38.365 38.365 39.550 -1.185 RESID 73 (F): H 8.366 8.366 8.829 -0.463 RESID 74 (A): N 121.474 121.474 121.652 -0.178 RESID 74 (A): HA 3.861 3.861 3.988 -0.127 RESID 74 (A): C 179.197 179.197 179.563 -0.366 RESID 74 (A): CA 55.902 55.902 55.479 0.423 RESID 74 (A): CB 18.689 18.689 17.959 0.730 RESID 74 (A): H 8.576 8.576 7.900 0.676 RESID 75 (S): N 111.824 111.824 113.993 -2.169 RESID 75 (S): HA 4.009 4.009 4.092 -0.083 RESID 75 (S): CA 63.448 63.448 62.030 1.418 RESID 75 (S): H 8.232 8.232 7.856 0.376 RESID 76 (T): N 115.733 115.733 118.572 -2.839 RESID 76 (T): HA 3.444 3.444 3.903 -0.459 RESID 76 (T): C 176.476 176.476 175.967 0.509 RESID 76 (T): CA 67.971 67.971 66.697 1.274 RESID 76 (T): H 8.184 8.184 7.480 0.704 RESID 77 (M): N 119.747 119.747 121.649 -1.902 RESID 77 (M): HA 4.054 4.054 4.024 0.030 RESID 77 (M): CA 59.326 59.326 59.689 -0.363 RESID 77 (M): CB 31.995 31.995 32.515 -0.520 RESID 77 (M): H 8.169 8.169 7.668 0.501 RESID 78 (I): N 119.328 119.328 117.749 1.579 RESID 78 (I): HA 3.478 3.478 3.717 -0.239 RESID 78 (I): CA 65.845 65.845 65.389 0.456 RESID 78 (I): CB 37.387 37.387 37.444 -0.057 RESID 78 (I): H 8.203 8.203 7.667 0.536 RESID 79 (I): N 119.686 119.686 119.554 0.132 RESID 79 (I): HA 3.686 3.686 3.785 -0.099 RESID 79 (I): C 178.115 178.115 177.750 0.365 RESID 79 (I): CA 66.007 66.007 65.102 0.905 RESID 79 (I): CB 37.386 37.386 38.227 -0.841 RESID 79 (I): H 8.162 8.162 7.265 0.897 RESID 80 (V): N 118.126 118.126 119.410 -1.284 RESID 80 (V): HA 3.675 3.675 3.522 0.153 RESID 80 (V): CA 67.149 67.149 66.530 0.619 RESID 80 (V): CB 31.511 31.511 30.922 0.589 RESID 80 (V): H 8.425 8.425 8.552 -0.127 RESID 81 (G): N 107.212 107.212 108.442 -1.230 RESID 81 (G): C 174.948 174.948 175.805 -0.857 RESID 81 (G): CA 48.004 48.004 47.048 0.956 RESID 81 (G): H 8.672 8.672 8.483 0.189 RESID 82 (L): N 120.130 120.130 121.082 -0.952 RESID 82 (L): HA 4.027 4.027 3.961 0.066 RESID 82 (L): C 178.413 178.413 178.593 -0.180 RESID 82 (L): CA 58.221 58.221 56.975 1.246 RESID 82 (L): CB 42.275 42.275 41.552 0.723 RESID 82 (L): H 8.692 8.692 7.480 1.212 RESID 83 (S): N 115.749 115.749 115.647 0.102 RESID 83 (S): HA 4.034 4.034 3.931 0.103 RESID 83 (S): CA 63.693 63.693 61.443 2.250 RESID 83 (S): H 8.132 8.132 7.885 0.247 RESID 84 (V): N 121.493 121.493 121.572 -0.079 RESID 84 (V): HA 3.558 3.558 3.827 -0.269 RESID 84 (V): CA 67.677 67.677 65.389 2.288 RESID 84 (V): H 8.689 8.689 7.410 1.279 RESID 85 (V): N 116.720 116.720 119.984 -3.264 RESID 85 (V): HA 3.441 3.441 3.691 -0.249 RESID 85 (V): C 177.476 177.476 177.990 -0.514 RESID 85 (V): CA 67.544 67.544 65.855 1.689 RESID 85 (V): CB 31.383 31.383 30.851 0.532 RESID 85 (V): H 8.454 8.454 7.278 1.176 RESID 86 (V): N 118.694 118.694 118.422 0.272 RESID 86 (V): HA 3.358 3.358 3.715 -0.357 RESID 86 (V): C 177.915 177.915 177.677 0.238 RESID 86 (V): CA 67.618 67.618 66.486 1.132 RESID 86 (V): CB 31.823 31.823 31.378 0.445 RESID 86 (V): H 7.899 7.899 7.613 0.286 RESID 87 (T): N 115.939 115.939 114.891 1.048 RESID 87 (T): HA 3.614 3.614 4.208 -0.594 RESID 87 (T): C 175.144 175.144 176.580 -1.436 RESID 87 (T): CA 68.841 68.841 65.395 3.446 RESID 87 (T): H 7.771 7.771 7.535 0.236 RESID 88 (V): N 119.727 119.727 119.415 0.312 RESID 88 (V): HA 3.510 3.510 3.612 -0.102 RESID 88 (V): C 177.125 177.125 177.821 -0.696 RESID 88 (V): CA 67.571 67.571 65.797 1.774 RESID 88 (V): CB 31.587 31.587 30.964 0.623 RESID 88 (V): H 8.106 8.106 8.003 0.103 RESID 89 (I): N 119.106 119.106 120.155 -1.049 RESID 89 (I): HA 3.971 3.971 3.754 0.217 RESID 89 (I): C 177.874 177.874 178.084 -0.210 RESID 89 (I): CA 64.454 64.454 65.073 -0.619 RESID 89 (I): CB 37.881 37.881 38.042 -0.161 RESID 89 (I): H 8.406 8.406 7.303 1.103 RESID 90 (V): N 118.919 118.919 118.668 0.251 RESID 90 (V): HA 3.825 3.825 3.721 0.104 RESID 90 (V): CA 64.469 64.469 65.996 -1.527 RESID 90 (V): H 8.144 8.144 7.618 0.526 RESID 91 (L): N 120.214 120.214 119.367 0.847 RESID 91 (L): HA 4.276 4.276 4.141 0.135 RESID 91 (L): CA 56.450 56.450 56.636 -0.186 RESID 91 (L): CB 42.156 42.156 41.777 0.379 RESID 91 (L): H 8.103 8.103 8.087 0.016 RESID 92 (Q): HA 4.218 4.218 4.013 0.205 RESID 92 (Q): C 175.901 175.901 178.282 -2.381 RESID 92 (Q): CA 57.581 57.581 58.645 -1.064 RESID 92 (Q): CB 29.610 29.610 28.748 0.862 RESID 93 (Y): N 119.718 119.718 116.855 2.863 RESID 93 (Y): HA 4.349 4.349 4.237 0.112 RESID 93 (Y): C 176.629 176.629 176.099 0.530 RESID 93 (Y): CA 59.972 59.972 60.643 -0.671 RESID 93 (Y): CB 39.004 39.004 39.053 -0.049 RESID 93 (Y): H 8.100 8.100 7.510 0.590 RESID 94 (H): N 122.371 122.371 116.918 5.453 RESID 94 (H): HA 4.572 4.572 4.281 0.291 RESID 94 (H): CA 56.222 56.222 56.160 0.062 RESID 94 (H): CB 29.778 29.778 28.301 1.477 RESID 94 (H): H 8.060 8.060 7.765 0.295 RESID 95 (H): N 121.349 121.349 122.643 -1.294 RESID 95 (H): HA 4.550 4.550 4.381 0.169 RESID 95 (H): CA 56.096 56.096 57.030 -0.934 RESID 95 (H): CB 29.769 29.769 31.019 -1.250 RESID 95 (H): H 8.232 8.232 8.429 -0.197 RESID 96 (H): HA 4.558 4.558 4.454 0.104 RESID 96 (H): C 173.576 173.576 174.917 -1.341 RESID 96 (H): CA 55.461 55.461 55.616 -0.155 RESID 96 (H): CB 29.778 29.778 28.636 1.142 RESID 97 (D): N 123.696 123.696 125.232 -1.536 RESID 97 (D): HA 4.826 4.826 4.602 0.224 RESID 97 (D): CA 52.867 52.867 54.299 -1.432 RESID 97 (D): CB 41.132 41.132 41.526 -0.394 RESID 97 (D): H 8.285 8.285 7.910 0.375 RESID 98 (P): HA 4.370 4.370 4.421 -0.051 RESID 98 (P): C 176.796 176.796 176.352 0.444 RESID 98 (P): CA 64.012 64.012 64.060 -0.048 RESID 98 (P): CB 31.823 31.823 32.356 -0.533 RESID 99 (D): N 119.137 119.137 119.866 -0.729 RESID 99 (D): HA 4.601 4.601 4.687 -0.086 RESID 99 (D): C 176.763 176.763 175.777 0.986 RESID 99 (D): CA 54.341 54.341 54.146 0.195 RESID 99 (D): CB 41.050 41.050 41.194 -0.144 RESID 99 (D): H 8.259 8.259 8.167 0.092 RESID 100 (G): N 108.744 108.744 110.136 -1.392 RESID 100 (G): C 175.056 175.056 173.852 1.204 RESID 100 (G): CA 45.867 45.867 45.373 0.494 RESID 100 (G): H 8.155 8.155 8.455 -0.300 RESID 101 (G): N 108.800 108.800 111.489 -2.689 RESID 101 (G): C 174.526 174.526 173.983 0.543 RESID 101 (G): CA 45.784 45.784 45.134 0.650 RESID 101 (G): H 8.317 8.317 8.444 -0.127 RESID 102 (E): N 120.334 120.334 123.333 -2.999 RESID 102 (E): HA 4.295 4.295 4.380 -0.085 RESID 102 (E): C 177.160 177.160 177.005 0.155 RESID 102 (E): CA 56.936 56.936 56.178 0.758 RESID 102 (E): CB 30.003 30.003 28.983 1.020 RESID 102 (E): H 8.355 8.355 8.563 -0.208 RESID 103 (G): N 109.395 109.395 113.337 -3.942 RESID 103 (G): C 174.905 174.905 173.588 1.317 RESID 103 (G): CA 45.673 45.673 44.788 0.885 RESID 103 (G): H 8.446 8.446 8.312 0.134 RESID 104 (G): N 108.542 108.542 111.160 -2.618 RESID 104 (G): C 174.905 174.905 173.415 1.490 RESID 104 (G): CA 45.641 45.641 45.038 0.604 RESID 104 (G): H 8.235 8.235 8.006 0.229 RESID 105 (G): N 108.542 108.542 112.756 -4.214 RESID 105 (G): C 174.526 174.526 174.521 0.005 RESID 105 (G): CA 45.653 45.653 45.367 0.286 RESID 105 (G): H 8.235 8.235 8.443 -0.208 RESID 106 (E): N 120.310 120.310 123.463 -3.153 RESID 106 (E): HA 4.251 4.251 4.653 -0.402 RESID 106 (E): C 177.363 177.363 176.954 0.409 RESID 106 (E): CA 57.441 57.441 54.994 2.447 RESID 106 (E): CB 29.610 29.610 31.352 -1.742 RESID 106 (E): H 8.380 8.380 8.164 0.216 RESID 107 (G): N 108.339 108.339 110.232 -1.893 RESID 107 (G): C 175.755 175.755 176.009 -0.254 RESID 107 (G): CA 46.427 46.427 46.644 -0.217 RESID 107 (G): H 8.317 8.317 8.826 -0.509 RESID 108 (I): N 120.595 120.595 121.811 -1.216 RESID 108 (I): HA 3.949 3.949 3.723 0.226 RESID 108 (I): C 176.816 176.816 177.426 -0.610 RESID 108 (I): CA 65.522 65.522 64.710 0.812 RESID 108 (I): CB 37.484 37.484 37.332 0.152 RESID 108 (I): H 8.099 8.099 8.015 0.084 RESID 109 (D): N 121.592 121.592 118.892 2.700 RESID 109 (D): HA 4.317 4.317 4.228 0.089 RESID 109 (D): C 176.972 176.972 178.956 -1.984 RESID 109 (D): CA 57.157 57.157 57.791 -0.634 RESID 109 (D): CB 39.868 39.868 39.921 -0.053 RESID 109 (D): H 8.234 8.234 8.490 -0.256 RESID 110 (R): N 118.062 118.062 119.966 -1.904 RESID 110 (R): HA 4.014 4.014 3.997 0.017 RESID 110 (R): C 176.625 176.625 178.622 -1.997 RESID 110 (R): CA 59.739 59.739 59.000 0.739 RESID 110 (R): CB 30.115 30.115 30.251 -0.136 RESID 110 (R): H 7.788 7.788 7.365 0.422 RESID 111 (L): N 120.157 120.157 120.724 -0.567 RESID 111 (L): HA 3.941 3.941 4.097 -0.156 RESID 111 (L): CA 58.442 58.442 57.663 0.779 RESID 111 (L): CB 41.974 41.974 42.038 -0.064 RESID 111 (L): H 7.966 7.966 7.673 0.293 RESID 112 (C): N 116.886 116.886 118.417 -1.531 RESID 112 (C): HA 4.047 4.047 3.908 0.139 RESID 112 (C): C 177.817 177.817 177.319 0.498 RESID 112 (C): CA 64.614 64.614 64.815 -0.201 RESID 112 (C): CB 27.053 27.053 26.738 0.315 RESID 112 (C): H 8.405 8.405 8.152 0.253 RESID 113 (L): N 119.564 119.564 120.186 -0.622 RESID 113 (L): HA 4.059 4.059 3.764 0.295 RESID 113 (L): C 179.889 179.889 178.942 0.947 RESID 113 (L): CA 58.510 58.510 57.965 0.545 RESID 113 (L): CB 41.909 41.909 41.367 0.542 RESID 113 (L): H 8.165 8.165 7.979 0.186 RESID 114 (M): N 120.780 120.780 119.032 1.748 RESID 114 (M): HA 4.058 4.058 3.850 0.208 RESID 114 (M): C 178.998 178.998 177.838 1.160 RESID 114 (M): CA 59.512 59.512 59.172 0.340 RESID 114 (M): CB 31.952 31.952 32.583 -0.631 RESID 114 (M): H 8.487 8.487 7.616 0.871 RESID 115 (A): N 121.292 121.292 120.238 1.054 RESID 115 (A): HA 3.991 3.991 4.103 -0.112 RESID 115 (A): C 177.967 177.967 179.357 -1.390 RESID 115 (A): CA 55.595 55.595 54.912 0.683 RESID 115 (A): CB 18.239 18.239 18.006 0.234 RESID 115 (A): H 8.650 8.650 8.291 0.359 RESID 116 (F): N 116.448 116.448 119.214 -2.766 RESID 116 (F): HA 4.160 4.160 4.147 0.013 RESID 116 (F): C 178.156 178.156 177.188 0.968 RESID 116 (F): CA 61.427 61.427 59.349 2.078 RESID 116 (F): CB 38.386 38.386 39.008 -0.621 RESID 116 (F): H 8.643 8.643 7.712 0.931 RESID 117 (S): N 117.735 117.735 115.297 2.438 RESID 117 (S): HA 4.106 4.106 3.975 0.131 RESID 117 (S): C 176.592 176.592 176.530 0.062 RESID 117 (S): CA 63.216 63.216 62.171 1.045 RESID 117 (S): H 7.820 7.820 7.908 -0.088 RESID 118 (V): N 123.351 123.351 121.302 2.049 RESID 118 (V): HA 3.589 3.589 3.728 -0.139 RESID 118 (V): C 178.998 178.998 177.202 1.796 RESID 118 (V): CA 67.572 67.572 65.296 2.276 RESID 118 (V): CB 31.791 31.791 31.114 0.677 RESID 118 (V): H 8.564 8.564 7.397 1.167 RESID 119 (F): N 121.439 121.439 119.697 1.742 RESID 119 (F): HA 4.031 4.031 4.091 -0.060 RESID 119 (F): CA 61.672 61.672 62.253 -0.581 RESID 119 (F): CB 38.397 38.397 38.507 -0.110 RESID 119 (F): H 8.683 8.683 7.840 0.843 RESID 120 (T): HA 3.727 3.727 3.882 -0.155 RESID 120 (T): C 176.743 176.743 176.553 0.190 RESID 120 (T): CA 68.301 68.301 66.881 1.420 RESID 121 (I): N 118.724 118.724 122.680 -3.956 RESID 121 (I): HA 3.587 3.587 3.701 -0.114 RESID 121 (I): C 176.625 176.625 177.606 -0.981 RESID 121 (I): CA 65.501 65.501 65.402 0.099 RESID 121 (I): CB 37.452 37.452 37.789 -0.337 RESID 121 (I): H 8.021 8.021 7.253 0.768 RESID 122 (I): N 119.435 119.435 119.409 0.026 RESID 122 (I): HA 3.620 3.620 3.758 -0.138 RESID 122 (I): C 177.540 177.540 178.097 -0.557 RESID 122 (I): CA 65.522 65.522 62.859 2.663 RESID 122 (I): CB 37.441 37.441 36.206 1.235 RESID 122 (I): H 7.894 7.894 8.388 -0.494 RESID 123 (C): N 116.809 116.809 119.032 -2.223 RESID 123 (C): HA 3.885 3.885 3.899 -0.014 RESID 123 (C): C 177.425 177.425 176.322 1.103 RESID 123 (C): CA 64.121 64.121 64.835 -0.714 RESID 123 (C): CB 26.940 26.940 27.732 -0.792 RESID 123 (C): H 8.206 8.206 7.736 0.470 RESID 124 (T): N 115.712 115.712 115.512 0.200 RESID 124 (T): HA 3.710 3.710 3.868 -0.158 RESID 124 (T): CA 68.236 68.236 66.482 1.754 RESID 124 (T): H 7.901 7.901 7.716 0.185 RESID 125 (I): N 118.755 118.755 118.581 0.174 RESID 125 (I): HA 3.717 3.717 4.053 -0.336 RESID 125 (I): CA 65.759 65.759 61.603 4.156 RESID 125 (I): CB 37.623 37.623 36.743 0.880 RESID 125 (I): H 7.939 7.939 7.438 0.501 RESID 126 (G): N 105.948 105.948 109.515 -3.567 RESID 126 (G): C 175.794 175.794 175.630 0.164 RESID 126 (G): CA 46.427 46.427 47.264 -0.837 RESID 126 (G): H 8.383 8.383 7.926 0.457 RESID 127 (I): N 120.859 120.859 118.224 2.635 RESID 127 (I): HA 3.959 3.959 3.732 0.227 RESID 127 (I): C 177.090 177.090 177.138 -0.048 RESID 127 (I): CA 63.120 63.120 63.027 0.093 RESID 127 (I): CB 37.742 37.742 37.350 0.392 RESID 127 (I): H 8.095 8.095 8.139 -0.044 RESID 128 (L): N 122.601 122.601 121.973 0.628 RESID 128 (L): HA 4.118 4.118 4.134 -0.016 RESID 128 (L): C 178.269 178.269 177.857 0.412 RESID 128 (L): CA 57.521 57.521 57.840 -0.319 RESID 128 (L): CB 42.130 42.130 42.078 0.052 RESID 128 (L): H 8.373 8.373 7.440 0.933 RESID 129 (M): N 116.856 116.856 117.531 -0.675 RESID 129 (M): HA 4.117 4.117 4.195 -0.078 RESID 129 (M): C 176.393 176.393 177.855 -1.462 RESID 129 (M): CA 57.183 57.183 57.847 -0.664 RESID 129 (M): H 7.992 7.992 7.770 0.222 RESID 130 (S): N 112.314 112.314 114.105 -1.791 RESID 130 (S): HA 4.407 4.407 4.411 -0.004 RESID 130 (S): C 173.598 173.598 174.485 -0.887 RESID 130 (S): CA 59.453 59.453 60.137 -0.684 RESID 130 (S): CB 63.992 63.992 63.842 0.150 RESID 130 (S): H 7.511 7.511 7.616 -0.105 RESID 131 (A): N 124.666 124.666 122.806 1.860 RESID 131 (A): HA 4.471 4.471 4.812 -0.341 RESID 131 (A): CA 51.231 51.231 49.448 1.783 RESID 131 (A): CB 18.419 18.419 18.957 -0.538 RESID 131 (A): H 7.704 7.704 7.710 -0.006 RESID 132 (P): HA 4.401 4.401 4.425 -0.024 RESID 132 (P): C 176.530 176.530 176.499 0.031 RESID 132 (P): CA 64.164 64.164 63.038 1.126 RESID 132 (P): CB 31.192 31.192 31.896 -0.704 RESID 133 (N): N 114.774 114.774 114.395 0.379 RESID 133 (N): HA 4.534 4.534 4.500 0.034 RESID 133 (N): C 175.456 175.456 174.738 0.718 RESID 133 (N): CA 54.058 54.058 53.387 0.671 RESID 133 (N): CB 38.435 38.435 37.952 0.484 RESID 133 (N): H 8.180 8.180 8.225 -0.045 RESID 134 (F): N 118.679 118.679 120.161 -1.482 RESID 134 (F): HA 4.538 4.538 4.278 0.260 RESID 134 (F): C 175.080 175.080 176.087 -1.007 RESID 134 (F): CA 58.653 58.653 59.940 -1.287 RESID 134 (F): CB 39.594 39.594 39.657 -0.063 RESID 134 (F): H 7.953 7.953 8.171 -0.218 RESID 135 (V): N 115.300 115.300 114.731 0.569 RESID 135 (V): HA 4.063 4.063 4.342 -0.279 RESID 135 (V): C 174.837 174.837 175.106 -0.269 RESID 135 (V): CA 62.330 62.330 60.988 1.342 RESID 135 (V): CB 32.947 32.947 33.301 -0.354 RESID 135 (V): H 7.556 7.556 7.787 -0.231 RESID 136 (E): N 121.084 121.084 125.187 -4.103 RESID 136 (E): HA 4.281 4.281 4.243 0.038 RESID 136 (E): C 174.971 174.971 176.508 -1.537 RESID 136 (E): CA 56.302 56.302 57.114 -0.812 RESID 136 (E): CB 29.836 29.836 30.043 -0.207 RESID 136 (E): H 7.851 7.851 8.462 -0.611 N HA C CA CB H RESID 6 (E): -0.855 -0.150 -0.245 0.803 1.240 -0.597 RESID 7 (L): -3.351 0.062 -1.004 -0.838 -0.141 0.165 RESID 8 (Y): 1.440 -0.125 -0.012 0.866 0.274 0.174 RESID 9 (Y): -2.306 0.038 0.161 -0.181 -0.006 0.284 RESID 10 (G): -0.696 ----- -0.743 0.176 ----- -0.173 RESID 11 (L): -1.647 0.127 -0.879 -0.210 0.019 0.901 RESID 12 (N): -0.855 -0.077 -1.366 0.394 1.302 -0.179 RESID 13 (L): -2.158 -0.031 -0.562 -0.192 -0.317 0.083 RESID 14 (L): 0.593 0.147 ----- -1.401 0.277 0.383 RESID 15 (I): 2.724 -0.264 ----- -1.225 2.303 0.204 RESID 16 (P): ----- -0.161 -1.502 0.896 -0.007 ----- RESID 17 (C): -4.379 0.027 0.185 -0.093 -0.456 -0.277 RESID 18 (V): 2.021 -0.184 ----- 0.784 -0.329 0.450 RESID 19 (L): -0.069 0.007 -0.037 0.054 0.275 0.728 RESID 20 (I): -0.792 0.064 -0.969 -0.234 0.089 -0.021 RESID 21 (S): -0.227 -0.049 -0.453 1.775 ----- 0.051 RESID 22 (A): -2.516 -0.129 ----- 1.261 -0.010 0.406 RESID 23 (L): ----- -0.026 ----- 0.581 ----- ----- RESID 24 (A): -1.694 -0.098 -1.139 0.464 -0.234 0.580 RESID 25 (L): -4.033 -0.157 -0.036 0.402 -0.111 0.449 RESID 26 (L): -6.072 0.048 -0.619 0.021 0.276 0.545 RESID 27 (V): -2.809 -0.111 ----- 0.534 -0.087 0.288 RESID 28 (F): -1.886 0.163 -1.546 -1.396 -0.289 0.474 RESID 29 (L): -1.440 0.083 0.430 -1.795 -0.580 0.178 RESID 30 (L): 1.389 -0.362 ----- 2.373 0.419 0.287 RESID 31 (P): ----- -0.003 0.448 0.300 0.207 ----- RESID 32 (A): -4.261 -0.275 0.029 2.090 -1.657 0.469 RESID 33 (D): 0.254 -0.080 0.246 -0.578 1.192 -0.334 RESID 34 (S): 0.570 -0.149 -0.201 1.480 -0.390 0.189 RESID 35 (G): -1.367 ----- 0.501 1.690 ----- 0.184 RESID 36 (E): 1.016 0.166 ----- -0.736 0.008 -0.081 RESID 37 (K): 5.926 0.081 ----- -1.904 -0.183 -0.007 RESID 38 (I): 0.939 -0.178 ----- 0.690 0.554 0.340 RESID 39 (S): -1.765 -0.154 -0.552 1.842 ----- 0.720 RESID 40 (L): 0.687 -0.211 -0.528 1.342 0.498 0.524 RESID 41 (G): -1.766 ----- ----- 0.498 ----- 0.170 RESID 42 (I): ----- -0.309 ----- 1.163 ----- ----- RESID 43 (T): -1.257 -0.366 -0.539 0.680 ----- 0.572 RESID 44 (V): 3.876 -0.227 0.928 1.719 0.703 0.185 RESID 45 (L): -2.466 -0.100 1.730 0.783 0.193 0.752 RESID 46 (L): 1.333 -0.010 -0.321 0.460 0.189 0.431 RESID 47 (S): 0.629 -0.239 ----- 2.401 0.300 -0.011 RESID 48 (L): ----- -0.237 -0.299 0.348 -0.200 ----- RESID 49 (T): 1.378 -0.282 -1.113 2.025 ----- 0.567 RESID 50 (V): -1.865 -0.285 -0.801 0.741 0.315 0.566 RESID 51 (F): -1.176 0.028 -0.575 -0.178 ----- 0.184 RESID 52 (M): -3.240 0.556 -0.054 -0.340 -0.574 -0.437 RESID 53 (L): 0.534 0.008 -1.204 0.204 1.309 0.483 RESID 54 (L): -1.602 0.163 -1.106 0.163 0.294 0.719 RESID 55 (V): -0.314 -0.208 -0.916 0.688 1.179 0.422 RESID 56 (A): -1.480 -0.107 0.219 0.225 0.166 0.015 RESID 57 (E): -5.690 0.169 -1.234 -1.592 -0.301 0.006 RESID 58 (I): 1.270 0.206 -1.160 -1.069 -0.106 0.116 RESID 59 (M): 0.279 -0.383 ----- 2.778 1.630 0.082 RESID 60 (P): ----- -0.089 0.143 1.143 -1.266 ----- RESID 61 (S): 1.208 -0.104 0.875 0.833 0.732 0.073 RESID 62 (T): -0.906 -0.069 0.968 0.267 ----- 0.497 RESID 63 (S): -3.108 0.168 0.934 -0.030 0.618 -0.529 RESID 64 (D): 0.029 0.196 0.605 -0.236 0.494 -0.333 RESID 65 (S): -1.627 0.065 0.572 -0.896 0.447 -0.328 RESID 66 (S): -3.578 0.008 ----- 0.295 -0.058 -0.163 RESID 67 (P): ----- -0.262 0.768 1.112 -1.396 ----- RESID 68 (S): -4.227 0.030 -0.791 -1.457 0.013 -0.583 RESID 69 (I): 0.071 -0.349 1.069 0.870 -0.617 -0.091 RESID 70 (A): -0.978 0.031 -0.127 0.090 0.449 -0.091 RESID 71 (Q): -1.208 -0.150 ----- 0.407 0.123 -0.280 RESID 72 (Y): 0.553 -0.044 1.173 0.650 0.075 0.782 RESID 73 (F): -1.903 -0.151 0.350 0.105 -1.185 -0.463 RESID 74 (A): -0.178 -0.127 -0.366 0.423 0.730 0.676 RESID 75 (S): -2.169 -0.083 ----- 1.418 ----- 0.376 RESID 76 (T): -2.839 -0.459 0.509 1.274 ----- 0.704 RESID 77 (M): -1.902 0.030 ----- -0.363 -0.520 0.501 RESID 78 (I): 1.579 -0.239 ----- 0.456 -0.057 0.536 RESID 79 (I): 0.132 -0.099 0.365 0.905 -0.841 0.897 RESID 80 (V): -1.284 0.153 ----- 0.619 0.589 -0.127 RESID 81 (G): -1.230 ----- -0.857 0.956 ----- 0.189 RESID 82 (L): -0.952 0.066 -0.180 1.246 0.723 1.212 RESID 83 (S): 0.102 0.103 ----- 2.250 ----- 0.247 RESID 84 (V): -0.079 -0.269 ----- 2.288 ----- 1.279 RESID 85 (V): -3.264 -0.249 -0.514 1.689 0.532 1.176 RESID 86 (V): 0.272 -0.357 0.238 1.132 0.445 0.286 RESID 87 (T): 1.048 -0.594 -1.436 3.446 ----- 0.236 RESID 88 (V): 0.312 -0.102 -0.696 1.774 0.623 0.103 RESID 89 (I): -1.049 0.217 -0.210 -0.619 -0.161 1.103 RESID 90 (V): 0.251 0.104 ----- -1.527 ----- 0.526 RESID 91 (L): 0.847 0.135 ----- -0.186 0.379 0.016 RESID 92 (Q): ----- 0.205 -2.381 -1.064 0.862 ----- RESID 93 (Y): 2.863 0.112 0.530 -0.671 -0.049 0.590 RESID 94 (H): 5.453 0.291 ----- 0.062 1.477 0.295 RESID 95 (H): -1.294 0.169 ----- -0.934 -1.250 -0.197 RESID 96 (H): ----- 0.104 -1.341 -0.155 1.142 ----- RESID 97 (D): -1.536 0.224 ----- -1.432 -0.394 0.375 RESID 98 (P): ----- -0.051 0.444 -0.048 -0.533 ----- RESID 99 (D): -0.729 -0.086 0.986 0.195 -0.144 0.092 RESID 100 (G): -1.392 ----- 1.204 0.494 ----- -0.300 RESID 101 (G): -2.689 ----- 0.543 0.650 ----- -0.127 RESID 102 (E): -2.999 -0.085 0.155 0.758 1.020 -0.208 RESID 103 (G): -3.942 ----- 1.317 0.885 ----- 0.134 RESID 104 (G): -2.618 ----- 1.490 0.604 ----- 0.229 RESID 105 (G): -4.214 ----- 0.005 0.286 ----- -0.208 RESID 106 (E): -3.153 -0.402 0.409 2.447 -1.742 0.216 RESID 107 (G): -1.893 ----- -0.254 -0.217 ----- -0.509 RESID 108 (I): -1.216 0.226 -0.610 0.812 0.152 0.084 RESID 109 (D): 2.700 0.089 -1.984 -0.634 -0.053 -0.256 RESID 110 (R): -1.904 0.017 -1.997 0.739 -0.136 0.422 RESID 111 (L): -0.567 -0.156 ----- 0.779 -0.064 0.293 RESID 112 (C): -1.531 0.139 0.498 -0.201 0.315 0.253 RESID 113 (L): -0.622 0.295 0.947 0.545 0.542 0.186 RESID 114 (M): 1.748 0.208 1.160 0.340 -0.631 0.871 RESID 115 (A): 1.054 -0.112 -1.390 0.683 0.234 0.359 RESID 116 (F): -2.766 0.013 0.968 2.078 -0.621 0.931 RESID 117 (S): 2.438 0.131 0.062 1.045 ----- -0.088 RESID 118 (V): 2.049 -0.139 1.796 2.276 0.677 1.167 RESID 119 (F): 1.742 -0.060 ----- -0.581 -0.110 0.843 RESID 120 (T): ----- -0.155 0.190 1.420 ----- ----- RESID 121 (I): -3.956 -0.114 -0.981 0.099 -0.337 0.768 RESID 122 (I): 0.026 -0.138 -0.557 2.663 1.235 -0.494 RESID 123 (C): -2.223 -0.014 1.103 -0.714 -0.792 0.470 RESID 124 (T): 0.200 -0.158 ----- 1.754 ----- 0.185 RESID 125 (I): 0.174 -0.336 ----- 4.156 0.880 0.501 RESID 126 (G): -3.567 ----- 0.164 -0.837 ----- 0.457 RESID 127 (I): 2.635 0.227 -0.048 0.093 0.392 -0.044 RESID 128 (L): 0.628 -0.016 0.412 -0.319 0.052 0.933 RESID 129 (M): -0.675 -0.078 -1.462 -0.664 ----- 0.222 RESID 130 (S): -1.791 -0.004 -0.887 -0.684 0.150 -0.105 RESID 131 (A): 1.860 -0.341 ----- 1.783 -0.538 -0.006 RESID 132 (P): ----- -0.024 0.031 1.126 -0.704 ----- RESID 133 (N): 0.379 0.034 0.718 0.671 0.484 -0.045 RESID 134 (F): -1.482 0.260 -1.007 -1.287 -0.063 -0.218 RESID 135 (V): 0.569 -0.279 -0.269 1.342 -0.354 -0.231 RESID 136 (E): -4.103 0.038 -1.537 -0.812 -0.207 -0.611 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 120 Average Difference: 0.777 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 132 Average Difference: 0.041 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 100 Average Difference: 0.148 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 132 Average Difference: -0.465 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 0.692 ppm Count: 103 Average Difference: -0.113 +/- 0.686 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 120 Average Difference: -0.227 +/- 0.425 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.247 -2.216 RESID 5 (E): HA 4.023 4.023 4.233 -0.210 RESID 5 (E): C 178.676 178.676 178.761 -0.085 RESID 5 (E): CA 59.308 59.308 59.904 -0.597 RESID 5 (E): CB 29.905 29.905 29.435 0.470 RESID 5 (E): H 7.978 7.978 8.508 -0.530 RESID 6 (E): N 118.528 118.528 118.621 -0.093 RESID 6 (E): HA 4.033 4.033 4.131 -0.098 RESID 6 (E): C 178.335 178.335 178.988 -0.653 RESID 6 (E): CA 59.526 59.526 59.272 0.255 RESID 6 (E): CB 29.739 29.739 28.551 1.188 RESID 6 (E): H 8.159 8.159 8.588 -0.429 RESID 7 (L): N 119.046 119.046 121.383 -2.337 RESID 7 (L): HA 4.019 4.019 3.954 0.065 RESID 7 (L): C 178.172 178.172 178.729 -0.557 RESID 7 (L): CA 58.024 58.024 58.517 -0.493 RESID 7 (L): CB 41.907 41.907 41.738 0.169 RESID 7 (L): H 7.859 7.859 7.712 0.147 RESID 8 (Y): N 117.575 117.575 116.951 0.624 RESID 8 (Y): HA 4.097 4.097 4.075 0.022 RESID 8 (Y): C 177.996 177.996 177.933 0.063 RESID 8 (Y): CA 60.965 60.965 62.491 -1.526 RESID 8 (Y): CB 38.223 38.223 37.556 0.667 RESID 8 (Y): H 7.983 7.983 7.398 0.585 RESID 9 (Y): N 119.102 119.102 118.676 0.426 RESID 9 (Y): HA 4.131 4.131 4.038 0.093 RESID 9 (Y): C 178.111 178.111 178.542 -0.431 RESID 9 (Y): CA 61.429 61.429 62.729 -1.300 RESID 9 (Y): CB 38.322 38.322 37.848 0.474 RESID 9 (Y): H 8.262 8.262 8.691 -0.429 RESID 10 (G): N 105.758 105.758 106.066 -0.308 RESID 10 (G): C 175.281 175.281 176.079 -0.798 RESID 10 (G): CA 47.308 47.308 47.106 0.202 RESID 10 (G): H 8.395 8.395 8.182 0.213 RESID 11 (L): N 121.046 121.046 122.975 -1.929 RESID 11 (L): HA 4.029 4.029 3.932 0.097 RESID 11 (L): C 177.943 177.943 178.739 -0.796 RESID 11 (L): CA 58.259 58.259 58.012 0.247 RESID 11 (L): CB 41.896 41.896 41.917 -0.021 RESID 11 (L): H 8.496 8.496 7.549 0.947 RESID 12 (N): N 115.257 115.257 116.963 -1.706 RESID 12 (N): HA 4.351 4.351 4.469 -0.118 RESID 12 (N): C 175.617 175.617 177.604 -1.987 RESID 12 (N): CA 56.044 56.044 55.944 0.100 RESID 12 (N): CB 39.643 39.643 38.495 1.148 RESID 12 (N): H 7.867 7.867 8.298 -0.431 RESID 13 (L): N 115.485 115.485 118.121 -2.636 RESID 13 (L): HA 4.381 4.381 4.573 -0.192 RESID 13 (L): C 177.603 177.603 178.300 -0.697 RESID 13 (L): CA 56.297 56.297 56.510 -0.213 RESID 13 (L): CB 42.221 42.221 42.691 -0.470 RESID 13 (L): H 7.405 7.405 8.110 -0.705 RESID 14 (L): N 121.588 121.588 121.309 0.279 RESID 14 (L): HA 4.229 4.229 4.187 0.042 RESID 14 (L): CA 56.314 56.314 57.743 -1.429 RESID 14 (L): CB 42.156 42.156 41.893 0.263 RESID 14 (L): H 8.152 8.152 7.848 0.304 RESID 15 (I): N 124.062 124.062 121.698 2.364 RESID 15 (I): HA 3.505 3.505 3.828 -0.323 RESID 15 (I): CA 65.938 65.938 67.056 -1.118 RESID 15 (I): CB 37.441 37.441 35.094 2.347 RESID 15 (I): H 8.053 8.053 7.959 0.094 RESID 16 (P): HA 4.110 4.110 4.236 -0.126 RESID 16 (P): C 177.481 177.481 178.868 -1.387 RESID 16 (P): CA 66.636 66.636 65.735 0.901 RESID 16 (P): CB 31.007 31.007 30.930 0.077 RESID 17 (C): N 113.246 113.246 117.497 -4.251 RESID 17 (C): HA 3.931 3.931 3.978 -0.047 RESID 17 (C): C 177.471 177.471 177.152 0.319 RESID 17 (C): CA 64.467 64.467 63.801 0.666 RESID 17 (C): CB 26.898 26.898 27.859 -0.961 RESID 17 (C): H 7.212 7.212 7.540 -0.328 RESID 18 (V): N 121.584 121.584 119.532 2.052 RESID 18 (V): HA 3.549 3.549 3.706 -0.157 RESID 18 (V): CA 66.975 66.975 65.707 1.268 RESID 18 (V): CB 31.769 31.769 31.818 -0.049 RESID 18 (V): H 8.430 8.430 7.993 0.437 RESID 19 (L): N 121.697 121.697 121.922 -0.225 RESID 19 (L): HA 3.958 3.958 3.899 0.059 RESID 19 (L): C 178.109 178.109 178.473 -0.364 RESID 19 (L): CA 58.271 58.271 58.275 -0.004 RESID 19 (L): CB 41.971 41.971 42.034 -0.063 RESID 19 (L): H 8.236 8.236 7.494 0.742 RESID 20 (I): N 116.592 116.592 117.719 -1.127 RESID 20 (I): HA 3.617 3.617 3.504 0.113 RESID 20 (I): C 176.990 176.990 178.064 -1.074 RESID 20 (I): CA 65.162 65.162 65.085 0.077 RESID 20 (I): CB 37.441 37.441 37.242 0.199 RESID 20 (I): H 8.316 8.316 8.356 -0.040 RESID 21 (S): N 115.835 115.835 115.768 0.067 RESID 21 (S): HA 4.054 4.054 3.772 0.282 RESID 21 (S): C 176.114 176.114 176.108 0.006 RESID 21 (S): CA 63.600 63.600 62.215 1.385 RESID 21 (S): H 7.764 7.764 7.470 0.294 RESID 22 (A): N 122.587 122.587 124.226 -1.639 RESID 22 (A): HA 3.957 3.957 3.968 -0.011 RESID 22 (A): CA 56.071 56.071 55.017 1.054 RESID 22 (A): CB 18.245 18.245 18.192 0.053 RESID 22 (A): H 8.242 8.242 7.657 0.585 RESID 23 (L): HA 3.934 3.934 3.849 0.085 RESID 23 (L): CA 58.245 58.245 57.851 0.394 RESID 24 (A): N 119.601 119.601 121.530 -1.929 RESID 24 (A): HA 3.945 3.945 3.974 -0.029 RESID 24 (A): C 178.759 178.759 179.312 -0.553 RESID 24 (A): CA 55.452 55.452 54.763 0.689 RESID 24 (A): CB 18.309 18.309 17.857 0.452 RESID 24 (A): H 8.324 8.324 7.837 0.487 RESID 25 (L): N 116.470 116.470 118.957 -2.487 RESID 25 (L): HA 3.955 3.955 3.873 0.082 RESID 25 (L): C 178.370 178.370 178.239 0.131 RESID 25 (L): CA 58.173 58.173 57.557 0.616 RESID 25 (L): CB 41.952 41.952 41.939 0.013 RESID 25 (L): H 8.063 8.063 7.656 0.407 RESID 26 (L): N 112.846 112.846 119.667 -6.821 RESID 26 (L): HA 4.048 4.048 4.044 0.004 RESID 26 (L): C 178.264 178.264 178.595 -0.331 RESID 26 (L): CA 58.232 58.232 57.886 0.346 RESID 26 (L): CB 42.116 42.116 41.831 0.285 RESID 26 (L): H 8.096 8.096 7.235 0.861 RESID 27 (V): N 114.825 114.825 117.989 -3.164 RESID 27 (V): HA 3.560 3.560 3.696 -0.136 RESID 27 (V): CA 66.180 66.180 66.465 -0.285 RESID 27 (V): CB 31.662 31.662 31.793 -0.131 RESID 27 (V): H 7.901 7.901 7.353 0.548 RESID 28 (F): N 116.056 116.056 118.600 -2.544 RESID 28 (F): HA 4.268 4.268 4.180 0.088 RESID 28 (F): C 176.498 176.498 177.813 -1.315 RESID 28 (F): CA 60.731 60.731 61.046 -0.315 RESID 28 (F): CB 38.365 38.365 38.654 -0.289 RESID 28 (F): H 7.951 7.951 8.454 -0.503 RESID 29 (L): N 116.753 116.753 116.534 0.219 RESID 29 (L): HA 4.335 4.335 4.202 0.133 RESID 29 (L): C 176.971 176.971 176.611 0.360 RESID 29 (L): CA 55.598 55.598 56.374 -0.776 RESID 29 (L): CB 41.956 41.956 42.580 -0.624 RESID 29 (L): H 7.923 7.923 7.732 0.191 RESID 30 (L): N 119.945 119.945 116.991 2.954 RESID 30 (L): HA 4.419 4.419 4.795 -0.376 RESID 30 (L): CA 54.251 54.251 52.133 2.118 RESID 30 (L): CB 41.985 41.985 41.983 0.002 RESID 30 (L): H 7.463 7.463 7.192 0.271 RESID 31 (P): HA 4.483 4.483 4.476 0.007 RESID 31 (P): C 176.353 176.353 175.929 0.424 RESID 31 (P): CA 63.133 63.133 62.556 0.577 RESID 31 (P): CB 31.189 31.189 30.744 0.445 RESID 32 (A): N 123.652 123.652 127.443 -3.791 RESID 32 (A): HA 4.242 4.242 4.598 -0.356 RESID 32 (A): C 177.196 177.196 177.020 0.176 RESID 32 (A): CA 52.857 52.857 50.628 2.229 RESID 32 (A): CB 19.335 19.335 21.770 -2.435 RESID 32 (A): H 8.195 8.195 7.615 0.580 RESID 33 (D): N 118.001 118.001 121.852 -3.851 RESID 33 (D): HA 4.553 4.553 4.739 -0.186 RESID 33 (D): C 176.625 176.625 176.355 0.270 RESID 33 (D): CA 54.352 54.352 53.053 1.300 RESID 33 (D): CB 41.214 41.214 39.249 1.965 RESID 33 (D): H 8.239 8.239 8.839 -0.600 RESID 34 (S): N 115.720 115.720 114.843 0.877 RESID 34 (S): HA 4.293 4.293 4.548 -0.255 RESID 34 (S): C 175.478 175.478 175.312 0.166 RESID 34 (S): CA 60.288 60.288 58.638 1.650 RESID 34 (S): CB 63.500 63.500 64.390 -0.890 RESID 34 (S): H 8.172 8.172 7.644 0.528 RESID 35 (G): N 109.872 109.872 108.819 1.053 RESID 35 (G): C 175.245 175.245 174.905 0.340 RESID 35 (G): CA 46.463 46.463 45.570 0.893 RESID 35 (G): H 8.473 8.473 8.043 0.430 RESID 36 (E): N 121.668 121.668 122.759 -1.091 RESID 36 (E): HA 4.185 4.185 3.877 0.308 RESID 36 (E): CA 58.361 58.361 59.637 -1.276 RESID 36 (E): CB 29.664 29.664 29.603 0.061 RESID 36 (E): H 8.240 8.240 8.272 -0.032 RESID 37 (K): N 124.380 124.380 119.950 4.430 RESID 37 (K): HA 3.934 3.934 4.064 -0.130 RESID 37 (K): CA 58.205 58.205 59.245 -1.040 RESID 37 (K): CB 31.843 31.843 31.747 0.096 RESID 37 (K): H 8.433 8.433 8.095 0.338 RESID 38 (I): N 116.747 116.747 117.564 -0.817 RESID 38 (I): HA 3.696 3.696 3.968 -0.272 RESID 38 (I): CA 64.800 64.800 62.637 2.163 RESID 38 (I): CB 37.774 37.774 37.688 0.086 RESID 38 (I): H 8.249 8.249 7.960 0.289 RESID 39 (S): N 115.805 115.805 116.749 -0.944 RESID 39 (S): HA 4.027 4.027 4.195 -0.168 RESID 39 (S): C 176.123 176.123 176.838 -0.715 RESID 39 (S): CA 63.514 63.514 62.324 1.190 RESID 39 (S): H 8.136 8.136 8.155 -0.019 RESID 40 (L): N 121.327 121.327 120.525 0.802 RESID 40 (L): HA 3.966 3.966 4.232 -0.266 RESID 40 (L): C 178.392 178.392 179.016 -0.624 RESID 40 (L): CA 58.256 58.256 57.082 1.174 RESID 40 (L): CB 41.909 41.909 41.581 0.327 RESID 40 (L): H 8.228 8.228 8.322 -0.094 RESID 41 (G): N 107.044 107.044 108.571 -1.527 RESID 41 (G): CA 48.005 48.005 47.244 0.761 RESID 41 (G): H 8.482 8.482 7.942 0.540 RESID 42 (I): HA 3.661 3.661 3.939 -0.278 RESID 42 (I): CA 65.217 65.217 63.234 1.983 RESID 43 (T): N 117.322 117.322 117.792 -0.470 RESID 43 (T): HA 3.625 3.625 3.890 -0.265 RESID 43 (T): C 175.995 175.995 176.473 -0.478 RESID 43 (T): CA 68.666 68.666 67.578 1.088 RESID 43 (T): H 8.011 8.011 7.442 0.569 RESID 44 (V): N 123.833 123.833 121.002 2.831 RESID 44 (V): HA 3.569 3.569 3.668 -0.099 RESID 44 (V): C 178.191 178.191 177.944 0.247 RESID 44 (V): CA 67.248 67.248 66.230 1.018 RESID 44 (V): CB 31.576 31.576 30.983 0.593 RESID 44 (V): H 8.278 8.278 7.832 0.446 RESID 45 (L): N 118.865 118.865 120.707 -1.842 RESID 45 (L): HA 4.048 4.048 3.961 0.087 RESID 45 (L): C 180.075 180.075 178.853 1.222 RESID 45 (L): CA 58.717 58.717 58.348 0.369 RESID 45 (L): CB 41.974 41.974 41.989 -0.014 RESID 45 (L): H 8.038 8.038 7.387 0.651 RESID 46 (L): N 120.099 120.099 118.372 1.727 RESID 46 (L): HA 3.982 3.982 4.092 -0.110 RESID 46 (L): C 178.433 178.433 178.576 -0.143 RESID 46 (L): CA 58.396 58.396 57.846 0.550 RESID 46 (L): CB 41.968 41.968 41.890 0.078 RESID 46 (L): H 8.887 8.887 8.384 0.503 RESID 47 (S): N 115.346 115.346 115.690 -0.344 RESID 47 (S): HA 4.046 4.046 4.266 -0.220 RESID 47 (S): CA 63.653 63.653 62.129 1.524 RESID 47 (S): CB 63.274 63.274 63.060 0.214 RESID 47 (S): H 8.128 8.128 7.974 0.154 RESID 48 (L): HA 3.956 3.956 4.305 -0.349 RESID 48 (L): C 178.008 178.008 178.250 -0.242 RESID 48 (L): CA 58.397 58.397 57.981 0.416 RESID 48 (L): CB 41.888 41.888 42.170 -0.282 RESID 49 (T): N 115.799 115.799 114.442 1.357 RESID 49 (T): HA 3.725 3.725 4.109 -0.384 RESID 49 (T): C 175.952 175.952 176.952 -1.000 RESID 49 (T): CA 68.782 68.782 66.750 2.032 RESID 49 (T): H 8.267 8.267 7.761 0.506 RESID 50 (V): N 118.667 118.667 120.135 -1.468 RESID 50 (V): HA 3.511 3.511 3.837 -0.326 RESID 50 (V): C 177.285 177.285 178.111 -0.826 RESID 50 (V): CA 67.360 67.360 66.464 0.896 RESID 50 (V): CB 31.662 31.662 31.857 -0.195 RESID 50 (V): H 8.178 8.178 7.586 0.592 RESID 51 (F): N 118.529 118.529 119.471 -0.942 RESID 51 (F): HA 4.150 4.150 4.244 -0.094 RESID 51 (F): C 177.051 177.051 177.272 -0.221 RESID 51 (F): CA 61.907 61.907 61.817 0.090 RESID 51 (F): H 8.255 8.255 7.493 0.762 RESID 52 (M): N 116.331 116.331 120.120 -3.789 RESID 52 (M): HA 4.128 4.128 4.097 0.031 RESID 52 (M): C 178.115 178.115 178.144 -0.029 RESID 52 (M): CA 58.882 58.882 59.860 -0.978 RESID 52 (M): CB 31.930 31.930 32.759 -0.829 RESID 52 (M): H 8.408 8.408 8.924 -0.516 RESID 53 (L): N 119.984 119.984 119.371 0.613 RESID 53 (L): HA 3.975 3.975 4.036 -0.061 RESID 53 (L): C 178.244 178.244 179.125 -0.881 RESID 53 (L): CA 58.144 58.144 58.086 0.058 RESID 53 (L): CB 42.116 42.116 41.430 0.686 RESID 53 (L): H 8.099 8.099 7.659 0.440 RESID 54 (L): N 118.145 118.145 120.371 -2.226 RESID 54 (L): HA 3.978 3.978 3.957 0.021 RESID 54 (L): C 178.026 178.026 178.903 -0.877 RESID 54 (L): CA 58.259 58.259 58.103 0.156 RESID 54 (L): CB 42.116 42.116 42.151 -0.035 RESID 54 (L): H 8.040 8.040 7.390 0.650 RESID 55 (V): N 117.236 117.236 115.229 2.007 RESID 55 (V): HA 3.422 3.422 3.561 -0.139 RESID 55 (V): C 177.370 177.370 177.760 -0.390 RESID 55 (V): CA 66.793 66.793 65.727 1.066 RESID 55 (V): CB 31.930 31.930 30.739 1.191 RESID 55 (V): H 8.061 8.061 7.771 0.290 RESID 56 (A): N 119.488 119.488 120.965 -1.477 RESID 56 (A): HA 3.953 3.953 4.091 -0.138 RESID 56 (A): C 178.769 178.769 178.108 0.661 RESID 56 (A): CA 54.712 54.712 54.121 0.591 RESID 56 (A): CB 18.659 18.659 18.650 0.009 RESID 56 (A): H 7.961 7.961 7.831 0.130 RESID 57 (E): N 113.390 113.390 119.638 -6.248 RESID 57 (E): HA 4.263 4.263 4.105 0.158 RESID 57 (E): C 177.300 177.300 178.404 -1.104 RESID 57 (E): CA 57.203 57.203 58.695 -1.492 RESID 57 (E): CB 29.578 29.578 29.699 -0.121 RESID 57 (E): H 7.618 7.618 7.557 0.061 RESID 58 (I): N 113.877 113.877 113.761 0.116 RESID 58 (I): HA 4.176 4.176 4.011 0.165 RESID 58 (I): C 175.556 175.556 176.463 -0.907 RESID 58 (I): CA 61.911 61.911 63.110 -1.199 RESID 58 (I): CB 38.515 38.515 38.547 -0.032 RESID 58 (I): H 7.676 7.676 7.462 0.214 RESID 59 (M): N 120.029 120.029 120.590 -0.561 RESID 59 (M): HA 4.567 4.567 4.861 -0.294 RESID 59 (M): CA 54.317 54.317 52.590 1.727 RESID 59 (M): CB 33.005 33.005 33.173 -0.168 RESID 59 (M): H 7.640 7.640 7.515 0.125 RESID 60 (P): HA 4.465 4.465 4.571 -0.106 RESID 60 (P): C 176.874 176.874 176.786 0.088 RESID 60 (P): CA 63.525 63.525 62.514 1.011 RESID 60 (P): CB 31.232 31.232 32.521 -1.289 RESID 61 (S): N 115.199 115.199 117.160 -1.961 RESID 61 (S): HA 4.476 4.476 4.702 -0.226 RESID 61 (S): C 174.979 174.979 174.726 0.253 RESID 61 (S): CA 58.527 58.527 57.256 1.271 RESID 61 (S): CB 63.554 63.554 62.636 0.918 RESID 61 (S): H 8.313 8.313 8.442 -0.129 RESID 62 (T): N 114.342 114.342 118.611 -4.269 RESID 62 (T): HA 4.407 4.407 4.450 -0.043 RESID 62 (T): C 174.765 174.765 175.572 -0.807 RESID 62 (T): CA 61.995 61.995 62.371 -0.376 RESID 62 (T): H 8.023 8.023 8.542 -0.519 RESID 63 (S): N 116.548 116.548 117.341 -0.793 RESID 63 (S): HA 4.404 4.404 4.503 -0.099 RESID 63 (S): C 174.351 174.351 174.334 0.017 RESID 63 (S): CA 58.748 58.748 58.048 0.700 RESID 63 (S): CB 63.992 63.992 64.165 -0.173 RESID 63 (S): H 8.190 8.190 8.171 0.019 RESID 64 (D): N 121.604 121.604 124.391 -2.787 RESID 64 (D): HA 4.504 4.504 4.791 -0.287 RESID 64 (D): C 176.016 176.016 175.152 0.864 RESID 64 (D): CA 54.587 54.587 53.594 0.993 RESID 64 (D): CB 41.293 41.293 41.059 0.234 RESID 64 (D): H 8.166 8.166 8.519 -0.353 RESID 65 (S): N 114.720 114.720 121.034 -6.314 RESID 65 (S): HA 4.429 4.429 4.655 -0.226 RESID 65 (S): C 174.398 174.398 173.988 0.410 RESID 65 (S): CA 58.612 58.612 58.047 0.565 RESID 65 (S): CB 63.992 63.992 63.065 0.927 RESID 65 (S): H 8.022 8.022 8.458 -0.436 RESID 66 (S): N 117.939 117.939 119.254 -1.315 RESID 66 (S): HA 4.684 4.684 4.790 -0.106 RESID 66 (S): CA 57.401 57.401 55.101 2.300 RESID 66 (S): CB 64.027 64.027 63.393 0.634 RESID 66 (S): H 8.149 8.149 8.207 -0.057 RESID 67 (P): HA 4.373 4.373 4.591 -0.218 RESID 67 (P): C 177.094 177.094 176.327 0.767 RESID 67 (P): CA 63.920 63.920 62.931 0.989 RESID 67 (P): CB 31.275 31.275 32.337 -1.062 RESID 68 (S): N 115.315 115.315 119.894 -4.579 RESID 68 (S): HA 4.437 4.437 4.408 0.029 RESID 68 (S): C 175.206 175.206 176.142 -0.936 RESID 68 (S): CA 58.830 58.830 60.076 -1.246 RESID 68 (S): CB 63.768 63.768 63.656 0.112 RESID 68 (S): H 8.083 8.083 8.398 -0.315 RESID 69 (I): N 122.021 122.021 122.538 -0.517 RESID 69 (I): HA 3.947 3.947 4.130 -0.183 RESID 69 (I): C 177.493 177.493 176.544 0.949 RESID 69 (I): CA 64.525 64.525 62.948 1.577 RESID 69 (I): CB 37.602 37.602 38.254 -0.652 RESID 69 (I): H 8.452 8.452 7.710 0.742 RESID 70 (A): N 122.217 122.217 122.991 -0.774 RESID 70 (A): HA 3.964 3.964 3.888 0.076 RESID 70 (A): C 179.564 179.564 179.190 0.374 RESID 70 (A): CA 55.603 55.603 55.481 0.122 RESID 70 (A): CB 18.255 18.255 17.608 0.646 RESID 70 (A): H 8.286 8.286 8.478 -0.192 RESID 71 (Q): N 116.578 116.578 118.450 -1.872 RESID 71 (Q): HA 3.954 3.954 3.985 -0.031 RESID 71 (Q): CA 59.229 59.229 59.434 -0.205 RESID 71 (Q): CB 28.648 28.648 28.396 0.252 RESID 71 (Q): H 7.934 7.934 8.426 -0.492 RESID 72 (Y): N 120.219 120.219 118.450 1.769 RESID 72 (Y): HA 4.191 4.191 4.279 -0.088 RESID 72 (Y): C 179.414 179.414 178.088 1.326 RESID 72 (Y): CA 61.653 61.653 61.408 0.245 RESID 72 (Y): CB 38.376 38.376 38.364 0.012 RESID 72 (Y): H 8.240 8.240 7.486 0.754 RESID 73 (F): N 118.274 118.274 120.350 -2.076 RESID 73 (F): HA 4.168 4.168 4.285 -0.117 RESID 73 (F): C 177.647 177.647 177.296 0.351 RESID 73 (F): CA 61.315 61.315 61.177 0.138 RESID 73 (F): CB 38.365 38.365 39.375 -1.010 RESID 73 (F): H 8.366 8.366 8.279 0.087 RESID 74 (A): N 121.474 121.474 121.634 -0.160 RESID 74 (A): HA 3.861 3.861 3.925 -0.064 RESID 74 (A): C 179.197 179.197 179.505 -0.308 RESID 74 (A): CA 55.902 55.902 55.515 0.387 RESID 74 (A): CB 18.689 18.689 17.916 0.773 RESID 74 (A): H 8.576 8.576 8.729 -0.153 RESID 75 (S): N 111.824 111.824 113.152 -1.328 RESID 75 (S): HA 4.009 4.009 4.117 -0.108 RESID 75 (S): CA 63.448 63.448 61.481 1.967 RESID 75 (S): H 8.232 8.232 7.846 0.386 RESID 76 (T): N 115.733 115.733 117.941 -2.208 RESID 76 (T): HA 3.444 3.444 3.896 -0.452 RESID 76 (T): C 176.476 176.476 176.191 0.285 RESID 76 (T): CA 67.971 67.971 65.856 2.115 RESID 76 (T): H 8.184 8.184 7.587 0.597 RESID 77 (M): N 119.747 119.747 121.188 -1.441 RESID 77 (M): HA 4.054 4.054 3.912 0.142 RESID 77 (M): CA 59.326 59.326 59.467 -0.140 RESID 77 (M): CB 31.995 31.995 32.239 -0.244 RESID 77 (M): H 8.169 8.169 7.705 0.464 RESID 78 (I): N 119.328 119.328 117.929 1.399 RESID 78 (I): HA 3.478 3.478 3.688 -0.210 RESID 78 (I): CA 65.845 65.845 65.497 0.348 RESID 78 (I): CB 37.387 37.387 37.342 0.045 RESID 78 (I): H 8.203 8.203 7.556 0.647 RESID 79 (I): N 119.686 119.686 119.413 0.273 RESID 79 (I): HA 3.686 3.686 3.758 -0.072 RESID 79 (I): C 178.115 178.115 177.866 0.249 RESID 79 (I): CA 66.007 66.007 65.017 0.990 RESID 79 (I): CB 37.386 37.386 37.870 -0.484 RESID 79 (I): H 8.162 8.162 7.048 1.114 RESID 80 (V): N 118.126 118.126 119.289 -1.163 RESID 80 (V): HA 3.675 3.675 3.743 -0.068 RESID 80 (V): CA 67.149 67.149 65.785 1.364 RESID 80 (V): CB 31.511 31.511 30.252 1.259 RESID 80 (V): H 8.425 8.425 8.476 -0.051 RESID 81 (G): N 107.212 107.212 108.620 -1.408 RESID 81 (G): C 174.948 174.948 176.345 -1.397 RESID 81 (G): CA 48.004 48.004 47.252 0.752 RESID 81 (G): H 8.672 8.672 8.637 0.035 RESID 82 (L): N 120.130 120.130 121.082 -0.952 RESID 82 (L): HA 4.027 4.027 4.168 -0.141 RESID 82 (L): C 178.413 178.413 179.221 -0.808 RESID 82 (L): CA 58.221 58.221 56.445 1.776 RESID 82 (L): CB 42.275 42.275 40.670 1.605 RESID 82 (L): H 8.692 8.692 7.609 1.083 RESID 83 (S): N 115.749 115.749 115.204 0.545 RESID 83 (S): HA 4.034 4.034 4.129 -0.095 RESID 83 (S): CA 63.693 63.693 62.220 1.473 RESID 83 (S): H 8.132 8.132 7.928 0.204 RESID 84 (V): N 121.493 121.493 118.013 3.480 RESID 84 (V): HA 3.558 3.558 3.902 -0.344 RESID 84 (V): CA 67.677 67.677 65.222 2.455 RESID 84 (V): H 8.689 8.689 7.384 1.305 RESID 85 (V): N 116.720 116.720 120.630 -3.910 RESID 85 (V): HA 3.441 3.441 3.687 -0.246 RESID 85 (V): C 177.476 177.476 178.348 -0.872 RESID 85 (V): CA 67.544 67.544 66.296 1.248 RESID 85 (V): CB 31.383 31.383 30.473 0.910 RESID 85 (V): H 8.454 8.454 7.330 1.124 RESID 86 (V): N 118.694 118.694 117.376 1.318 RESID 86 (V): HA 3.358 3.358 3.754 -0.396 RESID 86 (V): C 177.915 177.915 177.420 0.495 RESID 86 (V): CA 67.618 67.618 65.931 1.687 RESID 86 (V): CB 31.823 31.823 31.459 0.364 RESID 86 (V): H 7.899 7.899 7.668 0.231 RESID 87 (T): N 115.939 115.939 113.389 2.550 RESID 87 (T): HA 3.614 3.614 4.044 -0.430 RESID 87 (T): C 175.144 175.144 176.556 -1.412 RESID 87 (T): CA 68.841 68.841 65.925 2.916 RESID 87 (T): H 7.771 7.771 7.434 0.337 RESID 88 (V): N 119.727 119.727 119.481 0.246 RESID 88 (V): HA 3.510 3.510 3.839 -0.329 RESID 88 (V): C 177.125 177.125 177.154 -0.029 RESID 88 (V): CA 67.571 67.571 65.880 1.691 RESID 88 (V): CB 31.587 31.587 31.263 0.324 RESID 88 (V): H 8.106 8.106 8.404 -0.298 RESID 89 (I): N 119.106 119.106 121.420 -2.314 RESID 89 (I): HA 3.971 3.971 3.860 0.111 RESID 89 (I): C 177.874 177.874 178.230 -0.356 RESID 89 (I): CA 64.454 64.454 63.688 0.766 RESID 89 (I): CB 37.881 37.881 36.567 1.314 RESID 89 (I): H 8.406 8.406 7.364 1.042 RESID 90 (V): N 118.919 118.919 119.102 -0.183 RESID 90 (V): HA 3.825 3.825 3.647 0.178 RESID 90 (V): CA 64.469 64.469 66.229 -1.760 RESID 90 (V): H 8.144 8.144 7.561 0.583 RESID 91 (L): N 120.214 120.214 119.644 0.570 RESID 91 (L): HA 4.276 4.276 3.877 0.399 RESID 91 (L): CA 56.450 56.450 57.970 -1.520 RESID 91 (L): CB 42.156 42.156 40.785 1.371 RESID 91 (L): H 8.103 8.103 7.421 0.682 RESID 92 (Q): HA 4.218 4.218 4.049 0.169 RESID 92 (Q): C 175.901 175.901 178.053 -2.152 RESID 92 (Q): CA 57.581 57.581 58.317 -0.736 RESID 92 (Q): CB 29.610 29.610 28.505 1.105 RESID 93 (Y): N 119.718 119.718 117.075 2.643 RESID 93 (Y): HA 4.349 4.349 4.261 0.088 RESID 93 (Y): C 176.629 176.629 176.268 0.361 RESID 93 (Y): CA 59.972 59.972 60.687 -0.715 RESID 93 (Y): CB 39.004 39.004 38.837 0.167 RESID 93 (Y): H 8.100 8.100 7.950 0.150 RESID 94 (H): N 122.371 122.371 117.317 5.054 RESID 94 (H): HA 4.572 4.572 4.676 -0.104 RESID 94 (H): CA 56.222 56.222 55.329 0.893 RESID 94 (H): CB 29.778 29.778 29.242 0.536 RESID 94 (H): H 8.060 8.060 7.660 0.400 RESID 95 (H): N 121.349 121.349 126.878 -5.529 RESID 95 (H): HA 4.550 4.550 4.460 0.090 RESID 95 (H): CA 56.096 56.096 56.552 -0.456 RESID 95 (H): CB 29.769 29.769 28.658 1.111 RESID 95 (H): H 8.232 8.232 8.988 -0.756 RESID 96 (H): HA 4.558 4.558 4.490 0.068 RESID 96 (H): C 173.576 173.576 172.685 0.891 RESID 96 (H): CA 55.461 55.461 56.206 -0.745 RESID 96 (H): CB 29.778 29.778 30.907 -1.129 RESID 97 (D): N 123.696 123.696 125.255 -1.559 RESID 97 (D): HA 4.826 4.826 4.787 0.039 RESID 97 (D): CA 52.867 52.867 51.877 0.991 RESID 97 (D): CB 41.132 41.132 41.639 -0.507 RESID 97 (D): H 8.285 8.285 8.269 0.016 RESID 98 (P): HA 4.370 4.370 4.400 -0.030 RESID 98 (P): C 176.796 176.796 176.306 0.490 RESID 98 (P): CA 64.012 64.012 62.231 1.781 RESID 98 (P): CB 31.823 31.823 32.202 -0.379 RESID 99 (D): N 119.137 119.137 119.659 -0.522 RESID 99 (D): HA 4.601 4.601 4.505 0.096 RESID 99 (D): C 176.763 176.763 177.517 -0.754 RESID 99 (D): CA 54.341 54.341 55.013 -0.672 RESID 99 (D): CB 41.050 41.050 40.906 0.144 RESID 99 (D): H 8.259 8.259 8.306 -0.047 RESID 100 (G): N 108.744 108.744 111.830 -3.086 RESID 100 (G): C 175.056 175.056 173.097 1.959 RESID 100 (G): CA 45.867 45.867 44.726 1.141 RESID 100 (G): H 8.155 8.155 8.392 -0.237 RESID 101 (G): N 108.800 108.800 109.829 -1.029 RESID 101 (G): C 174.526 174.526 173.406 1.120 RESID 101 (G): CA 45.784 45.784 45.299 0.485 RESID 101 (G): H 8.317 8.317 8.294 0.023 RESID 102 (E): N 120.334 120.334 123.159 -2.825 RESID 102 (E): HA 4.295 4.295 4.678 -0.383 RESID 102 (E): C 177.160 177.160 176.037 1.123 RESID 102 (E): CA 56.936 56.936 54.527 2.409 RESID 102 (E): CB 30.003 30.003 32.830 -2.827 RESID 102 (E): H 8.355 8.355 8.370 -0.015 RESID 103 (G): N 109.395 109.395 108.008 1.387 RESID 103 (G): C 174.905 174.905 173.709 1.196 RESID 103 (G): CA 45.673 45.673 43.566 2.107 RESID 103 (G): H 8.446 8.446 8.322 0.124 RESID 104 (G): N 108.542 108.542 107.410 1.132 RESID 104 (G): C 174.905 174.905 173.291 1.614 RESID 104 (G): CA 45.641 45.641 45.654 -0.013 RESID 104 (G): H 8.235 8.235 8.425 -0.190 RESID 105 (G): N 108.542 108.542 109.764 -1.222 RESID 105 (G): C 174.526 174.526 173.709 0.817 RESID 105 (G): CA 45.653 45.653 44.861 0.792 RESID 105 (G): H 8.235 8.235 8.102 0.133 RESID 106 (E): N 120.310 120.310 123.305 -2.995 RESID 106 (E): HA 4.251 4.251 4.718 -0.467 RESID 106 (E): C 177.363 177.363 176.285 1.078 RESID 106 (E): CA 57.441 57.441 55.685 1.756 RESID 106 (E): CB 29.610 29.610 32.231 -2.621 RESID 106 (E): H 8.380 8.380 8.179 0.201 RESID 107 (G): N 108.339 108.339 112.722 -4.383 RESID 107 (G): C 175.755 175.755 175.808 -0.053 RESID 107 (G): CA 46.427 46.427 46.334 0.093 RESID 107 (G): H 8.317 8.317 8.873 -0.556 RESID 108 (I): N 120.595 120.595 121.427 -0.832 RESID 108 (I): HA 3.949 3.949 3.723 0.226 RESID 108 (I): C 176.816 176.816 177.197 -0.381 RESID 108 (I): CA 65.522 65.522 64.485 1.037 RESID 108 (I): CB 37.484 37.484 37.715 -0.231 RESID 108 (I): H 8.099 8.099 8.042 0.057 RESID 109 (D): N 121.592 121.592 118.778 2.814 RESID 109 (D): HA 4.317 4.317 4.377 -0.060 RESID 109 (D): C 176.972 176.972 178.798 -1.826 RESID 109 (D): CA 57.157 57.157 57.830 -0.673 RESID 109 (D): CB 39.868 39.868 40.118 -0.250 RESID 109 (D): H 8.234 8.234 8.483 -0.249 RESID 110 (R): N 118.062 118.062 119.806 -1.744 RESID 110 (R): HA 4.014 4.014 4.183 -0.169 RESID 110 (R): C 176.625 176.625 178.602 -1.977 RESID 110 (R): CA 59.739 59.739 58.877 0.862 RESID 110 (R): CB 30.115 30.115 30.239 -0.124 RESID 110 (R): H 7.788 7.788 7.481 0.307 RESID 111 (L): N 120.157 120.157 121.008 -0.851 RESID 111 (L): HA 3.941 3.941 4.075 -0.134 RESID 111 (L): CA 58.442 58.442 58.162 0.280 RESID 111 (L): CB 41.974 41.974 42.034 -0.060 RESID 111 (L): H 7.966 7.966 7.932 0.034 RESID 112 (C): N 116.886 116.886 117.067 -0.181 RESID 112 (C): HA 4.047 4.047 4.275 -0.228 RESID 112 (C): C 177.817 177.817 177.131 0.686 RESID 112 (C): CA 64.614 64.614 63.799 0.815 RESID 112 (C): CB 27.053 27.053 27.407 -0.354 RESID 112 (C): H 8.405 8.405 7.908 0.497 RESID 113 (L): N 119.564 119.564 122.986 -3.422 RESID 113 (L): HA 4.059 4.059 3.998 0.061 RESID 113 (L): C 179.889 179.889 179.163 0.726 RESID 113 (L): CA 58.510 58.510 58.082 0.428 RESID 113 (L): CB 41.909 41.909 41.438 0.471 RESID 113 (L): H 8.165 8.165 7.783 0.382 RESID 114 (M): N 120.780 120.780 117.786 2.994 RESID 114 (M): HA 4.058 4.058 4.037 0.021 RESID 114 (M): C 178.998 178.998 178.349 0.649 RESID 114 (M): CA 59.512 59.512 58.407 1.105 RESID 114 (M): CB 31.952 31.952 31.716 0.236 RESID 114 (M): H 8.487 8.487 8.264 0.223 RESID 115 (A): N 121.292 121.292 121.383 -0.091 RESID 115 (A): HA 3.991 3.991 4.078 -0.087 RESID 115 (A): C 177.967 177.967 179.960 -1.993 RESID 115 (A): CA 55.595 55.595 55.035 0.560 RESID 115 (A): CB 18.239 18.239 18.098 0.141 RESID 115 (A): H 8.650 8.650 7.656 0.994 RESID 116 (F): N 116.448 116.448 118.501 -2.053 RESID 116 (F): HA 4.160 4.160 4.296 -0.136 RESID 116 (F): C 178.156 178.156 177.249 0.907 RESID 116 (F): CA 61.427 61.427 60.738 0.689 RESID 116 (F): CB 38.386 38.386 39.093 -0.707 RESID 116 (F): H 8.643 8.643 7.853 0.790 RESID 117 (S): N 117.735 117.735 116.038 1.697 RESID 117 (S): HA 4.106 4.106 4.161 -0.055 RESID 117 (S): C 176.592 176.592 176.762 -0.170 RESID 117 (S): CA 63.216 63.216 62.484 0.732 RESID 117 (S): H 7.820 7.820 7.955 -0.135 RESID 118 (V): N 123.351 123.351 118.469 4.882 RESID 118 (V): HA 3.589 3.589 3.806 -0.217 RESID 118 (V): C 178.998 178.998 177.532 1.466 RESID 118 (V): CA 67.572 67.572 65.156 2.416 RESID 118 (V): CB 31.791 31.791 30.906 0.885 RESID 118 (V): H 8.564 8.564 7.592 0.972 RESID 119 (F): N 121.439 121.439 121.668 -0.229 RESID 119 (F): HA 4.031 4.031 4.017 0.014 RESID 119 (F): CA 61.672 61.672 62.449 -0.777 RESID 119 (F): CB 38.397 38.397 38.654 -0.257 RESID 119 (F): H 8.683 8.683 7.717 0.966 RESID 120 (T): HA 3.727 3.727 4.118 -0.391 RESID 120 (T): C 176.743 176.743 176.501 0.242 RESID 120 (T): CA 68.301 68.301 67.168 1.133 RESID 121 (I): N 118.724 118.724 122.786 -4.062 RESID 121 (I): HA 3.587 3.587 3.588 -0.001 RESID 121 (I): C 176.625 176.625 178.015 -1.390 RESID 121 (I): CA 65.501 65.501 65.784 -0.284 RESID 121 (I): CB 37.452 37.452 37.688 -0.236 RESID 121 (I): H 8.021 8.021 7.694 0.327 RESID 122 (I): N 119.435 119.435 118.271 1.164 RESID 122 (I): HA 3.620 3.620 3.716 -0.096 RESID 122 (I): C 177.540 177.540 178.334 -0.794 RESID 122 (I): CA 65.522 65.522 63.513 2.009 RESID 122 (I): CB 37.441 37.441 36.066 1.375 RESID 122 (I): H 7.894 7.894 8.347 -0.453 RESID 123 (C): N 116.809 116.809 119.128 -2.319 RESID 123 (C): HA 3.885 3.885 3.806 0.079 RESID 123 (C): C 177.425 177.425 176.830 0.595 RESID 123 (C): CA 64.121 64.121 62.889 1.232 RESID 123 (C): CB 26.940 26.940 26.237 0.703 RESID 123 (C): H 8.206 8.206 7.648 0.558 RESID 124 (T): N 115.712 115.712 114.991 0.721 RESID 124 (T): HA 3.710 3.710 4.045 -0.335 RESID 124 (T): CA 68.236 68.236 65.992 2.244 RESID 124 (T): H 7.901 7.901 8.181 -0.280 RESID 125 (I): N 118.755 118.755 119.871 -1.116 RESID 125 (I): HA 3.717 3.717 3.999 -0.282 RESID 125 (I): CA 65.759 65.759 63.761 1.998 RESID 125 (I): CB 37.623 37.623 37.686 -0.063 RESID 125 (I): H 7.939 7.939 7.532 0.407 RESID 126 (G): N 105.948 105.948 109.136 -3.188 RESID 126 (G): C 175.794 175.794 175.882 -0.088 RESID 126 (G): CA 46.427 46.427 47.018 -0.591 RESID 126 (G): H 8.383 8.383 7.990 0.393 RESID 127 (I): N 120.859 120.859 118.050 2.809 RESID 127 (I): HA 3.959 3.959 4.127 -0.168 RESID 127 (I): C 177.090 177.090 176.943 0.147 RESID 127 (I): CA 63.120 63.120 63.296 -0.176 RESID 127 (I): CB 37.742 37.742 38.144 -0.402 RESID 127 (I): H 8.095 8.095 7.803 0.292 RESID 128 (L): N 122.601 122.601 123.064 -0.463 RESID 128 (L): HA 4.118 4.118 4.093 0.025 RESID 128 (L): C 178.269 178.269 178.948 -0.679 RESID 128 (L): CA 57.521 57.521 58.194 -0.673 RESID 128 (L): CB 42.130 42.130 42.397 -0.267 RESID 128 (L): H 8.373 8.373 7.538 0.835 RESID 129 (M): N 116.856 116.856 117.708 -0.852 RESID 129 (M): HA 4.117 4.117 4.178 -0.061 RESID 129 (M): C 176.393 176.393 177.941 -1.548 RESID 129 (M): CA 57.183 57.183 57.691 -0.508 RESID 129 (M): H 7.992 7.992 7.823 0.169 RESID 130 (S): N 112.314 112.314 113.898 -1.584 RESID 130 (S): HA 4.407 4.407 4.470 -0.063 RESID 130 (S): C 173.598 173.598 174.039 -0.441 RESID 130 (S): CA 59.453 59.453 59.823 -0.370 RESID 130 (S): CB 63.992 63.992 64.066 -0.074 RESID 130 (S): H 7.511 7.511 7.943 -0.432 RESID 131 (A): N 124.666 124.666 121.898 2.768 RESID 131 (A): HA 4.471 4.471 4.896 -0.425 RESID 131 (A): CA 51.231 51.231 49.929 1.302 RESID 131 (A): CB 18.419 18.419 19.308 -0.889 RESID 131 (A): H 7.704 7.704 7.451 0.253 RESID 132 (P): HA 4.401 4.401 4.456 -0.055 RESID 132 (P): C 176.530 176.530 176.372 0.158 RESID 132 (P): CA 64.164 64.164 63.909 0.255 RESID 132 (P): CB 31.192 31.192 32.254 -1.062 RESID 133 (N): N 114.774 114.774 112.518 2.256 RESID 133 (N): HA 4.534 4.534 4.823 -0.289 RESID 133 (N): C 175.456 175.456 173.581 1.875 RESID 133 (N): CA 54.058 54.058 53.212 0.846 RESID 133 (N): CB 38.435 38.435 40.562 -2.127 RESID 133 (N): H 8.180 8.180 7.566 0.614 RESID 134 (F): N 118.679 118.679 119.689 -1.010 RESID 134 (F): HA 4.538 4.538 4.804 -0.266 RESID 134 (F): C 175.080 175.080 175.022 0.058 RESID 134 (F): CA 58.653 58.653 58.176 0.477 RESID 134 (F): CB 39.594 39.594 41.767 -2.173 RESID 134 (F): H 7.953 7.953 8.659 -0.706 RESID 135 (V): N 115.300 115.300 114.427 0.873 RESID 135 (V): HA 4.063 4.063 4.537 -0.474 RESID 135 (V): C 174.837 174.837 174.703 0.134 RESID 135 (V): CA 62.330 62.330 60.295 2.035 RESID 135 (V): CB 32.947 32.947 34.983 -2.036 RESID 135 (V): H 7.556 7.556 7.484 0.072 RESID 136 (E): N 121.084 121.084 120.465 0.619 RESID 136 (E): HA 4.281 4.281 4.274 0.007 RESID 136 (E): C 174.971 174.971 176.934 -1.963 RESID 136 (E): CA 56.302 56.302 57.483 -1.181 RESID 136 (E): CB 29.836 29.836 30.109 -0.273 RESID 136 (E): H 7.851 7.851 8.588 -0.737 N HA C CA CB H RESID 6 (E): -0.093 -0.098 -0.653 0.255 1.188 -0.429 RESID 7 (L): -2.337 0.065 -0.557 -0.493 0.169 0.147 RESID 8 (Y): 0.624 0.022 0.063 -1.526 0.667 0.585 RESID 9 (Y): 0.426 0.093 -0.431 -1.300 0.474 -0.429 RESID 10 (G): -0.308 ----- -0.798 0.202 ----- 0.213 RESID 11 (L): -1.929 0.097 -0.796 0.247 -0.021 0.947 RESID 12 (N): -1.706 -0.118 -1.987 0.100 1.148 -0.431 RESID 13 (L): -2.636 -0.192 -0.697 -0.213 -0.470 -0.705 RESID 14 (L): 0.279 0.042 ----- -1.429 0.263 0.304 RESID 15 (I): 2.364 -0.323 ----- -1.118 2.347 0.094 RESID 16 (P): ----- -0.126 -1.387 0.901 0.077 ----- RESID 17 (C): -4.251 -0.047 0.319 0.666 -0.961 -0.328 RESID 18 (V): 2.052 -0.157 ----- 1.268 -0.049 0.437 RESID 19 (L): -0.225 0.059 -0.364 -0.004 -0.063 0.742 RESID 20 (I): -1.127 0.113 -1.074 0.077 0.199 -0.040 RESID 21 (S): 0.067 0.282 0.006 1.385 ----- 0.294 RESID 22 (A): -1.639 -0.011 ----- 1.054 0.053 0.585 RESID 23 (L): ----- 0.085 ----- 0.394 ----- ----- RESID 24 (A): -1.929 -0.029 -0.553 0.689 0.452 0.487 RESID 25 (L): -2.487 0.082 0.131 0.616 0.013 0.407 RESID 26 (L): -6.821 0.004 -0.331 0.346 0.285 0.861 RESID 27 (V): -3.164 -0.136 ----- -0.285 -0.131 0.548 RESID 28 (F): -2.544 0.088 -1.315 -0.315 -0.289 -0.503 RESID 29 (L): 0.219 0.133 0.360 -0.776 -0.624 0.191 RESID 30 (L): 2.954 -0.376 ----- 2.118 0.002 0.271 RESID 31 (P): ----- 0.007 0.424 0.577 0.445 ----- RESID 32 (A): -3.791 -0.356 0.176 2.229 -2.435 0.580 RESID 33 (D): -3.851 -0.186 0.270 1.300 1.965 -0.600 RESID 34 (S): 0.877 -0.255 0.166 1.650 -0.890 0.528 RESID 35 (G): 1.053 ----- 0.340 0.893 ----- 0.430 RESID 36 (E): -1.091 0.308 ----- -1.276 0.061 -0.032 RESID 37 (K): 4.430 -0.130 ----- -1.040 0.096 0.338 RESID 38 (I): -0.817 -0.272 ----- 2.163 0.086 0.289 RESID 39 (S): -0.944 -0.168 -0.715 1.190 ----- -0.019 RESID 40 (L): 0.802 -0.266 -0.624 1.174 0.327 -0.094 RESID 41 (G): -1.527 ----- ----- 0.761 ----- 0.540 RESID 42 (I): ----- -0.278 ----- 1.983 ----- ----- RESID 43 (T): -0.470 -0.265 -0.478 1.088 ----- 0.569 RESID 44 (V): 2.831 -0.099 0.247 1.018 0.593 0.446 RESID 45 (L): -1.842 0.087 1.222 0.369 -0.014 0.651 RESID 46 (L): 1.727 -0.110 -0.143 0.550 0.078 0.503 RESID 47 (S): -0.344 -0.220 ----- 1.524 0.214 0.154 RESID 48 (L): ----- -0.349 -0.242 0.416 -0.282 ----- RESID 49 (T): 1.357 -0.384 -1.000 2.032 ----- 0.506 RESID 50 (V): -1.468 -0.326 -0.826 0.896 -0.195 0.592 RESID 51 (F): -0.942 -0.094 -0.221 0.090 ----- 0.762 RESID 52 (M): -3.789 0.031 -0.029 -0.978 -0.829 -0.516 RESID 53 (L): 0.613 -0.061 -0.881 0.058 0.686 0.440 RESID 54 (L): -2.226 0.021 -0.877 0.156 -0.035 0.650 RESID 55 (V): 2.007 -0.139 -0.390 1.066 1.191 0.290 RESID 56 (A): -1.477 -0.138 0.661 0.591 0.009 0.130 RESID 57 (E): -6.248 0.158 -1.104 -1.492 -0.121 0.061 RESID 58 (I): 0.116 0.165 -0.907 -1.199 -0.032 0.214 RESID 59 (M): -0.561 -0.294 ----- 1.727 -0.168 0.125 RESID 60 (P): ----- -0.106 0.088 1.011 -1.289 ----- RESID 61 (S): -1.961 -0.226 0.253 1.271 0.918 -0.129 RESID 62 (T): -4.269 -0.043 -0.807 -0.376 ----- -0.519 RESID 63 (S): -0.793 -0.099 0.017 0.700 -0.173 0.019 RESID 64 (D): -2.787 -0.287 0.864 0.993 0.234 -0.353 RESID 65 (S): -6.314 -0.226 0.410 0.565 0.927 -0.436 RESID 66 (S): -1.315 -0.106 ----- 2.300 0.634 -0.057 RESID 67 (P): ----- -0.218 0.767 0.989 -1.062 ----- RESID 68 (S): -4.579 0.029 -0.936 -1.246 0.112 -0.315 RESID 69 (I): -0.517 -0.183 0.949 1.577 -0.652 0.742 RESID 70 (A): -0.774 0.076 0.374 0.122 0.646 -0.192 RESID 71 (Q): -1.872 -0.031 ----- -0.205 0.252 -0.492 RESID 72 (Y): 1.769 -0.088 1.326 0.245 0.012 0.754 RESID 73 (F): -2.076 -0.117 0.351 0.138 -1.010 0.087 RESID 74 (A): -0.160 -0.064 -0.308 0.387 0.773 -0.153 RESID 75 (S): -1.328 -0.108 ----- 1.967 ----- 0.386 RESID 76 (T): -2.208 -0.452 0.285 2.115 ----- 0.597 RESID 77 (M): -1.441 0.142 ----- -0.140 -0.244 0.464 RESID 78 (I): 1.399 -0.210 ----- 0.348 0.045 0.647 RESID 79 (I): 0.273 -0.072 0.249 0.990 -0.484 1.114 RESID 80 (V): -1.163 -0.068 ----- 1.364 1.259 -0.051 RESID 81 (G): -1.408 ----- -1.397 0.752 ----- 0.035 RESID 82 (L): -0.952 -0.141 -0.808 1.776 1.605 1.083 RESID 83 (S): 0.545 -0.095 ----- 1.473 ----- 0.204 RESID 84 (V): 3.480 -0.344 ----- 2.455 ----- 1.305 RESID 85 (V): -3.910 -0.246 -0.872 1.248 0.910 1.124 RESID 86 (V): 1.318 -0.396 0.495 1.687 0.364 0.231 RESID 87 (T): 2.550 -0.430 -1.412 2.916 ----- 0.337 RESID 88 (V): 0.246 -0.329 -0.029 1.691 0.324 -0.298 RESID 89 (I): -2.314 0.111 -0.356 0.766 1.314 1.042 RESID 90 (V): -0.183 0.178 ----- -1.760 ----- 0.583 RESID 91 (L): 0.570 0.399 ----- -1.520 1.371 0.682 RESID 92 (Q): ----- 0.169 -2.152 -0.736 1.105 ----- RESID 93 (Y): 2.643 0.088 0.361 -0.715 0.167 0.150 RESID 94 (H): 5.054 -0.104 ----- 0.893 0.536 0.400 RESID 95 (H): -5.529 0.090 ----- -0.456 1.111 -0.756 RESID 96 (H): ----- 0.068 0.891 -0.745 -1.129 ----- RESID 97 (D): -1.559 0.039 ----- 0.991 -0.507 0.016 RESID 98 (P): ----- -0.030 0.490 1.781 -0.379 ----- RESID 99 (D): -0.522 0.096 -0.754 -0.672 0.144 -0.047 RESID 100 (G): -3.086 ----- 1.959 1.141 ----- -0.237 RESID 101 (G): -1.029 ----- 1.120 0.485 ----- 0.023 RESID 102 (E): -2.825 -0.383 1.123 2.409 -2.827 -0.015 RESID 103 (G): 1.387 ----- 1.196 2.107 ----- 0.124 RESID 104 (G): 1.132 ----- 1.614 -0.013 ----- -0.190 RESID 105 (G): -1.222 ----- 0.817 0.792 ----- 0.133 RESID 106 (E): -2.995 -0.467 1.078 1.756 -2.621 0.201 RESID 107 (G): -4.383 ----- -0.053 0.093 ----- -0.556 RESID 108 (I): -0.832 0.226 -0.381 1.037 -0.231 0.057 RESID 109 (D): 2.814 -0.060 -1.826 -0.673 -0.250 -0.249 RESID 110 (R): -1.744 -0.169 -1.977 0.862 -0.124 0.307 RESID 111 (L): -0.851 -0.134 ----- 0.280 -0.060 0.034 RESID 112 (C): -0.181 -0.228 0.686 0.815 -0.354 0.497 RESID 113 (L): -3.422 0.061 0.726 0.428 0.471 0.382 RESID 114 (M): 2.994 0.021 0.649 1.105 0.236 0.223 RESID 115 (A): -0.091 -0.087 -1.993 0.560 0.141 0.994 RESID 116 (F): -2.053 -0.136 0.907 0.689 -0.707 0.790 RESID 117 (S): 1.697 -0.055 -0.170 0.732 ----- -0.135 RESID 118 (V): 4.882 -0.217 1.466 2.416 0.885 0.972 RESID 119 (F): -0.229 0.014 ----- -0.777 -0.257 0.966 RESID 120 (T): ----- -0.391 0.242 1.133 ----- ----- RESID 121 (I): -4.062 -0.001 -1.390 -0.284 -0.236 0.327 RESID 122 (I): 1.164 -0.096 -0.794 2.009 1.375 -0.453 RESID 123 (C): -2.319 0.079 0.595 1.232 0.703 0.558 RESID 124 (T): 0.721 -0.335 ----- 2.244 ----- -0.280 RESID 125 (I): -1.116 -0.282 ----- 1.998 -0.063 0.407 RESID 126 (G): -3.188 ----- -0.088 -0.591 ----- 0.393 RESID 127 (I): 2.809 -0.168 0.147 -0.176 -0.402 0.292 RESID 128 (L): -0.463 0.025 -0.679 -0.673 -0.267 0.835 RESID 129 (M): -0.852 -0.061 -1.548 -0.508 ----- 0.169 RESID 130 (S): -1.584 -0.063 -0.441 -0.370 -0.074 -0.432 RESID 131 (A): 2.768 -0.425 ----- 1.302 -0.889 0.253 RESID 132 (P): ----- -0.055 0.158 0.255 -1.062 ----- RESID 133 (N): 2.256 -0.289 1.875 0.846 -2.127 0.614 RESID 134 (F): -1.010 -0.266 0.058 0.477 -2.173 -0.706 RESID 135 (V): 0.873 -0.474 0.134 2.035 -2.036 0.072 RESID 136 (E): 0.619 0.007 -1.963 -1.181 -0.273 -0.737 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 120 Average Difference: 0.713 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 132 Average Difference: 0.094 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 100 Average Difference: 0.135 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 132 Average Difference: -0.566 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 103 Average Difference: -0.005 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 120 Average Difference: -0.209 +/- 0.462 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 121.295 -2.264 RESID 5 (E): HA 4.023 4.023 4.194 -0.171 RESID 5 (E): C 178.676 178.676 178.559 0.117 RESID 5 (E): CA 59.308 59.308 59.108 0.200 RESID 5 (E): CB 29.905 29.905 29.241 0.664 RESID 5 (E): H 7.978 7.978 8.639 -0.661 RESID 6 (E): N 118.528 118.528 119.594 -1.066 RESID 6 (E): HA 4.033 4.033 4.150 -0.117 RESID 6 (E): C 178.335 178.335 178.783 -0.448 RESID 6 (E): CA 59.526 59.526 59.830 -0.304 RESID 6 (E): CB 29.739 29.739 29.098 0.641 RESID 6 (E): H 8.159 8.159 8.729 -0.570 RESID 7 (L): N 119.046 119.046 120.015 -0.969 RESID 7 (L): HA 4.019 4.019 4.177 -0.158 RESID 7 (L): C 178.172 178.172 179.078 -0.906 RESID 7 (L): CA 58.024 58.024 58.803 -0.780 RESID 7 (L): CB 41.907 41.907 41.900 0.007 RESID 7 (L): H 7.859 7.859 7.623 0.236 RESID 8 (Y): N 117.575 117.575 118.034 -0.459 RESID 8 (Y): HA 4.097 4.097 4.091 0.006 RESID 8 (Y): C 177.996 177.996 178.331 -0.335 RESID 8 (Y): CA 60.965 60.965 61.935 -0.970 RESID 8 (Y): CB 38.223 38.223 37.823 0.400 RESID 8 (Y): H 7.983 7.983 8.059 -0.076 RESID 9 (Y): N 119.102 119.102 120.083 -0.981 RESID 9 (Y): HA 4.131 4.131 4.191 -0.060 RESID 9 (Y): C 178.111 178.111 177.974 0.137 RESID 9 (Y): CA 61.429 61.429 61.607 -0.178 RESID 9 (Y): CB 38.322 38.322 38.756 -0.434 RESID 9 (Y): H 8.262 8.262 8.670 -0.408 RESID 10 (G): N 105.758 105.758 107.383 -1.625 RESID 10 (G): C 175.281 175.281 176.114 -0.833 RESID 10 (G): CA 47.308 47.308 47.127 0.181 RESID 10 (G): H 8.395 8.395 8.145 0.250 RESID 11 (L): N 121.046 121.046 122.093 -1.047 RESID 11 (L): HA 4.029 4.029 3.788 0.241 RESID 11 (L): C 177.943 177.943 178.739 -0.796 RESID 11 (L): CA 58.259 58.259 58.066 0.193 RESID 11 (L): CB 41.896 41.896 41.722 0.174 RESID 11 (L): H 8.496 8.496 8.601 -0.105 RESID 12 (N): N 115.257 115.257 116.437 -1.180 RESID 12 (N): HA 4.351 4.351 4.363 -0.012 RESID 12 (N): C 175.617 175.617 177.222 -1.605 RESID 12 (N): CA 56.044 56.044 55.928 0.116 RESID 12 (N): CB 39.643 39.643 38.586 1.057 RESID 12 (N): H 7.867 7.867 7.642 0.225 RESID 13 (L): N 115.485 115.485 117.831 -2.346 RESID 13 (L): HA 4.381 4.381 4.276 0.105 RESID 13 (L): C 177.603 177.603 177.938 -0.335 RESID 13 (L): CA 56.297 56.297 56.632 -0.335 RESID 13 (L): CB 42.221 42.221 42.435 -0.214 RESID 13 (L): H 7.405 7.405 7.498 -0.093 RESID 14 (L): N 121.588 121.588 120.713 0.875 RESID 14 (L): HA 4.229 4.229 3.986 0.243 RESID 14 (L): CA 56.314 56.314 57.656 -1.342 RESID 14 (L): CB 42.156 42.156 41.716 0.440 RESID 14 (L): H 8.152 8.152 7.715 0.437 RESID 15 (I): N 124.062 124.062 121.163 2.899 RESID 15 (I): HA 3.505 3.505 3.761 -0.256 RESID 15 (I): CA 65.938 65.938 67.171 -1.233 RESID 15 (I): CB 37.441 37.441 35.163 2.278 RESID 15 (I): H 8.053 8.053 7.801 0.252 RESID 16 (P): HA 4.110 4.110 4.373 -0.263 RESID 16 (P): C 177.481 177.481 179.027 -1.546 RESID 16 (P): CA 66.636 66.636 65.794 0.842 RESID 16 (P): CB 31.007 31.007 31.134 -0.127 RESID 17 (C): N 113.246 113.246 117.635 -4.389 RESID 17 (C): HA 3.931 3.931 3.985 -0.054 RESID 17 (C): C 177.471 177.471 177.011 0.460 RESID 17 (C): CA 64.467 64.467 63.801 0.666 RESID 17 (C): CB 26.898 26.898 26.122 0.776 RESID 17 (C): H 7.212 7.212 7.488 -0.276 RESID 18 (V): N 121.584 121.584 119.651 1.933 RESID 18 (V): HA 3.549 3.549 3.764 -0.215 RESID 18 (V): CA 66.975 66.975 65.884 1.091 RESID 18 (V): CB 31.769 31.769 31.720 0.049 RESID 18 (V): H 8.430 8.430 7.958 0.472 RESID 19 (L): N 121.697 121.697 122.299 -0.602 RESID 19 (L): HA 3.958 3.958 3.998 -0.040 RESID 19 (L): C 178.109 178.109 178.536 -0.427 RESID 19 (L): CA 58.271 58.271 58.132 0.139 RESID 19 (L): CB 41.971 41.971 41.595 0.376 RESID 19 (L): H 8.236 8.236 7.622 0.614 RESID 20 (I): N 116.592 116.592 118.172 -1.580 RESID 20 (I): HA 3.617 3.617 3.479 0.138 RESID 20 (I): C 176.990 176.990 178.179 -1.189 RESID 20 (I): CA 65.162 65.162 65.810 -0.648 RESID 20 (I): CB 37.441 37.441 37.416 0.025 RESID 20 (I): H 8.316 8.316 8.379 -0.063 RESID 21 (S): N 115.835 115.835 115.622 0.213 RESID 21 (S): HA 4.054 4.054 4.068 -0.014 RESID 21 (S): C 176.114 176.114 176.661 -0.547 RESID 21 (S): CA 63.600 63.600 61.926 1.674 RESID 21 (S): H 7.764 7.764 7.711 0.053 RESID 22 (A): N 122.587 122.587 125.045 -2.458 RESID 22 (A): HA 3.957 3.957 4.102 -0.145 RESID 22 (A): CA 56.071 56.071 55.154 0.916 RESID 22 (A): CB 18.245 18.245 18.167 0.078 RESID 22 (A): H 8.242 8.242 7.871 0.371 RESID 23 (L): HA 3.934 3.934 4.009 -0.075 RESID 23 (L): CA 58.245 58.245 57.177 1.068 RESID 24 (A): N 119.601 119.601 121.849 -2.248 RESID 24 (A): HA 3.945 3.945 3.960 -0.015 RESID 24 (A): C 178.759 178.759 179.775 -1.016 RESID 24 (A): CA 55.452 55.452 55.057 0.395 RESID 24 (A): CB 18.309 18.309 18.251 0.058 RESID 24 (A): H 8.324 8.324 8.010 0.314 RESID 25 (L): N 116.470 116.470 120.457 -3.987 RESID 25 (L): HA 3.955 3.955 4.155 -0.200 RESID 25 (L): C 178.370 178.370 178.494 -0.124 RESID 25 (L): CA 58.173 58.173 58.107 0.066 RESID 25 (L): CB 41.952 41.952 42.092 -0.140 RESID 25 (L): H 8.063 8.063 7.855 0.208 RESID 26 (L): N 112.846 112.846 118.131 -5.285 RESID 26 (L): HA 4.048 4.048 3.958 0.090 RESID 26 (L): C 178.264 178.264 179.060 -0.796 RESID 26 (L): CA 58.232 58.232 57.868 0.364 RESID 26 (L): CB 42.116 42.116 42.016 0.100 RESID 26 (L): H 8.096 8.096 7.625 0.471 RESID 27 (V): N 114.825 114.825 118.148 -3.323 RESID 27 (V): HA 3.560 3.560 3.660 -0.100 RESID 27 (V): CA 66.180 66.180 65.788 0.392 RESID 27 (V): CB 31.662 31.662 31.867 -0.205 RESID 27 (V): H 7.901 7.901 7.499 0.402 RESID 28 (F): N 116.056 116.056 119.364 -3.308 RESID 28 (F): HA 4.268 4.268 4.118 0.150 RESID 28 (F): C 176.498 176.498 177.993 -1.495 RESID 28 (F): CA 60.731 60.731 61.850 -1.119 RESID 28 (F): CB 38.365 38.365 38.618 -0.253 RESID 28 (F): H 7.951 7.951 7.800 0.151 RESID 29 (L): N 116.753 116.753 117.748 -0.995 RESID 29 (L): HA 4.335 4.335 4.167 0.168 RESID 29 (L): C 176.971 176.971 176.515 0.456 RESID 29 (L): CA 55.598 55.598 56.907 -1.309 RESID 29 (L): CB 41.956 41.956 42.554 -0.598 RESID 29 (L): H 7.923 7.923 8.050 -0.127 RESID 30 (L): N 119.945 119.945 118.675 1.270 RESID 30 (L): HA 4.419 4.419 4.729 -0.310 RESID 30 (L): CA 54.251 54.251 52.005 2.246 RESID 30 (L): CB 41.985 41.985 42.556 -0.571 RESID 30 (L): H 7.463 7.463 7.201 0.262 RESID 31 (P): HA 4.483 4.483 4.474 0.009 RESID 31 (P): C 176.353 176.353 176.609 -0.256 RESID 31 (P): CA 63.133 63.133 62.721 0.412 RESID 31 (P): CB 31.189 31.189 31.420 -0.231 RESID 32 (A): N 123.652 123.652 126.823 -3.171 RESID 32 (A): HA 4.242 4.242 4.268 -0.026 RESID 32 (A): C 177.196 177.196 177.132 0.064 RESID 32 (A): CA 52.857 52.857 52.853 0.004 RESID 32 (A): CB 19.335 19.335 19.209 0.126 RESID 32 (A): H 8.195 8.195 8.234 -0.039 RESID 33 (D): N 118.001 118.001 116.751 1.250 RESID 33 (D): HA 4.553 4.553 4.385 0.168 RESID 33 (D): C 176.625 176.625 175.894 0.731 RESID 33 (D): CA 54.352 54.352 55.499 -1.147 RESID 33 (D): CB 41.214 41.214 40.040 1.174 RESID 33 (D): H 8.239 8.239 8.701 -0.462 RESID 34 (S): N 115.720 115.720 113.595 2.125 RESID 34 (S): HA 4.293 4.293 4.459 -0.166 RESID 34 (S): C 175.478 175.478 175.387 0.091 RESID 34 (S): CA 60.288 60.288 59.038 1.250 RESID 34 (S): CB 63.500 63.500 64.481 -0.981 RESID 34 (S): H 8.172 8.172 8.024 0.148 RESID 35 (G): N 109.872 109.872 109.496 0.376 RESID 35 (G): C 175.245 175.245 175.479 -0.234 RESID 35 (G): CA 46.463 46.463 45.227 1.236 RESID 35 (G): H 8.473 8.473 7.913 0.560 RESID 36 (E): N 121.668 121.668 121.591 0.077 RESID 36 (E): HA 4.185 4.185 3.992 0.193 RESID 36 (E): CA 58.361 58.361 58.902 -0.541 RESID 36 (E): CB 29.664 29.664 29.578 0.086 RESID 36 (E): H 8.240 8.240 8.100 0.140 RESID 37 (K): N 124.380 124.380 120.611 3.769 RESID 37 (K): HA 3.934 3.934 3.868 0.066 RESID 37 (K): CA 58.205 58.205 59.050 -0.845 RESID 37 (K): CB 31.843 31.843 31.774 0.069 RESID 37 (K): H 8.433 8.433 8.336 0.097 RESID 38 (I): N 116.747 116.747 118.081 -1.334 RESID 38 (I): HA 3.696 3.696 3.766 -0.070 RESID 38 (I): CA 64.800 64.800 63.592 1.208 RESID 38 (I): CB 37.774 37.774 37.691 0.083 RESID 38 (I): H 8.249 8.249 7.819 0.430 RESID 39 (S): N 115.805 115.805 115.960 -0.155 RESID 39 (S): HA 4.027 4.027 4.086 -0.059 RESID 39 (S): C 176.123 176.123 176.819 -0.696 RESID 39 (S): CA 63.514 63.514 61.817 1.697 RESID 39 (S): H 8.136 8.136 7.356 0.780 RESID 40 (L): N 121.327 121.327 120.004 1.323 RESID 40 (L): HA 3.966 3.966 4.253 -0.287 RESID 40 (L): C 178.392 178.392 179.085 -0.693 RESID 40 (L): CA 58.256 58.256 55.991 2.265 RESID 40 (L): CB 41.909 41.909 40.631 1.278 RESID 40 (L): H 8.228 8.228 7.688 0.540 RESID 41 (G): N 107.044 107.044 109.166 -2.122 RESID 41 (G): CA 48.005 48.005 47.389 0.616 RESID 41 (G): H 8.482 8.482 7.668 0.814 RESID 42 (I): HA 3.661 3.661 4.025 -0.364 RESID 42 (I): CA 65.217 65.217 61.674 3.543 RESID 43 (T): N 117.322 117.322 118.087 -0.765 RESID 43 (T): HA 3.625 3.625 3.921 -0.296 RESID 43 (T): C 175.995 175.995 176.302 -0.307 RESID 43 (T): CA 68.666 68.666 67.751 0.915 RESID 43 (T): H 8.011 8.011 7.490 0.521 RESID 44 (V): N 123.833 123.833 120.287 3.546 RESID 44 (V): HA 3.569 3.569 3.981 -0.412 RESID 44 (V): C 178.191 178.191 177.152 1.039 RESID 44 (V): CA 67.248 67.248 64.685 2.563 RESID 44 (V): CB 31.576 31.576 31.540 0.036 RESID 44 (V): H 8.278 8.278 7.527 0.751 RESID 45 (L): N 118.865 118.865 121.980 -3.115 RESID 45 (L): HA 4.048 4.048 4.061 -0.013 RESID 45 (L): C 180.075 180.075 178.569 1.506 RESID 45 (L): CA 58.717 58.717 58.404 0.313 RESID 45 (L): CB 41.974 41.974 41.895 0.079 RESID 45 (L): H 8.038 8.038 7.394 0.644 RESID 46 (L): N 120.099 120.099 117.559 2.540 RESID 46 (L): HA 3.982 3.982 4.056 -0.074 RESID 46 (L): C 178.433 178.433 178.587 -0.154 RESID 46 (L): CA 58.396 58.396 57.827 0.569 RESID 46 (L): CB 41.968 41.968 41.724 0.243 RESID 46 (L): H 8.887 8.887 8.458 0.429 RESID 47 (S): N 115.346 115.346 114.935 0.411 RESID 47 (S): HA 4.046 4.046 4.255 -0.209 RESID 47 (S): CA 63.653 63.653 61.384 2.269 RESID 47 (S): CB 63.274 63.274 63.141 0.133 RESID 47 (S): H 8.128 8.128 7.605 0.523 RESID 48 (L): HA 3.956 3.956 4.370 -0.414 RESID 48 (L): C 178.008 178.008 178.536 -0.528 RESID 48 (L): CA 58.397 58.397 58.144 0.253 RESID 48 (L): CB 41.888 41.888 42.049 -0.161 RESID 49 (T): N 115.799 115.799 114.408 1.391 RESID 49 (T): HA 3.725 3.725 4.071 -0.346 RESID 49 (T): C 175.952 175.952 176.894 -0.942 RESID 49 (T): CA 68.782 68.782 66.340 2.442 RESID 49 (T): H 8.267 8.267 7.747 0.520 RESID 50 (V): N 118.667 118.667 120.520 -1.853 RESID 50 (V): HA 3.511 3.511 3.741 -0.230 RESID 50 (V): C 177.285 177.285 177.871 -0.586 RESID 50 (V): CA 67.360 67.360 66.961 0.399 RESID 50 (V): CB 31.662 31.662 31.388 0.274 RESID 50 (V): H 8.178 8.178 7.588 0.590 RESID 51 (F): N 118.529 118.529 118.983 -0.454 RESID 51 (F): HA 4.150 4.150 4.190 -0.040 RESID 51 (F): C 177.051 177.051 177.561 -0.510 RESID 51 (F): CA 61.907 61.907 61.777 0.130 RESID 51 (F): H 8.255 8.255 7.884 0.371 RESID 52 (M): N 116.331 116.331 119.955 -3.624 RESID 52 (M): HA 4.128 4.128 3.760 0.368 RESID 52 (M): C 178.115 178.115 177.981 0.134 RESID 52 (M): CA 58.882 58.882 59.457 -0.575 RESID 52 (M): CB 31.930 31.930 32.546 -0.616 RESID 52 (M): H 8.408 8.408 8.662 -0.254 RESID 53 (L): N 119.984 119.984 119.633 0.351 RESID 53 (L): HA 3.975 3.975 3.973 0.002 RESID 53 (L): C 178.244 178.244 179.364 -1.120 RESID 53 (L): CA 58.144 58.144 58.228 -0.084 RESID 53 (L): CB 42.116 42.116 41.242 0.874 RESID 53 (L): H 8.099 8.099 7.668 0.431 RESID 54 (L): N 118.145 118.145 119.762 -1.617 RESID 54 (L): HA 3.978 3.978 3.962 0.016 RESID 54 (L): C 178.026 178.026 178.774 -0.748 RESID 54 (L): CA 58.259 58.259 58.898 -0.639 RESID 54 (L): CB 42.116 42.116 41.971 0.145 RESID 54 (L): H 8.040 8.040 7.370 0.670 RESID 55 (V): N 117.236 117.236 117.938 -0.702 RESID 55 (V): HA 3.422 3.422 3.617 -0.195 RESID 55 (V): C 177.370 177.370 177.924 -0.554 RESID 55 (V): CA 66.793 66.793 66.284 0.509 RESID 55 (V): CB 31.930 31.930 31.312 0.618 RESID 55 (V): H 8.061 8.061 7.464 0.597 RESID 56 (A): N 119.488 119.488 121.182 -1.694 RESID 56 (A): HA 3.953 3.953 4.075 -0.122 RESID 56 (A): C 178.769 178.769 178.181 0.588 RESID 56 (A): CA 54.712 54.712 54.377 0.335 RESID 56 (A): CB 18.659 18.659 18.549 0.110 RESID 56 (A): H 7.961 7.961 8.098 -0.137 RESID 57 (E): N 113.390 113.390 119.493 -6.103 RESID 57 (E): HA 4.263 4.263 4.108 0.155 RESID 57 (E): C 177.300 177.300 178.527 -1.227 RESID 57 (E): CA 57.203 57.203 58.872 -1.669 RESID 57 (E): CB 29.578 29.578 29.738 -0.160 RESID 57 (E): H 7.618 7.618 7.629 -0.011 RESID 58 (I): N 113.877 113.877 114.088 -0.211 RESID 58 (I): HA 4.176 4.176 3.982 0.195 RESID 58 (I): C 175.556 175.556 176.669 -1.113 RESID 58 (I): CA 61.911 61.911 62.701 -0.790 RESID 58 (I): CB 38.515 38.515 38.591 -0.076 RESID 58 (I): H 7.676 7.676 7.509 0.167 RESID 59 (M): N 120.029 120.029 120.973 -0.944 RESID 59 (M): HA 4.567 4.567 4.921 -0.354 RESID 59 (M): CA 54.317 54.317 51.348 2.969 RESID 59 (M): CB 33.005 33.005 33.112 -0.107 RESID 59 (M): H 7.640 7.640 7.529 0.111 RESID 60 (P): HA 4.465 4.465 4.572 -0.107 RESID 60 (P): C 176.874 176.874 177.260 -0.386 RESID 60 (P): CA 63.525 63.525 62.907 0.619 RESID 60 (P): CB 31.232 31.232 32.293 -1.061 RESID 61 (S): N 115.199 115.199 118.037 -2.838 RESID 61 (S): HA 4.476 4.476 4.723 -0.247 RESID 61 (S): C 174.979 174.979 175.083 -0.104 RESID 61 (S): CA 58.527 58.527 57.143 1.384 RESID 61 (S): CB 63.554 63.554 62.691 0.863 RESID 61 (S): H 8.313 8.313 8.445 -0.133 RESID 62 (T): N 114.342 114.342 117.034 -2.692 RESID 62 (T): HA 4.407 4.407 4.484 -0.077 RESID 62 (T): C 174.765 174.765 175.782 -1.017 RESID 62 (T): CA 61.995 61.995 62.476 -0.481 RESID 62 (T): H 8.023 8.023 8.127 -0.104 RESID 63 (S): N 116.548 116.548 116.683 -0.135 RESID 63 (S): HA 4.404 4.404 4.314 0.090 RESID 63 (S): C 174.351 174.351 174.385 -0.034 RESID 63 (S): CA 58.748 58.748 59.798 -1.050 RESID 63 (S): CB 63.992 63.992 63.431 0.561 RESID 63 (S): H 8.190 8.190 8.019 0.171 RESID 64 (D): N 121.604 121.604 121.980 -0.376 RESID 64 (D): HA 4.504 4.504 4.778 -0.274 RESID 64 (D): C 176.016 176.016 174.932 1.084 RESID 64 (D): CA 54.587 54.587 53.708 0.880 RESID 64 (D): CB 41.293 41.293 42.215 -0.922 RESID 64 (D): H 8.166 8.166 8.458 -0.292 RESID 65 (S): N 114.720 114.720 119.928 -5.208 RESID 65 (S): HA 4.429 4.429 4.501 -0.072 RESID 65 (S): C 174.398 174.398 173.922 0.476 RESID 65 (S): CA 58.612 58.612 59.001 -0.389 RESID 65 (S): CB 63.992 63.992 63.105 0.887 RESID 65 (S): H 8.022 8.022 8.738 -0.716 RESID 66 (S): N 117.939 117.939 119.019 -1.080 RESID 66 (S): HA 4.684 4.684 4.655 0.029 RESID 66 (S): CA 57.401 57.401 56.668 0.733 RESID 66 (S): CB 64.027 64.027 63.511 0.516 RESID 66 (S): H 8.149 8.149 7.940 0.209 RESID 67 (P): HA 4.373 4.373 4.727 -0.354 RESID 67 (P): C 177.094 177.094 176.319 0.775 RESID 67 (P): CA 63.920 63.920 63.117 0.803 RESID 67 (P): CB 31.275 31.275 32.643 -1.368 RESID 68 (S): N 115.315 115.315 119.653 -4.338 RESID 68 (S): HA 4.437 4.437 4.461 -0.024 RESID 68 (S): C 175.206 175.206 175.737 -0.531 RESID 68 (S): CA 58.830 58.830 60.002 -1.172 RESID 68 (S): CB 63.768 63.768 63.764 0.005 RESID 68 (S): H 8.083 8.083 8.687 -0.604 RESID 69 (I): N 122.021 122.021 121.778 0.243 RESID 69 (I): HA 3.947 3.947 4.039 -0.092 RESID 69 (I): C 177.493 177.493 176.919 0.574 RESID 69 (I): CA 64.525 64.525 63.069 1.456 RESID 69 (I): CB 37.602 37.602 38.044 -0.442 RESID 69 (I): H 8.452 8.452 8.333 0.119 RESID 70 (A): N 122.217 122.217 123.635 -1.418 RESID 70 (A): HA 3.964 3.964 4.103 -0.139 RESID 70 (A): C 179.564 179.564 179.310 0.254 RESID 70 (A): CA 55.603 55.603 55.165 0.438 RESID 70 (A): CB 18.255 18.255 17.827 0.428 RESID 70 (A): H 8.286 8.286 8.520 -0.234 RESID 71 (Q): N 116.578 116.578 118.117 -1.539 RESID 71 (Q): HA 3.954 3.954 4.118 -0.164 RESID 71 (Q): CA 59.229 59.229 58.817 0.412 RESID 71 (Q): CB 28.648 28.648 28.084 0.564 RESID 71 (Q): H 7.934 7.934 8.692 -0.758 RESID 72 (Y): N 120.219 120.219 120.482 -0.263 RESID 72 (Y): HA 4.191 4.191 4.234 -0.043 RESID 72 (Y): C 179.414 179.414 177.908 1.506 RESID 72 (Y): CA 61.653 61.653 60.954 0.699 RESID 72 (Y): CB 38.376 38.376 38.520 -0.144 RESID 72 (Y): H 8.240 8.240 7.590 0.650 RESID 73 (F): N 118.274 118.274 119.466 -1.192 RESID 73 (F): HA 4.168 4.168 4.124 0.044 RESID 73 (F): C 177.647 177.647 177.527 0.120 RESID 73 (F): CA 61.315 61.315 61.879 -0.564 RESID 73 (F): CB 38.365 38.365 39.188 -0.823 RESID 73 (F): H 8.366 8.366 8.742 -0.376 RESID 74 (A): N 121.474 121.474 120.651 0.823 RESID 74 (A): HA 3.861 3.861 4.087 -0.226 RESID 74 (A): C 179.197 179.197 179.299 -0.102 RESID 74 (A): CA 55.902 55.902 55.342 0.560 RESID 74 (A): CB 18.689 18.689 18.145 0.544 RESID 74 (A): H 8.576 8.576 8.597 -0.021 RESID 75 (S): N 111.824 111.824 113.475 -1.651 RESID 75 (S): HA 4.009 4.009 4.129 -0.120 RESID 75 (S): CA 63.448 63.448 61.118 2.329 RESID 75 (S): H 8.232 8.232 7.976 0.256 RESID 76 (T): N 115.733 115.733 118.744 -3.011 RESID 76 (T): HA 3.444 3.444 4.082 -0.638 RESID 76 (T): C 176.476 176.476 176.275 0.201 RESID 76 (T): CA 67.971 67.971 66.172 1.799 RESID 76 (T): H 8.184 8.184 8.025 0.159 RESID 77 (M): N 119.747 119.747 121.623 -1.876 RESID 77 (M): HA 4.054 4.054 4.147 -0.093 RESID 77 (M): CA 59.326 59.326 58.728 0.598 RESID 77 (M): CB 31.995 31.995 32.162 -0.167 RESID 77 (M): H 8.169 8.169 7.601 0.568 RESID 78 (I): N 119.328 119.328 120.160 -0.832 RESID 78 (I): HA 3.478 3.478 3.694 -0.216 RESID 78 (I): CA 65.845 65.845 65.380 0.465 RESID 78 (I): CB 37.387 37.387 37.717 -0.330 RESID 78 (I): H 8.203 8.203 7.527 0.676 RESID 79 (I): N 119.686 119.686 119.792 -0.106 RESID 79 (I): HA 3.686 3.686 3.819 -0.133 RESID 79 (I): C 178.115 178.115 177.716 0.399 RESID 79 (I): CA 66.007 66.007 64.355 1.652 RESID 79 (I): CB 37.386 37.386 38.158 -0.772 RESID 79 (I): H 8.162 8.162 7.344 0.818 RESID 80 (V): N 118.126 118.126 119.918 -1.792 RESID 80 (V): HA 3.675 3.675 3.800 -0.125 RESID 80 (V): CA 67.149 67.149 66.005 1.144 RESID 80 (V): CB 31.511 31.511 31.067 0.445 RESID 80 (V): H 8.425 8.425 8.395 0.030 RESID 81 (G): N 107.212 107.212 108.151 -0.939 RESID 81 (G): C 174.948 174.948 176.983 -2.035 RESID 81 (G): CA 48.004 48.004 47.178 0.826 RESID 81 (G): H 8.672 8.672 8.377 0.295 RESID 82 (L): N 120.130 120.130 121.567 -1.437 RESID 82 (L): HA 4.027 4.027 4.105 -0.078 RESID 82 (L): C 178.413 178.413 179.026 -0.613 RESID 82 (L): CA 58.221 58.221 57.459 0.762 RESID 82 (L): CB 42.275 42.275 40.882 1.393 RESID 82 (L): H 8.692 8.692 7.789 0.903 RESID 83 (S): N 115.749 115.749 114.654 1.095 RESID 83 (S): HA 4.034 4.034 4.221 -0.187 RESID 83 (S): CA 63.693 63.693 61.343 2.350 RESID 83 (S): H 8.132 8.132 7.586 0.546 RESID 84 (V): N 121.493 121.493 123.256 -1.763 RESID 84 (V): HA 3.558 3.558 3.945 -0.387 RESID 84 (V): CA 67.677 67.677 66.120 1.557 RESID 84 (V): H 8.689 8.689 8.024 0.665 RESID 85 (V): N 116.720 116.720 119.452 -2.732 RESID 85 (V): HA 3.441 3.441 3.709 -0.269 RESID 85 (V): C 177.476 177.476 177.720 -0.244 RESID 85 (V): CA 67.544 67.544 66.025 1.519 RESID 85 (V): CB 31.383 31.383 31.863 -0.480 RESID 85 (V): H 8.454 8.454 7.418 1.036 RESID 86 (V): N 118.694 118.694 118.348 0.346 RESID 86 (V): HA 3.358 3.358 3.634 -0.276 RESID 86 (V): C 177.915 177.915 177.291 0.624 RESID 86 (V): CA 67.618 67.618 67.122 0.496 RESID 86 (V): CB 31.823 31.823 31.762 0.061 RESID 86 (V): H 7.899 7.899 7.411 0.488 RESID 87 (T): N 115.939 115.939 114.682 1.257 RESID 87 (T): HA 3.614 3.614 3.921 -0.307 RESID 87 (T): C 175.144 175.144 176.656 -1.512 RESID 87 (T): CA 68.841 68.841 66.116 2.725 RESID 87 (T): H 7.771 7.771 7.985 -0.214 RESID 88 (V): N 119.727 119.727 122.187 -2.460 RESID 88 (V): HA 3.510 3.510 3.681 -0.171 RESID 88 (V): C 177.125 177.125 177.854 -0.729 RESID 88 (V): CA 67.571 67.571 66.336 1.235 RESID 88 (V): CB 31.587 31.587 31.675 -0.088 RESID 88 (V): H 8.106 8.106 7.677 0.429 RESID 89 (I): N 119.106 119.106 120.002 -0.896 RESID 89 (I): HA 3.971 3.971 3.722 0.249 RESID 89 (I): C 177.874 177.874 178.370 -0.496 RESID 89 (I): CA 64.454 64.454 63.914 0.540 RESID 89 (I): CB 37.881 37.881 36.320 1.561 RESID 89 (I): H 8.406 8.406 7.294 1.112 RESID 90 (V): N 118.919 118.919 119.651 -0.732 RESID 90 (V): HA 3.825 3.825 3.594 0.231 RESID 90 (V): CA 64.469 64.469 67.203 -2.734 RESID 90 (V): H 8.144 8.144 8.177 -0.033 RESID 91 (L): N 120.214 120.214 117.955 2.259 RESID 91 (L): HA 4.276 4.276 4.034 0.242 RESID 91 (L): CA 56.450 56.450 57.706 -1.256 RESID 91 (L): CB 42.156 42.156 41.905 0.251 RESID 91 (L): H 8.103 8.103 7.413 0.690 RESID 92 (Q): HA 4.218 4.218 4.063 0.155 RESID 92 (Q): C 175.901 175.901 177.562 -1.661 RESID 92 (Q): CA 57.581 57.581 58.449 -0.868 RESID 92 (Q): CB 29.610 29.610 29.044 0.566 RESID 93 (Y): N 119.718 119.718 118.553 1.165 RESID 93 (Y): HA 4.349 4.349 4.259 0.090 RESID 93 (Y): C 176.629 176.629 176.409 0.220 RESID 93 (Y): CA 59.972 59.972 60.866 -0.894 RESID 93 (Y): CB 39.004 39.004 38.920 0.084 RESID 93 (Y): H 8.100 8.100 7.755 0.345 RESID 94 (H): N 122.371 122.371 117.385 4.986 RESID 94 (H): HA 4.572 4.572 4.502 0.070 RESID 94 (H): CA 56.222 56.222 57.585 -1.363 RESID 94 (H): CB 29.778 29.778 28.867 0.911 RESID 94 (H): H 8.060 8.060 8.185 -0.125 RESID 95 (H): N 121.349 121.349 124.442 -3.093 RESID 95 (H): HA 4.550 4.550 4.502 0.048 RESID 95 (H): CA 56.096 56.096 56.244 -0.148 RESID 95 (H): CB 29.769 29.769 30.826 -1.057 RESID 95 (H): H 8.232 8.232 8.595 -0.363 RESID 96 (H): HA 4.558 4.558 4.629 -0.071 RESID 96 (H): C 173.576 173.576 173.430 0.146 RESID 96 (H): CA 55.461 55.461 55.223 0.238 RESID 96 (H): CB 29.778 29.778 31.451 -1.673 RESID 97 (D): N 123.696 123.696 120.558 3.138 RESID 97 (D): HA 4.826 4.826 4.811 0.015 RESID 97 (D): CA 52.867 52.867 52.795 0.072 RESID 97 (D): CB 41.132 41.132 41.640 -0.508 RESID 97 (D): H 8.285 8.285 8.457 -0.172 RESID 98 (P): HA 4.370 4.370 4.489 -0.119 RESID 98 (P): C 176.796 176.796 176.776 0.020 RESID 98 (P): CA 64.012 64.012 62.899 1.113 RESID 98 (P): CB 31.823 31.823 32.119 -0.296 RESID 99 (D): N 119.137 119.137 119.684 -0.547 RESID 99 (D): HA 4.601 4.601 4.508 0.093 RESID 99 (D): C 176.763 176.763 175.542 1.221 RESID 99 (D): CA 54.341 54.341 54.175 0.166 RESID 99 (D): CB 41.050 41.050 40.855 0.195 RESID 99 (D): H 8.259 8.259 8.519 -0.260 RESID 100 (G): N 108.744 108.744 110.143 -1.399 RESID 100 (G): C 175.056 175.056 173.305 1.751 RESID 100 (G): CA 45.867 45.867 45.548 0.319 RESID 100 (G): H 8.155 8.155 8.209 -0.054 RESID 101 (G): N 108.800 108.800 109.305 -0.505 RESID 101 (G): C 174.526 174.526 173.061 1.465 RESID 101 (G): CA 45.784 45.784 44.866 0.918 RESID 101 (G): H 8.317 8.317 8.523 -0.206 RESID 102 (E): N 120.334 120.334 121.520 -1.186 RESID 102 (E): HA 4.295 4.295 4.586 -0.291 RESID 102 (E): C 177.160 177.160 176.618 0.542 RESID 102 (E): CA 56.936 56.936 55.157 1.779 RESID 102 (E): CB 30.003 30.003 31.636 -1.633 RESID 102 (E): H 8.355 8.355 8.547 -0.192 RESID 103 (G): N 109.395 109.395 112.501 -3.106 RESID 103 (G): C 174.905 174.905 174.289 0.616 RESID 103 (G): CA 45.673 45.673 45.377 0.296 RESID 103 (G): H 8.446 8.446 8.555 -0.109 RESID 104 (G): N 108.542 108.542 109.644 -1.102 RESID 104 (G): C 174.905 174.905 173.964 0.941 RESID 104 (G): CA 45.641 45.641 44.292 1.349 RESID 104 (G): H 8.235 8.235 8.192 0.043 RESID 105 (G): N 108.542 108.542 108.850 -0.308 RESID 105 (G): C 174.526 174.526 174.085 0.441 RESID 105 (G): CA 45.653 45.653 44.747 0.906 RESID 105 (G): H 8.235 8.235 8.335 -0.100 RESID 106 (E): N 120.310 120.310 123.467 -3.157 RESID 106 (E): HA 4.251 4.251 4.507 -0.256 RESID 106 (E): C 177.363 177.363 177.009 0.354 RESID 106 (E): CA 57.441 57.441 55.363 2.078 RESID 106 (E): CB 29.610 29.610 31.774 -2.164 RESID 106 (E): H 8.380 8.380 8.529 -0.149 RESID 107 (G): N 108.339 108.339 113.266 -4.927 RESID 107 (G): C 175.755 175.755 175.967 -0.212 RESID 107 (G): CA 46.427 46.427 46.819 -0.392 RESID 107 (G): H 8.317 8.317 9.051 -0.734 RESID 108 (I): N 120.595 120.595 115.222 5.373 RESID 108 (I): HA 3.949 3.949 3.905 0.044 RESID 108 (I): C 176.816 176.816 176.099 0.717 RESID 108 (I): CA 65.522 65.522 63.622 1.900 RESID 108 (I): CB 37.484 37.484 37.887 -0.403 RESID 108 (I): H 8.099 8.099 7.786 0.313 RESID 109 (D): N 121.592 121.592 120.715 0.877 RESID 109 (D): HA 4.317 4.317 4.374 -0.057 RESID 109 (D): C 176.972 176.972 178.612 -1.640 RESID 109 (D): CA 57.157 57.157 57.107 0.050 RESID 109 (D): CB 39.868 39.868 40.140 -0.272 RESID 109 (D): H 8.234 8.234 8.289 -0.055 RESID 110 (R): N 118.062 118.062 119.647 -1.585 RESID 110 (R): HA 4.014 4.014 4.127 -0.113 RESID 110 (R): C 176.625 176.625 178.834 -2.209 RESID 110 (R): CA 59.739 59.739 58.778 0.961 RESID 110 (R): CB 30.115 30.115 30.253 -0.138 RESID 110 (R): H 7.788 7.788 7.736 0.052 RESID 111 (L): N 120.157 120.157 120.686 -0.529 RESID 111 (L): HA 3.941 3.941 4.179 -0.238 RESID 111 (L): CA 58.442 58.442 57.191 1.251 RESID 111 (L): CB 41.974 41.974 41.254 0.720 RESID 111 (L): H 7.966 7.966 7.572 0.394 RESID 112 (C): N 116.886 116.886 118.254 -1.368 RESID 112 (C): HA 4.047 4.047 3.914 0.133 RESID 112 (C): C 177.817 177.817 177.148 0.669 RESID 112 (C): CA 64.614 64.614 64.128 0.486 RESID 112 (C): CB 27.053 27.053 27.582 -0.529 RESID 112 (C): H 8.405 8.405 7.587 0.818 RESID 113 (L): N 119.564 119.564 119.546 0.018 RESID 113 (L): HA 4.059 4.059 3.759 0.300 RESID 113 (L): C 179.889 179.889 178.834 1.055 RESID 113 (L): CA 58.510 58.510 57.694 0.816 RESID 113 (L): CB 41.909 41.909 41.594 0.315 RESID 113 (L): H 8.165 8.165 7.975 0.190 RESID 114 (M): N 120.780 120.780 119.139 1.641 RESID 114 (M): HA 4.058 4.058 4.059 -0.001 RESID 114 (M): C 178.998 178.998 178.125 0.873 RESID 114 (M): CA 59.512 59.512 58.363 1.149 RESID 114 (M): CB 31.952 31.952 31.949 0.003 RESID 114 (M): H 8.487 8.487 7.435 1.052 RESID 115 (A): N 121.292 121.292 120.832 0.460 RESID 115 (A): HA 3.991 3.991 4.058 -0.067 RESID 115 (A): C 177.967 177.967 179.638 -1.671 RESID 115 (A): CA 55.595 55.595 54.835 0.760 RESID 115 (A): CB 18.239 18.239 17.903 0.336 RESID 115 (A): H 8.650 8.650 7.696 0.954 RESID 116 (F): N 116.448 116.448 118.992 -2.544 RESID 116 (F): HA 4.160 4.160 4.000 0.160 RESID 116 (F): C 178.156 178.156 176.911 1.245 RESID 116 (F): CA 61.427 61.427 60.575 0.852 RESID 116 (F): CB 38.386 38.386 39.315 -0.929 RESID 116 (F): H 8.643 8.643 7.576 1.067 RESID 117 (S): N 117.735 117.735 116.117 1.618 RESID 117 (S): HA 4.106 4.106 4.050 0.056 RESID 117 (S): C 176.592 176.592 176.622 -0.030 RESID 117 (S): CA 63.216 63.216 61.684 1.532 RESID 117 (S): H 7.820 7.820 8.070 -0.250 RESID 118 (V): N 123.351 123.351 121.488 1.863 RESID 118 (V): HA 3.589 3.589 3.731 -0.142 RESID 118 (V): C 178.998 178.998 177.158 1.840 RESID 118 (V): CA 67.572 67.572 65.266 2.306 RESID 118 (V): CB 31.791 31.791 31.037 0.754 RESID 118 (V): H 8.564 8.564 7.495 1.069 RESID 119 (F): N 121.439 121.439 118.874 2.565 RESID 119 (F): HA 4.031 4.031 4.075 -0.044 RESID 119 (F): CA 61.672 61.672 61.974 -0.302 RESID 119 (F): CB 38.397 38.397 38.063 0.334 RESID 119 (F): H 8.683 8.683 7.956 0.727 RESID 120 (T): HA 3.727 3.727 3.890 -0.163 RESID 120 (T): C 176.743 176.743 176.506 0.237 RESID 120 (T): CA 68.301 68.301 65.742 2.559 RESID 121 (I): N 118.724 118.724 122.057 -3.333 RESID 121 (I): HA 3.587 3.587 3.783 -0.196 RESID 121 (I): C 176.625 176.625 177.864 -1.239 RESID 121 (I): CA 65.501 65.501 63.634 1.867 RESID 121 (I): CB 37.452 37.452 36.852 0.600 RESID 121 (I): H 8.021 8.021 7.269 0.752 RESID 122 (I): N 119.435 119.435 119.309 0.126 RESID 122 (I): HA 3.620 3.620 3.732 -0.112 RESID 122 (I): C 177.540 177.540 178.130 -0.590 RESID 122 (I): CA 65.522 65.522 63.198 2.324 RESID 122 (I): CB 37.441 37.441 36.027 1.414 RESID 122 (I): H 7.894 7.894 8.575 -0.681 RESID 123 (C): N 116.809 116.809 119.761 -2.952 RESID 123 (C): HA 3.885 3.885 3.529 0.356 RESID 123 (C): C 177.425 177.425 176.044 1.381 RESID 123 (C): CA 64.121 64.121 63.641 0.480 RESID 123 (C): CB 26.940 26.940 27.348 -0.408 RESID 123 (C): H 8.206 8.206 7.620 0.586 RESID 124 (T): N 115.712 115.712 115.157 0.555 RESID 124 (T): HA 3.710 3.710 3.859 -0.149 RESID 124 (T): CA 68.236 68.236 66.219 2.017 RESID 124 (T): H 7.901 7.901 7.454 0.447 RESID 125 (I): N 118.755 118.755 119.045 -0.290 RESID 125 (I): HA 3.717 3.717 3.956 -0.239 RESID 125 (I): CA 65.759 65.759 63.444 2.315 RESID 125 (I): CB 37.623 37.623 37.673 -0.050 RESID 125 (I): H 7.939 7.939 7.329 0.610 RESID 126 (G): N 105.948 105.948 109.148 -3.200 RESID 126 (G): C 175.794 175.794 175.918 -0.124 RESID 126 (G): CA 46.427 46.427 47.090 -0.663 RESID 126 (G): H 8.383 8.383 7.721 0.662 RESID 127 (I): N 120.859 120.859 117.353 3.506 RESID 127 (I): HA 3.959 3.959 4.086 -0.127 RESID 127 (I): C 177.090 177.090 177.170 -0.080 RESID 127 (I): CA 63.120 63.120 63.147 -0.027 RESID 127 (I): CB 37.742 37.742 37.979 -0.237 RESID 127 (I): H 8.095 8.095 7.370 0.725 RESID 128 (L): N 122.601 122.601 121.685 0.916 RESID 128 (L): HA 4.118 4.118 3.992 0.126 RESID 128 (L): C 178.269 178.269 179.114 -0.845 RESID 128 (L): CA 57.521 57.521 58.030 -0.509 RESID 128 (L): CB 42.130 42.130 41.971 0.159 RESID 128 (L): H 8.373 8.373 7.367 1.006 RESID 129 (M): N 116.856 116.856 114.983 1.873 RESID 129 (M): HA 4.117 4.117 4.308 -0.191 RESID 129 (M): C 176.393 176.393 178.077 -1.684 RESID 129 (M): CA 57.183 57.183 56.718 0.466 RESID 129 (M): H 7.992 7.992 7.725 0.267 RESID 130 (S): N 112.314 112.314 115.378 -3.064 RESID 130 (S): HA 4.407 4.407 4.344 0.063 RESID 130 (S): C 173.598 173.598 174.895 -1.297 RESID 130 (S): CA 59.453 59.453 60.227 -0.774 RESID 130 (S): CB 63.992 63.992 64.016 -0.024 RESID 130 (S): H 7.511 7.511 7.628 -0.117 RESID 131 (A): N 124.666 124.666 122.271 2.395 RESID 131 (A): HA 4.471 4.471 4.624 -0.153 RESID 131 (A): CA 51.231 51.231 50.728 0.502 RESID 131 (A): CB 18.419 18.419 19.491 -1.072 RESID 131 (A): H 7.704 7.704 7.481 0.223 RESID 132 (P): HA 4.401 4.401 4.565 -0.164 RESID 132 (P): C 176.530 176.530 176.103 0.427 RESID 132 (P): CA 64.164 64.164 62.071 2.093 RESID 132 (P): CB 31.192 31.192 32.663 -1.471 RESID 133 (N): N 114.774 114.774 119.379 -4.605 RESID 133 (N): HA 4.534 4.534 4.696 -0.162 RESID 133 (N): C 175.456 175.456 174.209 1.247 RESID 133 (N): CA 54.058 54.058 53.907 0.151 RESID 133 (N): CB 38.435 38.435 38.214 0.221 RESID 133 (N): H 8.180 8.180 8.696 -0.516 RESID 134 (F): N 118.679 118.679 124.407 -5.728 RESID 134 (F): HA 4.538 4.538 4.541 -0.003 RESID 134 (F): C 175.080 175.080 173.786 1.294 RESID 134 (F): CA 58.653 58.653 58.015 0.638 RESID 134 (F): CB 39.594 39.594 40.397 -0.803 RESID 134 (F): H 7.953 7.953 8.294 -0.341 RESID 135 (V): N 115.300 115.300 118.500 -3.200 RESID 135 (V): HA 4.063 4.063 4.494 -0.431 RESID 135 (V): C 174.837 174.837 174.886 -0.049 RESID 135 (V): CA 62.330 62.330 61.387 0.943 RESID 135 (V): CB 32.947 32.947 33.837 -0.890 RESID 135 (V): H 7.556 7.556 7.706 -0.150 RESID 136 (E): N 121.084 121.084 125.144 -4.060 RESID 136 (E): HA 4.281 4.281 4.442 -0.161 RESID 136 (E): C 174.971 174.971 175.897 -0.926 RESID 136 (E): CA 56.302 56.302 56.139 0.163 RESID 136 (E): CB 29.836 29.836 29.534 0.302 RESID 136 (E): H 7.851 7.851 8.700 -0.849 N HA C CA CB H RESID 6 (E): -1.066 -0.117 -0.448 -0.304 0.641 -0.570 RESID 7 (L): -0.969 -0.158 -0.906 -0.780 0.007 0.236 RESID 8 (Y): -0.459 0.006 -0.335 -0.970 0.400 -0.076 RESID 9 (Y): -0.981 -0.060 0.137 -0.178 -0.434 -0.408 RESID 10 (G): -1.625 ----- -0.833 0.181 ----- 0.250 RESID 11 (L): -1.047 0.241 -0.796 0.193 0.174 -0.105 RESID 12 (N): -1.180 -0.012 -1.605 0.116 1.057 0.225 RESID 13 (L): -2.346 0.105 -0.335 -0.335 -0.214 -0.093 RESID 14 (L): 0.875 0.243 ----- -1.342 0.440 0.437 RESID 15 (I): 2.899 -0.256 ----- -1.233 2.278 0.252 RESID 16 (P): ----- -0.263 -1.546 0.842 -0.127 ----- RESID 17 (C): -4.389 -0.054 0.460 0.666 0.776 -0.276 RESID 18 (V): 1.933 -0.215 ----- 1.091 0.049 0.472 RESID 19 (L): -0.602 -0.040 -0.427 0.139 0.376 0.614 RESID 20 (I): -1.580 0.138 -1.189 -0.648 0.025 -0.063 RESID 21 (S): 0.213 -0.014 -0.547 1.674 ----- 0.053 RESID 22 (A): -2.458 -0.145 ----- 0.916 0.078 0.371 RESID 23 (L): ----- -0.075 ----- 1.068 ----- ----- RESID 24 (A): -2.248 -0.015 -1.016 0.395 0.058 0.314 RESID 25 (L): -3.987 -0.200 -0.124 0.066 -0.140 0.208 RESID 26 (L): -5.285 0.090 -0.796 0.364 0.100 0.471 RESID 27 (V): -3.323 -0.100 ----- 0.392 -0.205 0.402 RESID 28 (F): -3.308 0.150 -1.495 -1.119 -0.253 0.151 RESID 29 (L): -0.995 0.168 0.456 -1.309 -0.598 -0.127 RESID 30 (L): 1.270 -0.310 ----- 2.246 -0.571 0.262 RESID 31 (P): ----- 0.009 -0.256 0.412 -0.231 ----- RESID 32 (A): -3.171 -0.026 0.064 0.004 0.126 -0.039 RESID 33 (D): 1.250 0.168 0.731 -1.147 1.174 -0.462 RESID 34 (S): 2.125 -0.166 0.091 1.250 -0.981 0.148 RESID 35 (G): 0.376 ----- -0.234 1.236 ----- 0.560 RESID 36 (E): 0.077 0.193 ----- -0.541 0.086 0.140 RESID 37 (K): 3.769 0.066 ----- -0.845 0.069 0.097 RESID 38 (I): -1.334 -0.070 ----- 1.208 0.083 0.430 RESID 39 (S): -0.155 -0.059 -0.696 1.697 ----- 0.780 RESID 40 (L): 1.323 -0.287 -0.693 2.265 1.278 0.540 RESID 41 (G): -2.122 ----- ----- 0.616 ----- 0.814 RESID 42 (I): ----- -0.364 ----- 3.543 ----- ----- RESID 43 (T): -0.765 -0.296 -0.307 0.915 ----- 0.521 RESID 44 (V): 3.546 -0.412 1.039 2.563 0.036 0.751 RESID 45 (L): -3.115 -0.013 1.506 0.313 0.079 0.644 RESID 46 (L): 2.540 -0.074 -0.154 0.569 0.243 0.429 RESID 47 (S): 0.411 -0.209 ----- 2.269 0.133 0.523 RESID 48 (L): ----- -0.414 -0.528 0.253 -0.161 ----- RESID 49 (T): 1.391 -0.346 -0.942 2.442 ----- 0.520 RESID 50 (V): -1.853 -0.230 -0.586 0.399 0.274 0.590 RESID 51 (F): -0.454 -0.040 -0.510 0.130 ----- 0.371 RESID 52 (M): -3.624 0.368 0.134 -0.575 -0.616 -0.254 RESID 53 (L): 0.351 0.002 -1.120 -0.084 0.874 0.431 RESID 54 (L): -1.617 0.016 -0.748 -0.639 0.145 0.670 RESID 55 (V): -0.702 -0.195 -0.554 0.509 0.618 0.597 RESID 56 (A): -1.694 -0.122 0.588 0.335 0.110 -0.137 RESID 57 (E): -6.103 0.155 -1.227 -1.669 -0.160 -0.011 RESID 58 (I): -0.211 0.195 -1.113 -0.790 -0.076 0.167 RESID 59 (M): -0.944 -0.354 ----- 2.969 -0.107 0.111 RESID 60 (P): ----- -0.107 -0.386 0.619 -1.061 ----- RESID 61 (S): -2.838 -0.247 -0.104 1.384 0.863 -0.133 RESID 62 (T): -2.692 -0.077 -1.017 -0.481 ----- -0.104 RESID 63 (S): -0.135 0.090 -0.034 -1.050 0.561 0.171 RESID 64 (D): -0.376 -0.274 1.084 0.880 -0.922 -0.292 RESID 65 (S): -5.208 -0.072 0.476 -0.389 0.887 -0.716 RESID 66 (S): -1.080 0.029 ----- 0.733 0.516 0.209 RESID 67 (P): ----- -0.354 0.775 0.803 -1.368 ----- RESID 68 (S): -4.338 -0.024 -0.531 -1.172 0.005 -0.604 RESID 69 (I): 0.243 -0.092 0.574 1.456 -0.442 0.119 RESID 70 (A): -1.418 -0.139 0.254 0.438 0.428 -0.234 RESID 71 (Q): -1.539 -0.164 ----- 0.412 0.564 -0.758 RESID 72 (Y): -0.263 -0.043 1.506 0.699 -0.144 0.650 RESID 73 (F): -1.192 0.044 0.120 -0.564 -0.823 -0.376 RESID 74 (A): 0.823 -0.226 -0.102 0.560 0.544 -0.021 RESID 75 (S): -1.651 -0.120 ----- 2.329 ----- 0.256 RESID 76 (T): -3.011 -0.638 0.201 1.799 ----- 0.159 RESID 77 (M): -1.876 -0.093 ----- 0.598 -0.167 0.568 RESID 78 (I): -0.832 -0.216 ----- 0.465 -0.330 0.676 RESID 79 (I): -0.106 -0.133 0.399 1.652 -0.772 0.818 RESID 80 (V): -1.792 -0.125 ----- 1.144 0.445 0.030 RESID 81 (G): -0.939 ----- -2.035 0.826 ----- 0.295 RESID 82 (L): -1.437 -0.078 -0.613 0.762 1.393 0.903 RESID 83 (S): 1.095 -0.187 ----- 2.350 ----- 0.546 RESID 84 (V): -1.763 -0.387 ----- 1.557 ----- 0.665 RESID 85 (V): -2.732 -0.269 -0.244 1.519 -0.480 1.036 RESID 86 (V): 0.346 -0.276 0.624 0.496 0.061 0.488 RESID 87 (T): 1.257 -0.307 -1.512 2.725 ----- -0.214 RESID 88 (V): -2.460 -0.171 -0.729 1.235 -0.088 0.429 RESID 89 (I): -0.896 0.249 -0.496 0.540 1.561 1.112 RESID 90 (V): -0.732 0.231 ----- -2.734 ----- -0.033 RESID 91 (L): 2.259 0.242 ----- -1.256 0.251 0.690 RESID 92 (Q): ----- 0.155 -1.661 -0.868 0.566 ----- RESID 93 (Y): 1.165 0.090 0.220 -0.894 0.084 0.345 RESID 94 (H): 4.986 0.070 ----- -1.363 0.911 -0.125 RESID 95 (H): -3.093 0.048 ----- -0.148 -1.057 -0.363 RESID 96 (H): ----- -0.071 0.146 0.238 -1.673 ----- RESID 97 (D): 3.138 0.015 ----- 0.072 -0.508 -0.172 RESID 98 (P): ----- -0.119 0.020 1.113 -0.296 ----- RESID 99 (D): -0.547 0.093 1.221 0.166 0.195 -0.260 RESID 100 (G): -1.399 ----- 1.751 0.319 ----- -0.054 RESID 101 (G): -0.505 ----- 1.465 0.918 ----- -0.206 RESID 102 (E): -1.186 -0.291 0.542 1.779 -1.633 -0.192 RESID 103 (G): -3.106 ----- 0.616 0.296 ----- -0.109 RESID 104 (G): -1.102 ----- 0.941 1.349 ----- 0.043 RESID 105 (G): -0.308 ----- 0.441 0.906 ----- -0.100 RESID 106 (E): -3.157 -0.256 0.354 2.078 -2.164 -0.149 RESID 107 (G): -4.927 ----- -0.212 -0.392 ----- -0.734 RESID 108 (I): 5.373 0.044 0.717 1.900 -0.403 0.313 RESID 109 (D): 0.877 -0.057 -1.640 0.050 -0.272 -0.055 RESID 110 (R): -1.585 -0.113 -2.209 0.961 -0.138 0.052 RESID 111 (L): -0.529 -0.238 ----- 1.251 0.720 0.394 RESID 112 (C): -1.368 0.133 0.669 0.486 -0.529 0.818 RESID 113 (L): 0.018 0.300 1.055 0.816 0.315 0.190 RESID 114 (M): 1.641 -0.001 0.873 1.149 0.003 1.052 RESID 115 (A): 0.460 -0.067 -1.671 0.760 0.336 0.954 RESID 116 (F): -2.544 0.160 1.245 0.852 -0.929 1.067 RESID 117 (S): 1.618 0.056 -0.030 1.532 ----- -0.250 RESID 118 (V): 1.863 -0.142 1.840 2.306 0.754 1.069 RESID 119 (F): 2.565 -0.044 ----- -0.302 0.334 0.727 RESID 120 (T): ----- -0.163 0.237 2.559 ----- ----- RESID 121 (I): -3.333 -0.196 -1.239 1.867 0.600 0.752 RESID 122 (I): 0.126 -0.112 -0.590 2.324 1.414 -0.681 RESID 123 (C): -2.952 0.356 1.381 0.480 -0.408 0.586 RESID 124 (T): 0.555 -0.149 ----- 2.017 ----- 0.447 RESID 125 (I): -0.290 -0.239 ----- 2.315 -0.050 0.610 RESID 126 (G): -3.200 ----- -0.124 -0.663 ----- 0.662 RESID 127 (I): 3.506 -0.127 -0.080 -0.027 -0.237 0.725 RESID 128 (L): 0.916 0.126 -0.845 -0.509 0.159 1.006 RESID 129 (M): 1.873 -0.191 -1.684 0.466 ----- 0.267 RESID 130 (S): -3.064 0.063 -1.297 -0.774 -0.024 -0.117 RESID 131 (A): 2.395 -0.153 ----- 0.502 -1.072 0.223 RESID 132 (P): ----- -0.164 0.427 2.093 -1.471 ----- RESID 133 (N): -4.605 -0.162 1.247 0.151 0.221 -0.516 RESID 134 (F): -5.728 -0.003 1.294 0.638 -0.803 -0.341 RESID 135 (V): -3.200 -0.431 -0.049 0.943 -0.890 -0.150 RESID 136 (E): -4.060 -0.161 -0.926 0.163 0.302 -0.849 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 120 Average Difference: 0.847 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 132 Average Difference: 0.068 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 100 Average Difference: 0.141 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 132 Average Difference: -0.562 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.708 ppm Count: 103 Average Difference: -0.014 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 120 Average Difference: -0.204 +/- 0.454 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 122.176 -3.145 RESID 5 (E): HA 4.023 4.023 4.197 -0.174 RESID 5 (E): C 178.676 178.676 179.014 -0.338 RESID 5 (E): CA 59.308 59.308 59.029 0.279 RESID 5 (E): CB 29.905 29.905 29.042 0.863 RESID 5 (E): H 7.978 7.978 8.946 -0.968 RESID 6 (E): N 118.528 118.528 119.768 -1.240 RESID 6 (E): HA 4.033 4.033 4.280 -0.247 RESID 6 (E): C 178.335 178.335 179.183 -0.848 RESID 6 (E): CA 59.526 59.526 58.767 0.759 RESID 6 (E): CB 29.739 29.739 29.505 0.234 RESID 6 (E): H 8.159 8.159 8.555 -0.396 RESID 7 (L): N 119.046 119.046 121.220 -2.174 RESID 7 (L): HA 4.019 4.019 3.978 0.041 RESID 7 (L): C 178.172 178.172 178.277 -0.105 RESID 7 (L): CA 58.024 58.024 58.031 -0.007 RESID 7 (L): CB 41.907 41.907 41.657 0.250 RESID 7 (L): H 7.859 7.859 8.011 -0.152 RESID 8 (Y): N 117.575 117.575 117.174 0.401 RESID 8 (Y): HA 4.097 4.097 4.142 -0.045 RESID 8 (Y): C 177.996 177.996 177.967 0.029 RESID 8 (Y): CA 60.965 60.965 62.615 -1.650 RESID 8 (Y): CB 38.223 38.223 38.109 0.114 RESID 8 (Y): H 7.983 7.983 8.124 -0.141 RESID 9 (Y): N 119.102 119.102 120.348 -1.246 RESID 9 (Y): HA 4.131 4.131 4.062 0.069 RESID 9 (Y): C 178.111 178.111 178.139 -0.028 RESID 9 (Y): CA 61.429 61.429 61.731 -0.302 RESID 9 (Y): CB 38.322 38.322 38.451 -0.129 RESID 9 (Y): H 8.262 8.262 8.650 -0.388 RESID 10 (G): N 105.758 105.758 106.541 -0.783 RESID 10 (G): C 175.281 175.281 175.782 -0.501 RESID 10 (G): CA 47.308 47.308 46.917 0.391 RESID 10 (G): H 8.395 8.395 8.338 0.057 RESID 11 (L): N 121.046 121.046 122.675 -1.629 RESID 11 (L): HA 4.029 4.029 3.814 0.215 RESID 11 (L): C 177.943 177.943 178.488 -0.545 RESID 11 (L): CA 58.259 58.259 57.888 0.371 RESID 11 (L): CB 41.896 41.896 41.906 -0.010 RESID 11 (L): H 8.496 8.496 7.738 0.758 RESID 12 (N): N 115.257 115.257 116.060 -0.803 RESID 12 (N): HA 4.351 4.351 4.440 -0.089 RESID 12 (N): C 175.617 175.617 176.995 -1.378 RESID 12 (N): CA 56.044 56.044 55.804 0.240 RESID 12 (N): CB 39.643 39.643 38.420 1.223 RESID 12 (N): H 7.867 7.867 7.903 -0.036 RESID 13 (L): N 115.485 115.485 117.948 -2.463 RESID 13 (L): HA 4.381 4.381 4.255 0.126 RESID 13 (L): C 177.603 177.603 178.098 -0.495 RESID 13 (L): CA 56.297 56.297 56.362 -0.065 RESID 13 (L): CB 42.221 42.221 42.429 -0.208 RESID 13 (L): H 7.405 7.405 7.365 0.040 RESID 14 (L): N 121.588 121.588 120.654 0.934 RESID 14 (L): HA 4.229 4.229 4.074 0.155 RESID 14 (L): CA 56.314 56.314 57.759 -1.445 RESID 14 (L): CB 42.156 42.156 41.894 0.262 RESID 14 (L): H 8.152 8.152 7.782 0.370 RESID 15 (I): N 124.062 124.062 121.190 2.872 RESID 15 (I): HA 3.505 3.505 3.815 -0.310 RESID 15 (I): CA 65.938 65.938 67.109 -1.171 RESID 15 (I): CB 37.441 37.441 35.137 2.304 RESID 15 (I): H 8.053 8.053 7.853 0.200 RESID 16 (P): HA 4.110 4.110 4.337 -0.227 RESID 16 (P): C 177.481 177.481 178.925 -1.444 RESID 16 (P): CA 66.636 66.636 65.826 0.810 RESID 16 (P): CB 31.007 31.007 31.133 -0.126 RESID 17 (C): N 113.246 113.246 117.740 -4.494 RESID 17 (C): HA 3.931 3.931 4.069 -0.138 RESID 17 (C): C 177.471 177.471 177.062 0.409 RESID 17 (C): CA 64.467 64.467 63.880 0.587 RESID 17 (C): CB 26.898 26.898 27.770 -0.872 RESID 17 (C): H 7.212 7.212 7.653 -0.441 RESID 18 (V): N 121.584 121.584 119.149 2.435 RESID 18 (V): HA 3.549 3.549 3.804 -0.255 RESID 18 (V): CA 66.975 66.975 65.723 1.252 RESID 18 (V): CB 31.769 31.769 31.793 -0.024 RESID 18 (V): H 8.430 8.430 8.007 0.423 RESID 19 (L): N 121.697 121.697 122.152 -0.455 RESID 19 (L): HA 3.958 3.958 4.020 -0.062 RESID 19 (L): C 178.109 178.109 178.669 -0.560 RESID 19 (L): CA 58.271 58.271 58.096 0.174 RESID 19 (L): CB 41.971 41.971 41.734 0.237 RESID 19 (L): H 8.236 8.236 7.590 0.646 RESID 20 (I): N 116.592 116.592 117.541 -0.949 RESID 20 (I): HA 3.617 3.617 3.606 0.011 RESID 20 (I): C 176.990 176.990 177.833 -0.843 RESID 20 (I): CA 65.162 65.162 65.409 -0.247 RESID 20 (I): CB 37.441 37.441 37.275 0.166 RESID 20 (I): H 8.316 8.316 8.433 -0.117 RESID 21 (S): N 115.835 115.835 116.518 -0.683 RESID 21 (S): HA 4.054 4.054 4.001 0.053 RESID 21 (S): C 176.114 176.114 176.567 -0.453 RESID 21 (S): CA 63.600 63.600 62.023 1.577 RESID 21 (S): H 7.764 7.764 7.811 -0.047 RESID 22 (A): N 122.587 122.587 125.126 -2.539 RESID 22 (A): HA 3.957 3.957 4.050 -0.093 RESID 22 (A): CA 56.071 56.071 55.020 1.051 RESID 22 (A): CB 18.245 18.245 18.148 0.097 RESID 22 (A): H 8.242 8.242 7.795 0.447 RESID 23 (L): HA 3.934 3.934 3.943 -0.009 RESID 23 (L): CA 58.245 58.245 57.825 0.420 RESID 24 (A): N 119.601 119.601 121.313 -1.712 RESID 24 (A): HA 3.945 3.945 4.065 -0.120 RESID 24 (A): C 178.759 178.759 179.670 -0.911 RESID 24 (A): CA 55.452 55.452 55.061 0.391 RESID 24 (A): CB 18.309 18.309 18.261 0.048 RESID 24 (A): H 8.324 8.324 8.301 0.023 RESID 25 (L): N 116.470 116.470 119.208 -2.738 RESID 25 (L): HA 3.955 3.955 3.984 -0.029 RESID 25 (L): C 178.370 178.370 178.442 -0.072 RESID 25 (L): CA 58.173 58.173 57.994 0.179 RESID 25 (L): CB 41.952 41.952 41.946 0.006 RESID 25 (L): H 8.063 8.063 8.206 -0.143 RESID 26 (L): N 112.846 112.846 118.398 -5.552 RESID 26 (L): HA 4.048 4.048 4.016 0.032 RESID 26 (L): C 178.264 178.264 178.873 -0.609 RESID 26 (L): CA 58.232 58.232 57.866 0.366 RESID 26 (L): CB 42.116 42.116 41.852 0.264 RESID 26 (L): H 8.096 8.096 7.424 0.672 RESID 27 (V): N 114.825 114.825 118.303 -3.478 RESID 27 (V): HA 3.560 3.560 3.751 -0.191 RESID 27 (V): CA 66.180 66.180 64.754 1.426 RESID 27 (V): CB 31.662 31.662 31.041 0.621 RESID 27 (V): H 7.901 7.901 7.542 0.359 RESID 28 (F): N 116.056 116.056 119.849 -3.793 RESID 28 (F): HA 4.268 4.268 4.073 0.195 RESID 28 (F): C 176.498 176.498 177.621 -1.123 RESID 28 (F): CA 60.731 60.731 62.381 -1.650 RESID 28 (F): CB 38.365 38.365 38.965 -0.600 RESID 28 (F): H 7.951 7.951 8.274 -0.323 RESID 29 (L): N 116.753 116.753 116.075 0.678 RESID 29 (L): HA 4.335 4.335 4.255 0.080 RESID 29 (L): C 176.971 176.971 176.670 0.301 RESID 29 (L): CA 55.598 55.598 56.307 -0.709 RESID 29 (L): CB 41.956 41.956 42.563 -0.607 RESID 29 (L): H 7.923 7.923 7.742 0.181 RESID 30 (L): N 119.945 119.945 119.277 0.668 RESID 30 (L): HA 4.419 4.419 4.803 -0.384 RESID 30 (L): CA 54.251 54.251 51.306 2.945 RESID 30 (L): CB 41.985 41.985 41.823 0.162 RESID 30 (L): H 7.463 7.463 7.225 0.238 RESID 31 (P): HA 4.483 4.483 4.522 -0.039 RESID 31 (P): C 176.353 176.353 176.335 0.018 RESID 31 (P): CA 63.133 63.133 62.861 0.272 RESID 31 (P): CB 31.189 31.189 30.967 0.222 RESID 32 (A): N 123.652 123.652 126.500 -2.848 RESID 32 (A): HA 4.242 4.242 4.731 -0.489 RESID 32 (A): C 177.196 177.196 177.068 0.128 RESID 32 (A): CA 52.857 52.857 52.663 0.194 RESID 32 (A): CB 19.335 19.335 19.634 -0.299 RESID 32 (A): H 8.195 8.195 7.756 0.439 RESID 33 (D): N 118.001 118.001 115.805 2.196 RESID 33 (D): HA 4.553 4.553 4.319 0.234 RESID 33 (D): C 176.625 176.625 175.912 0.713 RESID 33 (D): CA 54.352 54.352 55.570 -1.218 RESID 33 (D): CB 41.214 41.214 39.669 1.545 RESID 33 (D): H 8.239 8.239 8.478 -0.239 RESID 34 (S): N 115.720 115.720 112.673 3.047 RESID 34 (S): HA 4.293 4.293 4.485 -0.192 RESID 34 (S): C 175.478 175.478 175.065 0.413 RESID 34 (S): CA 60.288 60.288 59.517 0.771 RESID 34 (S): CB 63.500 63.500 64.278 -0.778 RESID 34 (S): H 8.172 8.172 8.337 -0.165 RESID 35 (G): N 109.872 109.872 109.254 0.618 RESID 35 (G): C 175.245 175.245 175.199 0.046 RESID 35 (G): CA 46.463 46.463 45.247 1.216 RESID 35 (G): H 8.473 8.473 7.905 0.568 RESID 36 (E): N 121.668 121.668 121.495 0.173 RESID 36 (E): HA 4.185 4.185 3.983 0.202 RESID 36 (E): CA 58.361 58.361 59.322 -0.961 RESID 36 (E): CB 29.664 29.664 29.473 0.191 RESID 36 (E): H 8.240 8.240 8.589 -0.349 RESID 37 (K): N 124.380 124.380 119.818 4.562 RESID 37 (K): HA 3.934 3.934 4.058 -0.124 RESID 37 (K): CA 58.205 58.205 58.468 -0.263 RESID 37 (K): CB 31.843 31.843 31.449 0.394 RESID 37 (K): H 8.433 8.433 8.215 0.218 RESID 38 (I): N 116.747 116.747 118.151 -1.404 RESID 38 (I): HA 3.696 3.696 3.730 -0.034 RESID 38 (I): CA 64.800 64.800 64.421 0.380 RESID 38 (I): CB 37.774 37.774 37.788 -0.014 RESID 38 (I): H 8.249 8.249 7.413 0.836 RESID 39 (S): N 115.805 115.805 116.091 -0.286 RESID 39 (S): HA 4.027 4.027 4.109 -0.082 RESID 39 (S): C 176.123 176.123 177.224 -1.101 RESID 39 (S): CA 63.514 63.514 62.226 1.288 RESID 39 (S): H 8.136 8.136 8.307 -0.171 RESID 40 (L): N 121.327 121.327 120.191 1.136 RESID 40 (L): HA 3.966 3.966 4.117 -0.151 RESID 40 (L): C 178.392 178.392 178.773 -0.381 RESID 40 (L): CA 58.256 58.256 56.936 1.320 RESID 40 (L): CB 41.909 41.909 41.229 0.680 RESID 40 (L): H 8.228 8.228 8.409 -0.181 RESID 41 (G): N 107.044 107.044 108.843 -1.799 RESID 41 (G): CA 48.005 48.005 47.066 0.940 RESID 41 (G): H 8.482 8.482 7.352 1.130 RESID 42 (I): HA 3.661 3.661 3.926 -0.265 RESID 42 (I): CA 65.217 65.217 63.501 1.716 RESID 43 (T): N 117.322 117.322 117.643 -0.321 RESID 43 (T): HA 3.625 3.625 4.007 -0.382 RESID 43 (T): C 175.995 175.995 176.505 -0.510 RESID 43 (T): CA 68.666 68.666 66.776 1.890 RESID 43 (T): H 8.011 8.011 7.709 0.302 RESID 44 (V): N 123.833 123.833 119.772 4.061 RESID 44 (V): HA 3.569 3.569 3.786 -0.217 RESID 44 (V): C 178.191 178.191 177.553 0.638 RESID 44 (V): CA 67.248 67.248 65.445 1.803 RESID 44 (V): CB 31.576 31.576 30.548 1.028 RESID 44 (V): H 8.278 8.278 8.134 0.144 RESID 45 (L): N 118.865 118.865 121.269 -2.404 RESID 45 (L): HA 4.048 4.048 4.019 0.029 RESID 45 (L): C 180.075 180.075 178.533 1.542 RESID 45 (L): CA 58.717 58.717 58.133 0.584 RESID 45 (L): CB 41.974 41.974 41.915 0.059 RESID 45 (L): H 8.038 8.038 7.376 0.662 RESID 46 (L): N 120.099 120.099 118.565 1.534 RESID 46 (L): HA 3.982 3.982 3.934 0.048 RESID 46 (L): C 178.433 178.433 178.787 -0.354 RESID 46 (L): CA 58.396 58.396 57.815 0.581 RESID 46 (L): CB 41.968 41.968 41.795 0.173 RESID 46 (L): H 8.887 8.887 8.371 0.516 RESID 47 (S): N 115.346 115.346 114.689 0.657 RESID 47 (S): HA 4.046 4.046 4.231 -0.185 RESID 47 (S): CA 63.653 63.653 61.381 2.272 RESID 47 (S): CB 63.274 63.274 62.886 0.388 RESID 47 (S): H 8.128 8.128 7.856 0.272 RESID 48 (L): HA 3.956 3.956 4.221 -0.265 RESID 48 (L): C 178.008 178.008 178.000 0.008 RESID 48 (L): CA 58.397 58.397 57.817 0.580 RESID 48 (L): CB 41.888 41.888 42.189 -0.301 RESID 49 (T): N 115.799 115.799 114.180 1.619 RESID 49 (T): HA 3.725 3.725 4.035 -0.310 RESID 49 (T): C 175.952 175.952 176.790 -0.838 RESID 49 (T): CA 68.782 68.782 66.301 2.481 RESID 49 (T): H 8.267 8.267 7.701 0.566 RESID 50 (V): N 118.667 118.667 120.783 -2.116 RESID 50 (V): HA 3.511 3.511 3.825 -0.314 RESID 50 (V): C 177.285 177.285 178.087 -0.802 RESID 50 (V): CA 67.360 67.360 66.993 0.367 RESID 50 (V): CB 31.662 31.662 31.553 0.109 RESID 50 (V): H 8.178 8.178 7.686 0.492 RESID 51 (F): N 118.529 118.529 118.580 -0.051 RESID 51 (F): HA 4.150 4.150 4.190 -0.040 RESID 51 (F): C 177.051 177.051 177.900 -0.849 RESID 51 (F): CA 61.907 61.907 61.667 0.240 RESID 51 (F): H 8.255 8.255 8.331 -0.076 RESID 52 (M): N 116.331 116.331 120.023 -3.692 RESID 52 (M): HA 4.128 4.128 3.984 0.144 RESID 52 (M): C 178.115 178.115 177.960 0.155 RESID 52 (M): CA 58.882 58.882 59.816 -0.935 RESID 52 (M): CB 31.930 31.930 32.756 -0.826 RESID 52 (M): H 8.408 8.408 8.622 -0.214 RESID 53 (L): N 119.984 119.984 119.100 0.884 RESID 53 (L): HA 3.975 3.975 3.959 0.016 RESID 53 (L): C 178.244 178.244 179.301 -1.057 RESID 53 (L): CA 58.144 58.144 57.258 0.886 RESID 53 (L): CB 42.116 42.116 41.261 0.855 RESID 53 (L): H 8.099 8.099 7.687 0.412 RESID 54 (L): N 118.145 118.145 120.326 -2.181 RESID 54 (L): HA 3.978 3.978 4.051 -0.073 RESID 54 (L): C 178.026 178.026 178.940 -0.914 RESID 54 (L): CA 58.259 58.259 58.061 0.198 RESID 54 (L): CB 42.116 42.116 41.171 0.945 RESID 54 (L): H 8.040 8.040 7.716 0.324 RESID 55 (V): N 117.236 117.236 113.585 3.651 RESID 55 (V): HA 3.422 3.422 3.753 -0.331 RESID 55 (V): C 177.370 177.370 177.794 -0.424 RESID 55 (V): CA 66.793 66.793 65.591 1.202 RESID 55 (V): CB 31.930 31.930 31.136 0.794 RESID 55 (V): H 8.061 8.061 7.456 0.605 RESID 56 (A): N 119.488 119.488 122.246 -2.758 RESID 56 (A): HA 3.953 3.953 4.182 -0.229 RESID 56 (A): C 178.769 178.769 178.596 0.173 RESID 56 (A): CA 54.712 54.712 54.228 0.484 RESID 56 (A): CB 18.659 18.659 18.399 0.260 RESID 56 (A): H 7.961 7.961 7.764 0.197 RESID 57 (E): N 113.390 113.390 118.730 -5.340 RESID 57 (E): HA 4.263 4.263 4.229 0.034 RESID 57 (E): C 177.300 177.300 178.260 -0.960 RESID 57 (E): CA 57.203 57.203 57.747 -0.544 RESID 57 (E): CB 29.578 29.578 29.913 -0.335 RESID 57 (E): H 7.618 7.618 7.763 -0.145 RESID 58 (I): N 113.877 113.877 114.242 -0.365 RESID 58 (I): HA 4.176 4.176 3.923 0.253 RESID 58 (I): C 175.556 175.556 176.989 -1.433 RESID 58 (I): CA 61.911 61.911 62.651 -0.740 RESID 58 (I): CB 38.515 38.515 37.773 0.742 RESID 58 (I): H 7.676 7.676 7.448 0.228 RESID 59 (M): N 120.029 120.029 119.202 0.827 RESID 59 (M): HA 4.567 4.567 4.260 0.307 RESID 59 (M): CA 54.317 54.317 57.836 -3.519 RESID 59 (M): CB 33.005 33.005 30.264 2.741 RESID 59 (M): H 7.640 7.640 7.603 0.037 RESID 60 (P): HA 4.465 4.465 4.455 0.010 RESID 60 (P): C 176.874 176.874 176.814 0.060 RESID 60 (P): CA 63.525 63.525 63.446 0.079 RESID 60 (P): CB 31.232 31.232 32.080 -0.848 RESID 61 (S): N 115.199 115.199 110.946 4.253 RESID 61 (S): HA 4.476 4.476 4.165 0.311 RESID 61 (S): C 174.979 174.979 173.824 1.155 RESID 61 (S): CA 58.527 58.527 59.844 -1.317 RESID 61 (S): CB 63.554 63.554 61.797 1.758 RESID 61 (S): H 8.313 8.313 8.836 -0.523 RESID 62 (T): N 114.342 114.342 109.739 4.603 RESID 62 (T): HA 4.407 4.407 4.311 0.096 RESID 62 (T): C 174.765 174.765 175.207 -0.442 RESID 62 (T): CA 61.995 61.995 62.544 -0.549 RESID 62 (T): H 8.023 8.023 7.925 0.098 RESID 63 (S): N 116.548 116.548 118.383 -1.835 RESID 63 (S): HA 4.404 4.404 4.371 0.033 RESID 63 (S): C 174.351 174.351 174.578 -0.227 RESID 63 (S): CA 58.748 58.748 59.462 -0.714 RESID 63 (S): CB 63.992 63.992 64.842 -0.850 RESID 63 (S): H 8.190 8.190 7.837 0.353 RESID 64 (D): N 121.604 121.604 121.741 -0.137 RESID 64 (D): HA 4.504 4.504 4.450 0.054 RESID 64 (D): C 176.016 176.016 175.359 0.657 RESID 64 (D): CA 54.587 54.587 54.941 -0.354 RESID 64 (D): CB 41.293 41.293 40.401 0.892 RESID 64 (D): H 8.166 8.166 8.213 -0.047 RESID 65 (S): N 114.720 114.720 115.468 -0.748 RESID 65 (S): HA 4.429 4.429 4.111 0.318 RESID 65 (S): C 174.398 174.398 173.656 0.742 RESID 65 (S): CA 58.612 58.612 59.468 -0.855 RESID 65 (S): CB 63.992 63.992 62.980 1.012 RESID 65 (S): H 8.022 8.022 8.567 -0.545 RESID 66 (S): N 117.939 117.939 116.405 1.534 RESID 66 (S): HA 4.684 4.684 4.667 0.017 RESID 66 (S): CA 57.401 57.401 56.743 0.658 RESID 66 (S): CB 64.027 64.027 64.279 -0.252 RESID 66 (S): H 8.149 8.149 7.770 0.379 RESID 67 (P): HA 4.373 4.373 4.634 -0.261 RESID 67 (P): C 177.094 177.094 176.048 1.046 RESID 67 (P): CA 63.920 63.920 63.097 0.823 RESID 67 (P): CB 31.275 31.275 32.486 -1.211 RESID 68 (S): N 115.315 115.315 117.552 -2.237 RESID 68 (S): HA 4.437 4.437 4.550 -0.113 RESID 68 (S): C 175.206 175.206 175.790 -0.584 RESID 68 (S): CA 58.830 58.830 58.874 -0.044 RESID 68 (S): CB 63.768 63.768 64.456 -0.688 RESID 68 (S): H 8.083 8.083 8.180 -0.097 RESID 69 (I): N 122.021 122.021 123.337 -1.316 RESID 69 (I): HA 3.947 3.947 4.112 -0.165 RESID 69 (I): C 177.493 177.493 176.675 0.818 RESID 69 (I): CA 64.525 64.525 62.865 1.660 RESID 69 (I): CB 37.602 37.602 38.361 -0.759 RESID 69 (I): H 8.452 8.452 8.693 -0.241 RESID 70 (A): N 122.217 122.217 123.780 -1.563 RESID 70 (A): HA 3.964 3.964 4.002 -0.038 RESID 70 (A): C 179.564 179.564 179.352 0.212 RESID 70 (A): CA 55.603 55.603 55.655 -0.052 RESID 70 (A): CB 18.255 18.255 17.555 0.700 RESID 70 (A): H 8.286 8.286 8.299 -0.013 RESID 71 (Q): N 116.578 116.578 117.191 -0.613 RESID 71 (Q): HA 3.954 3.954 4.094 -0.140 RESID 71 (Q): CA 59.229 59.229 59.115 0.114 RESID 71 (Q): CB 28.648 28.648 28.201 0.447 RESID 71 (Q): H 7.934 7.934 8.809 -0.875 RESID 72 (Y): N 120.219 120.219 120.092 0.127 RESID 72 (Y): HA 4.191 4.191 4.235 -0.044 RESID 72 (Y): C 179.414 179.414 178.205 1.209 RESID 72 (Y): CA 61.653 61.653 61.394 0.259 RESID 72 (Y): CB 38.376 38.376 38.527 -0.151 RESID 72 (Y): H 8.240 8.240 7.546 0.694 RESID 73 (F): N 118.274 118.274 119.553 -1.279 RESID 73 (F): HA 4.168 4.168 4.203 -0.035 RESID 73 (F): C 177.647 177.647 177.401 0.246 RESID 73 (F): CA 61.315 61.315 61.531 -0.216 RESID 73 (F): CB 38.365 38.365 39.342 -0.977 RESID 73 (F): H 8.366 8.366 8.753 -0.387 RESID 74 (A): N 121.474 121.474 121.169 0.305 RESID 74 (A): HA 3.861 3.861 4.016 -0.155 RESID 74 (A): C 179.197 179.197 179.183 0.014 RESID 74 (A): CA 55.902 55.902 55.363 0.539 RESID 74 (A): CB 18.689 18.689 18.085 0.604 RESID 74 (A): H 8.576 8.576 8.465 0.111 RESID 75 (S): N 111.824 111.824 113.780 -1.956 RESID 75 (S): HA 4.009 4.009 4.164 -0.155 RESID 75 (S): CA 63.448 63.448 61.602 1.846 RESID 75 (S): H 8.232 8.232 7.825 0.407 RESID 76 (T): N 115.733 115.733 118.338 -2.605 RESID 76 (T): HA 3.444 3.444 4.076 -0.632 RESID 76 (T): C 176.476 176.476 176.299 0.177 RESID 76 (T): CA 67.971 67.971 66.856 1.115 RESID 76 (T): H 8.184 8.184 7.480 0.704 RESID 77 (M): N 119.747 119.747 121.486 -1.739 RESID 77 (M): HA 4.054 4.054 4.086 -0.032 RESID 77 (M): CA 59.326 59.326 58.623 0.703 RESID 77 (M): CB 31.995 31.995 32.197 -0.202 RESID 77 (M): H 8.169 8.169 7.501 0.668 RESID 78 (I): N 119.328 119.328 120.194 -0.866 RESID 78 (I): HA 3.478 3.478 3.657 -0.179 RESID 78 (I): CA 65.845 65.845 65.415 0.430 RESID 78 (I): CB 37.387 37.387 37.694 -0.307 RESID 78 (I): H 8.203 8.203 7.499 0.704 RESID 79 (I): N 119.686 119.686 119.648 0.038 RESID 79 (I): HA 3.686 3.686 3.727 -0.041 RESID 79 (I): C 178.115 178.115 177.666 0.449 RESID 79 (I): CA 66.007 66.007 64.325 1.682 RESID 79 (I): CB 37.386 37.386 38.024 -0.638 RESID 79 (I): H 8.162 8.162 7.359 0.803 RESID 80 (V): N 118.126 118.126 119.710 -1.584 RESID 80 (V): HA 3.675 3.675 3.694 -0.019 RESID 80 (V): CA 67.149 67.149 65.289 1.860 RESID 80 (V): CB 31.511 31.511 30.756 0.755 RESID 80 (V): H 8.425 8.425 8.208 0.217 RESID 81 (G): N 107.212 107.212 107.961 -0.749 RESID 81 (G): C 174.948 174.948 176.296 -1.348 RESID 81 (G): CA 48.004 48.004 47.331 0.673 RESID 81 (G): H 8.672 8.672 8.311 0.361 RESID 82 (L): N 120.130 120.130 120.218 -0.088 RESID 82 (L): HA 4.027 4.027 3.983 0.044 RESID 82 (L): C 178.413 178.413 179.074 -0.661 RESID 82 (L): CA 58.221 58.221 57.438 0.783 RESID 82 (L): CB 42.275 42.275 41.504 0.771 RESID 82 (L): H 8.692 8.692 7.751 0.941 RESID 83 (S): N 115.749 115.749 113.939 1.810 RESID 83 (S): HA 4.034 4.034 4.268 -0.234 RESID 83 (S): CA 63.693 63.693 60.989 2.704 RESID 83 (S): H 8.132 8.132 7.668 0.464 RESID 84 (V): N 121.493 121.493 122.133 -0.640 RESID 84 (V): HA 3.558 3.558 3.863 -0.305 RESID 84 (V): CA 67.677 67.677 65.691 1.986 RESID 84 (V): H 8.689 8.689 7.899 0.790 RESID 85 (V): N 116.720 116.720 116.526 0.194 RESID 85 (V): HA 3.441 3.441 3.780 -0.339 RESID 85 (V): C 177.476 177.476 177.718 -0.242 RESID 85 (V): CA 67.544 67.544 66.232 1.312 RESID 85 (V): CB 31.383 31.383 31.225 0.158 RESID 85 (V): H 8.454 8.454 7.387 1.067 RESID 86 (V): N 118.694 118.694 119.967 -1.273 RESID 86 (V): HA 3.358 3.358 3.861 -0.503 RESID 86 (V): C 177.915 177.915 177.576 0.339 RESID 86 (V): CA 67.618 67.618 65.808 1.810 RESID 86 (V): CB 31.823 31.823 30.911 0.912 RESID 86 (V): H 7.899 7.899 7.641 0.258 RESID 87 (T): N 115.939 115.939 114.215 1.724 RESID 87 (T): HA 3.614 3.614 4.168 -0.554 RESID 87 (T): C 175.144 175.144 176.567 -1.423 RESID 87 (T): CA 68.841 68.841 65.438 3.403 RESID 87 (T): H 7.771 7.771 7.568 0.203 RESID 88 (V): N 119.727 119.727 119.584 0.143 RESID 88 (V): HA 3.510 3.510 3.623 -0.113 RESID 88 (V): C 177.125 177.125 177.507 -0.382 RESID 88 (V): CA 67.571 67.571 65.966 1.605 RESID 88 (V): CB 31.587 31.587 30.984 0.603 RESID 88 (V): H 8.106 8.106 7.968 0.138 RESID 89 (I): N 119.106 119.106 119.603 -0.497 RESID 89 (I): HA 3.971 3.971 3.817 0.154 RESID 89 (I): C 177.874 177.874 178.201 -0.327 RESID 89 (I): CA 64.454 64.454 64.821 -0.367 RESID 89 (I): CB 37.881 37.881 38.111 -0.230 RESID 89 (I): H 8.406 8.406 7.384 1.022 RESID 90 (V): N 118.919 118.919 118.150 0.769 RESID 90 (V): HA 3.825 3.825 3.758 0.067 RESID 90 (V): CA 64.469 64.469 65.786 -1.317 RESID 90 (V): H 8.144 8.144 7.470 0.674 RESID 91 (L): N 120.214 120.214 121.151 -0.937 RESID 91 (L): HA 4.276 4.276 3.906 0.370 RESID 91 (L): CA 56.450 56.450 57.766 -1.316 RESID 91 (L): CB 42.156 42.156 41.564 0.592 RESID 91 (L): H 8.103 8.103 8.072 0.031 RESID 92 (Q): HA 4.218 4.218 4.016 0.202 RESID 92 (Q): C 175.901 175.901 177.873 -1.972 RESID 92 (Q): CA 57.581 57.581 58.501 -0.920 RESID 92 (Q): CB 29.610 29.610 28.471 1.139 RESID 93 (Y): N 119.718 119.718 116.714 3.004 RESID 93 (Y): HA 4.349 4.349 4.254 0.095 RESID 93 (Y): C 176.629 176.629 176.552 0.077 RESID 93 (Y): CA 59.972 59.972 60.616 -0.644 RESID 93 (Y): CB 39.004 39.004 38.524 0.480 RESID 93 (Y): H 8.100 8.100 7.472 0.628 RESID 94 (H): N 122.371 122.371 116.302 6.069 RESID 94 (H): HA 4.572 4.572 4.470 0.102 RESID 94 (H): CA 56.222 56.222 56.934 -0.712 RESID 94 (H): CB 29.778 29.778 31.065 -1.287 RESID 94 (H): H 8.060 8.060 7.806 0.254 RESID 95 (H): N 121.349 121.349 118.820 2.529 RESID 95 (H): HA 4.550 4.550 4.502 0.048 RESID 95 (H): CA 56.096 56.096 57.127 -1.031 RESID 95 (H): CB 29.769 29.769 31.105 -1.336 RESID 95 (H): H 8.232 8.232 8.415 -0.183 RESID 96 (H): HA 4.558 4.558 4.735 -0.177 RESID 96 (H): C 173.576 173.576 173.321 0.255 RESID 96 (H): CA 55.461 55.461 56.726 -1.265 RESID 96 (H): CB 29.778 29.778 31.527 -1.749 RESID 97 (D): N 123.696 123.696 118.011 5.685 RESID 97 (D): HA 4.826 4.826 5.307 -0.481 RESID 97 (D): CA 52.867 52.867 52.738 0.129 RESID 97 (D): CB 41.132 41.132 43.487 -2.356 RESID 97 (D): H 8.285 8.285 8.410 -0.125 RESID 98 (P): HA 4.370 4.370 4.633 -0.263 RESID 98 (P): C 176.796 176.796 175.765 1.031 RESID 98 (P): CA 64.012 64.012 63.133 0.879 RESID 98 (P): CB 31.823 31.823 32.407 -0.584 RESID 99 (D): N 119.137 119.137 117.443 1.694 RESID 99 (D): HA 4.601 4.601 4.569 0.032 RESID 99 (D): C 176.763 176.763 175.405 1.358 RESID 99 (D): CA 54.341 54.341 54.052 0.289 RESID 99 (D): CB 41.050 41.050 41.721 -0.671 RESID 99 (D): H 8.259 8.259 8.354 -0.095 RESID 100 (G): N 108.744 108.744 112.131 -3.387 RESID 100 (G): C 175.056 175.056 174.168 0.888 RESID 100 (G): CA 45.867 45.867 44.809 1.058 RESID 100 (G): H 8.155 8.155 8.449 -0.294 RESID 101 (G): N 108.800 108.800 110.458 -1.658 RESID 101 (G): C 174.526 174.526 173.881 0.645 RESID 101 (G): CA 45.784 45.784 44.423 1.361 RESID 101 (G): H 8.317 8.317 8.079 0.238 RESID 102 (E): N 120.334 120.334 122.102 -1.768 RESID 102 (E): HA 4.295 4.295 4.413 -0.118 RESID 102 (E): C 177.160 177.160 177.545 -0.385 RESID 102 (E): CA 56.936 56.936 55.639 1.296 RESID 102 (E): CB 30.003 30.003 30.094 -0.091 RESID 102 (E): H 8.355 8.355 8.493 -0.138 RESID 103 (G): N 109.395 109.395 110.326 -0.931 RESID 103 (G): C 174.905 174.905 174.318 0.587 RESID 103 (G): CA 45.673 45.673 44.494 1.179 RESID 103 (G): H 8.446 8.446 8.636 -0.190 RESID 104 (G): N 108.542 108.542 111.376 -2.834 RESID 104 (G): C 174.905 174.905 173.534 1.371 RESID 104 (G): CA 45.641 45.641 44.442 1.199 RESID 104 (G): H 8.235 8.235 7.933 0.302 RESID 105 (G): N 108.542 108.542 107.793 0.749 RESID 105 (G): C 174.526 174.526 174.122 0.404 RESID 105 (G): CA 45.653 45.653 44.783 0.870 RESID 105 (G): H 8.235 8.235 8.275 -0.040 RESID 106 (E): N 120.310 120.310 121.265 -0.955 RESID 106 (E): HA 4.251 4.251 4.648 -0.397 RESID 106 (E): C 177.363 177.363 177.625 -0.262 RESID 106 (E): CA 57.441 57.441 55.131 2.310 RESID 106 (E): CB 29.610 29.610 31.238 -1.628 RESID 106 (E): H 8.380 8.380 8.596 -0.216 RESID 107 (G): N 108.339 108.339 110.147 -1.808 RESID 107 (G): C 175.755 175.755 175.926 -0.171 RESID 107 (G): CA 46.427 46.427 46.714 -0.287 RESID 107 (G): H 8.317 8.317 8.783 -0.466 RESID 108 (I): N 120.595 120.595 120.926 -0.331 RESID 108 (I): HA 3.949 3.949 3.698 0.251 RESID 108 (I): C 176.816 176.816 176.971 -0.155 RESID 108 (I): CA 65.522 65.522 64.580 0.942 RESID 108 (I): CB 37.484 37.484 37.699 -0.215 RESID 108 (I): H 8.099 8.099 7.878 0.221 RESID 109 (D): N 121.592 121.592 119.347 2.245 RESID 109 (D): HA 4.317 4.317 4.401 -0.084 RESID 109 (D): C 176.972 176.972 178.921 -1.949 RESID 109 (D): CA 57.157 57.157 57.769 -0.612 RESID 109 (D): CB 39.868 39.868 39.975 -0.107 RESID 109 (D): H 8.234 8.234 8.497 -0.263 RESID 110 (R): N 118.062 118.062 119.786 -1.724 RESID 110 (R): HA 4.014 4.014 4.089 -0.075 RESID 110 (R): C 176.625 176.625 178.687 -2.062 RESID 110 (R): CA 59.739 59.739 58.880 0.859 RESID 110 (R): CB 30.115 30.115 30.263 -0.148 RESID 110 (R): H 7.788 7.788 7.458 0.330 RESID 111 (L): N 120.157 120.157 121.412 -1.255 RESID 111 (L): HA 3.941 3.941 4.058 -0.117 RESID 111 (L): CA 58.442 58.442 57.940 0.502 RESID 111 (L): CB 41.974 41.974 41.916 0.058 RESID 111 (L): H 7.966 7.966 7.771 0.195 RESID 112 (C): N 116.886 116.886 117.535 -0.649 RESID 112 (C): HA 4.047 4.047 4.165 -0.118 RESID 112 (C): C 177.817 177.817 176.997 0.820 RESID 112 (C): CA 64.614 64.614 62.952 1.662 RESID 112 (C): CB 27.053 27.053 26.360 0.693 RESID 112 (C): H 8.405 8.405 7.645 0.760 RESID 113 (L): N 119.564 119.564 122.464 -2.900 RESID 113 (L): HA 4.059 4.059 3.741 0.318 RESID 113 (L): C 179.889 179.889 178.844 1.045 RESID 113 (L): CA 58.510 58.510 58.459 0.051 RESID 113 (L): CB 41.909 41.909 41.699 0.210 RESID 113 (L): H 8.165 8.165 8.346 -0.181 RESID 114 (M): N 120.780 120.780 117.229 3.551 RESID 114 (M): HA 4.058 4.058 3.974 0.084 RESID 114 (M): C 178.998 178.998 178.087 0.911 RESID 114 (M): CA 59.512 59.512 59.249 0.263 RESID 114 (M): CB 31.952 31.952 32.336 -0.384 RESID 114 (M): H 8.487 8.487 7.903 0.584 RESID 115 (A): N 121.292 121.292 121.793 -0.501 RESID 115 (A): HA 3.991 3.991 4.023 -0.032 RESID 115 (A): C 177.967 177.967 179.452 -1.485 RESID 115 (A): CA 55.595 55.595 54.845 0.750 RESID 115 (A): CB 18.239 18.239 17.879 0.360 RESID 115 (A): H 8.650 8.650 7.507 1.143 RESID 116 (F): N 116.448 116.448 118.705 -2.257 RESID 116 (F): HA 4.160 4.160 4.017 0.143 RESID 116 (F): C 178.156 178.156 177.225 0.931 RESID 116 (F): CA 61.427 61.427 60.740 0.686 RESID 116 (F): CB 38.386 38.386 39.237 -0.851 RESID 116 (F): H 8.643 8.643 8.235 0.408 RESID 117 (S): N 117.735 117.735 116.150 1.585 RESID 117 (S): HA 4.106 4.106 4.058 0.048 RESID 117 (S): C 176.592 176.592 176.596 -0.004 RESID 117 (S): CA 63.216 63.216 61.961 1.255 RESID 117 (S): H 7.820 7.820 7.768 0.052 RESID 118 (V): N 123.351 123.351 121.623 1.728 RESID 118 (V): HA 3.589 3.589 3.716 -0.127 RESID 118 (V): C 178.998 178.998 177.119 1.879 RESID 118 (V): CA 67.572 67.572 65.682 1.890 RESID 118 (V): CB 31.791 31.791 31.827 -0.036 RESID 118 (V): H 8.564 8.564 7.603 0.961 RESID 119 (F): N 121.439 121.439 118.209 3.230 RESID 119 (F): HA 4.031 4.031 4.197 -0.166 RESID 119 (F): CA 61.672 61.672 61.465 0.207 RESID 119 (F): CB 38.397 38.397 38.156 0.241 RESID 119 (F): H 8.683 8.683 8.164 0.519 RESID 120 (T): HA 3.727 3.727 3.952 -0.225 RESID 120 (T): C 176.743 176.743 176.081 0.662 RESID 120 (T): CA 68.301 68.301 66.315 1.986 RESID 121 (I): N 118.724 118.724 122.407 -3.683 RESID 121 (I): HA 3.587 3.587 3.722 -0.135 RESID 121 (I): C 176.625 176.625 177.540 -0.915 RESID 121 (I): CA 65.501 65.501 65.462 0.039 RESID 121 (I): CB 37.452 37.452 37.808 -0.356 RESID 121 (I): H 8.021 8.021 7.297 0.724 RESID 122 (I): N 119.435 119.435 118.696 0.739 RESID 122 (I): HA 3.620 3.620 3.745 -0.125 RESID 122 (I): C 177.540 177.540 177.884 -0.344 RESID 122 (I): CA 65.522 65.522 62.832 2.690 RESID 122 (I): CB 37.441 37.441 36.221 1.220 RESID 122 (I): H 7.894 7.894 8.433 -0.539 RESID 123 (C): N 116.809 116.809 119.589 -2.780 RESID 123 (C): HA 3.885 3.885 3.259 0.626 RESID 123 (C): C 177.425 177.425 176.300 1.125 RESID 123 (C): CA 64.121 64.121 63.477 0.644 RESID 123 (C): CB 26.940 26.940 26.756 0.184 RESID 123 (C): H 8.206 8.206 7.568 0.638 RESID 124 (T): N 115.712 115.712 115.750 -0.038 RESID 124 (T): HA 3.710 3.710 3.870 -0.160 RESID 124 (T): CA 68.236 68.236 66.322 1.914 RESID 124 (T): H 7.901 7.901 7.590 0.311 RESID 125 (I): N 118.755 118.755 118.653 0.102 RESID 125 (I): HA 3.717 3.717 3.913 -0.196 RESID 125 (I): CA 65.759 65.759 62.247 3.512 RESID 125 (I): CB 37.623 37.623 36.641 0.982 RESID 125 (I): H 7.939 7.939 7.405 0.534 RESID 126 (G): N 105.948 105.948 109.394 -3.446 RESID 126 (G): C 175.794 175.794 176.240 -0.446 RESID 126 (G): CA 46.427 46.427 47.174 -0.747 RESID 126 (G): H 8.383 8.383 7.834 0.549 RESID 127 (I): N 120.859 120.859 119.026 1.833 RESID 127 (I): HA 3.959 3.959 3.857 0.102 RESID 127 (I): C 177.090 177.090 177.401 -0.311 RESID 127 (I): CA 63.120 63.120 63.734 -0.614 RESID 127 (I): CB 37.742 37.742 37.622 0.120 RESID 127 (I): H 8.095 8.095 7.891 0.204 RESID 128 (L): N 122.601 122.601 121.754 0.847 RESID 128 (L): HA 4.118 4.118 3.958 0.160 RESID 128 (L): C 178.269 178.269 179.626 -1.357 RESID 128 (L): CA 57.521 57.521 57.862 -0.341 RESID 128 (L): CB 42.130 42.130 42.077 0.053 RESID 128 (L): H 8.373 8.373 7.301 1.072 RESID 129 (M): N 116.856 116.856 116.167 0.689 RESID 129 (M): HA 4.117 4.117 4.277 -0.160 RESID 129 (M): C 176.393 176.393 178.612 -2.219 RESID 129 (M): CA 57.183 57.183 56.355 0.828 RESID 129 (M): H 7.992 7.992 7.639 0.353 RESID 130 (S): N 112.314 112.314 115.259 -2.945 RESID 130 (S): HA 4.407 4.407 4.307 0.100 RESID 130 (S): C 173.598 173.598 174.132 -0.534 RESID 130 (S): CA 59.453 59.453 60.431 -0.978 RESID 130 (S): CB 63.992 63.992 63.770 0.222 RESID 130 (S): H 7.511 7.511 7.721 -0.210 RESID 131 (A): N 124.666 124.666 121.973 2.693 RESID 131 (A): HA 4.471 4.471 4.548 -0.077 RESID 131 (A): CA 51.231 51.231 50.884 0.347 RESID 131 (A): CB 18.419 18.419 19.651 -1.232 RESID 131 (A): H 7.704 7.704 7.361 0.343 RESID 132 (P): HA 4.401 4.401 4.575 -0.174 RESID 132 (P): C 176.530 176.530 176.257 0.273 RESID 132 (P): CA 64.164 64.164 62.683 1.481 RESID 132 (P): CB 31.192 31.192 32.220 -1.028 RESID 133 (N): N 114.774 114.774 119.159 -4.385 RESID 133 (N): HA 4.534 4.534 4.710 -0.176 RESID 133 (N): C 175.456 175.456 176.884 -1.428 RESID 133 (N): CA 54.058 54.058 53.750 0.308 RESID 133 (N): CB 38.435 38.435 38.973 -0.538 RESID 133 (N): H 8.180 8.180 8.671 -0.491 RESID 134 (F): N 118.679 118.679 119.676 -0.997 RESID 134 (F): HA 4.538 4.538 4.245 0.293 RESID 134 (F): C 175.080 175.080 174.961 0.119 RESID 134 (F): CA 58.653 58.653 59.909 -1.256 RESID 134 (F): CB 39.594 39.594 39.611 -0.017 RESID 134 (F): H 7.953 7.953 8.155 -0.202 RESID 135 (V): N 115.300 115.300 112.038 3.262 RESID 135 (V): HA 4.063 4.063 4.354 -0.291 RESID 135 (V): C 174.837 174.837 174.347 0.490 RESID 135 (V): CA 62.330 62.330 60.723 1.607 RESID 135 (V): CB 32.947 32.947 34.646 -1.699 RESID 135 (V): H 7.556 7.556 7.469 0.087 RESID 136 (E): N 121.084 121.084 122.006 -0.922 RESID 136 (E): HA 4.281 4.281 4.583 -0.302 RESID 136 (E): C 174.971 174.971 174.713 0.258 RESID 136 (E): CA 56.302 56.302 56.167 0.135 RESID 136 (E): CB 29.836 29.836 33.081 -3.245 RESID 136 (E): H 7.851 7.851 8.348 -0.497 N HA C CA CB H RESID 6 (E): -1.240 -0.247 -0.848 0.759 0.234 -0.396 RESID 7 (L): -2.174 0.041 -0.105 -0.007 0.250 -0.152 RESID 8 (Y): 0.401 -0.045 0.029 -1.650 0.114 -0.141 RESID 9 (Y): -1.246 0.069 -0.028 -0.302 -0.129 -0.388 RESID 10 (G): -0.783 ----- -0.501 0.391 ----- 0.057 RESID 11 (L): -1.629 0.215 -0.545 0.371 -0.010 0.758 RESID 12 (N): -0.803 -0.089 -1.378 0.240 1.223 -0.036 RESID 13 (L): -2.463 0.126 -0.495 -0.065 -0.208 0.040 RESID 14 (L): 0.934 0.155 ----- -1.445 0.262 0.370 RESID 15 (I): 2.872 -0.310 ----- -1.171 2.304 0.200 RESID 16 (P): ----- -0.227 -1.444 0.810 -0.126 ----- RESID 17 (C): -4.494 -0.138 0.409 0.587 -0.872 -0.441 RESID 18 (V): 2.435 -0.255 ----- 1.252 -0.024 0.423 RESID 19 (L): -0.455 -0.062 -0.560 0.174 0.237 0.646 RESID 20 (I): -0.949 0.011 -0.843 -0.247 0.166 -0.117 RESID 21 (S): -0.683 0.053 -0.453 1.577 ----- -0.047 RESID 22 (A): -2.539 -0.093 ----- 1.051 0.097 0.447 RESID 23 (L): ----- -0.009 ----- 0.420 ----- ----- RESID 24 (A): -1.712 -0.120 -0.911 0.391 0.048 0.023 RESID 25 (L): -2.738 -0.029 -0.072 0.179 0.006 -0.143 RESID 26 (L): -5.552 0.032 -0.609 0.366 0.264 0.672 RESID 27 (V): -3.478 -0.191 ----- 1.426 0.621 0.359 RESID 28 (F): -3.793 0.195 -1.123 -1.650 -0.600 -0.323 RESID 29 (L): 0.678 0.080 0.301 -0.709 -0.607 0.181 RESID 30 (L): 0.668 -0.384 ----- 2.945 0.162 0.238 RESID 31 (P): ----- -0.039 0.018 0.272 0.222 ----- RESID 32 (A): -2.848 -0.489 0.128 0.194 -0.299 0.439 RESID 33 (D): 2.196 0.234 0.713 -1.218 1.545 -0.239 RESID 34 (S): 3.047 -0.192 0.413 0.771 -0.778 -0.165 RESID 35 (G): 0.618 ----- 0.046 1.216 ----- 0.568 RESID 36 (E): 0.173 0.202 ----- -0.961 0.191 -0.349 RESID 37 (K): 4.562 -0.124 ----- -0.263 0.394 0.218 RESID 38 (I): -1.404 -0.034 ----- 0.380 -0.014 0.836 RESID 39 (S): -0.286 -0.082 -1.101 1.288 ----- -0.171 RESID 40 (L): 1.136 -0.151 -0.381 1.320 0.680 -0.181 RESID 41 (G): -1.799 ----- ----- 0.940 ----- 1.130 RESID 42 (I): ----- -0.265 ----- 1.716 ----- ----- RESID 43 (T): -0.321 -0.382 -0.510 1.890 ----- 0.302 RESID 44 (V): 4.061 -0.217 0.638 1.803 1.028 0.144 RESID 45 (L): -2.404 0.029 1.542 0.584 0.059 0.662 RESID 46 (L): 1.534 0.048 -0.354 0.581 0.173 0.516 RESID 47 (S): 0.657 -0.185 ----- 2.272 0.388 0.272 RESID 48 (L): ----- -0.265 0.008 0.580 -0.301 ----- RESID 49 (T): 1.619 -0.310 -0.838 2.481 ----- 0.566 RESID 50 (V): -2.116 -0.314 -0.802 0.367 0.109 0.492 RESID 51 (F): -0.051 -0.040 -0.849 0.240 ----- -0.076 RESID 52 (M): -3.692 0.144 0.155 -0.935 -0.826 -0.214 RESID 53 (L): 0.884 0.016 -1.057 0.886 0.855 0.412 RESID 54 (L): -2.181 -0.073 -0.914 0.198 0.945 0.324 RESID 55 (V): 3.651 -0.331 -0.424 1.202 0.794 0.605 RESID 56 (A): -2.758 -0.229 0.173 0.484 0.260 0.197 RESID 57 (E): -5.340 0.034 -0.960 -0.544 -0.335 -0.145 RESID 58 (I): -0.365 0.253 -1.433 -0.740 0.742 0.228 RESID 59 (M): 0.827 0.307 ----- -3.519 2.741 0.037 RESID 60 (P): ----- 0.010 0.060 0.079 -0.848 ----- RESID 61 (S): 4.253 0.311 1.155 -1.317 1.758 -0.523 RESID 62 (T): 4.603 0.096 -0.442 -0.549 ----- 0.098 RESID 63 (S): -1.835 0.033 -0.227 -0.714 -0.850 0.353 RESID 64 (D): -0.137 0.054 0.657 -0.354 0.892 -0.047 RESID 65 (S): -0.748 0.318 0.742 -0.855 1.012 -0.545 RESID 66 (S): 1.534 0.017 ----- 0.658 -0.252 0.379 RESID 67 (P): ----- -0.261 1.046 0.823 -1.211 ----- RESID 68 (S): -2.237 -0.113 -0.584 -0.044 -0.688 -0.097 RESID 69 (I): -1.316 -0.165 0.818 1.660 -0.759 -0.241 RESID 70 (A): -1.563 -0.038 0.212 -0.052 0.700 -0.013 RESID 71 (Q): -0.613 -0.140 ----- 0.114 0.447 -0.875 RESID 72 (Y): 0.127 -0.044 1.209 0.259 -0.151 0.694 RESID 73 (F): -1.279 -0.035 0.246 -0.216 -0.977 -0.387 RESID 74 (A): 0.305 -0.155 0.014 0.539 0.604 0.111 RESID 75 (S): -1.956 -0.155 ----- 1.846 ----- 0.407 RESID 76 (T): -2.605 -0.632 0.177 1.115 ----- 0.704 RESID 77 (M): -1.739 -0.032 ----- 0.703 -0.202 0.668 RESID 78 (I): -0.866 -0.179 ----- 0.430 -0.307 0.704 RESID 79 (I): 0.038 -0.041 0.449 1.682 -0.638 0.803 RESID 80 (V): -1.584 -0.019 ----- 1.860 0.755 0.217 RESID 81 (G): -0.749 ----- -1.348 0.673 ----- 0.361 RESID 82 (L): -0.088 0.044 -0.661 0.783 0.771 0.941 RESID 83 (S): 1.810 -0.234 ----- 2.704 ----- 0.464 RESID 84 (V): -0.640 -0.305 ----- 1.986 ----- 0.790 RESID 85 (V): 0.194 -0.339 -0.242 1.312 0.158 1.067 RESID 86 (V): -1.273 -0.503 0.339 1.810 0.912 0.258 RESID 87 (T): 1.724 -0.554 -1.423 3.403 ----- 0.203 RESID 88 (V): 0.143 -0.113 -0.382 1.605 0.603 0.138 RESID 89 (I): -0.497 0.154 -0.327 -0.367 -0.230 1.022 RESID 90 (V): 0.769 0.067 ----- -1.317 ----- 0.674 RESID 91 (L): -0.937 0.370 ----- -1.316 0.592 0.031 RESID 92 (Q): ----- 0.202 -1.972 -0.920 1.139 ----- RESID 93 (Y): 3.004 0.095 0.077 -0.644 0.480 0.628 RESID 94 (H): 6.069 0.102 ----- -0.712 -1.287 0.254 RESID 95 (H): 2.529 0.048 ----- -1.031 -1.336 -0.183 RESID 96 (H): ----- -0.177 0.255 -1.265 -1.749 ----- RESID 97 (D): 5.685 -0.481 ----- 0.129 -2.356 -0.125 RESID 98 (P): ----- -0.263 1.031 0.879 -0.584 ----- RESID 99 (D): 1.694 0.032 1.358 0.289 -0.671 -0.095 RESID 100 (G): -3.387 ----- 0.888 1.058 ----- -0.294 RESID 101 (G): -1.658 ----- 0.645 1.361 ----- 0.238 RESID 102 (E): -1.768 -0.118 -0.385 1.296 -0.091 -0.138 RESID 103 (G): -0.931 ----- 0.587 1.179 ----- -0.190 RESID 104 (G): -2.834 ----- 1.371 1.199 ----- 0.302 RESID 105 (G): 0.749 ----- 0.404 0.870 ----- -0.040 RESID 106 (E): -0.955 -0.397 -0.262 2.310 -1.628 -0.216 RESID 107 (G): -1.808 ----- -0.171 -0.287 ----- -0.466 RESID 108 (I): -0.331 0.251 -0.155 0.942 -0.215 0.221 RESID 109 (D): 2.245 -0.084 -1.949 -0.612 -0.107 -0.263 RESID 110 (R): -1.724 -0.075 -2.062 0.859 -0.148 0.330 RESID 111 (L): -1.255 -0.117 ----- 0.502 0.058 0.195 RESID 112 (C): -0.649 -0.118 0.820 1.662 0.693 0.760 RESID 113 (L): -2.900 0.318 1.045 0.051 0.210 -0.181 RESID 114 (M): 3.551 0.084 0.911 0.263 -0.384 0.584 RESID 115 (A): -0.501 -0.032 -1.485 0.750 0.360 1.143 RESID 116 (F): -2.257 0.143 0.931 0.686 -0.851 0.408 RESID 117 (S): 1.585 0.048 -0.004 1.255 ----- 0.052 RESID 118 (V): 1.728 -0.127 1.879 1.890 -0.036 0.961 RESID 119 (F): 3.230 -0.166 ----- 0.207 0.241 0.519 RESID 120 (T): ----- -0.225 0.662 1.986 ----- ----- RESID 121 (I): -3.683 -0.135 -0.915 0.039 -0.356 0.724 RESID 122 (I): 0.739 -0.125 -0.344 2.690 1.220 -0.539 RESID 123 (C): -2.780 0.626 1.125 0.644 0.184 0.638 RESID 124 (T): -0.038 -0.160 ----- 1.914 ----- 0.311 RESID 125 (I): 0.102 -0.196 ----- 3.512 0.982 0.534 RESID 126 (G): -3.446 ----- -0.446 -0.747 ----- 0.549 RESID 127 (I): 1.833 0.102 -0.311 -0.614 0.120 0.204 RESID 128 (L): 0.847 0.160 -1.357 -0.341 0.053 1.072 RESID 129 (M): 0.689 -0.160 -2.219 0.828 ----- 0.353 RESID 130 (S): -2.945 0.100 -0.534 -0.978 0.222 -0.210 RESID 131 (A): 2.693 -0.077 ----- 0.347 -1.232 0.343 RESID 132 (P): ----- -0.174 0.273 1.481 -1.028 ----- RESID 133 (N): -4.385 -0.176 -1.428 0.308 -0.538 -0.491 RESID 134 (F): -0.997 0.293 0.119 -1.256 -0.017 -0.202 RESID 135 (V): 3.262 -0.291 0.490 1.607 -1.699 0.087 RESID 136 (E): -0.922 -0.302 0.258 0.135 -3.245 -0.497 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 120 Average Difference: 0.330 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 132 Average Difference: 0.048 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 100 Average Difference: 0.147 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 132 Average Difference: -0.486 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 103 Average Difference: -0.013 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 120 Average Difference: -0.194 +/- 0.435 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.031 119.031 120.864 -1.833 RESID 5 (E): HA 4.023 4.023 3.983 0.040 RESID 5 (E): C 178.676 178.676 178.156 0.520 RESID 5 (E): CA 59.308 59.308 59.153 0.155 RESID 5 (E): CB 29.905 29.905 29.105 0.800 RESID 5 (E): H 7.978 7.978 8.662 -0.684 RESID 6 (E): N 118.528 118.528 120.167 -1.639 RESID 6 (E): HA 4.033 4.033 4.054 -0.021 RESID 6 (E): C 178.335 178.335 177.642 0.693 RESID 6 (E): CA 59.526 59.526 58.863 0.663 RESID 6 (E): CB 29.739 29.739 29.215 0.524 RESID 6 (E): H 8.159 8.159 8.535 -0.376 RESID 7 (L): N 119.046 119.046 120.717 -1.671 RESID 7 (L): HA 4.019 4.019 4.165 -0.146 RESID 7 (L): C 178.172 178.172 178.746 -0.574 RESID 7 (L): CA 58.024 58.024 57.771 0.253 RESID 7 (L): CB 41.907 41.907 42.222 -0.315 RESID 7 (L): H 7.859 7.859 7.761 0.098 RESID 8 (Y): N 117.575 117.575 117.601 -0.026 RESID 8 (Y): HA 4.097 4.097 4.184 -0.087 RESID 8 (Y): C 177.996 177.996 177.852 0.144 RESID 8 (Y): CA 60.965 60.965 61.254 -0.289 RESID 8 (Y): CB 38.223 38.223 37.986 0.237 RESID 8 (Y): H 7.983 7.983 8.173 -0.190 RESID 9 (Y): N 119.102 119.102 120.525 -1.423 RESID 9 (Y): HA 4.131 4.131 4.096 0.035 RESID 9 (Y): C 178.111 178.111 177.952 0.159 RESID 9 (Y): CA 61.429 61.429 61.771 -0.342 RESID 9 (Y): CB 38.322 38.322 38.504 -0.182 RESID 9 (Y): H 8.262 8.262 8.004 0.258 RESID 10 (G): N 105.758 105.758 106.155 -0.397 RESID 10 (G): C 175.281 175.281 175.863 -0.582 RESID 10 (G): CA 47.308 47.308 46.965 0.343 RESID 10 (G): H 8.395 8.395 7.938 0.457 RESID 11 (L): N 121.046 121.046 122.554 -1.508 RESID 11 (L): HA 4.029 4.029 3.843 0.186 RESID 11 (L): C 177.943 177.943 178.135 -0.192 RESID 11 (L): CA 58.259 58.259 57.562 0.697 RESID 11 (L): CB 41.896 41.896 41.836 0.060 RESID 11 (L): H 8.496 8.496 7.447 1.049 RESID 12 (N): N 115.257 115.257 117.050 -1.793 RESID 12 (N): HA 4.351 4.351 4.357 -0.006 RESID 12 (N): C 175.617 175.617 177.266 -1.649 RESID 12 (N): CA 56.044 56.044 55.654 0.390 RESID 12 (N): CB 39.643 39.643 38.360 1.283 RESID 12 (N): H 7.867 7.867 7.720 0.147 RESID 13 (L): N 115.485 115.485 117.618 -2.133 RESID 13 (L): HA 4.381 4.381 4.189 0.192 RESID 13 (L): C 177.603 177.603 178.265 -0.662 RESID 13 (L): CA 56.297 56.297 56.634 -0.337 RESID 13 (L): CB 42.221 42.221 42.338 -0.117 RESID 13 (L): H 7.405 7.405 7.395 0.010 RESID 14 (L): N 121.588 121.588 121.324 0.264 RESID 14 (L): HA 4.229 4.229 4.236 -0.007 RESID 14 (L): CA 56.314 56.314 57.470 -1.156 RESID 14 (L): CB 42.156 42.156 41.585 0.571 RESID 14 (L): H 8.152 8.152 7.746 0.406 RESID 15 (I): N 124.062 124.062 121.692 2.370 RESID 15 (I): HA 3.505 3.505 3.804 -0.299 RESID 15 (I): CA 65.938 65.938 67.157 -1.219 RESID 15 (I): CB 37.441 37.441 35.108 2.333 RESID 15 (I): H 8.053 8.053 7.903 0.150 RESID 16 (P): HA 4.110 4.110 4.341 -0.231 RESID 16 (P): C 177.481 177.481 179.077 -1.596 RESID 16 (P): CA 66.636 66.636 65.803 0.833 RESID 16 (P): CB 31.007 31.007 31.148 -0.141 RESID 17 (C): N 113.246 113.246 117.986 -4.740 RESID 17 (C): HA 3.931 3.931 4.056 -0.124 RESID 17 (C): C 177.471 177.471 177.120 0.351 RESID 17 (C): CA 64.467 64.467 64.891 -0.423 RESID 17 (C): CB 26.898 26.898 26.913 -0.015 RESID 17 (C): H 7.212 7.212 7.717 -0.505 RESID 18 (V): N 121.584 121.584 119.734 1.850 RESID 18 (V): HA 3.549 3.549 3.835 -0.286 RESID 18 (V): CA 66.975 66.975 66.292 0.683 RESID 18 (V): CB 31.769 31.769 32.071 -0.302 RESID 18 (V): H 8.430 8.430 8.082 0.348 RESID 19 (L): N 121.697 121.697 121.676 0.021 RESID 19 (L): HA 3.958 3.958 3.953 0.005 RESID 19 (L): C 178.109 178.109 178.347 -0.238 RESID 19 (L): CA 58.271 58.271 58.264 0.007 RESID 19 (L): CB 41.971 41.971 41.710 0.261 RESID 19 (L): H 8.236 8.236 7.596 0.640 RESID 20 (I): N 116.592 116.592 118.648 -2.056 RESID 20 (I): HA 3.617 3.617 3.480 0.137 RESID 20 (I): C 176.990 176.990 178.047 -1.057 RESID 20 (I): CA 65.162 65.162 65.691 -0.529 RESID 20 (I): CB 37.441 37.441 37.315 0.126 RESID 20 (I): H 8.316 8.316 8.415 -0.099 RESID 21 (S): N 115.835 115.835 115.496 0.339 RESID 21 (S): HA 4.054 4.054 3.891 0.163 RESID 21 (S): C 176.114 176.114 176.432 -0.318 RESID 21 (S): CA 63.600 63.600 62.093 1.507 RESID 21 (S): H 7.764 7.764 7.701 0.063 RESID 22 (A): N 122.587 122.587 124.448 -1.861 RESID 22 (A): HA 3.957 3.957 4.049 -0.092 RESID 22 (A): CA 56.071 56.071 54.983 1.088 RESID 22 (A): CB 18.245 18.245 18.232 0.013 RESID 22 (A): H 8.242 8.242 7.781 0.461 RESID 23 (L): HA 3.934 3.934 3.934 -0.000 RESID 23 (L): CA 58.245 58.245 57.800 0.445 RESID 24 (A): N 119.601 119.601 121.108 -1.507 RESID 24 (A): HA 3.945 3.945 4.131 -0.186 RESID 24 (A): C 178.759 178.759 179.400 -0.641 RESID 24 (A): CA 55.452 55.452 54.723 0.729 RESID 24 (A): CB 18.309 18.309 18.411 -0.102 RESID 24 (A): H 8.324 8.324 8.188 0.136 RESID 25 (L): N 116.470 116.470 120.723 -4.253 RESID 25 (L): HA 3.955 3.955 3.757 0.198 RESID 25 (L): C 178.370 178.370 178.475 -0.105 RESID 25 (L): CA 58.173 58.173 57.805 0.368 RESID 25 (L): CB 41.952 41.952 41.893 0.059 RESID 25 (L): H 8.063 8.063 7.841 0.222 RESID 26 (L): N 112.846 112.846 118.364 -5.518 RESID 26 (L): HA 4.048 4.048 4.024 0.024 RESID 26 (L): C 178.264 178.264 178.763 -0.499 RESID 26 (L): CA 58.232 58.232 58.204 0.028 RESID 26 (L): CB 42.116 42.116 41.950 0.166 RESID 26 (L): H 8.096 8.096 7.553 0.543 RESID 27 (V): N 114.825 114.825 117.744 -2.919 RESID 27 (V): HA 3.560 3.560 3.798 -0.238 RESID 27 (V): CA 66.180 66.180 64.966 1.214 RESID 27 (V): CB 31.662 31.662 31.523 0.139 RESID 27 (V): H 7.901 7.901 7.808 0.093 RESID 28 (F): N 116.056 116.056 118.431 -2.375 RESID 28 (F): HA 4.268 4.268 4.159 0.109 RESID 28 (F): C 176.498 176.498 177.080 -0.582 RESID 28 (F): CA 60.731 60.731 61.489 -0.758 RESID 28 (F): CB 38.365 38.365 38.730 -0.365 RESID 28 (F): H 7.951 7.951 7.808 0.143 RESID 29 (L): N 116.753 116.753 116.367 0.386 RESID 29 (L): HA 4.335 4.335 4.195 0.140 RESID 29 (L): C 176.971 176.971 176.582 0.389 RESID 29 (L): CA 55.598 55.598 57.137 -1.539 RESID 29 (L): CB 41.956 41.956 42.605 -0.649 RESID 29 (L): H 7.923 7.923 7.647 0.276 RESID 30 (L): N 119.945 119.945 118.096 1.849 RESID 30 (L): HA 4.419 4.419 4.761 -0.342 RESID 30 (L): CA 54.251 54.251 51.478 2.773 RESID 30 (L): CB 41.985 41.985 41.859 0.126 RESID 30 (L): H 7.463 7.463 7.150 0.313 RESID 31 (P): HA 4.483 4.483 4.331 0.152 RESID 31 (P): C 176.353 176.353 175.328 1.025 RESID 31 (P): CA 63.133 63.133 62.426 0.707 RESID 31 (P): CB 31.189 31.189 31.005 0.184 RESID 32 (A): N 123.652 123.652 127.090 -3.438 RESID 32 (A): HA 4.242 4.242 4.393 -0.151 RESID 32 (A): C 177.196 177.196 175.925 1.271 RESID 32 (A): CA 52.857 52.857 50.726 2.131 RESID 32 (A): CB 19.335 19.335 21.676 -2.341 RESID 32 (A): H 8.195 8.195 7.767 0.428 RESID 33 (D): N 118.001 118.001 123.352 -5.351 RESID 33 (D): HA 4.553 4.553 4.698 -0.145 RESID 33 (D): C 176.625 176.625 175.955 0.670 RESID 33 (D): CA 54.352 54.352 53.401 0.951 RESID 33 (D): CB 41.214 41.214 39.007 2.207 RESID 33 (D): H 8.239 8.239 8.753 -0.514 RESID 34 (S): N 115.720 115.720 114.130 1.590 RESID 34 (S): HA 4.293 4.293 4.584 -0.291 RESID 34 (S): C 175.478 175.478 175.404 0.074 RESID 34 (S): CA 60.288 60.288 58.944 1.344 RESID 34 (S): CB 63.500 63.500 65.081 -1.581 RESID 34 (S): H 8.172 8.172 7.751 0.421 RESID 35 (G): N 109.872 109.872 108.651 1.221 RESID 35 (G): C 175.245 175.245 174.789 0.456 RESID 35 (G): CA 46.463 46.463 45.778 0.685 RESID 35 (G): H 8.473 8.473 7.861 0.612 RESID 36 (E): N 121.668 121.668 122.484 -0.816 RESID 36 (E): HA 4.185 4.185 4.030 0.155 RESID 36 (E): CA 58.361 58.361 59.074 -0.713 RESID 36 (E): CB 29.664 29.664 29.296 0.368 RESID 36 (E): H 8.240 8.240 8.612 -0.372 RESID 37 (K): N 124.380 124.380 119.902 4.478 RESID 37 (K): HA 3.934 3.934 4.000 -0.066 RESID 37 (K): CA 58.205 58.205 59.121 -0.916 RESID 37 (K): CB 31.843 31.843 31.936 -0.093 RESID 37 (K): H 8.433 8.433 7.518 0.915 RESID 38 (I): N 116.747 116.747 117.101 -0.354 RESID 38 (I): HA 3.696 3.696 3.757 -0.061 RESID 38 (I): CA 64.800 64.800 64.467 0.333 RESID 38 (I): CB 37.774 37.774 37.584 0.190 RESID 38 (I): H 8.249 8.249 7.612 0.637 RESID 39 (S): N 115.805 115.805 116.501 -0.696 RESID 39 (S): HA 4.027 4.027 4.191 -0.164 RESID 39 (S): C 176.123 176.123 176.701 -0.578 RESID 39 (S): CA 63.514 63.514 62.019 1.495 RESID 39 (S): H 8.136 8.136 7.779 0.356 RESID 40 (L): N 121.327 121.327 119.987 1.340 RESID 40 (L): HA 3.966 3.966 4.237 -0.271 RESID 40 (L): C 178.392 178.392 178.956 -0.564 RESID 40 (L): CA 58.256 58.256 57.091 1.165 RESID 40 (L): CB 41.909 41.909 41.513 0.396 RESID 40 (L): H 8.228 8.228 7.816 0.412 RESID 41 (G): N 107.044 107.044 108.724 -1.680 RESID 41 (G): CA 48.005 48.005 47.480 0.526 RESID 41 (G): H 8.482 8.482 8.015 0.467 RESID 42 (I): HA 3.661 3.661 4.031 -0.370 RESID 42 (I): CA 65.217 65.217 63.784 1.433 RESID 43 (T): N 117.322 117.322 118.487 -1.165 RESID 43 (T): HA 3.625 3.625 3.950 -0.325 RESID 43 (T): C 175.995 175.995 176.680 -0.685 RESID 43 (T): CA 68.666 68.666 67.966 0.700 RESID 43 (T): H 8.011 8.011 7.524 0.487 RESID 44 (V): N 123.833 123.833 119.748 4.085 RESID 44 (V): HA 3.569 3.569 3.728 -0.159 RESID 44 (V): C 178.191 178.191 177.149 1.042 RESID 44 (V): CA 67.248 67.248 65.394 1.854 RESID 44 (V): CB 31.576 31.576 30.643 0.933 RESID 44 (V): H 8.278 8.278 8.091 0.187 RESID 45 (L): N 118.865 118.865 121.212 -2.347 RESID 45 (L): HA 4.048 4.048 4.017 0.031 RESID 45 (L): C 180.075 180.075 178.531 1.544 RESID 45 (L): CA 58.717 58.717 58.240 0.476 RESID 45 (L): CB 41.974 41.974 41.959 0.015 RESID 45 (L): H 8.038 8.038 7.301 0.737 RESID 46 (L): N 120.099 120.099 118.340 1.759 RESID 46 (L): HA 3.982 3.982 3.981 0.001 RESID 46 (L): C 178.433 178.433 178.826 -0.393 RESID 46 (L): CA 58.396 58.396 57.794 0.602 RESID 46 (L): CB 41.968 41.968 41.759 0.209 RESID 46 (L): H 8.887 8.887 8.355 0.532 RESID 47 (S): N 115.346 115.346 114.499 0.847 RESID 47 (S): HA 4.046 4.046 4.263 -0.217 RESID 47 (S): CA 63.653 63.653 61.461 2.192 RESID 47 (S): CB 63.274 63.274 62.910 0.364 RESID 47 (S): H 8.128 8.128 7.901 0.227 RESID 48 (L): HA 3.956 3.956 4.174 -0.218 RESID 48 (L): C 178.008 178.008 178.488 -0.480 RESID 48 (L): CA 58.397 58.397 57.875 0.522 RESID 48 (L): CB 41.888 41.888 41.894 -0.006 RESID 49 (T): N 115.799 115.799 114.220 1.579 RESID 49 (T): HA 3.725 3.725 4.122 -0.397 RESID 49 (T): C 175.952 175.952 176.950 -0.998 RESID 49 (T): CA 68.782 68.782 66.569 2.213 RESID 49 (T): H 8.267 8.267 7.678 0.589 RESID 50 (V): N 118.667 118.667 120.435 -1.768 RESID 50 (V): HA 3.511 3.511 3.754 -0.243 RESID 50 (V): C 177.285 177.285 177.730 -0.445 RESID 50 (V): CA 67.360 67.360 66.618 0.742 RESID 50 (V): CB 31.662 31.662 31.724 -0.062 RESID 50 (V): H 8.178 8.178 7.506 0.672 RESID 51 (F): N 118.529 118.529 119.793 -1.264 RESID 51 (F): HA 4.150 4.150 4.220 -0.070 RESID 51 (F): C 177.051 177.051 177.549 -0.498 RESID 51 (F): CA 61.907 61.907 61.383 0.524 RESID 51 (F): H 8.255 8.255 8.042 0.213 RESID 52 (M): N 116.331 116.331 119.622 -3.291 RESID 52 (M): HA 4.128 4.128 3.368 0.760 RESID 52 (M): C 178.115 178.115 177.973 0.142 RESID 52 (M): CA 58.882 58.882 58.879 0.003 RESID 52 (M): CB 31.930 31.930 32.346 -0.416 RESID 52 (M): H 8.408 8.408 8.658 -0.250 RESID 53 (L): N 119.984 119.984 119.776 0.208 RESID 53 (L): HA 3.975 3.975 3.980 -0.005 RESID 53 (L): C 178.244 178.244 179.239 -0.995 RESID 53 (L): CA 58.144 58.144 58.193 -0.049 RESID 53 (L): CB 42.116 42.116 41.058 1.058 RESID 53 (L): H 8.099 8.099 7.667 0.432 RESID 54 (L): N 118.145 118.145 119.827 -1.682 RESID 54 (L): HA 3.978 3.978 3.953 0.025 RESID 54 (L): C 178.026 178.026 178.623 -0.597 RESID 54 (L): CA 58.259 58.259 58.512 -0.253 RESID 54 (L): CB 42.116 42.116 41.740 0.376 RESID 54 (L): H 8.040 8.040 7.353 0.687 RESID 55 (V): N 117.236 117.236 114.945 2.291 RESID 55 (V): HA 3.422 3.422 3.630 -0.208 RESID 55 (V): C 177.370 177.370 177.353 0.017 RESID 55 (V): CA 66.793 66.793 65.862 0.931 RESID 55 (V): CB 31.930 31.930 30.963 0.967 RESID 55 (V): H 8.061 8.061 7.407 0.654 RESID 56 (A): N 119.488 119.488 120.568 -1.080 RESID 56 (A): HA 3.953 3.953 4.119 -0.166 RESID 56 (A): C 178.769 178.769 178.440 0.329 RESID 56 (A): CA 54.712 54.712 54.108 0.604 RESID 56 (A): CB 18.659 18.659 18.426 0.233 RESID 56 (A): H 7.961 7.961 8.087 -0.126 RESID 57 (E): N 113.390 113.390 119.404 -6.014 RESID 57 (E): HA 4.263 4.263 4.095 0.168 RESID 57 (E): C 177.300 177.300 178.331 -1.031 RESID 57 (E): CA 57.203 57.203 58.748 -1.545 RESID 57 (E): CB 29.578 29.578 29.616 -0.038 RESID 57 (E): H 7.618 7.618 7.571 0.047 RESID 58 (I): N 113.877 113.877 113.215 0.662 RESID 58 (I): HA 4.176 4.176 4.023 0.153 RESID 58 (I): C 175.556 175.556 176.675 -1.119 RESID 58 (I): CA 61.911 61.911 62.827 -0.916 RESID 58 (I): CB 38.515 38.515 38.730 -0.214 RESID 58 (I): H 7.676 7.676 7.454 0.222 RESID 59 (M): N 120.029 120.029 119.824 0.205 RESID 59 (M): HA 4.567 4.567 4.925 -0.358 RESID 59 (M): CA 54.317 54.317 52.194 2.123 RESID 59 (M): CB 33.005 33.005 33.879 -0.874 RESID 59 (M): H 7.640 7.640 7.525 0.115 RESID 60 (P): HA 4.465 4.465 4.645 -0.180 RESID 60 (P): C 176.874 176.874 176.827 0.047 RESID 60 (P): CA 63.525 63.525 62.483 1.042 RESID 60 (P): CB 31.232 31.232 32.571 -1.339 RESID 61 (S): N 115.199 115.199 115.204 -0.005 RESID 61 (S): HA 4.476 4.476 4.657 -0.181 RESID 61 (S): C 174.979 174.979 174.085 0.894 RESID 61 (S): CA 58.527 58.527 58.034 0.493 RESID 61 (S): CB 63.554 63.554 62.894 0.660 RESID 61 (S): H 8.313 8.313 8.468 -0.155 RESID 62 (T): N 114.342 114.342 119.035 -4.693 RESID 62 (T): HA 4.407 4.407 4.481 -0.074 RESID 62 (T): C 174.765 174.765 175.458 -0.693 RESID 62 (T): CA 61.995 61.995 62.238 -0.243 RESID 62 (T): H 8.023 8.023 8.005 0.018 RESID 63 (S): N 116.548 116.548 117.403 -0.855 RESID 63 (S): HA 4.404 4.404 4.484 -0.080 RESID 63 (S): C 174.351 174.351 175.308 -0.957 RESID 63 (S): CA 58.748 58.748 59.884 -1.136 RESID 63 (S): CB 63.992 63.992 63.363 0.629 RESID 63 (S): H 8.190 8.190 8.068 0.122 RESID 64 (D): N 121.604 121.604 122.334 -0.730 RESID 64 (D): HA 4.504 4.504 4.479 0.025 RESID 64 (D): C 176.016 176.016 176.767 -0.751 RESID 64 (D): CA 54.587 54.587 55.150 -0.563 RESID 64 (D): CB 41.293 41.293 40.783 0.510 RESID 64 (D): H 8.166 8.166 8.091 0.075 RESID 65 (S): N 114.720 114.720 111.146 3.574 RESID 65 (S): HA 4.429 4.429 4.122 0.307 RESID 65 (S): C 174.398 174.398 173.196 1.202 RESID 65 (S): CA 58.612 58.612 59.551 -0.939 RESID 65 (S): CB 63.992 63.992 62.520 1.472 RESID 65 (S): H 8.022 8.022 8.199 -0.177 RESID 66 (S): N 117.939 117.939 115.153 2.786 RESID 66 (S): HA 4.684 4.684 4.723 -0.039 RESID 66 (S): CA 57.401 57.401 56.613 0.788 RESID 66 (S): CB 64.027 64.027 64.113 -0.086 RESID 66 (S): H 8.149 8.149 8.002 0.147 RESID 67 (P): HA 4.373 4.373 4.634 -0.261 RESID 67 (P): C 177.094 177.094 176.629 0.465 RESID 67 (P): CA 63.920 63.920 62.796 1.124 RESID 67 (P): CB 31.275 31.275 31.481 -0.206 RESID 68 (S): N 115.315 115.315 120.523 -5.208 RESID 68 (S): HA 4.437 4.437 4.372 0.065 RESID 68 (S): C 175.206 175.206 175.988 -0.782 RESID 68 (S): CA 58.830 58.830 60.149 -1.319 RESID 68 (S): CB 63.768 63.768 63.727 0.041 RESID 68 (S): H 8.083 8.083 8.376 -0.293 RESID 69 (I): N 122.021 122.021 123.634 -1.613 RESID 69 (I): HA 3.947 3.947 4.181 -0.234 RESID 69 (I): C 177.493 177.493 176.866 0.627 RESID 69 (I): CA 64.525 64.525 63.037 1.488 RESID 69 (I): CB 37.602 37.602 37.864 -0.262 RESID 69 (I): H 8.452 8.452 8.357 0.095 RESID 70 (A): N 122.217 122.217 122.168 0.049 RESID 70 (A): HA 3.964 3.964 3.943 0.021 RESID 70 (A): C 179.564 179.564 179.573 -0.009 RESID 70 (A): CA 55.603 55.603 55.380 0.223 RESID 70 (A): CB 18.255 18.255 17.867 0.388 RESID 70 (A): H 8.286 8.286 8.703 -0.417 RESID 71 (Q): N 116.578 116.578 117.520 -0.942 RESID 71 (Q): HA 3.954 3.954 4.136 -0.182 RESID 71 (Q): CA 59.229 59.229 58.486 0.743 RESID 71 (Q): CB 28.648 28.648 28.773 -0.125 RESID 71 (Q): H 7.934 7.934 7.996 -0.062 RESID 72 (Y): N 120.219 120.219 121.364 -1.145 RESID 72 (Y): HA 4.191 4.191 4.219 -0.028 RESID 72 (Y): C 179.414 179.414 178.309 1.105 RESID 72 (Y): CA 61.653 61.653 61.455 0.198 RESID 72 (Y): CB 38.376 38.376 38.465 -0.089 RESID 72 (Y): H 8.240 8.240 7.484 0.756 RESID 73 (F): N 118.274 118.274 118.135 0.139 RESID 73 (F): HA 4.168 4.168 4.242 -0.074 RESID 73 (F): C 177.647 177.647 177.642 0.005 RESID 73 (F): CA 61.315 61.315 61.824 -0.509 RESID 73 (F): CB 38.365 38.365 39.220 -0.855 RESID 73 (F): H 8.366 8.366 9.030 -0.664 RESID 74 (A): N 121.474 121.474 120.505 0.969 RESID 74 (A): HA 3.861 3.861 4.025 -0.164 RESID 74 (A): C 179.197 179.197 179.329 -0.132 RESID 74 (A): CA 55.902 55.902 55.292 0.610 RESID 74 (A): CB 18.689 18.689 18.120 0.569 RESID 74 (A): H 8.576 8.576 7.802 0.774 RESID 75 (S): N 111.824 111.824 112.455 -0.631 RESID 75 (S): HA 4.009 4.009 4.159 -0.150 RESID 75 (S): CA 63.448 63.448 61.358 2.090 RESID 75 (S): H 8.232 8.232 8.216 0.016 RESID 76 (T): N 115.733 115.733 119.442 -3.709 RESID 76 (T): HA 3.444 3.444 4.099 -0.655 RESID 76 (T): C 176.476 176.476 176.613 -0.137 RESID 76 (T): CA 67.971 67.971 66.464 1.507 RESID 76 (T): H 8.184 8.184 7.201 0.983 RESID 77 (M): N 119.747 119.747 121.026 -1.279 RESID 77 (M): HA 4.054 4.054 4.125 -0.071 RESID 77 (M): CA 59.326 59.326 59.439 -0.113 RESID 77 (M): CB 31.995 31.995 32.438 -0.443 RESID 77 (M): H 8.169 8.169 7.591 0.578 RESID 78 (I): N 119.328 119.328 120.261 -0.933 RESID 78 (I): HA 3.478 3.478 3.697 -0.219 RESID 78 (I): CA 65.845 65.845 65.457 0.388 RESID 78 (I): CB 37.387 37.387 37.766 -0.379 RESID 78 (I): H 8.203 8.203 7.509 0.694 RESID 79 (I): N 119.686 119.686 119.669 0.017 RESID 79 (I): HA 3.686 3.686 3.799 -0.113 RESID 79 (I): C 178.115 178.115 177.932 0.183 RESID 79 (I): CA 66.007 66.007 64.475 1.532 RESID 79 (I): CB 37.386 37.386 38.181 -0.795 RESID 79 (I): H 8.162 8.162 7.401 0.761 RESID 80 (V): N 118.126 118.126 119.568 -1.442 RESID 80 (V): HA 3.675 3.675 3.752 -0.077 RESID 80 (V): CA 67.149 67.149 66.815 0.334 RESID 80 (V): CB 31.511 31.511 31.035 0.476 RESID 80 (V): H 8.425 8.425 8.410 0.015 RESID 81 (G): N 107.212 107.212 108.600 -1.388 RESID 81 (G): C 174.948 174.948 176.566 -1.618 RESID 81 (G): CA 48.004 48.004 47.495 0.509 RESID 81 (G): H 8.672 8.672 8.602 0.070 RESID 82 (L): N 120.130 120.130 120.228 -0.098 RESID 82 (L): HA 4.027 4.027 4.272 -0.245 RESID 82 (L): C 178.413 178.413 178.948 -0.535 RESID 82 (L): CA 58.221 58.221 56.749 1.472 RESID 82 (L): CB 42.275 42.275 41.025 1.250 RESID 82 (L): H 8.692 8.692 7.762 0.930 RESID 83 (S): N 115.749 115.749 115.035 0.714 RESID 83 (S): HA 4.034 4.034 4.322 -0.288 RESID 83 (S): CA 63.693 63.693 61.129 2.564 RESID 83 (S): H 8.132 8.132 7.632 0.500 RESID 84 (V): N 121.493 121.493 120.346 1.147 RESID 84 (V): HA 3.558 3.558 4.278 -0.720 RESID 84 (V): CA 67.677 67.677 64.113 3.564 RESID 84 (V): H 8.689 8.689 8.300 0.389 RESID 85 (V): N 116.720 116.720 120.424 -3.704 RESID 85 (V): HA 3.441 3.441 3.906 -0.465 RESID 85 (V): C 177.476 177.476 177.154 0.322 RESID 85 (V): CA 67.544 67.544 65.672 1.871 RESID 85 (V): CB 31.383 31.383 32.071 -0.688 RESID 85 (V): H 8.454 8.454 7.678 0.776 RESID 86 (V): N 118.694 118.694 118.266 0.428 RESID 86 (V): HA 3.358 3.358 3.868 -0.510 RESID 86 (V): C 177.915 177.915 177.329 0.586 RESID 86 (V): CA 67.618 67.618 65.167 2.451 RESID 86 (V): CB 31.823 31.823 31.314 0.509 RESID 86 (V): H 7.899 7.899 7.524 0.375 RESID 87 (T): N 115.939 115.939 113.222 2.717 RESID 87 (T): HA 3.614 3.614 4.043 -0.429 RESID 87 (T): C 175.144 175.144 176.465 -1.321 RESID 87 (T): CA 68.841 68.841 65.759 3.082 RESID 87 (T): H 7.771 7.771 7.523 0.248 RESID 88 (V): N 119.727 119.727 118.844 0.883 RESID 88 (V): HA 3.510 3.510 3.796 -0.286 RESID 88 (V): C 177.125 177.125 177.030 0.095 RESID 88 (V): CA 67.571 67.571 65.566 2.005 RESID 88 (V): CB 31.587 31.587 31.578 0.009 RESID 88 (V): H 8.106 8.106 7.366 0.740 RESID 89 (I): N 119.106 119.106 120.296 -1.190 RESID 89 (I): HA 3.971 3.971 3.701 0.270 RESID 89 (I): C 177.874 177.874 177.772 0.102 RESID 89 (I): CA 64.454 64.454 65.142 -0.688 RESID 89 (I): CB 37.881 37.881 37.987 -0.106 RESID 89 (I): H 8.406 8.406 7.219 1.187 RESID 90 (V): N 118.919 118.919 118.006 0.913 RESID 90 (V): HA 3.825 3.825 3.694 0.131 RESID 90 (V): CA 64.469 64.469 65.506 -1.037 RESID 90 (V): H 8.144 8.144 7.669 0.475 RESID 91 (L): N 120.214 120.214 120.888 -0.674 RESID 91 (L): HA 4.276 4.276 3.936 0.340 RESID 91 (L): CA 56.450 56.450 57.706 -1.256 RESID 91 (L): CB 42.156 42.156 41.400 0.756 RESID 91 (L): H 8.103 8.103 7.372 0.731 RESID 92 (Q): HA 4.218 4.218 3.914 0.303 RESID 92 (Q): C 175.901 175.901 178.014 -2.113 RESID 92 (Q): CA 57.581 57.581 58.640 -1.059 RESID 92 (Q): CB 29.610 29.610 28.469 1.141 RESID 93 (Y): N 119.718 119.718 117.328 2.390 RESID 93 (Y): HA 4.349 4.349 4.141 0.208 RESID 93 (Y): C 176.629 176.629 176.606 0.023 RESID 93 (Y): CA 59.972 59.972 60.894 -0.922 RESID 93 (Y): CB 39.004 39.004 38.588 0.416 RESID 93 (Y): H 8.100 8.100 7.480 0.620 RESID 94 (H): N 122.371 122.371 115.421 6.950 RESID 94 (H): HA 4.572 4.572 4.592 -0.020 RESID 94 (H): CA 56.222 56.222 54.611 1.611 RESID 94 (H): CB 29.778 29.778 30.806 -1.028 RESID 94 (H): H 8.060 8.060 7.398 0.662 RESID 95 (H): N 121.349 121.349 118.660 2.689 RESID 95 (H): HA 4.550 4.550 4.782 -0.232 RESID 95 (H): CA 56.096 56.096 56.119 -0.023 RESID 95 (H): CB 29.769 29.769 29.340 0.429 RESID 95 (H): H 8.232 8.232 8.530 -0.298 RESID 96 (H): HA 4.558 4.558 4.777 -0.219 RESID 96 (H): C 173.576 173.576 173.707 -0.131 RESID 96 (H): CA 55.461 55.461 56.545 -1.084 RESID 96 (H): CB 29.778 29.778 31.915 -2.137 RESID 97 (D): N 123.696 123.696 124.470 -0.774 RESID 97 (D): HA 4.826 4.826 4.850 -0.024 RESID 97 (D): CA 52.867 52.867 55.452 -2.585 RESID 97 (D): CB 41.132 41.132 40.960 0.172 RESID 97 (D): H 8.285 8.285 8.452 -0.167 RESID 98 (P): HA 4.370 4.370 4.407 -0.037 RESID 98 (P): C 176.796 176.796 176.212 0.584 RESID 98 (P): CA 64.012 64.012 63.698 0.314 RESID 98 (P): CB 31.823 31.823 32.141 -0.318 RESID 99 (D): N 119.137 119.137 118.814 0.323 RESID 99 (D): HA 4.601 4.601 4.852 -0.251 RESID 99 (D): C 176.763 176.763 175.653 1.110 RESID 99 (D): CA 54.341 54.341 53.914 0.427 RESID 99 (D): CB 41.050 41.050 43.687 -2.637 RESID 99 (D): H 8.259 8.259 7.816 0.443 RESID 100 (G): N 108.744 108.744 108.898 -0.154 RESID 100 (G): C 175.056 175.056 173.154 1.902 RESID 100 (G): CA 45.867 45.867 44.923 0.944 RESID 100 (G): H 8.155 8.155 8.493 -0.338 RESID 101 (G): N 108.800 108.800 106.637 2.163 RESID 101 (G): C 174.526 174.526 173.629 0.897 RESID 101 (G): CA 45.784 45.784 45.624 0.160 RESID 101 (G): H 8.317 8.317 8.180 0.137 RESID 102 (E): N 120.334 120.334 119.249 1.085 RESID 102 (E): HA 4.295 4.295 4.325 -0.030 RESID 102 (E): C 177.160 177.160 176.928 0.232 RESID 102 (E): CA 56.936 56.936 56.377 0.559 RESID 102 (E): CB 30.003 30.003 30.207 -0.204 RESID 102 (E): H 8.355 8.355 8.472 -0.117 RESID 103 (G): N 109.395 109.395 109.044 0.351 RESID 103 (G): C 174.905 174.905 174.231 0.674 RESID 103 (G): CA 45.673 45.673 45.551 0.122 RESID 103 (G): H 8.446 8.446 8.009 0.437 RESID 104 (G): N 108.542 108.542 110.545 -2.003 RESID 104 (G): C 174.905 174.905 173.185 1.720 RESID 104 (G): CA 45.641 45.641 45.354 0.287 RESID 104 (G): H 8.235 8.235 7.715 0.520 RESID 105 (G): N 108.542 108.542 109.991 -1.449 RESID 105 (G): C 174.526 174.526 173.519 1.007 RESID 105 (G): CA 45.653 45.653 44.877 0.776 RESID 105 (G): H 8.235 8.235 8.000 0.235 RESID 106 (E): N 120.310 120.310 123.647 -3.337 RESID 106 (E): HA 4.251 4.251 4.571 -0.320 RESID 106 (E): C 177.363 177.363 176.583 0.780 RESID 106 (E): CA 57.441 57.441 54.887 2.554 RESID 106 (E): CB 29.610 29.610 31.111 -1.501 RESID 106 (E): H 8.380 8.380 8.269 0.111 RESID 107 (G): N 108.339 108.339 113.668 -5.329 RESID 107 (G): C 175.755 175.755 175.375 0.380 RESID 107 (G): CA 46.427 46.427 46.994 -0.567 RESID 107 (G): H 8.317 8.317 8.884 -0.567 RESID 108 (I): N 120.595 120.595 121.737 -1.142 RESID 108 (I): HA 3.949 3.949 3.643 0.306 RESID 108 (I): C 176.816 176.816 177.553 -0.737 RESID 108 (I): CA 65.522 65.522 64.537 0.985 RESID 108 (I): CB 37.484 37.484 37.801 -0.317 RESID 108 (I): H 8.099 8.099 7.958 0.141 RESID 109 (D): N 121.592 121.592 118.385 3.207 RESID 109 (D): HA 4.317 4.317 4.434 -0.117 RESID 109 (D): C 176.972 176.972 178.326 -1.354 RESID 109 (D): CA 57.157 57.157 57.985 -0.828 RESID 109 (D): CB 39.868 39.868 40.093 -0.225 RESID 109 (D): H 8.234 8.234 8.586 -0.352 RESID 110 (R): N 118.062 118.062 120.046 -1.984 RESID 110 (R): HA 4.014 4.014 4.083 -0.069 RESID 110 (R): C 176.625 176.625 178.501 -1.876 RESID 110 (R): CA 59.739 59.739 59.097 0.641 RESID 110 (R): CB 30.115 30.115 30.225 -0.110 RESID 110 (R): H 7.788 7.788 7.426 0.362 RESID 111 (L): N 120.157 120.157 120.573 -0.416 RESID 111 (L): HA 3.941 3.941 3.994 -0.053 RESID 111 (L): CA 58.442 58.442 58.483 -0.041 RESID 111 (L): CB 41.974 41.974 41.836 0.138 RESID 111 (L): H 7.966 7.966 7.841 0.125 RESID 112 (C): N 116.886 116.886 117.766 -0.880 RESID 112 (C): HA 4.047 4.047 3.937 0.110 RESID 112 (C): C 177.817 177.817 176.945 0.872 RESID 112 (C): CA 64.614 64.614 64.931 -0.317 RESID 112 (C): CB 27.053 27.053 27.472 -0.419 RESID 112 (C): H 8.405 8.405 7.554 0.851 RESID 113 (L): N 119.564 119.564 120.050 -0.486 RESID 113 (L): HA 4.059 4.059 3.635 0.424 RESID 113 (L): C 179.889 179.889 178.884 1.005 RESID 113 (L): CA 58.510 58.510 58.197 0.313 RESID 113 (L): CB 41.909 41.909 41.352 0.557 RESID 113 (L): H 8.165 8.165 7.404 0.761 RESID 114 (M): N 120.780 120.780 118.650 2.130 RESID 114 (M): HA 4.058 4.058 3.890 0.168 RESID 114 (M): C 178.998 178.998 178.087 0.911 RESID 114 (M): CA 59.512 59.512 59.238 0.274 RESID 114 (M): CB 31.952 31.952 32.568 -0.616 RESID 114 (M): H 8.487 8.487 8.272 0.215 RESID 115 (A): N 121.292 121.292 120.819 0.473 RESID 115 (A): HA 3.991 3.991 3.972 0.019 RESID 115 (A): C 177.967 177.967 179.148 -1.181 RESID 115 (A): CA 55.595 55.595 55.103 0.492 RESID 115 (A): CB 18.239 18.239 17.794 0.445 RESID 115 (A): H 8.650 8.650 7.986 0.664 RESID 116 (F): N 116.448 116.448 118.499 -2.051 RESID 116 (F): HA 4.160 4.160 4.140 0.020 RESID 116 (F): C 178.156 178.156 177.330 0.826 RESID 116 (F): CA 61.427 61.427 60.718 0.709 RESID 116 (F): CB 38.386 38.386 39.171 -0.785 RESID 116 (F): H 8.643 8.643 7.296 1.347 RESID 117 (S): N 117.735 117.735 115.436 2.299 RESID 117 (S): HA 4.106 4.106 4.139 -0.033 RESID 117 (S): C 176.592 176.592 176.711 -0.119 RESID 117 (S): CA 63.216 63.216 61.932 1.284 RESID 117 (S): H 7.820 7.820 7.842 -0.022 RESID 118 (V): N 123.351 123.351 121.541 1.810 RESID 118 (V): HA 3.589 3.589 3.783 -0.194 RESID 118 (V): C 178.998 178.998 177.519 1.479 RESID 118 (V): CA 67.572 67.572 65.309 2.263 RESID 118 (V): CB 31.791 31.791 31.154 0.637 RESID 118 (V): H 8.564 8.564 7.457 1.107 RESID 119 (F): N 121.439 121.439 118.319 3.120 RESID 119 (F): HA 4.031 4.031 4.163 -0.132 RESID 119 (F): CA 61.672 61.672 61.478 0.194 RESID 119 (F): CB 38.397 38.397 37.925 0.472 RESID 119 (F): H 8.683 8.683 8.124 0.559 RESID 120 (T): HA 3.727 3.727 3.941 -0.214 RESID 120 (T): C 176.743 176.743 175.996 0.747 RESID 120 (T): CA 68.301 68.301 66.658 1.643 RESID 121 (I): N 118.724 118.724 122.370 -3.646 RESID 121 (I): HA 3.587 3.587 3.768 -0.181 RESID 121 (I): C 176.625 176.625 177.593 -0.968 RESID 121 (I): CA 65.501 65.501 65.419 0.082 RESID 121 (I): CB 37.452 37.452 37.880 -0.428 RESID 121 (I): H 8.021 8.021 7.314 0.707 RESID 122 (I): N 119.435 119.435 119.132 0.303 RESID 122 (I): HA 3.620 3.620 3.795 -0.174 RESID 122 (I): C 177.540 177.540 177.946 -0.406 RESID 122 (I): CA 65.522 65.522 62.995 2.527 RESID 122 (I): CB 37.441 37.441 36.226 1.215 RESID 122 (I): H 7.894 7.894 8.725 -0.831 RESID 123 (C): N 116.809 116.809 119.596 -2.787 RESID 123 (C): HA 3.885 3.885 3.495 0.390 RESID 123 (C): C 177.425 177.425 176.274 1.151 RESID 123 (C): CA 64.121 64.121 62.069 2.053 RESID 123 (C): CB 26.940 26.940 26.654 0.286 RESID 123 (C): H 8.206 8.206 7.558 0.648 RESID 124 (T): N 115.712 115.712 115.831 -0.119 RESID 124 (T): HA 3.710 3.710 3.898 -0.188 RESID 124 (T): CA 68.236 68.236 66.587 1.649 RESID 124 (T): H 7.901 7.901 7.459 0.442 RESID 125 (I): N 118.755 118.755 118.460 0.295 RESID 125 (I): HA 3.717 3.717 3.966 -0.249 RESID 125 (I): CA 65.759 65.759 63.483 2.276 RESID 125 (I): CB 37.623 37.623 37.547 0.076 RESID 125 (I): H 7.939 7.939 7.426 0.512 RESID 126 (G): N 105.948 105.948 109.377 -3.429 RESID 126 (G): C 175.794 175.794 175.915 -0.121 RESID 126 (G): CA 46.427 46.427 47.057 -0.630 RESID 126 (G): H 8.383 8.383 7.375 1.008 RESID 127 (I): N 120.859 120.859 119.172 1.687 RESID 127 (I): HA 3.959 3.959 4.330 -0.371 RESID 127 (I): C 177.090 177.090 177.554 -0.464 RESID 127 (I): CA 63.120 63.120 63.452 -0.332 RESID 127 (I): CB 37.742 37.742 38.071 -0.329 RESID 127 (I): H 8.095 8.095 8.043 0.052 RESID 128 (L): N 122.601 122.601 122.878 -0.277 RESID 128 (L): HA 4.118 4.118 4.188 -0.070 RESID 128 (L): C 178.269 178.269 177.730 0.539 RESID 128 (L): CA 57.521 57.521 57.510 0.011 RESID 128 (L): CB 42.130 42.130 42.011 0.119 RESID 128 (L): H 8.373 8.373 7.535 0.838 RESID 129 (M): N 116.856 116.856 117.497 -0.641 RESID 129 (M): HA 4.117 4.117 4.356 -0.239 RESID 129 (M): C 176.393 176.393 178.022 -1.629 RESID 129 (M): CA 57.183 57.183 57.220 -0.037 RESID 129 (M): H 7.992 7.992 7.852 0.140 RESID 130 (S): N 112.314 112.314 114.568 -2.254 RESID 130 (S): HA 4.407 4.407 4.454 -0.047 RESID 130 (S): C 173.598 173.598 174.920 -1.322 RESID 130 (S): CA 59.453 59.453 59.669 -0.216 RESID 130 (S): CB 63.992 63.992 64.047 -0.055 RESID 130 (S): H 7.511 7.511 8.104 -0.593 RESID 131 (A): N 124.666 124.666 123.595 1.071 RESID 131 (A): HA 4.471 4.471 4.749 -0.278 RESID 131 (A): CA 51.231 51.231 49.380 1.851 RESID 131 (A): CB 18.419 18.419 19.419 -1.000 RESID 131 (A): H 7.704 7.704 7.554 0.150 RESID 132 (P): HA 4.401 4.401 4.529 -0.128 RESID 132 (P): C 176.530 176.530 175.975 0.555 RESID 132 (P): CA 64.164 64.164 62.146 2.018 RESID 132 (P): CB 31.192 31.192 31.992 -0.800 RESID 133 (N): N 114.774 114.774 122.587 -7.813 RESID 133 (N): HA 4.534 4.534 4.667 -0.133 RESID 133 (N): C 175.456 175.456 174.055 1.401 RESID 133 (N): CA 54.058 54.058 53.155 0.903 RESID 133 (N): CB 38.435 38.435 38.664 -0.229 RESID 133 (N): H 8.180 8.180 8.404 -0.224 RESID 134 (F): N 118.679 118.679 125.122 -6.443 RESID 134 (F): HA 4.538 4.538 4.673 -0.135 RESID 134 (F): C 175.080 175.080 175.074 0.006 RESID 134 (F): CA 58.653 58.653 57.067 1.586 RESID 134 (F): CB 39.594 39.594 39.374 0.220 RESID 134 (F): H 7.953 7.953 8.184 -0.231 RESID 135 (V): N 115.300 115.300 120.254 -4.954 RESID 135 (V): HA 4.063 4.063 3.795 0.269 RESID 135 (V): C 174.837 174.837 174.885 -0.048 RESID 135 (V): CA 62.330 62.330 63.244 -0.914 RESID 135 (V): CB 32.947 32.947 30.829 2.118 RESID 135 (V): H 7.556 7.556 8.193 -0.637 RESID 136 (E): N 121.084 121.084 126.739 -5.655 RESID 136 (E): HA 4.281 4.281 4.596 -0.315 RESID 136 (E): C 174.971 174.971 174.743 0.228 RESID 136 (E): CA 56.302 56.302 55.337 0.965 RESID 136 (E): CB 29.836 29.836 33.226 -3.390 RESID 136 (E): H 7.851 7.851 8.381 -0.530 N HA C CA CB H RESID 6 (E): -1.639 -0.021 0.693 0.663 0.524 -0.376 RESID 7 (L): -1.671 -0.146 -0.574 0.253 -0.315 0.098 RESID 8 (Y): -0.026 -0.087 0.144 -0.289 0.237 -0.190 RESID 9 (Y): -1.423 0.035 0.159 -0.342 -0.182 0.258 RESID 10 (G): -0.397 ----- -0.582 0.343 ----- 0.457 RESID 11 (L): -1.508 0.186 -0.192 0.697 0.060 1.049 RESID 12 (N): -1.793 -0.006 -1.649 0.390 1.283 0.147 RESID 13 (L): -2.133 0.192 -0.662 -0.337 -0.117 0.010 RESID 14 (L): 0.264 -0.007 ----- -1.156 0.571 0.406 RESID 15 (I): 2.370 -0.299 ----- -1.219 2.333 0.150 RESID 16 (P): ----- -0.231 -1.596 0.833 -0.141 ----- RESID 17 (C): -4.740 -0.124 0.351 -0.423 -0.015 -0.505 RESID 18 (V): 1.850 -0.286 ----- 0.683 -0.302 0.348 RESID 19 (L): 0.021 0.005 -0.238 0.007 0.261 0.640 RESID 20 (I): -2.056 0.137 -1.057 -0.529 0.126 -0.099 RESID 21 (S): 0.339 0.163 -0.318 1.507 ----- 0.063 RESID 22 (A): -1.861 -0.092 ----- 1.088 0.013 0.461 RESID 23 (L): ----- -0.000 ----- 0.445 ----- ----- RESID 24 (A): -1.507 -0.186 -0.641 0.729 -0.102 0.136 RESID 25 (L): -4.253 0.198 -0.105 0.368 0.059 0.222 RESID 26 (L): -5.518 0.024 -0.499 0.028 0.166 0.543 RESID 27 (V): -2.919 -0.238 ----- 1.214 0.139 0.093 RESID 28 (F): -2.375 0.109 -0.582 -0.758 -0.365 0.143 RESID 29 (L): 0.386 0.140 0.389 -1.539 -0.649 0.276 RESID 30 (L): 1.849 -0.342 ----- 2.773 0.126 0.313 RESID 31 (P): ----- 0.152 1.025 0.707 0.184 ----- RESID 32 (A): -3.438 -0.151 1.271 2.131 -2.341 0.428 RESID 33 (D): -5.351 -0.145 0.670 0.951 2.207 -0.514 RESID 34 (S): 1.590 -0.291 0.074 1.344 -1.581 0.421 RESID 35 (G): 1.221 ----- 0.456 0.685 ----- 0.612 RESID 36 (E): -0.816 0.155 ----- -0.713 0.368 -0.372 RESID 37 (K): 4.478 -0.066 ----- -0.916 -0.093 0.915 RESID 38 (I): -0.354 -0.061 ----- 0.333 0.190 0.637 RESID 39 (S): -0.696 -0.164 -0.578 1.495 ----- 0.356 RESID 40 (L): 1.340 -0.271 -0.564 1.165 0.396 0.412 RESID 41 (G): -1.680 ----- ----- 0.526 ----- 0.467 RESID 42 (I): ----- -0.370 ----- 1.433 ----- ----- RESID 43 (T): -1.165 -0.325 -0.685 0.700 ----- 0.487 RESID 44 (V): 4.085 -0.159 1.042 1.854 0.933 0.187 RESID 45 (L): -2.347 0.031 1.544 0.476 0.015 0.737 RESID 46 (L): 1.759 0.001 -0.393 0.602 0.209 0.532 RESID 47 (S): 0.847 -0.217 ----- 2.192 0.364 0.227 RESID 48 (L): ----- -0.218 -0.480 0.522 -0.006 ----- RESID 49 (T): 1.579 -0.397 -0.998 2.213 ----- 0.589 RESID 50 (V): -1.768 -0.243 -0.445 0.742 -0.062 0.672 RESID 51 (F): -1.264 -0.070 -0.498 0.524 ----- 0.213 RESID 52 (M): -3.291 0.760 0.142 0.003 -0.416 -0.250 RESID 53 (L): 0.208 -0.005 -0.995 -0.049 1.058 0.432 RESID 54 (L): -1.682 0.025 -0.597 -0.253 0.376 0.687 RESID 55 (V): 2.291 -0.208 0.017 0.931 0.967 0.654 RESID 56 (A): -1.080 -0.166 0.329 0.604 0.233 -0.126 RESID 57 (E): -6.014 0.168 -1.031 -1.545 -0.038 0.047 RESID 58 (I): 0.662 0.153 -1.119 -0.916 -0.214 0.222 RESID 59 (M): 0.205 -0.358 ----- 2.123 -0.874 0.115 RESID 60 (P): ----- -0.180 0.047 1.042 -1.339 ----- RESID 61 (S): -0.005 -0.181 0.894 0.493 0.660 -0.155 RESID 62 (T): -4.693 -0.074 -0.693 -0.243 ----- 0.018 RESID 63 (S): -0.855 -0.080 -0.957 -1.136 0.629 0.122 RESID 64 (D): -0.730 0.025 -0.751 -0.563 0.510 0.075 RESID 65 (S): 3.574 0.307 1.202 -0.939 1.472 -0.177 RESID 66 (S): 2.786 -0.039 ----- 0.788 -0.086 0.147 RESID 67 (P): ----- -0.261 0.465 1.124 -0.206 ----- RESID 68 (S): -5.208 0.065 -0.782 -1.319 0.041 -0.293 RESID 69 (I): -1.613 -0.234 0.627 1.488 -0.262 0.095 RESID 70 (A): 0.049 0.021 -0.009 0.223 0.388 -0.417 RESID 71 (Q): -0.942 -0.182 ----- 0.743 -0.125 -0.062 RESID 72 (Y): -1.145 -0.028 1.105 0.198 -0.089 0.756 RESID 73 (F): 0.139 -0.074 0.005 -0.509 -0.855 -0.664 RESID 74 (A): 0.969 -0.164 -0.132 0.610 0.569 0.774 RESID 75 (S): -0.631 -0.150 ----- 2.090 ----- 0.016 RESID 76 (T): -3.709 -0.655 -0.137 1.507 ----- 0.983 RESID 77 (M): -1.279 -0.071 ----- -0.113 -0.443 0.578 RESID 78 (I): -0.933 -0.219 ----- 0.388 -0.379 0.694 RESID 79 (I): 0.017 -0.113 0.183 1.532 -0.795 0.761 RESID 80 (V): -1.442 -0.077 ----- 0.334 0.476 0.015 RESID 81 (G): -1.388 ----- -1.618 0.509 ----- 0.070 RESID 82 (L): -0.098 -0.245 -0.535 1.472 1.250 0.930 RESID 83 (S): 0.714 -0.288 ----- 2.564 ----- 0.500 RESID 84 (V): 1.147 -0.720 ----- 3.564 ----- 0.389 RESID 85 (V): -3.704 -0.465 0.322 1.871 -0.688 0.776 RESID 86 (V): 0.428 -0.510 0.586 2.451 0.509 0.375 RESID 87 (T): 2.717 -0.429 -1.321 3.082 ----- 0.248 RESID 88 (V): 0.883 -0.286 0.095 2.005 0.009 0.740 RESID 89 (I): -1.190 0.270 0.102 -0.688 -0.106 1.187 RESID 90 (V): 0.913 0.131 ----- -1.037 ----- 0.475 RESID 91 (L): -0.674 0.340 ----- -1.256 0.756 0.731 RESID 92 (Q): ----- 0.303 -2.113 -1.059 1.141 ----- RESID 93 (Y): 2.390 0.208 0.023 -0.922 0.416 0.620 RESID 94 (H): 6.950 -0.020 ----- 1.611 -1.028 0.662 RESID 95 (H): 2.689 -0.232 ----- -0.023 0.429 -0.298 RESID 96 (H): ----- -0.219 -0.131 -1.084 -2.137 ----- RESID 97 (D): -0.774 -0.024 ----- -2.585 0.172 -0.167 RESID 98 (P): ----- -0.037 0.584 0.314 -0.318 ----- RESID 99 (D): 0.323 -0.251 1.110 0.427 -2.637 0.443 RESID 100 (G): -0.154 ----- 1.902 0.944 ----- -0.338 RESID 101 (G): 2.163 ----- 0.897 0.160 ----- 0.137 RESID 102 (E): 1.085 -0.030 0.232 0.559 -0.204 -0.117 RESID 103 (G): 0.351 ----- 0.674 0.122 ----- 0.437 RESID 104 (G): -2.003 ----- 1.720 0.287 ----- 0.520 RESID 105 (G): -1.449 ----- 1.007 0.776 ----- 0.235 RESID 106 (E): -3.337 -0.320 0.780 2.554 -1.501 0.111 RESID 107 (G): -5.329 ----- 0.380 -0.567 ----- -0.567 RESID 108 (I): -1.142 0.306 -0.737 0.985 -0.317 0.141 RESID 109 (D): 3.207 -0.117 -1.354 -0.828 -0.225 -0.352 RESID 110 (R): -1.984 -0.069 -1.876 0.641 -0.110 0.362 RESID 111 (L): -0.416 -0.053 ----- -0.041 0.138 0.125 RESID 112 (C): -0.880 0.110 0.872 -0.317 -0.419 0.851 RESID 113 (L): -0.486 0.424 1.005 0.313 0.557 0.761 RESID 114 (M): 2.130 0.168 0.911 0.274 -0.616 0.215 RESID 115 (A): 0.473 0.019 -1.181 0.492 0.445 0.664 RESID 116 (F): -2.051 0.020 0.826 0.709 -0.785 1.347 RESID 117 (S): 2.299 -0.033 -0.119 1.284 ----- -0.022 RESID 118 (V): 1.810 -0.194 1.479 2.263 0.637 1.107 RESID 119 (F): 3.120 -0.132 ----- 0.194 0.472 0.559 RESID 120 (T): ----- -0.214 0.747 1.643 ----- ----- RESID 121 (I): -3.646 -0.181 -0.968 0.082 -0.428 0.707 RESID 122 (I): 0.303 -0.174 -0.406 2.527 1.215 -0.831 RESID 123 (C): -2.787 0.390 1.151 2.053 0.286 0.648 RESID 124 (T): -0.119 -0.188 ----- 1.649 ----- 0.442 RESID 125 (I): 0.295 -0.249 ----- 2.276 0.076 0.512 RESID 126 (G): -3.429 ----- -0.121 -0.630 ----- 1.008 RESID 127 (I): 1.687 -0.371 -0.464 -0.332 -0.329 0.052 RESID 128 (L): -0.277 -0.070 0.539 0.011 0.119 0.838 RESID 129 (M): -0.641 -0.239 -1.629 -0.037 ----- 0.140 RESID 130 (S): -2.254 -0.047 -1.322 -0.216 -0.055 -0.593 RESID 131 (A): 1.071 -0.278 ----- 1.851 -1.000 0.150 RESID 132 (P): ----- -0.128 0.555 2.018 -0.800 ----- RESID 133 (N): -7.813 -0.133 1.401 0.903 -0.229 -0.224 RESID 134 (F): -6.443 -0.135 0.006 1.586 0.220 -0.231 RESID 135 (V): -4.954 0.269 -0.048 -0.914 2.118 -0.637 RESID 136 (E): -5.655 -0.315 0.228 0.965 -3.390 -0.530 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 120 Average Difference: 0.690 +/- 2.454 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 132 Average Difference: 0.077 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 100 Average Difference: 0.030 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 132 Average Difference: -0.535 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 103 Average Difference: -0.002 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 120 Average Difference: -0.261 +/- 0.444 ppm