For BMRB entry 25757: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 119.320 -2.587 RESID 9 (I): HA 3.757 3.757 4.423 -0.666 RESID 9 (I): C 177.828 177.828 177.460 0.368 RESID 9 (I): CA 65.604 65.604 62.274 3.330 RESID 9 (I): CB 37.598 37.598 37.388 0.210 RESID 9 (I): H 7.366 7.366 8.105 -0.739 RESID 10 (A): N 121.080 121.080 123.799 -2.719 RESID 10 (A): HA 4.075 4.075 4.096 -0.021 RESID 10 (A): C 180.921 180.921 179.009 1.912 RESID 10 (A): CA 55.603 55.603 55.394 0.209 RESID 10 (A): CB 17.984 17.984 17.487 0.497 RESID 10 (A): H 8.039 8.039 8.383 -0.344 RESID 11 (E): N 119.580 119.580 118.227 1.353 RESID 11 (E): HA 4.089 4.089 3.954 0.135 RESID 11 (E): C 179.561 179.561 178.933 0.628 RESID 11 (E): CA 59.885 59.885 58.915 0.970 RESID 11 (E): CB 29.463 29.463 28.511 0.952 RESID 11 (E): H 7.741 7.741 8.819 -1.078 RESID 12 (F): N 118.509 118.509 119.983 -1.474 RESID 12 (F): HA 4.826 4.826 4.546 0.280 RESID 12 (F): C 179.000 179.000 178.509 0.491 RESID 12 (F): CA 60.164 60.164 59.949 0.215 RESID 12 (F): CB 38.110 38.110 38.328 -0.218 RESID 12 (F): H 8.470 8.470 7.071 1.399 RESID 13 (K): N 123.523 123.523 119.336 4.187 RESID 13 (K): HA 4.026 4.026 4.099 -0.073 RESID 13 (K): C 179.260 179.260 179.544 -0.284 RESID 13 (K): CA 60.164 60.164 59.760 0.404 RESID 13 (K): CB 31.833 31.833 31.889 -0.056 RESID 13 (K): H 9.171 9.171 8.381 0.790 RESID 14 (E): N 120.415 120.415 119.385 1.030 RESID 14 (E): HA 4.095 4.095 4.288 -0.193 RESID 14 (E): C 179.851 179.851 178.793 1.058 RESID 14 (E): CA 59.586 59.586 59.069 0.517 RESID 14 (E): CB 29.561 29.561 29.577 -0.016 RESID 14 (E): H 7.822 7.822 8.439 -0.617 RESID 15 (A): N 122.143 122.143 122.635 -0.492 RESID 15 (A): HA 4.130 4.130 4.199 -0.069 RESID 15 (A): C 178.222 178.222 178.862 -0.640 RESID 15 (A): CA 55.190 55.190 55.180 0.010 RESID 15 (A): CB 18.502 18.502 18.769 -0.267 RESID 15 (A): H 8.244 8.244 7.987 0.257 RESID 16 (F): N 119.809 119.809 117.562 2.247 RESID 16 (F): HA 4.012 4.012 4.109 -0.097 RESID 16 (F): C 177.444 177.444 176.415 1.029 RESID 16 (F): CA 62.064 62.064 59.627 2.437 RESID 16 (F): CB 39.432 39.432 40.495 -1.063 RESID 16 (F): H 8.891 8.891 8.304 0.587 RESID 17 (S): N 112.631 112.631 117.318 -4.687 RESID 17 (S): HA 4.034 4.034 3.897 0.137 RESID 17 (S): C 174.675 174.675 176.200 -1.525 RESID 17 (S): CA 61.507 61.507 61.693 -0.186 RESID 17 (S): CB 63.414 63.414 63.529 -0.115 RESID 17 (S): H 7.910 7.910 8.411 -0.501 RESID 18 (L): N 120.614 120.614 117.891 2.723 RESID 18 (L): HA 4.012 4.012 4.253 -0.241 RESID 18 (L): C 177.366 177.366 178.001 -0.635 RESID 18 (L): CA 57.386 57.386 57.272 0.114 RESID 18 (L): CB 41.595 41.595 41.896 -0.301 RESID 18 (L): H 7.423 7.423 8.044 -0.621 RESID 19 (F): N 114.602 114.602 119.421 -4.819 RESID 19 (F): C 176.961 176.961 176.392 0.569 RESID 19 (F): CA 59.484 59.484 60.524 -1.040 RESID 19 (F): CB 40.769 40.769 39.280 1.489 RESID 19 (F): H 7.254 7.254 7.296 -0.042 RESID 22 (D): HA 4.575 4.575 4.584 -0.009 RESID 22 (D): CA 52.648 52.648 54.275 -1.627 RESID 22 (D): CB 40.010 40.010 40.749 -0.739 RESID 23 (G): N 108.244 108.244 108.055 0.189 RESID 23 (G): C 175.188 175.188 174.961 0.227 RESID 23 (G): CA 47.403 47.403 46.183 1.220 RESID 23 (G): H 7.555 7.555 8.243 -0.688 RESID 24 (D): N 120.667 120.667 119.962 0.705 RESID 24 (D): HA 4.469 4.469 4.628 -0.159 RESID 24 (D): C 177.457 177.457 177.869 -0.412 RESID 24 (D): CA 53.792 53.792 53.499 0.293 RESID 24 (D): CB 40.516 40.516 41.705 -1.189 RESID 24 (D): H 8.397 8.397 8.274 0.123 RESID 25 (G): N 112.989 112.989 108.801 4.188 RESID 25 (G): C 173.639 173.639 173.402 0.237 RESID 25 (G): CA 45.501 45.501 45.225 0.276 RESID 25 (G): H 10.592 10.592 8.185 2.407 RESID 26 (T): N 112.948 112.948 112.759 0.189 RESID 26 (T): HA 5.282 5.282 5.070 0.212 RESID 26 (T): C 172.853 172.853 172.687 0.166 RESID 26 (T): CA 59.817 59.817 61.525 -1.708 RESID 26 (T): CB 72.465 72.465 71.413 1.052 RESID 26 (T): H 8.121 8.121 8.290 -0.169 RESID 27 (I): N 127.195 127.195 122.824 4.371 RESID 27 (I): HA 4.913 4.913 4.776 0.137 RESID 27 (I): C 176.091 176.091 174.747 1.344 RESID 27 (I): CA 60.765 60.765 60.304 0.461 RESID 27 (I): CB 39.705 39.705 41.921 -2.216 RESID 27 (I): H 9.867 9.867 8.591 1.276 RESID 28 (T): N 116.655 116.655 119.626 -2.971 RESID 28 (T): HA 4.790 4.790 4.817 -0.027 RESID 28 (T): C 176.696 176.696 176.349 0.347 RESID 28 (T): CA 59.590 59.590 59.240 0.350 RESID 28 (T): CB 72.457 72.457 70.463 1.994 RESID 28 (T): H 8.457 8.457 8.300 0.157 RESID 29 (T): N 111.878 111.878 115.175 -3.297 RESID 29 (T): HA 4.188 4.188 3.975 0.213 RESID 29 (T): C 177.399 177.399 176.233 1.166 RESID 29 (T): CA 66.386 66.386 66.163 0.223 RESID 29 (T): CB 67.726 67.726 68.683 -0.957 RESID 29 (T): H 9.211 9.211 8.945 0.266 RESID 30 (K): N 121.140 121.140 121.689 -0.549 RESID 30 (K): HA 4.077 4.077 3.938 0.139 RESID 30 (K): C 179.793 179.793 178.671 1.122 RESID 30 (K): CA 59.292 59.292 59.418 -0.126 RESID 30 (K): CB 32.447 32.447 32.014 0.433 RESID 30 (K): H 7.580 7.580 7.640 -0.060 RESID 31 (E): N 121.865 121.865 119.516 2.349 RESID 31 (E): HA 3.994 3.994 3.873 0.121 RESID 31 (E): C 179.355 179.355 178.850 0.505 RESID 31 (E): CA 59.633 59.633 60.045 -0.413 RESID 31 (E): CB 29.852 29.852 29.416 0.436 RESID 31 (E): H 7.708 7.708 7.607 0.101 RESID 32 (L): N 120.597 120.597 117.380 3.217 RESID 32 (L): HA 4.116 4.116 3.903 0.213 RESID 32 (L): C 178.885 178.885 179.052 -0.167 RESID 32 (L): CA 58.361 58.361 58.224 0.137 RESID 32 (L): CB 43.036 43.036 40.962 2.074 RESID 32 (L): H 8.688 8.688 7.627 1.061 RESID 33 (G): N 104.837 104.837 107.638 -2.801 RESID 33 (G): C 175.123 175.123 176.088 -0.965 RESID 33 (G): CA 48.247 48.247 47.511 0.737 RESID 33 (G): H 8.694 8.694 8.519 0.175 RESID 34 (T): N 117.631 117.631 118.591 -0.960 RESID 34 (T): HA 3.899 3.899 4.034 -0.135 RESID 34 (T): C 176.951 176.951 176.579 0.372 RESID 34 (T): CA 67.234 67.234 66.511 0.723 RESID 34 (T): CB 68.863 68.863 68.514 0.349 RESID 34 (T): H 7.960 7.960 7.997 -0.037 RESID 35 (V): N 121.659 121.659 122.004 -0.345 RESID 35 (V): HA 3.517 3.517 3.635 -0.118 RESID 35 (V): C 178.265 178.265 177.136 1.129 RESID 35 (V): CA 66.675 66.675 65.343 1.332 RESID 35 (V): CB 31.293 31.293 30.602 0.691 RESID 35 (V): H 7.358 7.358 8.154 -0.796 RESID 36 (M): N 117.456 117.456 115.932 1.524 RESID 36 (M): C 179.088 179.088 178.659 0.429 RESID 36 (M): CA 60.477 60.477 58.401 2.076 RESID 36 (M): CB 32.443 32.443 32.968 -0.525 RESID 36 (M): H 8.194 8.194 8.006 0.188 RESID 37 (R): CA 59.147 59.147 58.850 0.297 RESID 37 (R): CB 30.350 30.350 30.117 0.233 RESID 38 (S): HA 4.085 4.085 4.340 -0.255 RESID 38 (S): C 173.788 173.788 174.367 -0.579 RESID 38 (S): CA 61.617 61.617 59.912 1.705 RESID 38 (S): CB 62.943 62.943 63.146 -0.203 RESID 39 (L): N 119.003 119.003 120.234 -1.231 RESID 39 (L): HA 4.494 4.494 4.458 0.036 RESID 39 (L): C 176.470 176.470 177.251 -0.781 RESID 39 (L): CA 53.679 53.679 52.974 0.705 RESID 39 (L): CB 41.514 41.514 41.167 0.347 RESID 39 (L): H 7.230 7.230 7.341 -0.111 RESID 40 (G): N 105.026 105.026 107.646 -2.620 RESID 40 (G): C 174.322 174.322 173.878 0.444 RESID 40 (G): CA 46.215 46.215 45.430 0.785 RESID 40 (G): H 7.698 7.698 7.756 -0.058 RESID 41 (Q): N 117.929 117.929 118.796 -0.867 RESID 41 (Q): C 174.557 174.557 174.429 0.128 RESID 41 (Q): CB 30.844 30.844 30.919 -0.075 RESID 41 (Q): H 7.866 7.866 7.550 0.316 RESID 43 (P): HA 4.736 4.736 4.572 0.164 RESID 43 (P): C 177.805 177.805 175.973 1.832 RESID 43 (P): CA 62.505 62.505 62.901 -0.396 RESID 43 (P): CB 32.162 32.162 32.529 -0.367 RESID 44 (T): N 113.167 113.167 114.191 -1.024 RESID 44 (T): HA 4.684 4.684 4.566 0.118 RESID 44 (T): C 175.139 175.139 175.772 -0.633 RESID 44 (T): CA 60.556 60.556 59.848 0.708 RESID 44 (T): CB 71.064 71.064 71.766 -0.702 RESID 44 (T): H 8.798 8.798 7.621 1.177 RESID 45 (E): N 120.673 120.673 120.755 -0.082 RESID 45 (E): HA 3.991 3.991 3.985 0.006 RESID 45 (E): C 178.940 178.940 178.724 0.216 RESID 45 (E): CA 59.901 59.901 59.935 -0.034 RESID 45 (E): CB 29.029 29.029 29.284 -0.255 RESID 45 (E): H 8.812 8.812 8.966 -0.154 RESID 46 (A): N 120.576 120.576 121.337 -0.761 RESID 46 (A): HA 3.967 3.967 4.068 -0.101 RESID 46 (A): C 180.290 180.290 179.743 0.547 RESID 46 (A): CA 54.919 54.919 55.265 -0.346 RESID 46 (A): CB 18.161 18.161 18.311 -0.150 RESID 46 (A): H 8.276 8.276 8.420 -0.144 RESID 47 (E): N 116.104 116.104 118.640 -2.536 RESID 47 (E): HA 4.000 4.000 4.040 -0.040 RESID 47 (E): C 180.224 180.224 179.171 1.053 RESID 47 (E): CA 58.931 58.931 59.425 -0.494 RESID 47 (E): CB 29.989 29.989 29.360 0.629 RESID 47 (E): H 7.425 7.425 7.811 -0.387 RESID 48 (L): N 120.425 120.425 120.066 0.359 RESID 48 (L): HA 4.050 4.050 3.955 0.095 RESID 48 (L): C 178.551 178.551 179.067 -0.516 RESID 48 (L): CA 57.839 57.839 58.138 -0.299 RESID 48 (L): CB 42.569 42.569 41.395 1.174 RESID 48 (L): H 8.121 8.121 7.775 0.346 RESID 49 (Q): N 118.372 118.372 118.711 -0.339 RESID 49 (Q): HA 3.762 3.762 3.793 -0.031 RESID 49 (Q): C 178.567 178.567 177.993 0.574 RESID 49 (Q): CA 58.863 58.863 59.401 -0.538 RESID 49 (Q): CB 28.242 28.242 28.453 -0.211 RESID 49 (Q): H 8.302 8.302 8.440 -0.138 RESID 50 (D): N 119.992 119.992 120.277 -0.285 RESID 50 (D): HA 4.360 4.360 4.382 -0.022 RESID 50 (D): C 178.600 178.600 178.420 0.180 RESID 50 (D): CA 57.703 57.703 56.946 0.757 RESID 50 (D): CB 40.467 40.467 40.815 -0.348 RESID 50 (D): H 8.150 8.150 8.244 -0.094 RESID 51 (M): N 119.238 119.238 119.072 0.166 RESID 51 (M): HA 3.981 3.981 3.977 0.004 RESID 51 (M): C 179.006 179.006 178.936 0.070 RESID 51 (M): CA 59.443 59.443 59.592 -0.149 RESID 51 (M): CB 33.380 33.380 32.765 0.615 RESID 51 (M): H 7.844 7.844 7.973 -0.129 RESID 52 (I): N 118.161 118.161 118.455 -0.294 RESID 52 (I): HA 3.478 3.478 3.703 -0.225 RESID 52 (I): C 177.847 177.847 178.850 -1.003 RESID 52 (I): CA 64.995 64.995 64.192 0.803 RESID 52 (I): CB 37.123 37.123 36.685 0.438 RESID 52 (I): H 7.686 7.686 8.306 -0.620 RESID 53 (N): N 117.884 117.884 117.679 0.205 RESID 53 (N): HA 4.365 4.365 4.487 -0.122 RESID 53 (N): C 177.515 177.515 177.841 -0.326 RESID 53 (N): CA 56.207 56.207 55.927 0.280 RESID 53 (N): CB 38.078 38.078 38.668 -0.590 RESID 53 (N): H 8.713 8.713 8.309 0.404 RESID 54 (E): N 116.178 116.178 117.598 -1.420 RESID 54 (E): HA 3.989 3.989 4.360 -0.371 RESID 54 (E): C 177.557 177.557 177.520 0.037 RESID 54 (E): CA 58.990 58.990 57.694 1.296 RESID 54 (E): CB 30.463 30.463 30.435 0.028 RESID 54 (E): H 7.530 7.530 8.062 -0.532 RESID 55 (V): N 107.164 107.164 111.371 -4.207 RESID 55 (V): HA 4.522 4.522 4.330 0.192 RESID 55 (V): C 175.602 175.602 174.373 1.229 RESID 55 (V): CA 60.352 60.352 60.552 -0.200 RESID 55 (V): CB 32.603 32.603 31.644 0.959 RESID 55 (V): H 7.175 7.175 7.644 -0.469 RESID 56 (D): N 122.126 122.126 121.429 0.697 RESID 56 (D): HA 4.599 4.599 5.101 -0.502 RESID 56 (D): C 176.182 176.182 175.908 0.274 RESID 56 (D): CA 53.806 53.806 53.626 0.180 RESID 56 (D): CB 40.270 40.270 42.316 -2.046 RESID 56 (D): H 7.569 7.569 7.402 0.167 RESID 57 (A): N 103.782 103.782 128.850 -25.068 RESID 57 (A): HA 4.180 4.180 4.215 -0.035 RESID 57 (A): C 178.584 178.584 177.961 0.623 RESID 57 (A): CA 54.344 54.344 53.421 0.923 RESID 57 (A): CB 19.524 19.524 19.918 -0.394 RESID 57 (A): H 8.515 8.515 8.547 -0.032 RESID 58 (D): N 113.602 113.602 118.127 -4.525 RESID 58 (D): HA 4.586 4.586 4.648 -0.062 RESID 58 (D): C 177.756 177.756 176.878 0.878 RESID 58 (D): CA 52.762 52.762 54.093 -1.331 RESID 58 (D): CB 39.678 39.678 41.335 -1.657 RESID 58 (D): H 8.130 8.130 8.423 -0.293 RESID 59 (G): N 109.195 109.195 109.450 -0.255 RESID 59 (G): C 175.139 175.139 174.653 0.486 RESID 59 (G): CA 47.264 47.264 45.320 1.944 RESID 59 (G): H 7.694 7.694 8.287 -0.593 RESID 60 (N): HA 4.605 4.605 4.805 -0.200 RESID 61 (G): N 113.316 113.316 109.305 4.011 RESID 61 (G): C 173.234 173.234 173.285 -0.051 RESID 61 (G): CA 45.698 45.698 45.357 0.341 RESID 61 (G): H 10.633 10.633 8.589 2.044 RESID 62 (T): N 108.892 108.892 110.197 -1.305 RESID 62 (T): HA 4.736 4.736 4.819 -0.083 RESID 62 (T): C 173.091 173.091 173.364 -0.273 RESID 62 (T): CA 59.617 59.617 59.839 -0.222 RESID 62 (T): CB 72.004 72.004 72.432 -0.428 RESID 62 (T): H 7.673 7.673 7.934 -0.261 RESID 63 (I): N 123.324 123.324 124.217 -0.893 RESID 63 (I): HA 5.129 5.129 4.666 0.463 RESID 63 (I): C 175.652 175.652 175.326 0.326 RESID 63 (I): CA 60.486 60.486 60.823 -0.337 RESID 63 (I): CB 39.957 39.957 39.932 0.025 RESID 63 (I): H 8.907 8.907 8.704 0.203 RESID 64 (D): N 128.253 128.253 127.668 0.585 RESID 64 (D): HA 5.321 5.321 4.899 0.422 RESID 64 (D): C 176.431 176.431 177.434 -1.003 RESID 64 (D): CA 52.331 52.331 53.504 -1.173 RESID 64 (D): CB 42.053 42.053 42.668 -0.615 RESID 64 (D): H 8.864 8.864 9.074 -0.210 RESID 65 (F): N 118.583 118.583 119.613 -1.030 RESID 65 (F): HA 3.860 3.860 4.247 -0.387 RESID 65 (F): C 173.458 173.458 175.264 -1.806 RESID 65 (F): CA 63.799 63.799 63.564 0.235 RESID 65 (F): CB 35.880 35.880 37.043 -1.163 RESID 65 (F): H 8.962 8.962 8.968 -0.006 RESID 66 (P): HA 4.118 4.118 4.344 -0.226 RESID 66 (P): C 180.038 180.038 178.536 1.502 RESID 66 (P): CA 66.690 66.690 65.544 1.146 RESID 66 (P): CB 30.677 30.677 31.093 -0.416 RESID 67 (E): N 118.402 118.402 118.996 -0.594 RESID 67 (E): C 178.737 178.737 178.734 0.003 RESID 67 (E): CA 59.008 59.008 59.877 -0.869 RESID 67 (E): CB 29.685 29.685 29.198 0.487 RESID 67 (E): H 7.953 7.953 8.623 -0.670 RESID 68 (F): N 123.421 123.421 120.340 3.081 RESID 68 (F): HA 3.972 3.972 4.130 -0.158 RESID 68 (F): C 177.184 177.184 177.012 0.172 RESID 68 (F): CA 61.338 61.338 61.127 0.211 RESID 68 (F): CB 39.969 39.969 38.957 1.012 RESID 68 (F): H 8.928 8.928 7.486 1.442 RESID 69 (L): N 119.284 119.284 119.440 -0.156 RESID 69 (L): HA 3.335 3.335 3.592 -0.257 RESID 69 (L): C 178.987 178.987 178.577 0.410 RESID 69 (L): CA 57.862 57.862 58.648 -0.786 RESID 69 (L): CB 40.832 40.832 41.760 -0.928 RESID 69 (L): H 8.374 8.374 7.653 0.721 RESID 70 (T): N 116.017 116.017 114.327 1.690 RESID 70 (T): HA 4.338 4.338 3.783 0.555 RESID 70 (T): C 176.169 176.169 176.464 -0.295 RESID 70 (T): CA 66.700 66.700 66.539 0.161 RESID 70 (T): CB 68.379 68.379 68.501 -0.122 RESID 70 (T): H 7.493 7.493 8.225 -0.732 RESID 71 (M): N 121.915 121.915 122.284 -0.369 RESID 71 (M): HA 3.718 3.718 3.937 -0.219 RESID 71 (M): C 178.190 178.190 178.222 -0.032 RESID 71 (M): CA 59.335 59.335 59.163 0.171 RESID 71 (M): CB 33.894 33.894 32.415 1.479 RESID 71 (M): H 7.924 7.924 7.860 0.064 RESID 72 (M): N 116.973 116.973 115.862 1.111 RESID 72 (M): HA 3.968 3.968 4.247 -0.279 RESID 72 (M): C 178.211 178.211 178.187 0.024 RESID 72 (M): CA 56.059 56.059 58.321 -2.262 RESID 72 (M): CB 31.639 31.639 31.707 -0.068 RESID 72 (M): H 8.276 8.276 7.892 0.384 RESID 73 (A): N 122.499 122.499 122.360 0.139 RESID 73 (A): HA 3.950 3.950 3.910 0.040 RESID 73 (A): C 180.231 180.231 178.844 1.387 RESID 73 (A): CA 54.953 54.953 54.897 0.056 RESID 73 (A): CB 18.032 18.032 17.825 0.207 RESID 73 (A): H 8.240 8.240 8.209 0.031 RESID 74 (R): N 116.098 116.098 118.991 -2.893 RESID 74 (R): HA 3.992 3.992 3.992 0.000 RESID 74 (R): C 178.567 178.567 178.449 0.118 RESID 74 (R): CA 58.825 58.825 59.056 -0.231 RESID 74 (R): CB 30.075 30.075 30.215 -0.140 RESID 74 (R): H 7.420 7.420 7.574 -0.154 RESID 75 (K): N 119.046 119.046 120.195 -1.149 RESID 75 (K): HA 4.043 4.043 4.005 0.038 RESID 75 (K): C 179.045 179.045 178.938 0.107 RESID 75 (K): CA 57.889 57.889 58.849 -0.960 RESID 75 (K): CB 31.766 31.766 31.467 0.299 RESID 75 (K): H 7.862 7.862 8.226 -0.364 RESID 76 (M): N 116.772 116.772 119.211 -2.439 RESID 76 (M): H 8.099 8.099 7.899 0.200 RESID 78 (D): HA 4.634 4.634 4.602 0.032 RESID 78 (D): C 176.395 176.395 176.608 -0.213 RESID 78 (D): CA 54.644 54.644 55.114 -0.470 RESID 78 (D): CB 41.474 41.474 41.593 -0.119 RESID 79 (T): N 113.904 113.904 114.991 -1.087 RESID 79 (T): HA 4.215 4.215 4.054 0.161 RESID 79 (T): C 174.204 174.204 174.497 -0.293 RESID 79 (T): CA 62.264 62.264 64.151 -1.887 RESID 79 (T): CB 69.884 69.884 69.158 0.726 RESID 79 (T): H 8.039 8.039 8.485 -0.446 RESID 80 (D): N 123.572 123.572 117.404 6.168 RESID 80 (D): HA 4.720 4.720 4.865 -0.145 RESID 80 (D): C 176.221 176.221 175.253 0.968 RESID 80 (D): CA 54.315 54.315 53.363 0.952 RESID 80 (D): CB 41.427 41.427 43.205 -1.778 RESID 80 (D): H 8.441 8.441 7.910 0.531 RESID 81 (S): N 117.879 117.879 115.598 2.281 RESID 81 (S): HA 3.925 3.925 4.558 -0.633 RESID 81 (S): C 175.264 175.264 175.491 -0.227 RESID 81 (S): CA 58.860 58.860 58.706 0.154 RESID 81 (S): CB 63.790 63.790 63.797 -0.007 RESID 81 (S): H 8.503 8.503 8.586 -0.083 RESID 82 (E): N 123.206 123.206 122.340 0.866 RESID 82 (E): HA 4.058 4.058 3.985 0.073 RESID 82 (E): C 178.378 178.378 178.546 -0.168 RESID 82 (E): CA 59.586 59.586 60.375 -0.789 RESID 82 (E): CB 29.603 29.603 29.609 -0.006 RESID 82 (E): H 8.563 8.563 8.636 -0.073 RESID 83 (E): N 119.262 119.262 118.203 1.059 RESID 83 (E): HA 3.957 3.957 3.993 -0.036 RESID 83 (E): C 178.606 178.606 179.274 -0.668 RESID 83 (E): CA 59.669 59.669 59.729 -0.060 RESID 83 (E): CB 29.355 29.355 28.835 0.520 RESID 83 (E): H 7.728 7.728 8.571 -0.843 RESID 84 (E): N 118.432 118.432 119.332 -0.900 RESID 84 (E): HA 4.107 4.107 4.065 0.042 RESID 84 (E): C 179.436 179.436 179.270 0.166 RESID 84 (E): CA 59.503 59.503 59.576 -0.073 RESID 84 (E): CB 29.107 29.107 29.223 -0.116 RESID 84 (E): H 8.346 8.346 8.390 -0.044 RESID 85 (I): N 120.925 120.925 120.022 0.903 RESID 85 (I): HA 3.748 3.748 3.754 -0.006 RESID 85 (I): C 177.661 177.661 178.042 -0.381 RESID 85 (I): CA 65.490 65.490 65.486 0.004 RESID 85 (I): CB 37.431 37.431 37.844 -0.413 RESID 85 (I): H 7.821 7.821 8.294 -0.473 RESID 86 (R): N 121.916 121.916 119.065 2.851 RESID 86 (R): HA 4.136 4.136 4.123 0.013 RESID 86 (R): C 179.208 179.208 178.777 0.431 RESID 86 (R): CA 60.371 60.371 59.508 0.863 RESID 86 (R): CB 30.098 30.098 29.445 0.652 RESID 86 (R): H 8.432 8.432 8.361 0.071 RESID 87 (E): N 118.261 118.261 119.555 -1.294 RESID 87 (E): HA 4.112 4.112 3.968 0.144 RESID 87 (E): C 178.516 178.516 178.730 -0.214 RESID 87 (E): CA 59.025 59.025 59.276 -0.251 RESID 87 (E): CB 29.170 29.170 29.197 -0.027 RESID 87 (E): H 8.225 8.225 8.244 -0.019 RESID 88 (A): N 121.009 121.009 122.774 -1.765 RESID 88 (A): HA 3.827 3.827 3.530 0.297 RESID 88 (A): C 177.947 177.947 178.218 -0.271 RESID 88 (A): CA 54.861 54.861 54.945 -0.084 RESID 88 (A): CB 17.955 17.955 18.294 -0.339 RESID 88 (A): H 7.789 7.789 8.057 -0.268 RESID 89 (F): N 117.164 117.164 118.627 -1.463 RESID 89 (F): C 176.134 176.134 177.394 -1.260 RESID 89 (F): CA 62.650 62.650 60.468 2.182 RESID 89 (F): CB 38.893 38.893 38.746 0.147 RESID 89 (F): H 8.337 8.337 7.607 0.730 RESID 90 (R): N 114.900 114.900 117.919 -3.019 RESID 90 (R): HA 3.914 3.914 3.684 0.230 RESID 90 (R): C 178.296 178.296 177.476 0.820 RESID 90 (R): CA 59.079 59.079 58.900 0.179 RESID 90 (R): CB 30.093 30.093 30.573 -0.480 RESID 90 (R): H 7.681 7.681 7.708 -0.027 RESID 91 (V): N 116.927 116.927 115.270 1.657 RESID 91 (V): HA 3.607 3.607 3.821 -0.214 RESID 91 (V): C 177.964 177.964 177.139 0.825 RESID 91 (V): CA 64.960 64.960 64.808 0.152 RESID 91 (V): CB 31.619 31.619 31.775 -0.156 RESID 91 (V): H 7.405 7.405 7.482 -0.077 RESID 92 (F): N 119.026 119.026 117.640 1.386 RESID 92 (F): HA 4.362 4.362 4.321 0.041 RESID 92 (F): C 177.639 177.639 176.308 1.331 RESID 92 (F): CA 57.721 57.721 58.252 -0.531 RESID 92 (F): CB 38.427 38.427 38.745 -0.318 RESID 92 (F): H 7.886 7.886 7.476 0.410 RESID 93 (D): N 118.238 118.238 119.566 -1.328 RESID 93 (D): HA 4.462 4.462 4.995 -0.533 RESID 93 (D): C 176.979 176.979 177.184 -0.205 RESID 93 (D): CA 52.148 52.148 53.427 -1.279 RESID 93 (D): CB 38.149 38.149 39.725 -1.577 RESID 93 (D): H 8.009 8.009 7.404 0.605 RESID 94 (K): N 125.792 125.792 126.009 -0.217 RESID 94 (K): C 178.213 178.213 177.261 0.952 RESID 94 (K): CA 59.318 59.318 58.568 0.750 RESID 94 (K): CB 31.028 31.028 32.192 -1.164 RESID 94 (K): H 7.428 7.428 8.256 -0.828 RESID 95 (D): N 113.833 113.833 117.861 -4.028 RESID 95 (D): C 177.718 177.718 177.052 0.666 RESID 95 (D): CA 52.945 52.945 54.600 -1.655 RESID 95 (D): CB 39.743 39.743 41.000 -1.257 RESID 95 (D): H 8.159 8.159 7.909 0.250 RESID 96 (G): N 109.414 109.414 107.546 1.868 RESID 96 (G): C 175.093 175.093 174.793 0.300 RESID 96 (G): CA 47.254 47.254 45.906 1.348 RESID 96 (G): H 7.848 7.848 8.497 -0.649 RESID 97 (N): N 119.590 119.590 117.721 1.869 RESID 97 (N): HA 4.612 4.612 4.513 0.099 RESID 97 (N): C 175.937 175.937 176.588 -0.651 RESID 97 (N): CA 52.888 52.888 53.189 -0.301 RESID 97 (N): CB 38.320 38.320 39.105 -0.785 RESID 97 (N): H 8.338 8.338 7.901 0.437 RESID 98 (G): N 112.940 112.940 107.841 5.099 RESID 98 (G): C 172.429 172.429 172.607 -0.178 RESID 98 (G): CA 45.092 45.092 45.012 0.080 RESID 98 (G): H 10.695 10.695 8.879 1.816 RESID 99 (Y): N 115.544 115.544 117.668 -2.124 RESID 99 (Y): HA 5.087 5.087 5.569 -0.482 RESID 99 (Y): C 174.859 174.859 174.841 0.018 RESID 99 (Y): CA 56.018 56.018 56.590 -0.572 RESID 99 (Y): CB 43.353 43.353 42.361 0.992 RESID 99 (Y): H 7.597 7.597 8.124 -0.527 RESID 100 (I): N 127.078 127.078 123.454 3.624 RESID 100 (I): HA 4.789 4.789 4.901 -0.112 RESID 100 (I): C 175.387 175.387 175.966 -0.579 RESID 100 (I): CA 61.006 61.006 60.449 0.557 RESID 100 (I): CB 38.790 38.790 40.762 -1.972 RESID 100 (I): H 10.267 10.267 9.321 0.946 RESID 101 (S): N 124.102 124.102 122.118 1.984 RESID 101 (S): HA 4.417 4.417 5.322 -0.905 RESID 101 (S): C 175.360 175.360 175.370 -0.010 RESID 101 (S): CA 56.036 56.036 56.093 -0.057 RESID 101 (S): CB 66.896 66.896 65.543 1.353 RESID 101 (S): H 8.985 8.985 8.792 0.193 RESID 102 (A): N 122.780 122.780 127.650 -4.870 RESID 102 (A): HA 3.744 3.744 3.921 -0.177 RESID 102 (A): C 179.175 179.175 178.729 0.446 RESID 102 (A): CA 56.290 56.290 55.858 0.432 RESID 102 (A): CB 18.027 18.027 18.582 -0.555 RESID 102 (A): H 9.269 9.269 9.079 0.190 RESID 103 (A): N 118.513 118.513 121.404 -2.891 RESID 103 (A): HA 4.011 4.011 3.769 0.242 RESID 103 (A): C 181.521 181.521 179.501 2.020 RESID 103 (A): CA 55.354 55.354 55.130 0.224 RESID 103 (A): CB 18.291 18.291 18.072 0.219 RESID 103 (A): H 8.321 8.321 8.347 -0.026 RESID 104 (E): N 119.550 119.550 119.687 -0.137 RESID 104 (E): HA 4.006 4.006 4.045 -0.039 RESID 104 (E): C 179.750 179.750 179.100 0.650 RESID 104 (E): CA 59.169 59.169 59.478 -0.309 RESID 104 (E): CB 29.215 29.215 29.216 -0.001 RESID 104 (E): H 7.867 7.867 8.016 -0.149 RESID 105 (L): N 122.688 122.688 120.143 2.545 RESID 105 (L): HA 3.918 3.918 3.766 0.152 RESID 105 (L): C 178.233 178.233 178.663 -0.430 RESID 105 (L): CA 57.734 57.734 58.260 -0.526 RESID 105 (L): CB 42.020 42.020 41.658 0.362 RESID 105 (L): H 8.746 8.746 7.803 0.943 RESID 106 (R): N 118.835 118.835 118.284 0.551 RESID 106 (R): HA 3.650 3.650 3.680 -0.030 RESID 106 (R): C 178.742 178.742 178.604 0.138 RESID 106 (R): CA 59.963 59.963 60.298 -0.335 RESID 106 (R): CB 30.046 30.046 29.977 0.069 RESID 106 (R): H 8.684 8.684 8.363 0.321 RESID 107 (H): N 119.258 119.258 119.092 0.166 RESID 107 (H): HA 4.267 4.267 4.279 -0.012 RESID 107 (H): C 177.244 177.244 178.211 -0.967 RESID 107 (H): CA 60.152 60.152 59.203 0.949 RESID 107 (H): CB 30.575 30.575 29.687 0.888 RESID 107 (H): H 7.691 7.691 8.343 -0.652 RESID 108 (V): N 118.996 118.996 120.567 -1.571 RESID 108 (V): HA 3.438 3.438 3.720 -0.282 RESID 108 (V): C 177.998 177.998 178.233 -0.235 RESID 108 (V): CA 66.431 66.431 66.956 -0.525 RESID 108 (V): CB 31.424 31.424 31.493 -0.069 RESID 108 (V): H 7.599 7.599 8.230 -0.631 RESID 109 (M): N 114.880 114.880 118.338 -3.458 RESID 109 (M): C 179.119 179.119 178.588 0.531 RESID 109 (M): CA 56.979 56.979 58.865 -1.886 RESID 109 (M): CB 29.253 29.253 32.125 -2.872 RESID 109 (M): H 7.911 7.911 8.293 -0.382 RESID 110 (T): N 116.943 116.943 114.235 2.708 RESID 110 (T): HA 4.229 4.229 3.875 0.354 RESID 110 (T): C 178.506 178.506 176.743 1.763 RESID 110 (T): CA 66.573 66.573 66.303 0.270 RESID 110 (T): CB 68.575 68.575 68.618 -0.043 RESID 110 (T): H 8.353 8.353 8.651 -0.298 RESID 111 (N): N 123.829 123.829 120.442 3.387 RESID 111 (N): HA 4.362 4.362 4.402 -0.040 RESID 111 (N): C 177.197 177.197 178.167 -0.970 RESID 111 (N): CA 55.959 55.959 56.285 -0.326 RESID 111 (N): CB 37.223 37.223 38.506 -1.283 RESID 111 (N): H 8.053 8.053 8.243 -0.190 RESID 112 (L): N 119.036 119.036 117.848 1.188 RESID 112 (L): HA 4.170 4.170 4.036 0.134 RESID 112 (L): C 176.377 176.377 176.885 -0.508 RESID 112 (L): CA 55.505 55.505 56.700 -1.195 RESID 112 (L): CB 42.360 42.360 42.376 -0.016 RESID 112 (L): H 7.794 7.794 7.580 0.214 RESID 113 (G): N 106.045 106.045 104.034 2.011 RESID 113 (G): C 174.248 174.248 174.024 0.224 RESID 113 (G): CA 45.307 45.307 44.658 0.649 RESID 113 (G): H 7.741 7.741 7.550 0.191 RESID 114 (E): N 120.556 120.556 121.644 -1.088 RESID 114 (E): HA 4.310 4.310 4.409 -0.099 RESID 114 (E): C 174.993 174.993 176.015 -1.022 RESID 114 (E): CA 54.637 54.637 54.193 0.444 RESID 114 (E): CB 31.217 31.217 29.950 1.267 RESID 114 (E): H 7.980 7.980 8.217 -0.237 RESID 115 (K): N 124.986 124.986 126.265 -1.279 RESID 115 (K): HA 4.334 4.334 4.073 0.261 RESID 115 (K): C 175.285 175.285 175.704 -0.419 RESID 115 (K): CA 55.581 55.581 57.226 -1.645 RESID 115 (K): CB 31.973 31.973 32.742 -0.769 RESID 115 (K): H 8.613 8.613 8.256 0.357 RESID 116 (L): N 125.243 125.243 126.156 -0.913 RESID 116 (L): HA 4.688 4.688 4.538 0.150 RESID 116 (L): C 178.365 178.365 176.352 2.013 RESID 116 (L): CA 54.348 54.348 54.211 0.137 RESID 116 (L): CB 44.289 44.289 45.080 -0.791 RESID 116 (L): H 8.066 8.066 8.287 -0.221 RESID 117 (T): N 114.324 114.324 113.668 0.656 RESID 117 (T): HA 4.713 4.713 4.550 0.163 RESID 117 (T): C 175.539 175.539 175.126 0.413 RESID 117 (T): CA 60.756 60.756 59.569 1.187 RESID 117 (T): CB 71.144 71.144 70.621 0.523 RESID 117 (T): H 9.228 9.228 7.874 1.354 RESID 118 (D): N 121.016 121.016 122.068 -1.052 RESID 118 (D): HA 4.155 4.155 4.288 -0.133 RESID 118 (D): H 8.919 8.919 8.690 0.229 RESID 119 (E): N 121.016 121.016 118.839 2.177 RESID 119 (E): C 179.204 179.204 178.756 0.448 RESID 119 (E): CA 58.070 58.070 59.208 -1.137 RESID 119 (E): CB 29.044 29.044 29.466 -0.422 RESID 119 (E): H 8.919 8.919 8.623 0.296 RESID 120 (E): N 120.566 120.566 119.961 0.605 RESID 120 (E): HA 4.001 4.001 3.959 0.042 RESID 120 (E): C 180.329 180.329 178.935 1.394 RESID 120 (E): CA 59.091 59.091 59.273 -0.181 RESID 120 (E): CB 30.638 30.638 29.299 1.339 RESID 120 (E): H 7.732 7.732 7.394 0.338 RESID 121 (V): N 121.875 121.875 119.068 2.807 RESID 121 (V): HA 3.465 3.465 3.572 -0.107 RESID 121 (V): C 177.477 177.477 178.015 -0.538 RESID 121 (V): CA 67.171 67.171 66.310 0.861 RESID 121 (V): CB 31.434 31.434 30.613 0.821 RESID 121 (V): H 8.104 8.104 7.511 0.593 RESID 122 (D): N 120.566 120.566 119.936 0.630 RESID 122 (D): HA 4.335 4.335 4.230 0.105 RESID 122 (D): C 179.298 179.298 178.341 0.957 RESID 122 (D): CA 57.839 57.839 57.738 0.101 RESID 122 (D): CB 40.312 40.312 40.817 -0.505 RESID 122 (D): H 8.089 8.089 8.151 -0.062 RESID 123 (E): N 119.821 119.821 119.637 0.184 RESID 123 (E): HA 4.049 4.049 3.960 0.089 RESID 123 (E): C 178.749 178.749 178.829 -0.080 RESID 123 (E): CA 59.318 59.318 59.269 0.049 RESID 123 (E): CB 29.386 29.386 29.680 -0.294 RESID 123 (E): H 8.105 8.105 8.154 -0.049 RESID 124 (M): N 119.288 119.288 119.921 -0.633 RESID 124 (M): C 180.865 180.865 178.646 2.219 RESID 124 (M): CA 60.684 60.684 59.587 1.097 RESID 124 (M): CB 33.141 33.141 32.531 0.610 RESID 124 (M): H 7.726 7.726 7.986 -0.260 RESID 125 (I): HA 3.729 3.729 3.961 -0.232 RESID 125 (I): C 177.341 177.341 178.091 -0.750 RESID 125 (I): CA 63.801 63.801 64.060 -0.259 RESID 125 (I): CB 35.565 35.565 36.503 -0.938 RESID 126 (R): N 118.555 118.555 120.076 -1.521 RESID 126 (R): C 179.164 179.164 178.090 1.074 RESID 126 (R): CA 59.924 59.924 59.096 0.828 RESID 126 (R): CB 29.865 29.865 29.925 -0.060 RESID 126 (R): H 8.380 8.380 8.098 0.282 RESID 127 (E): HA 3.925 3.925 4.338 -0.413 RESID 127 (E): CA 59.057 59.057 57.876 1.181 RESID 127 (E): CB 30.828 30.828 30.201 0.627 RESID 128 (A): N 116.764 116.764 120.636 -3.872 RESID 128 (A): HA 4.417 4.417 4.144 0.273 RESID 128 (A): C 177.885 177.885 177.164 0.721 RESID 128 (A): CA 51.955 51.955 53.035 -1.080 RESID 128 (A): CB 22.567 22.567 19.796 2.771 RESID 128 (A): H 7.152 7.152 8.168 -1.016 RESID 129 (D): N 117.762 117.762 118.229 -0.467 RESID 129 (D): HA 4.477 4.477 5.138 -0.661 RESID 129 (D): C 175.935 175.935 176.330 -0.395 RESID 129 (D): CA 54.515 54.515 52.396 2.119 RESID 129 (D): CB 40.745 40.745 40.933 -0.188 RESID 129 (D): H 8.007 8.007 7.929 0.078 RESID 130 (I): N 128.249 128.249 125.360 2.889 RESID 130 (I): HA 3.864 3.864 3.872 -0.008 RESID 130 (I): C 177.764 177.764 177.376 0.388 RESID 130 (I): CA 63.548 63.548 63.980 -0.432 RESID 130 (I): CB 38.648 38.648 38.270 0.378 RESID 130 (I): H 8.412 8.412 8.210 0.202 RESID 131 (D): N 116.430 116.430 117.565 -1.135 RESID 131 (D): HA 4.534 4.534 4.579 -0.045 RESID 131 (D): C 178.313 178.313 176.730 1.583 RESID 131 (D): CA 53.884 53.884 54.777 -0.893 RESID 131 (D): CB 39.962 39.962 40.578 -0.616 RESID 131 (D): H 8.254 8.254 8.280 -0.026 RESID 132 (G): N 108.460 108.460 108.199 0.261 RESID 132 (G): C 175.211 175.211 174.593 0.618 RESID 132 (G): CA 47.603 47.603 45.779 1.823 RESID 132 (G): H 7.547 7.547 7.823 -0.276 RESID 133 (D): N 120.909 120.909 119.020 1.889 RESID 133 (D): HA 4.463 4.463 4.569 -0.106 RESID 133 (D): C 177.691 177.691 177.118 0.573 RESID 133 (D): CA 53.814 53.814 52.423 1.391 RESID 133 (D): CB 40.298 40.298 40.576 -0.278 RESID 133 (D): H 8.339 8.339 8.127 0.212 RESID 134 (G): N 112.704 112.704 107.399 5.305 RESID 134 (G): C 172.722 172.722 173.585 -0.863 RESID 134 (G): CA 46.037 46.037 45.647 0.390 RESID 134 (G): H 10.396 10.396 8.129 2.267 RESID 135 (Q): N 114.799 114.799 117.588 -2.789 RESID 135 (Q): HA 4.864 4.864 5.218 -0.354 RESID 135 (Q): C 174.760 174.760 174.997 -0.237 RESID 135 (Q): CA 53.321 53.321 53.990 -0.669 RESID 135 (Q): CB 32.065 32.065 33.044 -0.979 RESID 135 (Q): H 7.975 7.975 8.737 -0.762 RESID 136 (V): N 125.364 125.364 124.925 0.439 RESID 136 (V): HA 5.208 5.208 4.735 0.473 RESID 136 (V): C 175.831 175.831 175.849 -0.018 RESID 136 (V): CA 61.817 61.817 61.192 0.625 RESID 136 (V): CB 33.674 33.674 32.355 1.319 RESID 136 (V): H 9.169 9.169 9.112 0.057 RESID 137 (N): N 129.155 129.155 126.543 2.612 RESID 137 (N): C 174.737 174.737 175.875 -1.138 RESID 137 (N): CA 51.351 51.351 51.714 -0.363 RESID 137 (N): CB 38.323 38.323 41.488 -3.165 RESID 137 (N): H 9.652 9.652 8.850 0.802 RESID 138 (Y): N 118.504 118.504 122.537 -4.033 RESID 138 (Y): HA 3.279 3.279 3.562 -0.283 RESID 138 (Y): C 176.174 176.174 177.175 -1.001 RESID 138 (Y): CA 62.574 62.574 61.842 0.732 RESID 138 (Y): CB 37.730 37.730 38.318 -0.588 RESID 138 (Y): H 8.460 8.460 8.565 -0.105 RESID 139 (E): N 118.644 118.644 118.130 0.514 RESID 139 (E): HA 3.548 3.548 3.836 -0.288 RESID 139 (E): C 180.265 180.265 178.305 1.960 RESID 139 (E): CA 60.486 60.486 60.180 0.306 RESID 139 (E): CB 28.991 28.991 29.354 -0.363 RESID 139 (E): H 8.136 8.136 8.041 0.095 RESID 140 (E): N 120.030 120.030 116.658 3.372 RESID 140 (E): HA 3.888 3.888 4.035 -0.147 RESID 140 (E): C 179.627 179.627 178.090 1.537 RESID 140 (E): CA 58.677 58.677 57.986 0.691 RESID 140 (E): CB 29.727 29.727 29.230 0.497 RESID 140 (E): H 8.798 8.798 8.197 0.601 RESID 141 (F): N 123.154 123.154 122.421 0.733 RESID 141 (F): HA 3.697 3.697 3.871 -0.174 RESID 141 (F): C 176.952 176.952 177.759 -0.807 RESID 141 (F): CA 62.052 62.052 60.578 1.474 RESID 141 (F): CB 40.131 40.131 39.330 0.801 RESID 141 (F): H 8.633 8.633 8.097 0.536 RESID 142 (V): N 120.046 120.046 116.835 3.211 RESID 142 (V): HA 2.956 2.956 3.677 -0.721 RESID 142 (V): C 179.627 179.627 177.484 2.143 RESID 142 (V): CA 67.243 67.243 64.257 2.986 RESID 142 (V): CB 31.140 31.140 30.534 0.606 RESID 142 (V): H 8.894 8.894 7.915 0.979 RESID 143 (Q): N 118.996 118.996 119.234 -0.238 RESID 143 (Q): HA 3.776 3.776 4.007 -0.231 RESID 143 (Q): C 178.443 178.443 178.183 0.260 RESID 143 (Q): CA 59.129 59.129 58.214 0.915 RESID 143 (Q): CB 27.743 27.743 27.823 -0.080 RESID 143 (Q): H 7.627 7.627 7.264 0.363 RESID 144 (M): N 116.361 116.361 118.198 -1.837 RESID 144 (M): HA 4.169 4.169 4.020 0.149 RESID 144 (M): C 178.418 178.418 176.794 1.624 RESID 144 (M): CA 56.137 56.137 57.981 -1.844 RESID 144 (M): CB 31.095 31.095 32.330 -1.235 RESID 144 (M): H 7.179 7.179 7.156 0.023 RESID 145 (M): N 115.373 115.373 112.782 2.591 RESID 145 (M): HA 4.334 4.334 4.613 -0.279 RESID 145 (M): C 177.217 177.217 176.338 0.879 RESID 145 (M): CA 55.296 55.296 55.455 -0.159 RESID 145 (M): CB 34.458 34.458 32.919 1.539 RESID 145 (M): H 7.776 7.776 7.539 0.237 RESID 146 (T): N 107.988 107.988 111.424 -3.436 RESID 146 (T): HA 4.239 4.239 4.486 -0.247 RESID 146 (T): C 175.378 175.378 175.199 0.179 RESID 146 (T): CA 61.625 61.625 61.837 -0.212 RESID 146 (T): CB 70.817 70.817 69.089 1.728 RESID 146 (T): H 7.736 7.736 7.756 -0.020 RESID 147 (G): N 110.157 110.157 109.721 0.436 RESID 147 (G): C 174.046 174.046 173.948 0.098 RESID 147 (G): CA 45.544 45.544 44.681 0.863 RESID 147 (G): H 7.793 7.793 7.939 -0.146 RESID 150 (T): HA 4.239 4.239 4.339 -0.100 RESID 150 (T): C 174.397 174.397 174.011 0.386 RESID 150 (T): CA 61.260 61.260 62.978 -1.718 RESID 150 (T): CB 70.358 70.358 69.438 0.920 RESID 151 (A): N 126.304 126.304 123.963 2.341 RESID 151 (A): HA 4.288 4.288 4.668 -0.380 RESID 151 (A): C 177.678 177.678 177.286 0.392 RESID 151 (A): CA 52.148 52.148 51.087 1.061 RESID 151 (A): CB 19.419 19.419 20.383 -0.964 RESID 151 (A): H 8.618 8.618 6.975 1.643 RESID 152 (A): N 123.861 123.861 121.280 2.581 RESID 152 (A): HA 4.118 4.118 4.328 -0.210 RESID 152 (A): C 178.823 178.823 178.326 0.497 RESID 152 (A): CA 53.494 53.494 51.568 1.926 RESID 152 (A): CB 18.757 18.757 18.182 0.575 RESID 152 (A): H 8.354 8.354 8.681 -0.327 RESID 153 (G): N 109.984 109.984 107.743 2.241 RESID 153 (G): C 174.389 174.389 175.727 -1.338 RESID 153 (G): CA 45.131 45.131 47.037 -1.906 RESID 153 (G): H 9.028 9.028 7.973 1.055 RESID 154 (S): N 113.934 113.934 118.339 -4.405 RESID 154 (S): HA 4.255 4.255 3.993 0.262 RESID 154 (S): C 177.929 177.929 176.811 1.118 RESID 154 (S): CA 59.379 59.379 62.296 -2.917 RESID 154 (S): CB 64.090 64.090 62.662 1.428 RESID 154 (S): H 7.962 7.962 8.127 -0.165 RESID 155 (G): N 115.337 115.337 109.127 6.210 RESID 155 (G): C 175.891 175.891 175.475 0.416 RESID 155 (G): CA 47.646 47.646 46.732 0.914 RESID 155 (G): H 9.451 9.451 7.765 1.686 RESID 156 (W): N 119.600 119.600 122.338 -2.738 RESID 156 (W): HA 4.271 4.271 4.282 -0.011 RESID 156 (W): C 178.947 178.947 179.107 -0.160 RESID 156 (W): CA 60.164 60.164 60.281 -0.117 RESID 156 (W): CB 29.603 29.603 29.051 0.552 RESID 156 (W): H 8.542 8.542 7.359 1.183 RESID 157 (R): N 118.583 118.583 119.215 -0.632 RESID 157 (R): HA 3.982 3.982 4.096 -0.114 RESID 157 (R): C 177.894 177.894 178.205 -0.311 RESID 157 (R): CA 59.338 59.338 59.295 0.043 RESID 157 (R): CB 30.057 30.057 29.631 0.425 RESID 157 (R): H 7.747 7.747 8.475 -0.728 RESID 158 (K): N 117.033 117.033 120.727 -3.694 RESID 158 (K): HA 3.943 3.943 3.999 -0.056 RESID 158 (K): C 176.973 176.973 178.835 -1.862 RESID 158 (K): CA 60.374 60.374 60.357 0.017 RESID 158 (K): CB 32.291 32.291 32.345 -0.054 RESID 158 (K): H 7.529 7.529 7.966 -0.437 RESID 159 (I): N 116.553 116.553 119.581 -3.028 RESID 159 (I): HA 3.544 3.544 3.766 -0.222 RESID 159 (I): C 176.894 176.894 177.172 -0.278 RESID 159 (I): CA 65.516 65.516 65.078 0.438 RESID 159 (I): CB 37.804 37.804 38.005 -0.201 RESID 159 (I): H 7.348 7.348 8.187 -0.839 RESID 160 (K): N 119.278 119.278 120.626 -1.348 RESID 160 (K): HA 4.039 4.039 4.310 -0.271 RESID 160 (K): C 178.566 178.566 179.302 -0.736 RESID 160 (K): CA 60.374 60.374 59.983 0.390 RESID 160 (K): CB 32.818 32.818 32.574 0.244 RESID 160 (K): H 8.225 8.225 8.057 0.168 RESID 161 (L): N 117.056 117.056 119.816 -2.760 RESID 161 (L): HA 4.060 4.060 4.092 -0.032 RESID 161 (L): C 178.977 178.977 178.951 0.026 RESID 161 (L): CA 58.024 58.024 57.877 0.147 RESID 161 (L): CB 41.982 41.982 41.907 0.075 RESID 161 (L): H 8.057 8.057 8.436 -0.379 RESID 162 (A): N 121.814 121.814 122.310 -0.496 RESID 162 (A): HA 4.092 4.092 4.406 -0.314 RESID 162 (A): C 178.374 178.374 179.902 -1.528 RESID 162 (A): CA 55.790 55.790 55.432 0.358 RESID 162 (A): CB 18.325 18.325 18.807 -0.482 RESID 162 (A): H 8.170 8.170 8.351 -0.181 RESID 163 (V): N 115.449 115.449 114.755 0.694 RESID 163 (V): HA 3.618 3.618 3.891 -0.273 RESID 163 (V): C 178.362 178.362 177.609 0.753 RESID 163 (V): CA 66.272 66.272 65.798 0.474 RESID 163 (V): CB 32.037 32.037 31.784 0.253 RESID 163 (V): H 8.499 8.499 8.156 0.343 RESID 164 (R): N 115.775 115.775 120.729 -4.954 RESID 164 (R): HA 4.197 4.197 4.239 -0.042 RESID 164 (R): C 178.938 178.938 178.048 0.890 RESID 164 (R): CA 57.683 57.683 58.682 -0.999 RESID 164 (R): CB 29.834 29.834 30.399 -0.565 RESID 164 (R): H 8.165 8.165 8.176 -0.011 RESID 165 (G): N 105.570 105.570 106.286 -0.716 RESID 165 (G): C 173.134 173.134 175.063 -1.929 RESID 165 (G): CA 46.742 46.742 45.474 1.268 RESID 165 (G): H 8.455 8.455 8.248 0.207 RESID 166 (A): N 120.648 120.648 122.767 -2.119 RESID 166 (A): HA 4.342 4.342 4.309 0.033 RESID 166 (A): C 176.155 176.155 177.890 -1.735 RESID 166 (A): CA 51.773 51.773 54.156 -2.383 RESID 166 (A): CB 19.478 19.478 18.922 0.556 RESID 166 (A): H 7.826 7.826 8.095 -0.269 RESID 167 (Q): N 117.315 117.315 115.630 1.685 RESID 167 (Q): HA 4.277 4.277 4.340 -0.063 RESID 167 (Q): C 175.571 175.571 174.923 0.648 RESID 167 (Q): CA 55.927 55.927 54.764 1.163 RESID 167 (Q): CB 30.185 30.185 30.314 -0.129 RESID 167 (Q): H 7.498 7.498 7.732 -0.234 RESID 168 (A): N 126.706 126.706 122.291 4.415 RESID 168 (A): HA 4.279 4.279 4.388 -0.109 RESID 168 (A): C 177.227 177.227 177.404 -0.177 RESID 168 (A): CA 52.066 52.066 52.430 -0.364 RESID 168 (A): CB 19.706 19.706 19.486 0.220 RESID 168 (A): H 8.534 8.534 8.492 0.042 N HA C CA CB H RESID 10 (A): -2.719 -0.021 1.912 0.209 0.497 -0.344 RESID 11 (E): 1.353 0.135 0.628 0.970 0.952 -1.078 RESID 12 (F): -1.474 0.280 0.491 0.215 -0.218 1.399 RESID 13 (K): 4.187 -0.073 -0.284 0.404 -0.056 0.790 RESID 14 (E): 1.030 -0.193 1.058 0.517 -0.016 -0.617 RESID 15 (A): -0.492 -0.069 -0.640 0.010 -0.267 0.257 RESID 16 (F): 2.247 -0.097 1.029 2.437 -1.063 0.587 RESID 17 (S): -4.687 0.137 -1.525 -0.186 -0.115 -0.501 RESID 18 (L): 2.723 -0.241 -0.635 0.114 -0.301 -0.621 RESID 19 (F): -4.819 ----- 0.569 -1.040 1.489 -0.042 RESID 22 (D): ----- -0.009 ----- -1.627 -0.739 ----- RESID 23 (G): 0.189 ----- 0.227 1.220 ----- -0.688 RESID 24 (D): 0.705 -0.159 -0.412 0.293 -1.189 0.123 RESID 25 (G): 4.188 ----- 0.237 0.276 ----- 2.407 RESID 26 (T): 0.189 0.212 0.166 -1.708 1.052 -0.169 RESID 27 (I): 4.371 0.137 1.344 0.461 -2.216 1.276 RESID 28 (T): -2.971 -0.027 0.347 0.350 1.994 0.157 RESID 29 (T): -3.297 0.213 1.166 0.223 -0.957 0.266 RESID 30 (K): -0.549 0.139 1.122 -0.126 0.433 -0.060 RESID 31 (E): 2.349 0.121 0.505 -0.413 0.436 0.101 RESID 32 (L): 3.217 0.213 -0.167 0.137 2.074 1.061 RESID 33 (G): -2.801 ----- -0.965 0.737 ----- 0.175 RESID 34 (T): -0.960 -0.135 0.372 0.723 0.349 -0.037 RESID 35 (V): -0.345 -0.118 1.129 1.332 0.691 -0.796 RESID 36 (M): 1.524 ----- 0.429 2.076 -0.525 0.188 RESID 37 (R): ----- ----- ----- 0.297 0.233 ----- RESID 38 (S): ----- -0.255 -0.579 1.705 -0.203 ----- RESID 39 (L): -1.231 0.036 -0.781 0.705 0.347 -0.111 RESID 40 (G): -2.620 ----- 0.444 0.785 ----- -0.058 RESID 41 (Q): -0.867 ----- 0.128 ----- -0.075 0.316 RESID 43 (P): ----- 0.164 1.832 -0.396 -0.367 ----- RESID 44 (T): -1.024 0.118 -0.633 0.708 -0.702 1.177 RESID 45 (E): -0.082 0.006 0.216 -0.034 -0.255 -0.154 RESID 46 (A): -0.761 -0.101 0.547 -0.346 -0.150 -0.144 RESID 47 (E): -2.536 -0.040 1.053 -0.494 0.629 -0.387 RESID 48 (L): 0.359 0.095 -0.516 -0.299 1.174 0.346 RESID 49 (Q): -0.339 -0.031 0.574 -0.538 -0.211 -0.138 RESID 50 (D): -0.285 -0.022 0.180 0.757 -0.348 -0.094 RESID 51 (M): 0.166 0.004 0.070 -0.149 0.615 -0.129 RESID 52 (I): -0.294 -0.225 -1.003 0.803 0.438 -0.620 RESID 53 (N): 0.205 -0.122 -0.326 0.280 -0.590 0.404 RESID 54 (E): -1.420 -0.371 0.037 1.296 0.028 -0.532 RESID 55 (V): -4.207 0.192 1.229 -0.200 0.959 -0.469 RESID 56 (D): 0.697 -0.502 0.274 0.180 -2.046 0.167 RESID 57 (A): -25.068 -0.035 0.623 0.923 -0.394 -0.032 RESID 58 (D): -4.525 -0.062 0.878 -1.331 -1.657 -0.293 RESID 59 (G): -0.255 ----- 0.486 1.944 ----- -0.593 RESID 60 (N): ----- -0.200 ----- ----- ----- ----- RESID 61 (G): 4.011 ----- -0.051 0.341 ----- 2.044 RESID 62 (T): -1.305 -0.083 -0.273 -0.222 -0.428 -0.261 RESID 63 (I): -0.893 0.463 0.326 -0.337 0.025 0.203 RESID 64 (D): 0.585 0.422 -1.003 -1.173 -0.615 -0.210 RESID 65 (F): -1.030 -0.387 -1.806 0.235 -1.163 -0.006 RESID 66 (P): ----- -0.226 1.502 1.146 -0.416 ----- RESID 67 (E): -0.594 ----- 0.003 -0.869 0.487 -0.670 RESID 68 (F): 3.081 -0.158 0.172 0.211 1.012 1.442 RESID 69 (L): -0.156 -0.257 0.410 -0.786 -0.928 0.721 RESID 70 (T): 1.690 0.555 -0.295 0.161 -0.122 -0.732 RESID 71 (M): -0.369 -0.219 -0.032 0.171 1.479 0.064 RESID 72 (M): 1.111 -0.279 0.024 -2.262 -0.068 0.384 RESID 73 (A): 0.139 0.040 1.387 0.056 0.207 0.031 RESID 74 (R): -2.893 0.000 0.118 -0.231 -0.140 -0.154 RESID 75 (K): -1.149 0.038 0.107 -0.960 0.299 -0.364 RESID 76 (M): -2.439 ----- ----- ----- ----- 0.200 RESID 78 (D): ----- 0.032 -0.213 -0.470 -0.119 ----- RESID 79 (T): -1.087 0.161 -0.293 -1.887 0.726 -0.446 RESID 80 (D): 6.168 -0.145 0.968 0.952 -1.778 0.531 RESID 81 (S): 2.281 -0.633 -0.227 0.154 -0.007 -0.083 RESID 82 (E): 0.866 0.073 -0.168 -0.789 -0.006 -0.073 RESID 83 (E): 1.059 -0.036 -0.668 -0.060 0.520 -0.843 RESID 84 (E): -0.900 0.042 0.166 -0.073 -0.116 -0.044 RESID 85 (I): 0.903 -0.006 -0.381 0.004 -0.413 -0.473 RESID 86 (R): 2.851 0.013 0.431 0.863 0.652 0.071 RESID 87 (E): -1.294 0.144 -0.214 -0.251 -0.027 -0.019 RESID 88 (A): -1.765 0.297 -0.271 -0.084 -0.339 -0.268 RESID 89 (F): -1.463 ----- -1.260 2.182 0.147 0.730 RESID 90 (R): -3.019 0.230 0.820 0.179 -0.480 -0.027 RESID 91 (V): 1.657 -0.214 0.825 0.152 -0.156 -0.077 RESID 92 (F): 1.386 0.041 1.331 -0.531 -0.318 0.410 RESID 93 (D): -1.328 -0.533 -0.205 -1.279 -1.577 0.605 RESID 94 (K): -0.217 ----- 0.952 0.750 -1.164 -0.828 RESID 95 (D): -4.028 ----- 0.666 -1.655 -1.257 0.250 RESID 96 (G): 1.868 ----- 0.300 1.348 ----- -0.649 RESID 97 (N): 1.869 0.099 -0.651 -0.301 -0.785 0.437 RESID 98 (G): 5.099 ----- -0.178 0.080 ----- 1.816 RESID 99 (Y): -2.124 -0.482 0.018 -0.572 0.992 -0.527 RESID 100 (I): 3.624 -0.112 -0.579 0.557 -1.972 0.946 RESID 101 (S): 1.984 -0.905 -0.010 -0.057 1.353 0.193 RESID 102 (A): -4.870 -0.177 0.446 0.432 -0.555 0.190 RESID 103 (A): -2.891 0.242 2.020 0.224 0.219 -0.026 RESID 104 (E): -0.137 -0.039 0.650 -0.309 -0.001 -0.149 RESID 105 (L): 2.545 0.152 -0.430 -0.526 0.362 0.943 RESID 106 (R): 0.551 -0.030 0.138 -0.335 0.069 0.321 RESID 107 (H): 0.166 -0.012 -0.967 0.949 0.888 -0.652 RESID 108 (V): -1.571 -0.282 -0.235 -0.525 -0.069 -0.631 RESID 109 (M): -3.458 ----- 0.531 -1.886 -2.872 -0.382 RESID 110 (T): 2.708 0.354 1.763 0.270 -0.043 -0.298 RESID 111 (N): 3.387 -0.040 -0.970 -0.326 -1.283 -0.190 RESID 112 (L): 1.188 0.134 -0.508 -1.195 -0.016 0.214 RESID 113 (G): 2.011 ----- 0.224 0.649 ----- 0.191 RESID 114 (E): -1.088 -0.099 -1.022 0.444 1.267 -0.237 RESID 115 (K): -1.279 0.261 -0.419 -1.645 -0.769 0.357 RESID 116 (L): -0.913 0.150 2.013 0.137 -0.791 -0.221 RESID 117 (T): 0.656 0.163 0.413 1.187 0.523 1.354 RESID 118 (D): -1.052 -0.133 ----- ----- ----- 0.229 RESID 119 (E): 2.177 ----- 0.448 -1.137 -0.422 0.296 RESID 120 (E): 0.605 0.042 1.394 -0.181 1.339 0.338 RESID 121 (V): 2.807 -0.107 -0.538 0.861 0.821 0.593 RESID 122 (D): 0.630 0.105 0.957 0.101 -0.505 -0.062 RESID 123 (E): 0.184 0.089 -0.080 0.049 -0.294 -0.049 RESID 124 (M): -0.633 ----- 2.219 1.097 0.610 -0.260 RESID 125 (I): ----- -0.232 -0.750 -0.259 -0.938 ----- RESID 126 (R): -1.521 ----- 1.074 0.828 -0.060 0.282 RESID 127 (E): ----- -0.413 ----- 1.181 0.627 ----- RESID 128 (A): -3.872 0.273 0.721 -1.080 2.771 -1.016 RESID 129 (D): -0.467 -0.661 -0.395 2.119 -0.188 0.078 RESID 130 (I): 2.889 -0.008 0.388 -0.432 0.378 0.202 RESID 131 (D): -1.135 -0.045 1.583 -0.893 -0.616 -0.026 RESID 132 (G): 0.261 ----- 0.618 1.823 ----- -0.276 RESID 133 (D): 1.889 -0.106 0.573 1.391 -0.278 0.212 RESID 134 (G): 5.305 ----- -0.863 0.390 ----- 2.267 RESID 135 (Q): -2.789 -0.354 -0.237 -0.669 -0.979 -0.762 RESID 136 (V): 0.439 0.473 -0.018 0.625 1.319 0.057 RESID 137 (N): 2.612 ----- -1.138 -0.363 -3.165 0.802 RESID 138 (Y): -4.033 -0.283 -1.001 0.732 -0.588 -0.105 RESID 139 (E): 0.514 -0.288 1.960 0.306 -0.363 0.095 RESID 140 (E): 3.372 -0.147 1.537 0.691 0.497 0.601 RESID 141 (F): 0.733 -0.174 -0.807 1.474 0.801 0.536 RESID 142 (V): 3.211 -0.721 2.143 2.986 0.606 0.979 RESID 143 (Q): -0.238 -0.231 0.260 0.915 -0.080 0.363 RESID 144 (M): -1.837 0.149 1.624 -1.844 -1.235 0.023 RESID 145 (M): 2.591 -0.279 0.879 -0.159 1.539 0.237 RESID 146 (T): -3.436 -0.247 0.179 -0.212 1.728 -0.020 RESID 147 (G): 0.436 ----- 0.098 0.863 ----- -0.146 RESID 150 (T): ----- -0.100 0.386 -1.718 0.920 ----- RESID 151 (A): 2.341 -0.380 0.392 1.061 -0.964 1.643 RESID 152 (A): 2.581 -0.210 0.497 1.926 0.575 -0.327 RESID 153 (G): 2.241 ----- -1.338 -1.906 ----- 1.055 RESID 154 (S): -4.405 0.262 1.118 -2.917 1.428 -0.165 RESID 155 (G): 6.210 ----- 0.416 0.914 ----- 1.686 RESID 156 (W): -2.738 -0.011 -0.160 -0.117 0.552 1.183 RESID 157 (R): -0.632 -0.114 -0.311 0.043 0.425 -0.728 RESID 158 (K): -3.694 -0.056 -1.862 0.017 -0.054 -0.437 RESID 159 (I): -3.028 -0.222 -0.278 0.438 -0.201 -0.839 RESID 160 (K): -1.348 -0.271 -0.736 0.390 0.244 0.168 RESID 161 (L): -2.760 -0.032 0.026 0.147 0.075 -0.379 RESID 162 (A): -0.496 -0.314 -1.528 0.358 -0.482 -0.181 RESID 163 (V): 0.694 -0.273 0.753 0.474 0.253 0.343 RESID 164 (R): -4.954 -0.042 0.890 -0.999 -0.565 -0.011 RESID 165 (G): -0.716 ----- -1.929 1.268 ----- 0.207 RESID 166 (A): -2.119 0.033 -1.735 -2.383 0.556 -0.269 RESID 167 (Q): 1.685 -0.063 0.648 1.163 -0.129 -0.234 RESID 168 (A): 4.415 -0.109 -0.177 -0.364 0.220 0.042 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 144 Average Difference: 0.204 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 137 Average Difference: 0.024 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 148 Average Difference: -0.179 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 150 Average Difference: -0.125 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 136 Average Difference: 0.025 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 144 Average Difference: -0.105 +/- 0.641 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.292 -4.559 RESID 9 (I): HA 3.757 3.757 4.041 -0.284 RESID 9 (I): C 177.828 177.828 176.988 0.840 RESID 9 (I): CA 65.604 65.604 62.027 3.577 RESID 9 (I): CB 37.598 37.598 37.463 0.135 RESID 9 (I): H 7.366 7.366 8.139 -0.773 RESID 10 (A): N 121.080 121.080 123.770 -2.690 RESID 10 (A): HA 4.075 4.075 3.936 0.139 RESID 10 (A): C 180.921 180.921 179.334 1.587 RESID 10 (A): CA 55.603 55.603 55.321 0.282 RESID 10 (A): CB 17.984 17.984 17.910 0.074 RESID 10 (A): H 8.039 8.039 8.281 -0.242 RESID 11 (E): N 119.580 119.580 118.502 1.078 RESID 11 (E): HA 4.089 4.089 3.974 0.115 RESID 11 (E): C 179.561 179.561 178.828 0.733 RESID 11 (E): CA 59.885 59.885 59.755 0.130 RESID 11 (E): CB 29.463 29.463 29.141 0.322 RESID 11 (E): H 7.741 7.741 8.424 -0.683 RESID 12 (F): N 118.509 118.509 117.366 1.143 RESID 12 (F): HA 4.826 4.826 4.261 0.565 RESID 12 (F): C 179.000 179.000 178.341 0.659 RESID 12 (F): CA 60.164 60.164 60.227 -0.063 RESID 12 (F): CB 38.110 38.110 37.900 0.210 RESID 12 (F): H 8.470 8.470 7.331 1.139 RESID 13 (K): N 123.523 123.523 118.613 4.910 RESID 13 (K): HA 4.026 4.026 4.053 -0.027 RESID 13 (K): C 179.260 179.260 179.489 -0.229 RESID 13 (K): CA 60.164 60.164 59.437 0.727 RESID 13 (K): CB 31.833 31.833 31.669 0.164 RESID 13 (K): H 9.171 9.171 8.277 0.894 RESID 14 (E): N 120.415 120.415 118.975 1.440 RESID 14 (E): HA 4.095 4.095 4.188 -0.093 RESID 14 (E): C 179.851 179.851 179.224 0.627 RESID 14 (E): CA 59.586 59.586 59.020 0.566 RESID 14 (E): CB 29.561 29.561 29.249 0.312 RESID 14 (E): H 7.822 7.822 8.279 -0.457 RESID 15 (A): N 122.143 122.143 122.452 -0.309 RESID 15 (A): HA 4.130 4.130 4.229 -0.099 RESID 15 (A): C 178.222 178.222 179.839 -1.617 RESID 15 (A): CA 55.190 55.190 55.101 0.089 RESID 15 (A): CB 18.502 18.502 18.658 -0.156 RESID 15 (A): H 8.244 8.244 8.234 0.010 RESID 16 (F): N 119.809 119.809 118.675 1.134 RESID 16 (F): HA 4.012 4.012 4.378 -0.366 RESID 16 (F): C 177.444 177.444 177.258 0.186 RESID 16 (F): CA 62.064 62.064 60.134 1.930 RESID 16 (F): CB 39.432 39.432 39.478 -0.046 RESID 16 (F): H 8.891 8.891 8.457 0.434 RESID 17 (S): N 112.631 112.631 114.950 -2.319 RESID 17 (S): HA 4.034 4.034 4.369 -0.335 RESID 17 (S): C 174.675 174.675 176.400 -1.725 RESID 17 (S): CA 61.507 61.507 60.641 0.866 RESID 17 (S): CB 63.414 63.414 63.398 0.016 RESID 17 (S): H 7.910 7.910 8.246 -0.336 RESID 18 (L): N 120.614 120.614 122.209 -1.595 RESID 18 (L): HA 4.012 4.012 4.062 -0.050 RESID 18 (L): C 177.366 177.366 177.326 0.040 RESID 18 (L): CA 57.386 57.386 58.108 -0.722 RESID 18 (L): CB 41.595 41.595 42.224 -0.628 RESID 18 (L): H 7.423 7.423 7.780 -0.357 RESID 19 (F): N 114.602 114.602 115.088 -0.486 RESID 19 (F): C 176.961 176.961 176.179 0.782 RESID 19 (F): CA 59.484 59.484 58.965 0.519 RESID 19 (F): CB 40.769 40.769 40.026 0.743 RESID 19 (F): H 7.254 7.254 7.680 -0.426 RESID 22 (D): HA 4.575 4.575 4.559 0.016 RESID 22 (D): CA 52.648 52.648 54.490 -1.842 RESID 22 (D): CB 40.010 40.010 40.767 -0.757 RESID 23 (G): N 108.244 108.244 109.359 -1.115 RESID 23 (G): C 175.188 175.188 174.810 0.378 RESID 23 (G): CA 47.403 47.403 46.338 1.065 RESID 23 (G): H 7.555 7.555 8.413 -0.858 RESID 24 (D): N 120.667 120.667 119.436 1.231 RESID 24 (D): HA 4.469 4.469 4.557 -0.088 RESID 24 (D): C 177.457 177.457 177.787 -0.330 RESID 24 (D): CA 53.792 53.792 53.330 0.462 RESID 24 (D): CB 40.516 40.516 41.220 -0.704 RESID 24 (D): H 8.397 8.397 7.997 0.400 RESID 25 (G): N 112.989 112.989 109.084 3.905 RESID 25 (G): C 173.639 173.639 173.691 -0.052 RESID 25 (G): CA 45.501 45.501 45.309 0.192 RESID 25 (G): H 10.592 10.592 8.153 2.438 RESID 26 (T): N 112.948 112.948 113.479 -0.531 RESID 26 (T): HA 5.282 5.282 5.211 0.071 RESID 26 (T): C 172.853 172.853 172.705 0.148 RESID 26 (T): CA 59.817 59.817 60.895 -1.078 RESID 26 (T): CB 72.465 72.465 71.260 1.205 RESID 26 (T): H 8.121 8.121 8.313 -0.192 RESID 27 (I): N 127.195 127.195 122.590 4.605 RESID 27 (I): HA 4.913 4.913 4.648 0.265 RESID 27 (I): C 176.091 176.091 175.097 0.994 RESID 27 (I): CA 60.765 60.765 59.652 1.113 RESID 27 (I): CB 39.705 39.705 41.934 -2.229 RESID 27 (I): H 9.867 9.867 8.494 1.373 RESID 28 (T): N 116.655 116.655 116.192 0.463 RESID 28 (T): HA 4.790 4.790 4.844 -0.054 RESID 28 (T): C 176.696 176.696 176.483 0.213 RESID 28 (T): CA 59.590 59.590 59.863 -0.273 RESID 28 (T): CB 72.457 72.457 71.534 0.923 RESID 28 (T): H 8.457 8.457 8.028 0.429 RESID 29 (T): N 111.878 111.878 115.012 -3.134 RESID 29 (T): HA 4.188 4.188 3.917 0.271 RESID 29 (T): C 177.399 177.399 176.604 0.795 RESID 29 (T): CA 66.386 66.386 66.504 -0.118 RESID 29 (T): CB 67.726 67.726 67.763 -0.037 RESID 29 (T): H 9.211 9.211 8.923 0.288 RESID 30 (K): N 121.140 121.140 121.949 -0.809 RESID 30 (K): HA 4.077 4.077 3.946 0.131 RESID 30 (K): C 179.793 179.793 178.860 0.933 RESID 30 (K): CA 59.292 59.292 59.873 -0.581 RESID 30 (K): CB 32.447 32.447 31.811 0.636 RESID 30 (K): H 7.580 7.580 7.623 -0.043 RESID 31 (E): N 121.865 121.865 119.377 2.488 RESID 31 (E): HA 3.994 3.994 4.089 -0.095 RESID 31 (E): C 179.355 179.355 178.756 0.599 RESID 31 (E): CA 59.633 59.633 59.424 0.209 RESID 31 (E): CB 29.852 29.852 29.642 0.210 RESID 31 (E): H 7.708 7.708 7.541 0.167 RESID 32 (L): N 120.597 120.597 117.381 3.216 RESID 32 (L): HA 4.116 4.116 3.736 0.380 RESID 32 (L): C 178.885 178.885 178.923 -0.038 RESID 32 (L): CA 58.361 58.361 58.047 0.314 RESID 32 (L): CB 43.036 43.036 40.650 2.386 RESID 32 (L): H 8.688 8.688 7.693 0.995 RESID 33 (G): N 104.837 104.837 107.643 -2.806 RESID 33 (G): C 175.123 175.123 175.886 -0.763 RESID 33 (G): CA 48.247 48.247 47.564 0.683 RESID 33 (G): H 8.694 8.694 8.529 0.165 RESID 34 (T): N 117.631 117.631 118.977 -1.346 RESID 34 (T): HA 3.899 3.899 3.933 -0.034 RESID 34 (T): C 176.951 176.951 176.610 0.341 RESID 34 (T): CA 67.234 67.234 66.564 0.670 RESID 34 (T): CB 68.863 68.863 68.190 0.673 RESID 34 (T): H 7.960 7.960 7.896 0.064 RESID 35 (V): N 121.659 121.659 121.080 0.579 RESID 35 (V): HA 3.517 3.517 3.481 0.036 RESID 35 (V): C 178.265 178.265 177.587 0.678 RESID 35 (V): CA 66.675 66.675 65.928 0.747 RESID 35 (V): CB 31.293 31.293 30.679 0.614 RESID 35 (V): H 7.358 7.358 7.662 -0.304 RESID 36 (M): N 117.456 117.456 116.327 1.129 RESID 36 (M): C 179.088 179.088 178.928 0.160 RESID 36 (M): CA 60.477 60.477 59.096 1.381 RESID 36 (M): CB 32.443 32.443 32.625 -0.182 RESID 36 (M): H 8.194 8.194 7.917 0.277 RESID 37 (R): CA 59.147 59.147 58.935 0.212 RESID 37 (R): CB 30.350 30.350 29.926 0.424 RESID 38 (S): HA 4.085 4.085 4.179 -0.094 RESID 38 (S): C 173.788 173.788 174.776 -0.988 RESID 38 (S): CA 61.617 61.617 61.261 0.356 RESID 38 (S): CB 62.943 62.943 63.108 -0.165 RESID 39 (L): N 119.003 119.003 118.508 0.495 RESID 39 (L): HA 4.494 4.494 4.405 0.089 RESID 39 (L): C 176.470 176.470 177.605 -1.135 RESID 39 (L): CA 53.679 53.679 53.110 0.569 RESID 39 (L): CB 41.514 41.514 39.967 1.547 RESID 39 (L): H 7.230 7.230 7.521 -0.291 RESID 40 (G): N 105.026 105.026 107.513 -2.487 RESID 40 (G): C 174.322 174.322 174.819 -0.497 RESID 40 (G): CA 46.215 46.215 45.336 0.879 RESID 40 (G): H 7.698 7.698 8.154 -0.456 RESID 41 (Q): N 117.929 117.929 120.340 -2.411 RESID 41 (Q): C 174.557 174.557 175.036 -0.479 RESID 41 (Q): CB 30.844 30.844 29.641 1.203 RESID 41 (Q): H 7.866 7.866 7.985 -0.119 RESID 43 (P): HA 4.736 4.736 4.560 0.176 RESID 43 (P): C 177.805 177.805 176.455 1.350 RESID 43 (P): CA 62.505 62.505 62.902 -0.397 RESID 43 (P): CB 32.162 32.162 32.320 -0.158 RESID 44 (T): N 113.167 113.167 114.212 -1.045 RESID 44 (T): HA 4.684 4.684 4.625 0.059 RESID 44 (T): C 175.139 175.139 175.737 -0.598 RESID 44 (T): CA 60.556 60.556 59.330 1.226 RESID 44 (T): CB 71.064 71.064 71.362 -0.298 RESID 44 (T): H 8.798 8.798 7.769 1.029 RESID 45 (E): N 120.673 120.673 120.280 0.393 RESID 45 (E): HA 3.991 3.991 3.977 0.014 RESID 45 (E): C 178.940 178.940 178.878 0.062 RESID 45 (E): CA 59.901 59.901 59.670 0.230 RESID 45 (E): CB 29.029 29.029 29.162 -0.133 RESID 45 (E): H 8.812 8.812 8.945 -0.133 RESID 46 (A): N 120.576 120.576 121.547 -0.971 RESID 46 (A): HA 3.967 3.967 4.143 -0.176 RESID 46 (A): C 180.290 180.290 179.785 0.505 RESID 46 (A): CA 54.919 54.919 54.934 -0.015 RESID 46 (A): CB 18.161 18.161 18.041 0.120 RESID 46 (A): H 8.276 8.276 8.322 -0.047 RESID 47 (E): N 116.104 116.104 119.148 -3.044 RESID 47 (E): HA 4.000 4.000 4.036 -0.036 RESID 47 (E): C 180.224 180.224 179.082 1.142 RESID 47 (E): CA 58.931 58.931 59.466 -0.535 RESID 47 (E): CB 29.989 29.989 29.436 0.552 RESID 47 (E): H 7.425 7.425 7.840 -0.415 RESID 48 (L): N 120.425 120.425 119.402 1.023 RESID 48 (L): HA 4.050 4.050 3.931 0.119 RESID 48 (L): C 178.551 178.551 179.267 -0.716 RESID 48 (L): CA 57.839 57.839 58.131 -0.292 RESID 48 (L): CB 42.569 42.569 41.313 1.256 RESID 48 (L): H 8.121 8.121 7.951 0.170 RESID 49 (Q): N 118.372 118.372 118.327 0.045 RESID 49 (Q): HA 3.762 3.762 3.923 -0.161 RESID 49 (Q): C 178.567 178.567 178.292 0.275 RESID 49 (Q): CA 58.863 58.863 58.786 0.077 RESID 49 (Q): CB 28.242 28.242 27.998 0.244 RESID 49 (Q): H 8.302 8.302 8.188 0.114 RESID 50 (D): N 119.992 119.992 120.269 -0.277 RESID 50 (D): HA 4.360 4.360 4.353 0.007 RESID 50 (D): C 178.600 178.600 178.450 0.150 RESID 50 (D): CA 57.703 57.703 56.858 0.845 RESID 50 (D): CB 40.467 40.467 40.747 -0.280 RESID 50 (D): H 8.150 8.150 8.206 -0.056 RESID 51 (M): N 119.238 119.238 119.239 -0.001 RESID 51 (M): HA 3.981 3.981 4.008 -0.027 RESID 51 (M): C 179.006 179.006 178.756 0.250 RESID 51 (M): CA 59.443 59.443 59.335 0.108 RESID 51 (M): CB 33.380 33.380 32.840 0.541 RESID 51 (M): H 7.844 7.844 7.924 -0.080 RESID 52 (I): N 118.161 118.161 117.866 0.295 RESID 52 (I): HA 3.478 3.478 3.666 -0.188 RESID 52 (I): C 177.847 177.847 178.777 -0.930 RESID 52 (I): CA 64.995 64.995 64.414 0.581 RESID 52 (I): CB 37.123 37.123 36.589 0.534 RESID 52 (I): H 7.686 7.686 8.229 -0.543 RESID 53 (N): N 117.884 117.884 117.823 0.061 RESID 53 (N): HA 4.365 4.365 4.479 -0.114 RESID 53 (N): C 177.515 177.515 177.289 0.226 RESID 53 (N): CA 56.207 56.207 55.566 0.641 RESID 53 (N): CB 38.078 38.078 38.665 -0.587 RESID 53 (N): H 8.713 8.713 8.305 0.409 RESID 54 (E): N 116.178 116.178 117.657 -1.479 RESID 54 (E): HA 3.989 3.989 4.330 -0.341 RESID 54 (E): C 177.557 177.557 176.894 0.663 RESID 54 (E): CA 58.990 58.990 58.103 0.887 RESID 54 (E): CB 30.463 30.463 30.822 -0.359 RESID 54 (E): H 7.530 7.530 8.011 -0.481 RESID 55 (V): N 107.164 107.164 110.529 -3.365 RESID 55 (V): HA 4.522 4.522 4.406 0.116 RESID 55 (V): C 175.602 175.602 173.931 1.671 RESID 55 (V): CA 60.352 60.352 60.081 0.271 RESID 55 (V): CB 32.603 32.603 31.758 0.845 RESID 55 (V): H 7.175 7.175 7.611 -0.436 RESID 56 (D): N 122.126 122.126 120.273 1.853 RESID 56 (D): HA 4.599 4.599 5.215 -0.616 RESID 56 (D): C 176.182 176.182 175.733 0.449 RESID 56 (D): CA 53.806 53.806 53.580 0.226 RESID 56 (D): CB 40.270 40.270 42.656 -2.386 RESID 56 (D): H 7.569 7.569 7.427 0.142 RESID 57 (A): N 103.782 103.782 128.606 -24.824 RESID 57 (A): HA 4.180 4.180 4.375 -0.195 RESID 57 (A): C 178.584 178.584 177.958 0.626 RESID 57 (A): CA 54.344 54.344 53.096 1.248 RESID 57 (A): CB 19.524 19.524 19.581 -0.057 RESID 57 (A): H 8.515 8.515 8.533 -0.018 RESID 58 (D): N 113.602 113.602 120.154 -6.552 RESID 58 (D): HA 4.586 4.586 4.546 0.040 RESID 58 (D): C 177.756 177.756 177.251 0.505 RESID 58 (D): CA 52.762 52.762 54.795 -2.033 RESID 58 (D): CB 39.678 39.678 41.175 -1.496 RESID 58 (D): H 8.130 8.130 8.099 0.031 RESID 59 (G): N 109.195 109.195 107.914 1.281 RESID 59 (G): C 175.139 175.139 174.460 0.679 RESID 59 (G): CA 47.264 47.264 45.107 2.157 RESID 59 (G): H 7.694 7.694 8.730 -1.036 RESID 60 (N): HA 4.605 4.605 4.818 -0.213 RESID 61 (G): N 113.316 113.316 109.637 3.679 RESID 61 (G): C 173.234 173.234 173.117 0.117 RESID 61 (G): CA 45.698 45.698 46.290 -0.592 RESID 61 (G): H 10.633 10.633 8.492 2.141 RESID 62 (T): N 108.892 108.892 109.477 -0.585 RESID 62 (T): HA 4.736 4.736 4.981 -0.245 RESID 62 (T): C 173.091 173.091 173.507 -0.416 RESID 62 (T): CA 59.617 59.617 59.656 -0.039 RESID 62 (T): CB 72.004 72.004 72.578 -0.574 RESID 62 (T): H 7.673 7.673 7.674 -0.001 RESID 63 (I): N 123.324 123.324 124.129 -0.805 RESID 63 (I): HA 5.129 5.129 4.758 0.371 RESID 63 (I): C 175.652 175.652 175.389 0.263 RESID 63 (I): CA 60.486 60.486 60.566 -0.081 RESID 63 (I): CB 39.957 39.957 40.002 -0.045 RESID 63 (I): H 8.907 8.907 8.902 0.005 RESID 64 (D): N 128.253 128.253 128.621 -0.368 RESID 64 (D): HA 5.321 5.321 4.743 0.578 RESID 64 (D): C 176.431 176.431 177.915 -1.484 RESID 64 (D): CA 52.331 52.331 54.557 -2.226 RESID 64 (D): CB 42.053 42.053 42.660 -0.607 RESID 64 (D): H 8.864 8.864 9.173 -0.309 RESID 65 (F): N 118.583 118.583 120.908 -2.325 RESID 65 (F): HA 3.860 3.860 4.553 -0.693 RESID 65 (F): C 173.458 173.458 174.771 -1.313 RESID 65 (F): CA 63.799 63.799 62.612 1.187 RESID 65 (F): CB 35.880 35.880 36.983 -1.103 RESID 65 (F): H 8.962 8.962 8.745 0.217 RESID 66 (P): HA 4.118 4.118 3.616 0.502 RESID 66 (P): C 180.038 180.038 178.625 1.413 RESID 66 (P): CA 66.690 66.690 64.853 1.837 RESID 66 (P): CB 30.677 30.677 30.878 -0.201 RESID 67 (E): N 118.402 118.402 119.791 -1.389 RESID 67 (E): C 178.737 178.737 178.806 -0.069 RESID 67 (E): CA 59.008 59.008 59.640 -0.632 RESID 67 (E): CB 29.685 29.685 29.096 0.589 RESID 67 (E): H 7.953 7.953 7.953 -0.000 RESID 68 (F): N 123.421 123.421 120.002 3.419 RESID 68 (F): HA 3.972 3.972 4.182 -0.210 RESID 68 (F): C 177.184 177.184 177.608 -0.424 RESID 68 (F): CA 61.338 61.338 61.105 0.233 RESID 68 (F): CB 39.969 39.969 39.134 0.835 RESID 68 (F): H 8.928 8.928 7.660 1.268 RESID 69 (L): N 119.284 119.284 118.943 0.341 RESID 69 (L): HA 3.335 3.335 3.562 -0.227 RESID 69 (L): C 178.987 178.987 179.272 -0.285 RESID 69 (L): CA 57.862 57.862 57.894 -0.032 RESID 69 (L): CB 40.832 40.832 40.091 0.741 RESID 69 (L): H 8.374 8.374 7.505 0.869 RESID 70 (T): N 116.017 116.017 115.338 0.679 RESID 70 (T): HA 4.338 4.338 3.778 0.560 RESID 70 (T): C 176.169 176.169 176.724 -0.555 RESID 70 (T): CA 66.700 66.700 66.653 0.048 RESID 70 (T): CB 68.379 68.379 68.656 -0.277 RESID 70 (T): H 7.493 7.493 8.059 -0.566 RESID 71 (M): N 121.915 121.915 121.797 0.118 RESID 71 (M): HA 3.718 3.718 3.920 -0.202 RESID 71 (M): C 178.190 178.190 177.539 0.651 RESID 71 (M): CA 59.335 59.335 58.397 0.938 RESID 71 (M): CB 33.894 33.894 32.179 1.715 RESID 71 (M): H 7.924 7.924 7.895 0.029 RESID 72 (M): N 116.973 116.973 117.366 -0.393 RESID 72 (M): HA 3.968 3.968 3.992 -0.024 RESID 72 (M): C 178.211 178.211 178.576 -0.365 RESID 72 (M): CA 56.059 56.059 59.150 -3.091 RESID 72 (M): CB 31.639 31.639 32.409 -0.770 RESID 72 (M): H 8.276 8.276 8.015 0.261 RESID 73 (A): N 122.499 122.499 122.295 0.204 RESID 73 (A): HA 3.950 3.950 3.841 0.109 RESID 73 (A): C 180.231 180.231 179.462 0.769 RESID 73 (A): CA 54.953 54.953 55.130 -0.177 RESID 73 (A): CB 18.032 18.032 17.728 0.304 RESID 73 (A): H 8.240 8.240 8.498 -0.258 RESID 74 (R): N 116.098 116.098 118.644 -2.546 RESID 74 (R): HA 3.992 3.992 3.998 -0.006 RESID 74 (R): C 178.567 178.567 178.623 -0.056 RESID 74 (R): CA 58.825 58.825 58.463 0.362 RESID 74 (R): CB 30.075 30.075 29.640 0.436 RESID 74 (R): H 7.420 7.420 7.988 -0.568 RESID 75 (K): N 119.046 119.046 121.104 -2.058 RESID 75 (K): HA 4.043 4.043 4.098 -0.055 RESID 75 (K): C 179.045 179.045 178.556 0.489 RESID 75 (K): CA 57.889 57.889 58.452 -0.563 RESID 75 (K): CB 31.766 31.766 31.695 0.071 RESID 75 (K): H 7.862 7.862 8.285 -0.423 RESID 76 (M): N 116.772 116.772 119.299 -2.527 RESID 76 (M): H 8.099 8.099 8.304 -0.205 RESID 78 (D): HA 4.634 4.634 4.830 -0.196 RESID 78 (D): C 176.395 176.395 175.317 1.078 RESID 78 (D): CA 54.644 54.644 53.397 1.247 RESID 78 (D): CB 41.474 41.474 42.048 -0.575 RESID 79 (T): N 113.904 113.904 114.586 -0.682 RESID 79 (T): HA 4.215 4.215 4.213 0.002 RESID 79 (T): C 174.204 174.204 174.572 -0.368 RESID 79 (T): CA 62.264 62.264 63.177 -0.913 RESID 79 (T): CB 69.884 69.884 69.424 0.460 RESID 79 (T): H 8.039 8.039 8.536 -0.497 RESID 80 (D): N 123.572 123.572 121.837 1.735 RESID 80 (D): HA 4.720 4.720 4.580 0.140 RESID 80 (D): C 176.221 176.221 176.534 -0.313 RESID 80 (D): CA 54.315 54.315 55.428 -1.113 RESID 80 (D): CB 41.427 41.427 40.486 0.941 RESID 80 (D): H 8.441 8.441 8.038 0.403 RESID 81 (S): N 117.879 117.879 118.799 -0.920 RESID 81 (S): HA 3.925 3.925 4.483 -0.558 RESID 81 (S): C 175.264 175.264 175.947 -0.683 RESID 81 (S): CA 58.860 58.860 59.221 -0.361 RESID 81 (S): CB 63.790 63.790 64.406 -0.616 RESID 81 (S): H 8.503 8.503 8.272 0.231 RESID 82 (E): N 123.206 123.206 123.599 -0.393 RESID 82 (E): HA 4.058 4.058 4.017 0.041 RESID 82 (E): C 178.378 178.378 178.621 -0.243 RESID 82 (E): CA 59.586 59.586 59.930 -0.344 RESID 82 (E): CB 29.603 29.603 29.044 0.559 RESID 82 (E): H 8.563 8.563 8.985 -0.422 RESID 83 (E): N 119.262 119.262 118.463 0.799 RESID 83 (E): HA 3.957 3.957 4.008 -0.051 RESID 83 (E): C 178.606 178.606 178.591 0.015 RESID 83 (E): CA 59.669 59.669 59.882 -0.213 RESID 83 (E): CB 29.355 29.355 29.138 0.217 RESID 83 (E): H 7.728 7.728 8.670 -0.942 RESID 84 (E): N 118.432 118.432 119.954 -1.522 RESID 84 (E): HA 4.107 4.107 4.048 0.059 RESID 84 (E): C 179.436 179.436 178.977 0.459 RESID 84 (E): CA 59.503 59.503 59.201 0.302 RESID 84 (E): CB 29.107 29.107 29.569 -0.462 RESID 84 (E): H 8.346 8.346 8.084 0.262 RESID 85 (I): N 120.925 120.925 120.342 0.583 RESID 85 (I): HA 3.748 3.748 3.789 -0.041 RESID 85 (I): C 177.661 177.661 178.270 -0.609 RESID 85 (I): CA 65.490 65.490 65.594 -0.104 RESID 85 (I): CB 37.431 37.431 37.829 -0.398 RESID 85 (I): H 7.821 7.821 8.213 -0.392 RESID 86 (R): N 121.916 121.916 118.939 2.977 RESID 86 (R): HA 4.136 4.136 3.769 0.367 RESID 86 (R): C 179.208 179.208 178.960 0.248 RESID 86 (R): CA 60.371 60.371 59.652 0.719 RESID 86 (R): CB 30.098 30.098 29.831 0.267 RESID 86 (R): H 8.432 8.432 8.266 0.166 RESID 87 (E): N 118.261 118.261 118.549 -0.288 RESID 87 (E): HA 4.112 4.112 3.908 0.204 RESID 87 (E): C 178.516 178.516 178.644 -0.128 RESID 87 (E): CA 59.025 59.025 59.341 -0.316 RESID 87 (E): CB 29.170 29.170 29.283 -0.113 RESID 87 (E): H 8.225 8.225 8.287 -0.062 RESID 88 (A): N 121.009 121.009 122.649 -1.640 RESID 88 (A): HA 3.827 3.827 3.465 0.362 RESID 88 (A): C 177.947 177.947 178.144 -0.197 RESID 88 (A): CA 54.861 54.861 54.845 0.016 RESID 88 (A): CB 17.955 17.955 18.256 -0.301 RESID 88 (A): H 7.789 7.789 8.018 -0.229 RESID 89 (F): N 117.164 117.164 118.398 -1.234 RESID 89 (F): C 176.134 176.134 177.384 -1.250 RESID 89 (F): CA 62.650 62.650 60.592 2.058 RESID 89 (F): CB 38.893 38.893 39.030 -0.137 RESID 89 (F): H 8.337 8.337 7.457 0.880 RESID 90 (R): N 114.900 114.900 117.467 -2.567 RESID 90 (R): HA 3.914 3.914 4.071 -0.157 RESID 90 (R): C 178.296 178.296 177.570 0.726 RESID 90 (R): CA 59.079 59.079 57.785 1.294 RESID 90 (R): CB 30.093 30.093 30.254 -0.161 RESID 90 (R): H 7.681 7.681 7.814 -0.133 RESID 91 (V): N 116.927 116.927 115.544 1.383 RESID 91 (V): HA 3.607 3.607 3.938 -0.331 RESID 91 (V): C 177.964 177.964 177.171 0.793 RESID 91 (V): CA 64.960 64.960 63.706 1.254 RESID 91 (V): CB 31.619 31.619 31.181 0.438 RESID 91 (V): H 7.405 7.405 7.566 -0.161 RESID 92 (F): N 119.026 119.026 116.870 2.156 RESID 92 (F): HA 4.362 4.362 4.333 0.029 RESID 92 (F): C 177.639 177.639 175.789 1.850 RESID 92 (F): CA 57.721 57.721 58.294 -0.573 RESID 92 (F): CB 38.427 38.427 38.816 -0.390 RESID 92 (F): H 7.886 7.886 7.477 0.409 RESID 93 (D): N 118.238 118.238 118.706 -0.468 RESID 93 (D): HA 4.462 4.462 4.997 -0.535 RESID 93 (D): C 176.979 176.979 176.458 0.521 RESID 93 (D): CA 52.148 52.148 52.681 -0.533 RESID 93 (D): CB 38.149 38.149 40.190 -2.041 RESID 93 (D): H 8.009 8.009 7.490 0.519 RESID 94 (K): N 125.792 125.792 125.117 0.675 RESID 94 (K): C 178.213 178.213 177.875 0.338 RESID 94 (K): CA 59.318 59.318 58.885 0.433 RESID 94 (K): CB 31.028 31.028 32.534 -1.506 RESID 94 (K): H 7.428 7.428 8.100 -0.672 RESID 95 (D): N 113.833 113.833 115.749 -1.916 RESID 95 (D): C 177.718 177.718 177.465 0.253 RESID 95 (D): CA 52.945 52.945 54.139 -1.194 RESID 95 (D): CB 39.743 39.743 40.477 -0.734 RESID 95 (D): H 8.159 8.159 7.940 0.219 RESID 96 (G): N 109.414 109.414 108.054 1.360 RESID 96 (G): C 175.093 175.093 175.228 -0.135 RESID 96 (G): CA 47.254 47.254 45.794 1.460 RESID 96 (G): H 7.848 7.848 8.153 -0.305 RESID 97 (N): N 119.590 119.590 118.030 1.560 RESID 97 (N): HA 4.612 4.612 4.554 0.058 RESID 97 (N): C 175.937 175.937 176.677 -0.740 RESID 97 (N): CA 52.888 52.888 53.436 -0.548 RESID 97 (N): CB 38.320 38.320 39.285 -0.965 RESID 97 (N): H 8.338 8.338 8.655 -0.317 RESID 98 (G): N 112.940 112.940 107.565 5.375 RESID 98 (G): C 172.429 172.429 172.693 -0.264 RESID 98 (G): CA 45.092 45.092 45.009 0.083 RESID 98 (G): H 10.695 10.695 8.737 1.958 RESID 99 (Y): N 115.544 115.544 118.197 -2.653 RESID 99 (Y): HA 5.087 5.087 5.337 -0.250 RESID 99 (Y): C 174.859 174.859 174.750 0.109 RESID 99 (Y): CA 56.018 56.018 57.362 -1.344 RESID 99 (Y): CB 43.353 43.353 42.089 1.264 RESID 99 (Y): H 7.597 7.597 8.439 -0.842 RESID 100 (I): N 127.078 127.078 125.716 1.362 RESID 100 (I): HA 4.789 4.789 4.619 0.170 RESID 100 (I): C 175.387 175.387 176.059 -0.672 RESID 100 (I): CA 61.006 61.006 61.225 -0.219 RESID 100 (I): CB 38.790 38.790 38.817 -0.027 RESID 100 (I): H 10.267 10.267 9.391 0.876 RESID 101 (S): N 124.102 124.102 123.592 0.510 RESID 101 (S): HA 4.417 4.417 5.114 -0.697 RESID 101 (S): C 175.360 175.360 175.223 0.137 RESID 101 (S): CA 56.036 56.036 56.899 -0.863 RESID 101 (S): CB 66.896 66.896 65.198 1.698 RESID 101 (S): H 8.985 8.985 8.310 0.675 RESID 102 (A): N 122.780 122.780 124.064 -1.284 RESID 102 (A): HA 3.744 3.744 3.973 -0.229 RESID 102 (A): C 179.175 179.175 178.611 0.564 RESID 102 (A): CA 56.290 56.290 55.496 0.794 RESID 102 (A): CB 18.027 18.027 18.267 -0.240 RESID 102 (A): H 9.269 9.269 9.113 0.156 RESID 103 (A): N 118.513 118.513 121.258 -2.745 RESID 103 (A): HA 4.011 4.011 3.961 0.050 RESID 103 (A): C 181.521 181.521 179.342 2.179 RESID 103 (A): CA 55.354 55.354 55.291 0.063 RESID 103 (A): CB 18.291 18.291 18.276 0.015 RESID 103 (A): H 8.321 8.321 8.357 -0.036 RESID 104 (E): N 119.550 119.550 119.481 0.069 RESID 104 (E): HA 4.006 4.006 4.001 0.005 RESID 104 (E): C 179.750 179.750 179.294 0.456 RESID 104 (E): CA 59.169 59.169 59.899 -0.730 RESID 104 (E): CB 29.215 29.215 29.269 -0.054 RESID 104 (E): H 7.867 7.867 8.374 -0.507 RESID 105 (L): N 122.688 122.688 119.904 2.784 RESID 105 (L): HA 3.918 3.918 3.857 0.061 RESID 105 (L): C 178.233 178.233 178.704 -0.471 RESID 105 (L): CA 57.734 57.734 58.132 -0.398 RESID 105 (L): CB 42.020 42.020 41.631 0.389 RESID 105 (L): H 8.746 8.746 7.769 0.977 RESID 106 (R): N 118.835 118.835 118.278 0.557 RESID 106 (R): HA 3.650 3.650 3.795 -0.144 RESID 106 (R): C 178.742 178.742 178.833 -0.091 RESID 106 (R): CA 59.963 59.963 60.201 -0.238 RESID 106 (R): CB 30.046 30.046 30.009 0.037 RESID 106 (R): H 8.684 8.684 8.282 0.402 RESID 107 (H): N 119.258 119.258 119.149 0.109 RESID 107 (H): HA 4.267 4.267 4.298 -0.031 RESID 107 (H): C 177.244 177.244 177.891 -0.647 RESID 107 (H): CA 60.152 60.152 58.925 1.227 RESID 107 (H): CB 30.575 30.575 30.278 0.297 RESID 107 (H): H 7.691 7.691 8.214 -0.523 RESID 108 (V): N 118.996 118.996 120.488 -1.492 RESID 108 (V): HA 3.438 3.438 3.706 -0.268 RESID 108 (V): C 177.998 177.998 178.506 -0.508 RESID 108 (V): CA 66.431 66.431 67.099 -0.668 RESID 108 (V): CB 31.424 31.424 31.602 -0.178 RESID 108 (V): H 7.599 7.599 8.272 -0.673 RESID 109 (M): N 114.880 114.880 116.291 -1.411 RESID 109 (M): C 179.119 179.119 178.830 0.289 RESID 109 (M): CA 56.979 56.979 58.221 -1.242 RESID 109 (M): CB 29.253 29.253 32.174 -2.921 RESID 109 (M): H 7.911 7.911 8.315 -0.404 RESID 110 (T): N 116.943 116.943 116.718 0.225 RESID 110 (T): HA 4.229 4.229 4.116 0.113 RESID 110 (T): C 178.506 178.506 176.039 2.467 RESID 110 (T): CA 66.573 66.573 66.683 -0.110 RESID 110 (T): CB 68.575 68.575 68.616 -0.041 RESID 110 (T): H 8.353 8.353 8.156 0.197 RESID 111 (N): N 123.829 123.829 119.975 3.854 RESID 111 (N): HA 4.362 4.362 4.384 -0.022 RESID 111 (N): C 177.197 177.197 177.393 -0.196 RESID 111 (N): CA 55.959 55.959 55.936 0.023 RESID 111 (N): CB 37.223 37.223 38.427 -1.204 RESID 111 (N): H 8.053 8.053 8.296 -0.243 RESID 112 (L): N 119.036 119.036 116.521 2.515 RESID 112 (L): HA 4.170 4.170 4.353 -0.183 RESID 112 (L): C 176.377 176.377 178.215 -1.838 RESID 112 (L): CA 55.505 55.505 56.974 -1.468 RESID 112 (L): CB 42.360 42.360 42.933 -0.573 RESID 112 (L): H 7.794 7.794 7.794 0.000 RESID 113 (G): N 106.045 106.045 105.210 0.835 RESID 113 (G): C 174.248 174.248 174.700 -0.452 RESID 113 (G): CA 45.307 45.307 44.634 0.673 RESID 113 (G): H 7.741 7.741 7.724 0.017 RESID 114 (E): N 120.556 120.556 121.728 -1.172 RESID 114 (E): HA 4.310 4.310 4.118 0.192 RESID 114 (E): C 174.993 174.993 176.115 -1.122 RESID 114 (E): CA 54.637 54.637 56.606 -1.969 RESID 114 (E): CB 31.217 31.217 29.714 1.503 RESID 114 (E): H 7.980 7.980 8.094 -0.114 RESID 115 (K): N 124.986 124.986 126.306 -1.320 RESID 115 (K): HA 4.334 4.334 4.184 0.150 RESID 115 (K): C 175.285 175.285 175.587 -0.302 RESID 115 (K): CA 55.581 55.581 56.819 -1.238 RESID 115 (K): CB 31.973 31.973 32.602 -0.629 RESID 115 (K): H 8.613 8.613 8.282 0.331 RESID 116 (L): N 125.243 125.243 126.830 -1.587 RESID 116 (L): HA 4.688 4.688 4.828 -0.140 RESID 116 (L): C 178.365 178.365 176.560 1.805 RESID 116 (L): CA 54.348 54.348 54.096 0.252 RESID 116 (L): CB 44.289 44.289 45.574 -1.285 RESID 116 (L): H 8.066 8.066 8.208 -0.142 RESID 117 (T): N 114.324 114.324 115.810 -1.486 RESID 117 (T): HA 4.713 4.713 4.626 0.087 RESID 117 (T): C 175.539 175.539 174.138 1.401 RESID 117 (T): CA 60.756 60.756 60.145 0.611 RESID 117 (T): CB 71.144 71.144 71.065 0.079 RESID 117 (T): H 9.228 9.228 8.119 1.109 RESID 118 (D): N 121.016 121.016 121.221 -0.205 RESID 118 (D): HA 4.155 4.155 4.222 -0.067 RESID 118 (D): H 8.919 8.919 8.782 0.137 RESID 119 (E): N 121.016 121.016 117.931 3.085 RESID 119 (E): C 179.204 179.204 179.005 0.199 RESID 119 (E): CA 58.070 58.070 59.467 -1.397 RESID 119 (E): CB 29.044 29.044 29.072 -0.028 RESID 119 (E): H 8.919 8.919 8.922 -0.003 RESID 120 (E): N 120.566 120.566 120.234 0.332 RESID 120 (E): HA 4.001 4.001 3.968 0.033 RESID 120 (E): C 180.329 180.329 178.887 1.442 RESID 120 (E): CA 59.091 59.091 59.276 -0.185 RESID 120 (E): CB 30.638 30.638 29.519 1.119 RESID 120 (E): H 7.732 7.732 7.689 0.043 RESID 121 (V): N 121.875 121.875 119.394 2.481 RESID 121 (V): HA 3.465 3.465 3.587 -0.122 RESID 121 (V): C 177.477 177.477 178.425 -0.948 RESID 121 (V): CA 67.171 67.171 66.589 0.582 RESID 121 (V): CB 31.434 31.434 31.131 0.303 RESID 121 (V): H 8.104 8.104 7.482 0.622 RESID 122 (D): N 120.566 120.566 119.136 1.430 RESID 122 (D): HA 4.335 4.335 4.372 -0.037 RESID 122 (D): C 179.298 179.298 178.833 0.465 RESID 122 (D): CA 57.839 57.839 57.548 0.291 RESID 122 (D): CB 40.312 40.312 40.259 0.053 RESID 122 (D): H 8.089 8.089 8.260 -0.171 RESID 123 (E): N 119.821 119.821 120.854 -1.033 RESID 123 (E): HA 4.049 4.049 4.052 -0.003 RESID 123 (E): C 178.749 178.749 178.727 0.022 RESID 123 (E): CA 59.318 59.318 59.480 -0.162 RESID 123 (E): CB 29.386 29.386 29.757 -0.371 RESID 123 (E): H 8.105 8.105 7.885 0.220 RESID 124 (M): N 119.288 119.288 118.049 1.239 RESID 124 (M): C 180.865 180.865 179.029 1.836 RESID 124 (M): CA 60.684 60.684 59.052 1.632 RESID 124 (M): CB 33.141 33.141 32.036 1.105 RESID 124 (M): H 7.726 7.726 8.136 -0.410 RESID 125 (I): HA 3.729 3.729 4.032 -0.303 RESID 125 (I): C 177.341 177.341 177.925 -0.584 RESID 125 (I): CA 63.801 63.801 63.326 0.475 RESID 125 (I): CB 35.565 35.565 36.998 -1.433 RESID 126 (R): N 118.555 118.555 119.536 -0.981 RESID 126 (R): C 179.164 179.164 178.130 1.034 RESID 126 (R): CA 59.924 59.924 59.311 0.613 RESID 126 (R): CB 29.865 29.865 30.248 -0.383 RESID 126 (R): H 8.380 8.380 7.963 0.417 RESID 127 (E): HA 3.925 3.925 4.358 -0.433 RESID 127 (E): CA 59.057 59.057 57.678 1.379 RESID 127 (E): CB 30.828 30.828 30.301 0.527 RESID 128 (A): N 116.764 116.764 119.628 -2.864 RESID 128 (A): HA 4.417 4.417 4.259 0.158 RESID 128 (A): C 177.885 177.885 176.482 1.403 RESID 128 (A): CA 51.955 51.955 52.533 -0.578 RESID 128 (A): CB 22.567 22.567 19.810 2.757 RESID 128 (A): H 7.152 7.152 7.727 -0.575 RESID 129 (D): N 117.762 117.762 117.564 0.198 RESID 129 (D): HA 4.477 4.477 5.258 -0.781 RESID 129 (D): C 175.935 175.935 176.650 -0.715 RESID 129 (D): CA 54.515 54.515 52.082 2.433 RESID 129 (D): CB 40.745 40.745 41.921 -1.176 RESID 129 (D): H 8.007 8.007 7.708 0.299 RESID 130 (I): N 128.249 128.249 124.627 3.622 RESID 130 (I): HA 3.864 3.864 3.830 0.034 RESID 130 (I): C 177.764 177.764 177.397 0.367 RESID 130 (I): CA 63.548 63.548 63.902 -0.354 RESID 130 (I): CB 38.648 38.648 38.349 0.299 RESID 130 (I): H 8.412 8.412 7.917 0.495 RESID 131 (D): N 116.430 116.430 116.536 -0.106 RESID 131 (D): HA 4.534 4.534 4.608 -0.074 RESID 131 (D): C 178.313 178.313 177.159 1.154 RESID 131 (D): CA 53.884 53.884 54.896 -1.012 RESID 131 (D): CB 39.962 39.962 40.955 -0.993 RESID 131 (D): H 8.254 8.254 8.317 -0.063 RESID 132 (G): N 108.460 108.460 109.007 -0.547 RESID 132 (G): C 175.211 175.211 174.727 0.484 RESID 132 (G): CA 47.603 47.603 46.141 1.462 RESID 132 (G): H 7.547 7.547 7.914 -0.367 RESID 133 (D): N 120.909 120.909 119.456 1.453 RESID 133 (D): HA 4.463 4.463 4.560 -0.097 RESID 133 (D): C 177.691 177.691 177.713 -0.022 RESID 133 (D): CA 53.814 53.814 52.707 1.107 RESID 133 (D): CB 40.298 40.298 39.973 0.325 RESID 133 (D): H 8.339 8.339 8.352 -0.013 RESID 134 (G): N 112.704 112.704 107.748 4.956 RESID 134 (G): C 172.722 172.722 173.685 -0.963 RESID 134 (G): CA 46.037 46.037 45.520 0.517 RESID 134 (G): H 10.396 10.396 7.908 2.488 RESID 135 (Q): N 114.799 114.799 118.386 -3.587 RESID 135 (Q): HA 4.864 4.864 5.101 -0.237 RESID 135 (Q): C 174.760 174.760 174.912 -0.152 RESID 135 (Q): CA 53.321 53.321 54.735 -1.414 RESID 135 (Q): CB 32.065 32.065 33.065 -1.000 RESID 135 (Q): H 7.975 7.975 8.690 -0.715 RESID 136 (V): N 125.364 125.364 125.136 0.228 RESID 136 (V): HA 5.208 5.208 4.638 0.570 RESID 136 (V): C 175.831 175.831 175.492 0.339 RESID 136 (V): CA 61.817 61.817 61.635 0.182 RESID 136 (V): CB 33.674 33.674 33.058 0.616 RESID 136 (V): H 9.169 9.169 9.255 -0.086 RESID 137 (N): N 129.155 129.155 123.977 5.178 RESID 137 (N): C 174.737 174.737 175.630 -0.893 RESID 137 (N): CA 51.351 51.351 50.568 0.783 RESID 137 (N): CB 38.323 38.323 41.304 -2.981 RESID 137 (N): H 9.652 9.652 8.439 1.213 RESID 138 (Y): N 118.504 118.504 122.396 -3.892 RESID 138 (Y): HA 3.279 3.279 3.608 -0.329 RESID 138 (Y): C 176.174 176.174 176.860 -0.686 RESID 138 (Y): CA 62.574 62.574 61.476 1.098 RESID 138 (Y): CB 37.730 37.730 38.085 -0.355 RESID 138 (Y): H 8.460 8.460 8.623 -0.163 RESID 139 (E): N 118.644 118.644 117.176 1.468 RESID 139 (E): HA 3.548 3.548 3.696 -0.148 RESID 139 (E): C 180.265 180.265 178.574 1.691 RESID 139 (E): CA 60.486 60.486 59.826 0.660 RESID 139 (E): CB 28.991 28.991 28.474 0.517 RESID 139 (E): H 8.136 8.136 8.772 -0.636 RESID 140 (E): N 120.030 120.030 117.343 2.687 RESID 140 (E): HA 3.888 3.888 4.073 -0.185 RESID 140 (E): C 179.627 179.627 177.943 1.684 RESID 140 (E): CA 58.677 58.677 57.959 0.718 RESID 140 (E): CB 29.727 29.727 29.337 0.390 RESID 140 (E): H 8.798 8.798 8.450 0.348 RESID 141 (F): N 123.154 123.154 121.234 1.920 RESID 141 (F): HA 3.697 3.697 3.986 -0.289 RESID 141 (F): C 176.952 176.952 177.895 -0.943 RESID 141 (F): CA 62.052 62.052 60.641 1.411 RESID 141 (F): CB 40.131 40.131 39.700 0.431 RESID 141 (F): H 8.633 8.633 7.810 0.823 RESID 142 (V): N 120.046 120.046 117.399 2.647 RESID 142 (V): HA 2.956 2.956 3.601 -0.645 RESID 142 (V): C 179.627 179.627 177.300 2.327 RESID 142 (V): CA 67.243 67.243 65.413 1.830 RESID 142 (V): CB 31.140 31.140 31.035 0.105 RESID 142 (V): H 8.894 8.894 8.167 0.727 RESID 143 (Q): N 118.996 118.996 119.991 -0.995 RESID 143 (Q): HA 3.776 3.776 3.969 -0.193 RESID 143 (Q): C 178.443 178.443 177.756 0.687 RESID 143 (Q): CA 59.129 59.129 58.168 0.961 RESID 143 (Q): CB 27.743 27.743 28.161 -0.418 RESID 143 (Q): H 7.627 7.627 7.709 -0.082 RESID 144 (M): N 116.361 116.361 118.014 -1.653 RESID 144 (M): HA 4.169 4.169 4.084 0.085 RESID 144 (M): C 178.418 178.418 176.961 1.457 RESID 144 (M): CA 56.137 56.137 57.695 -1.558 RESID 144 (M): CB 31.095 31.095 32.435 -1.340 RESID 144 (M): H 7.179 7.179 7.205 -0.026 RESID 145 (M): N 115.373 115.373 116.837 -1.464 RESID 145 (M): HA 4.334 4.334 4.542 -0.208 RESID 145 (M): C 177.217 177.217 175.666 1.551 RESID 145 (M): CA 55.296 55.296 55.246 0.050 RESID 145 (M): CB 34.458 34.458 34.111 0.347 RESID 145 (M): H 7.776 7.776 7.622 0.154 RESID 146 (T): N 107.988 107.988 112.956 -4.968 RESID 146 (T): HA 4.239 4.239 4.427 -0.188 RESID 146 (T): C 175.378 175.378 174.871 0.507 RESID 146 (T): CA 61.625 61.625 61.671 -0.046 RESID 146 (T): CB 70.817 70.817 68.332 2.485 RESID 146 (T): H 7.736 7.736 7.721 0.015 RESID 147 (G): N 110.157 110.157 110.209 -0.052 RESID 147 (G): C 174.046 174.046 174.126 -0.080 RESID 147 (G): CA 45.544 45.544 44.749 0.795 RESID 147 (G): H 7.793 7.793 8.153 -0.360 RESID 150 (T): HA 4.239 4.239 4.506 -0.267 RESID 150 (T): C 174.397 174.397 173.700 0.697 RESID 150 (T): CA 61.260 61.260 61.250 0.010 RESID 150 (T): CB 70.358 70.358 68.733 1.625 RESID 151 (A): N 126.304 126.304 125.093 1.211 RESID 151 (A): HA 4.288 4.288 4.668 -0.380 RESID 151 (A): C 177.678 177.678 176.491 1.187 RESID 151 (A): CA 52.148 52.148 50.243 1.905 RESID 151 (A): CB 19.419 19.419 21.042 -1.623 RESID 151 (A): H 8.618 8.618 7.610 1.008 RESID 152 (A): N 123.861 123.861 122.064 1.797 RESID 152 (A): HA 4.118 4.118 4.401 -0.283 RESID 152 (A): C 178.823 178.823 178.390 0.433 RESID 152 (A): CA 53.494 53.494 51.623 1.871 RESID 152 (A): CB 18.757 18.757 18.291 0.466 RESID 152 (A): H 8.354 8.354 8.698 -0.344 RESID 153 (G): N 109.984 109.984 107.889 2.095 RESID 153 (G): C 174.389 174.389 175.762 -1.373 RESID 153 (G): CA 45.131 45.131 47.150 -2.019 RESID 153 (G): H 9.028 9.028 8.491 0.537 RESID 154 (S): N 113.934 113.934 117.756 -3.822 RESID 154 (S): HA 4.255 4.255 4.138 0.117 RESID 154 (S): C 177.929 177.929 176.608 1.321 RESID 154 (S): CA 59.379 59.379 61.859 -2.480 RESID 154 (S): CB 64.090 64.090 62.514 1.576 RESID 154 (S): H 7.962 7.962 8.112 -0.150 RESID 155 (G): N 115.337 115.337 109.374 5.963 RESID 155 (G): C 175.891 175.891 175.641 0.250 RESID 155 (G): CA 47.646 47.646 46.952 0.694 RESID 155 (G): H 9.451 9.451 7.783 1.668 RESID 156 (W): N 119.600 119.600 121.919 -2.319 RESID 156 (W): HA 4.271 4.271 4.279 -0.008 RESID 156 (W): C 178.947 178.947 178.802 0.145 RESID 156 (W): CA 60.164 60.164 60.133 0.031 RESID 156 (W): CB 29.603 29.603 29.195 0.408 RESID 156 (W): H 8.542 8.542 7.326 1.216 RESID 157 (R): N 118.583 118.583 120.154 -1.571 RESID 157 (R): HA 3.982 3.982 3.927 0.055 RESID 157 (R): C 177.894 177.894 178.393 -0.499 RESID 157 (R): CA 59.338 59.338 60.127 -0.789 RESID 157 (R): CB 30.057 30.057 30.122 -0.065 RESID 157 (R): H 7.747 7.747 8.633 -0.886 RESID 158 (K): N 117.033 117.033 119.925 -2.892 RESID 158 (K): HA 3.943 3.943 4.059 -0.116 RESID 158 (K): C 176.973 176.973 178.873 -1.900 RESID 158 (K): CA 60.374 60.374 60.108 0.266 RESID 158 (K): CB 32.291 32.291 32.049 0.242 RESID 158 (K): H 7.529 7.529 8.075 -0.546 RESID 159 (I): N 116.553 116.553 120.361 -3.808 RESID 159 (I): HA 3.544 3.544 3.731 -0.187 RESID 159 (I): C 176.894 176.894 176.982 -0.088 RESID 159 (I): CA 65.516 65.516 65.239 0.277 RESID 159 (I): CB 37.804 37.804 37.991 -0.187 RESID 159 (I): H 7.348 7.348 8.223 -0.875 RESID 160 (K): N 119.278 119.278 120.337 -1.059 RESID 160 (K): HA 4.039 4.039 4.315 -0.276 RESID 160 (K): C 178.566 178.566 179.221 -0.655 RESID 160 (K): CA 60.374 60.374 59.917 0.457 RESID 160 (K): CB 32.818 32.818 32.548 0.270 RESID 160 (K): H 8.225 8.225 8.089 0.136 RESID 161 (L): N 117.056 117.056 120.294 -3.238 RESID 161 (L): HA 4.060 4.060 4.105 -0.045 RESID 161 (L): C 178.977 178.977 178.827 0.150 RESID 161 (L): CA 58.024 58.024 58.258 -0.235 RESID 161 (L): CB 41.982 41.982 42.046 -0.064 RESID 161 (L): H 8.057 8.057 8.339 -0.282 RESID 162 (A): N 121.814 121.814 122.022 -0.208 RESID 162 (A): HA 4.092 4.092 4.105 -0.013 RESID 162 (A): C 178.374 178.374 179.643 -1.269 RESID 162 (A): CA 55.790 55.790 55.420 0.369 RESID 162 (A): CB 18.325 18.325 18.578 -0.253 RESID 162 (A): H 8.170 8.170 8.336 -0.166 RESID 163 (V): N 115.449 115.449 116.608 -1.159 RESID 163 (V): HA 3.618 3.618 3.842 -0.224 RESID 163 (V): C 178.362 178.362 177.717 0.645 RESID 163 (V): CA 66.272 66.272 64.950 1.322 RESID 163 (V): CB 32.037 32.037 30.971 1.066 RESID 163 (V): H 8.499 8.499 8.234 0.265 RESID 164 (R): N 115.775 115.775 121.217 -5.442 RESID 164 (R): HA 4.197 4.197 4.229 -0.032 RESID 164 (R): C 178.938 178.938 179.152 -0.214 RESID 164 (R): CA 57.683 57.683 58.406 -0.723 RESID 164 (R): CB 29.834 29.834 29.843 -0.009 RESID 164 (R): H 8.165 8.165 8.162 0.003 RESID 165 (G): N 105.570 105.570 107.067 -1.497 RESID 165 (G): C 173.134 173.134 175.161 -2.027 RESID 165 (G): CA 46.742 46.742 46.545 0.197 RESID 165 (G): H 8.455 8.455 8.441 0.014 RESID 166 (A): N 120.648 120.648 122.463 -1.815 RESID 166 (A): HA 4.342 4.342 4.124 0.218 RESID 166 (A): C 176.155 176.155 177.961 -1.806 RESID 166 (A): CA 51.773 51.773 53.614 -1.841 RESID 166 (A): CB 19.478 19.478 18.974 0.503 RESID 166 (A): H 7.826 7.826 7.777 0.049 RESID 167 (Q): N 117.315 117.315 118.556 -1.241 RESID 167 (Q): HA 4.277 4.277 4.271 0.006 RESID 167 (Q): C 175.571 175.571 175.375 0.196 RESID 167 (Q): CA 55.927 55.927 55.307 0.620 RESID 167 (Q): CB 30.185 30.185 29.369 0.816 RESID 167 (Q): H 7.498 7.498 7.633 -0.135 RESID 168 (A): N 126.706 126.706 125.827 0.879 RESID 168 (A): HA 4.279 4.279 4.481 -0.202 RESID 168 (A): C 177.227 177.227 176.872 0.355 RESID 168 (A): CA 52.066 52.066 50.922 1.144 RESID 168 (A): CB 19.706 19.706 20.920 -1.214 RESID 168 (A): H 8.534 8.534 8.313 0.221 N HA C CA CB H RESID 10 (A): -2.690 0.139 1.587 0.282 0.074 -0.242 RESID 11 (E): 1.078 0.115 0.733 0.130 0.322 -0.683 RESID 12 (F): 1.143 0.565 0.659 -0.063 0.210 1.139 RESID 13 (K): 4.910 -0.027 -0.229 0.727 0.164 0.894 RESID 14 (E): 1.440 -0.093 0.627 0.566 0.312 -0.457 RESID 15 (A): -0.309 -0.099 -1.617 0.089 -0.156 0.010 RESID 16 (F): 1.134 -0.366 0.186 1.930 -0.046 0.434 RESID 17 (S): -2.319 -0.335 -1.725 0.866 0.016 -0.336 RESID 18 (L): -1.595 -0.050 0.040 -0.722 -0.628 -0.357 RESID 19 (F): -0.486 ----- 0.782 0.519 0.743 -0.426 RESID 22 (D): ----- 0.016 ----- -1.842 -0.757 ----- RESID 23 (G): -1.115 ----- 0.378 1.065 ----- -0.858 RESID 24 (D): 1.231 -0.088 -0.330 0.462 -0.704 0.400 RESID 25 (G): 3.905 ----- -0.052 0.192 ----- 2.438 RESID 26 (T): -0.531 0.071 0.148 -1.078 1.205 -0.192 RESID 27 (I): 4.605 0.265 0.994 1.113 -2.229 1.373 RESID 28 (T): 0.463 -0.054 0.213 -0.273 0.923 0.429 RESID 29 (T): -3.134 0.271 0.795 -0.118 -0.037 0.288 RESID 30 (K): -0.809 0.131 0.933 -0.581 0.636 -0.043 RESID 31 (E): 2.488 -0.095 0.599 0.209 0.210 0.167 RESID 32 (L): 3.216 0.380 -0.038 0.314 2.386 0.995 RESID 33 (G): -2.806 ----- -0.763 0.683 ----- 0.165 RESID 34 (T): -1.346 -0.034 0.341 0.670 0.673 0.064 RESID 35 (V): 0.579 0.036 0.678 0.747 0.614 -0.304 RESID 36 (M): 1.129 ----- 0.160 1.381 -0.182 0.277 RESID 37 (R): ----- ----- ----- 0.212 0.424 ----- RESID 38 (S): ----- -0.094 -0.988 0.356 -0.165 ----- RESID 39 (L): 0.495 0.089 -1.135 0.569 1.547 -0.291 RESID 40 (G): -2.487 ----- -0.497 0.879 ----- -0.456 RESID 41 (Q): -2.411 ----- -0.479 ----- 1.203 -0.119 RESID 43 (P): ----- 0.176 1.350 -0.397 -0.158 ----- RESID 44 (T): -1.045 0.059 -0.598 1.226 -0.298 1.029 RESID 45 (E): 0.393 0.014 0.062 0.230 -0.133 -0.133 RESID 46 (A): -0.971 -0.176 0.505 -0.015 0.120 -0.047 RESID 47 (E): -3.044 -0.036 1.142 -0.535 0.552 -0.415 RESID 48 (L): 1.023 0.119 -0.716 -0.292 1.256 0.170 RESID 49 (Q): 0.045 -0.161 0.275 0.077 0.244 0.114 RESID 50 (D): -0.277 0.007 0.150 0.845 -0.280 -0.056 RESID 51 (M): -0.001 -0.027 0.250 0.108 0.541 -0.080 RESID 52 (I): 0.295 -0.188 -0.930 0.581 0.534 -0.543 RESID 53 (N): 0.061 -0.114 0.226 0.641 -0.587 0.409 RESID 54 (E): -1.479 -0.341 0.663 0.887 -0.359 -0.481 RESID 55 (V): -3.365 0.116 1.671 0.271 0.845 -0.436 RESID 56 (D): 1.853 -0.616 0.449 0.226 -2.386 0.142 RESID 57 (A): -24.824 -0.195 0.626 1.248 -0.057 -0.018 RESID 58 (D): -6.552 0.040 0.505 -2.033 -1.496 0.031 RESID 59 (G): 1.281 ----- 0.679 2.157 ----- -1.036 RESID 60 (N): ----- -0.213 ----- ----- ----- ----- RESID 61 (G): 3.679 ----- 0.117 -0.592 ----- 2.141 RESID 62 (T): -0.585 -0.245 -0.416 -0.039 -0.574 -0.001 RESID 63 (I): -0.805 0.371 0.263 -0.081 -0.045 0.005 RESID 64 (D): -0.368 0.578 -1.484 -2.226 -0.607 -0.309 RESID 65 (F): -2.325 -0.693 -1.313 1.187 -1.103 0.217 RESID 66 (P): ----- 0.502 1.413 1.837 -0.201 ----- RESID 67 (E): -1.389 ----- -0.069 -0.632 0.589 -0.000 RESID 68 (F): 3.419 -0.210 -0.424 0.233 0.835 1.268 RESID 69 (L): 0.341 -0.227 -0.285 -0.032 0.741 0.869 RESID 70 (T): 0.679 0.560 -0.555 0.048 -0.277 -0.566 RESID 71 (M): 0.118 -0.202 0.651 0.938 1.715 0.029 RESID 72 (M): -0.393 -0.024 -0.365 -3.091 -0.770 0.261 RESID 73 (A): 0.204 0.109 0.769 -0.177 0.304 -0.258 RESID 74 (R): -2.546 -0.006 -0.056 0.362 0.436 -0.568 RESID 75 (K): -2.058 -0.055 0.489 -0.563 0.071 -0.423 RESID 76 (M): -2.527 ----- ----- ----- ----- -0.205 RESID 78 (D): ----- -0.196 1.078 1.247 -0.575 ----- RESID 79 (T): -0.682 0.002 -0.368 -0.913 0.460 -0.497 RESID 80 (D): 1.735 0.140 -0.313 -1.113 0.941 0.403 RESID 81 (S): -0.920 -0.558 -0.683 -0.361 -0.616 0.231 RESID 82 (E): -0.393 0.041 -0.243 -0.344 0.559 -0.422 RESID 83 (E): 0.799 -0.051 0.015 -0.213 0.217 -0.942 RESID 84 (E): -1.522 0.059 0.459 0.302 -0.462 0.262 RESID 85 (I): 0.583 -0.041 -0.609 -0.104 -0.398 -0.392 RESID 86 (R): 2.977 0.367 0.248 0.719 0.267 0.166 RESID 87 (E): -0.288 0.204 -0.128 -0.316 -0.113 -0.062 RESID 88 (A): -1.640 0.362 -0.197 0.016 -0.301 -0.229 RESID 89 (F): -1.234 ----- -1.250 2.058 -0.137 0.880 RESID 90 (R): -2.567 -0.157 0.726 1.294 -0.161 -0.133 RESID 91 (V): 1.383 -0.331 0.793 1.254 0.438 -0.161 RESID 92 (F): 2.156 0.029 1.850 -0.573 -0.390 0.409 RESID 93 (D): -0.468 -0.535 0.521 -0.533 -2.041 0.519 RESID 94 (K): 0.675 ----- 0.338 0.433 -1.506 -0.672 RESID 95 (D): -1.916 ----- 0.253 -1.194 -0.734 0.219 RESID 96 (G): 1.360 ----- -0.135 1.460 ----- -0.305 RESID 97 (N): 1.560 0.058 -0.740 -0.548 -0.965 -0.317 RESID 98 (G): 5.375 ----- -0.264 0.083 ----- 1.958 RESID 99 (Y): -2.653 -0.250 0.109 -1.344 1.264 -0.842 RESID 100 (I): 1.362 0.170 -0.672 -0.219 -0.027 0.876 RESID 101 (S): 0.510 -0.697 0.137 -0.863 1.698 0.675 RESID 102 (A): -1.284 -0.229 0.564 0.794 -0.240 0.156 RESID 103 (A): -2.745 0.050 2.179 0.063 0.015 -0.036 RESID 104 (E): 0.069 0.005 0.456 -0.730 -0.054 -0.507 RESID 105 (L): 2.784 0.061 -0.471 -0.398 0.389 0.977 RESID 106 (R): 0.557 -0.144 -0.091 -0.238 0.037 0.402 RESID 107 (H): 0.109 -0.031 -0.647 1.227 0.297 -0.523 RESID 108 (V): -1.492 -0.268 -0.508 -0.668 -0.178 -0.673 RESID 109 (M): -1.411 ----- 0.289 -1.242 -2.921 -0.404 RESID 110 (T): 0.225 0.113 2.467 -0.110 -0.041 0.197 RESID 111 (N): 3.854 -0.022 -0.196 0.023 -1.204 -0.243 RESID 112 (L): 2.515 -0.183 -1.838 -1.468 -0.573 0.000 RESID 113 (G): 0.835 ----- -0.452 0.673 ----- 0.017 RESID 114 (E): -1.172 0.192 -1.122 -1.969 1.503 -0.114 RESID 115 (K): -1.320 0.150 -0.302 -1.238 -0.629 0.331 RESID 116 (L): -1.587 -0.140 1.805 0.252 -1.285 -0.142 RESID 117 (T): -1.486 0.087 1.401 0.611 0.079 1.109 RESID 118 (D): -0.205 -0.067 ----- ----- ----- 0.137 RESID 119 (E): 3.085 ----- 0.199 -1.397 -0.028 -0.003 RESID 120 (E): 0.332 0.033 1.442 -0.185 1.119 0.043 RESID 121 (V): 2.481 -0.122 -0.948 0.582 0.303 0.622 RESID 122 (D): 1.430 -0.037 0.465 0.291 0.053 -0.171 RESID 123 (E): -1.033 -0.003 0.022 -0.162 -0.371 0.220 RESID 124 (M): 1.239 ----- 1.836 1.632 1.105 -0.410 RESID 125 (I): ----- -0.303 -0.584 0.475 -1.433 ----- RESID 126 (R): -0.981 ----- 1.034 0.613 -0.383 0.417 RESID 127 (E): ----- -0.433 ----- 1.379 0.527 ----- RESID 128 (A): -2.864 0.158 1.403 -0.578 2.757 -0.575 RESID 129 (D): 0.198 -0.781 -0.715 2.433 -1.176 0.299 RESID 130 (I): 3.622 0.034 0.367 -0.354 0.299 0.495 RESID 131 (D): -0.106 -0.074 1.154 -1.012 -0.993 -0.063 RESID 132 (G): -0.547 ----- 0.484 1.462 ----- -0.367 RESID 133 (D): 1.453 -0.097 -0.022 1.107 0.325 -0.013 RESID 134 (G): 4.956 ----- -0.963 0.517 ----- 2.488 RESID 135 (Q): -3.587 -0.237 -0.152 -1.414 -1.000 -0.715 RESID 136 (V): 0.228 0.570 0.339 0.182 0.616 -0.086 RESID 137 (N): 5.178 ----- -0.893 0.783 -2.981 1.213 RESID 138 (Y): -3.892 -0.329 -0.686 1.098 -0.355 -0.163 RESID 139 (E): 1.468 -0.148 1.691 0.660 0.517 -0.636 RESID 140 (E): 2.687 -0.185 1.684 0.718 0.390 0.348 RESID 141 (F): 1.920 -0.289 -0.943 1.411 0.431 0.823 RESID 142 (V): 2.647 -0.645 2.327 1.830 0.105 0.727 RESID 143 (Q): -0.995 -0.193 0.687 0.961 -0.418 -0.082 RESID 144 (M): -1.653 0.085 1.457 -1.558 -1.340 -0.026 RESID 145 (M): -1.464 -0.208 1.551 0.050 0.347 0.154 RESID 146 (T): -4.968 -0.188 0.507 -0.046 2.485 0.015 RESID 147 (G): -0.052 ----- -0.080 0.795 ----- -0.360 RESID 150 (T): ----- -0.267 0.697 0.010 1.625 ----- RESID 151 (A): 1.211 -0.380 1.187 1.905 -1.623 1.008 RESID 152 (A): 1.797 -0.283 0.433 1.871 0.466 -0.344 RESID 153 (G): 2.095 ----- -1.373 -2.019 ----- 0.537 RESID 154 (S): -3.822 0.117 1.321 -2.480 1.576 -0.150 RESID 155 (G): 5.963 ----- 0.250 0.694 ----- 1.668 RESID 156 (W): -2.319 -0.008 0.145 0.031 0.408 1.216 RESID 157 (R): -1.571 0.055 -0.499 -0.789 -0.065 -0.886 RESID 158 (K): -2.892 -0.116 -1.900 0.266 0.242 -0.546 RESID 159 (I): -3.808 -0.187 -0.088 0.277 -0.187 -0.875 RESID 160 (K): -1.059 -0.276 -0.655 0.457 0.270 0.136 RESID 161 (L): -3.238 -0.045 0.150 -0.235 -0.064 -0.282 RESID 162 (A): -0.208 -0.013 -1.269 0.369 -0.253 -0.166 RESID 163 (V): -1.159 -0.224 0.645 1.322 1.066 0.265 RESID 164 (R): -5.442 -0.032 -0.214 -0.723 -0.009 0.003 RESID 165 (G): -1.497 ----- -2.027 0.197 ----- 0.014 RESID 166 (A): -1.815 0.218 -1.806 -1.841 0.503 0.049 RESID 167 (Q): -1.241 0.006 0.196 0.620 0.816 -0.135 RESID 168 (A): 0.879 -0.202 0.355 1.144 -1.214 0.221 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 144 Average Difference: 0.298 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 137 Average Difference: 0.015 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 148 Average Difference: -0.139 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 150 Average Difference: -0.163 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 136 Average Difference: -0.025 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 144 Average Difference: -0.089 +/- 0.635 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 120.788 -4.055 RESID 9 (I): HA 3.757 3.757 4.182 -0.425 RESID 9 (I): C 177.828 177.828 177.437 0.391 RESID 9 (I): CA 65.604 65.604 62.666 2.938 RESID 9 (I): CB 37.598 37.598 37.646 -0.048 RESID 9 (I): H 7.366 7.366 8.209 -0.843 RESID 10 (A): N 121.080 121.080 123.359 -2.279 RESID 10 (A): HA 4.075 4.075 3.909 0.166 RESID 10 (A): C 180.921 180.921 179.247 1.674 RESID 10 (A): CA 55.603 55.603 55.238 0.365 RESID 10 (A): CB 17.984 17.984 18.104 -0.120 RESID 10 (A): H 8.039 8.039 8.467 -0.428 RESID 11 (E): N 119.580 119.580 118.916 0.664 RESID 11 (E): HA 4.089 4.089 3.807 0.282 RESID 11 (E): C 179.561 179.561 178.797 0.764 RESID 11 (E): CA 59.885 59.885 59.400 0.485 RESID 11 (E): CB 29.463 29.463 28.936 0.527 RESID 11 (E): H 7.741 7.741 8.039 -0.298 RESID 12 (F): N 118.509 118.509 117.580 0.929 RESID 12 (F): HA 4.826 4.826 4.257 0.569 RESID 12 (F): C 179.000 179.000 178.443 0.557 RESID 12 (F): CA 60.164 60.164 60.487 -0.323 RESID 12 (F): CB 38.110 38.110 38.178 -0.068 RESID 12 (F): H 8.470 8.470 6.997 1.472 RESID 13 (K): N 123.523 123.523 120.319 3.204 RESID 13 (K): HA 4.026 4.026 4.219 -0.193 RESID 13 (K): C 179.260 179.260 179.203 0.057 RESID 13 (K): CA 60.164 60.164 60.029 0.135 RESID 13 (K): CB 31.833 31.833 32.246 -0.413 RESID 13 (K): H 9.171 9.171 8.321 0.850 RESID 14 (E): N 120.415 120.415 118.565 1.850 RESID 14 (E): HA 4.095 4.095 4.141 -0.046 RESID 14 (E): C 179.851 179.851 179.058 0.793 RESID 14 (E): CA 59.586 59.586 59.269 0.317 RESID 14 (E): CB 29.561 29.561 29.442 0.119 RESID 14 (E): H 7.822 7.822 8.215 -0.393 RESID 15 (A): N 122.143 122.143 122.345 -0.202 RESID 15 (A): HA 4.130 4.130 4.192 -0.062 RESID 15 (A): C 178.222 178.222 179.569 -1.347 RESID 15 (A): CA 55.190 55.190 54.967 0.223 RESID 15 (A): CB 18.502 18.502 18.534 -0.032 RESID 15 (A): H 8.244 8.244 8.153 0.091 RESID 16 (F): N 119.809 119.809 116.816 2.993 RESID 16 (F): HA 4.012 4.012 4.535 -0.523 RESID 16 (F): C 177.444 177.444 177.724 -0.280 RESID 16 (F): CA 62.064 62.064 61.041 1.022 RESID 16 (F): CB 39.432 39.432 39.224 0.208 RESID 16 (F): H 8.891 8.891 8.333 0.558 RESID 17 (S): N 112.631 112.631 115.611 -2.980 RESID 17 (S): HA 4.034 4.034 4.252 -0.218 RESID 17 (S): C 174.675 174.675 176.281 -1.606 RESID 17 (S): CA 61.507 61.507 62.183 -0.676 RESID 17 (S): CB 63.414 63.414 63.534 -0.120 RESID 17 (S): H 7.910 7.910 8.405 -0.495 RESID 18 (L): N 120.614 120.614 116.703 3.911 RESID 18 (L): HA 4.012 4.012 4.248 -0.236 RESID 18 (L): C 177.366 177.366 177.275 0.091 RESID 18 (L): CA 57.386 57.386 57.013 0.373 RESID 18 (L): CB 41.595 41.595 41.650 -0.055 RESID 18 (L): H 7.423 7.423 8.018 -0.595 RESID 19 (F): N 114.602 114.602 117.934 -3.332 RESID 19 (F): C 176.961 176.961 175.798 1.163 RESID 19 (F): CA 59.484 59.484 60.478 -0.994 RESID 19 (F): CB 40.769 40.769 40.758 0.011 RESID 19 (F): H 7.254 7.254 7.636 -0.382 RESID 22 (D): HA 4.575 4.575 4.677 -0.102 RESID 22 (D): CA 52.648 52.648 54.296 -1.648 RESID 22 (D): CB 40.010 40.010 41.171 -1.161 RESID 23 (G): N 108.244 108.244 108.833 -0.589 RESID 23 (G): C 175.188 175.188 174.895 0.293 RESID 23 (G): CA 47.403 47.403 46.264 1.139 RESID 23 (G): H 7.555 7.555 8.421 -0.866 RESID 24 (D): N 120.667 120.667 119.960 0.707 RESID 24 (D): HA 4.469 4.469 4.558 -0.089 RESID 24 (D): C 177.457 177.457 177.789 -0.332 RESID 24 (D): CA 53.792 53.792 53.523 0.269 RESID 24 (D): CB 40.516 40.516 41.614 -1.098 RESID 24 (D): H 8.397 8.397 8.003 0.394 RESID 25 (G): N 112.989 112.989 108.525 4.464 RESID 25 (G): C 173.639 173.639 173.139 0.500 RESID 25 (G): CA 45.501 45.501 44.936 0.565 RESID 25 (G): H 10.592 10.592 7.956 2.636 RESID 26 (T): N 112.948 112.948 113.073 -0.125 RESID 26 (T): HA 5.282 5.282 4.829 0.453 RESID 26 (T): C 172.853 172.853 172.382 0.471 RESID 26 (T): CA 59.817 59.817 61.525 -1.708 RESID 26 (T): CB 72.465 72.465 70.870 1.595 RESID 26 (T): H 8.121 8.121 8.055 0.066 RESID 27 (I): N 127.195 127.195 122.658 4.537 RESID 27 (I): HA 4.913 4.913 4.645 0.268 RESID 27 (I): C 176.091 176.091 174.705 1.386 RESID 27 (I): CA 60.765 60.765 60.152 0.613 RESID 27 (I): CB 39.705 39.705 41.994 -2.289 RESID 27 (I): H 9.867 9.867 8.617 1.250 RESID 28 (T): N 116.655 116.655 119.651 -2.996 RESID 28 (T): HA 4.790 4.790 4.844 -0.054 RESID 28 (T): C 176.696 176.696 176.537 0.159 RESID 28 (T): CA 59.590 59.590 59.782 -0.192 RESID 28 (T): CB 72.457 72.457 70.836 1.621 RESID 28 (T): H 8.457 8.457 8.399 0.058 RESID 29 (T): N 111.878 111.878 116.664 -4.786 RESID 29 (T): HA 4.188 4.188 3.939 0.249 RESID 29 (T): C 177.399 177.399 176.406 0.993 RESID 29 (T): CA 66.386 66.386 66.695 -0.309 RESID 29 (T): CB 67.726 67.726 68.402 -0.676 RESID 29 (T): H 9.211 9.211 8.777 0.434 RESID 30 (K): N 121.140 121.140 122.007 -0.867 RESID 30 (K): HA 4.077 4.077 3.954 0.123 RESID 30 (K): C 179.793 179.793 178.401 1.392 RESID 30 (K): CA 59.292 59.292 59.968 -0.676 RESID 30 (K): CB 32.447 32.447 32.112 0.335 RESID 30 (K): H 7.580 7.580 7.732 -0.152 RESID 31 (E): N 121.865 121.865 119.312 2.553 RESID 31 (E): HA 3.994 3.994 3.949 0.045 RESID 31 (E): C 179.355 179.355 179.034 0.321 RESID 31 (E): CA 59.633 59.633 59.929 -0.296 RESID 31 (E): CB 29.852 29.852 29.522 0.330 RESID 31 (E): H 7.708 7.708 7.769 -0.061 RESID 32 (L): N 120.597 120.597 117.341 3.256 RESID 32 (L): HA 4.116 4.116 4.090 0.026 RESID 32 (L): C 178.885 178.885 179.107 -0.222 RESID 32 (L): CA 58.361 58.361 58.339 0.022 RESID 32 (L): CB 43.036 43.036 40.968 2.067 RESID 32 (L): H 8.688 8.688 7.807 0.881 RESID 33 (G): N 104.837 104.837 107.864 -3.027 RESID 33 (G): C 175.123 175.123 175.834 -0.711 RESID 33 (G): CA 48.247 48.247 47.376 0.871 RESID 33 (G): H 8.694 8.694 8.263 0.431 RESID 34 (T): N 117.631 117.631 118.198 -0.567 RESID 34 (T): HA 3.899 3.899 4.004 -0.105 RESID 34 (T): C 176.951 176.951 176.796 0.155 RESID 34 (T): CA 67.234 67.234 65.745 1.490 RESID 34 (T): CB 68.863 68.863 68.753 0.110 RESID 34 (T): H 7.960 7.960 7.953 0.007 RESID 35 (V): N 121.659 121.659 121.418 0.241 RESID 35 (V): HA 3.517 3.517 3.562 -0.045 RESID 35 (V): C 178.265 178.265 177.616 0.649 RESID 35 (V): CA 66.675 66.675 66.834 -0.159 RESID 35 (V): CB 31.293 31.293 31.317 -0.024 RESID 35 (V): H 7.358 7.358 8.349 -0.991 RESID 36 (M): N 117.456 117.456 117.804 -0.348 RESID 36 (M): C 179.088 179.088 178.376 0.712 RESID 36 (M): CA 60.477 60.477 58.323 2.154 RESID 36 (M): CB 32.443 32.443 32.853 -0.410 RESID 36 (M): H 8.194 8.194 7.976 0.218 RESID 37 (R): CA 59.147 59.147 58.632 0.515 RESID 37 (R): CB 30.350 30.350 29.940 0.410 RESID 38 (S): HA 4.085 4.085 4.206 -0.121 RESID 38 (S): C 173.788 173.788 174.720 -0.932 RESID 38 (S): CA 61.617 61.617 61.014 0.604 RESID 38 (S): CB 62.943 62.943 63.054 -0.111 RESID 39 (L): N 119.003 119.003 118.485 0.518 RESID 39 (L): HA 4.494 4.494 4.440 0.054 RESID 39 (L): C 176.470 176.470 176.746 -0.276 RESID 39 (L): CA 53.679 53.679 53.528 0.151 RESID 39 (L): CB 41.514 41.514 39.992 1.522 RESID 39 (L): H 7.230 7.230 7.198 0.032 RESID 40 (G): N 105.026 105.026 106.300 -1.274 RESID 40 (G): C 174.322 174.322 174.457 -0.135 RESID 40 (G): CA 46.215 46.215 45.316 0.899 RESID 40 (G): H 7.698 7.698 7.871 -0.173 RESID 41 (Q): N 117.929 117.929 119.243 -1.314 RESID 41 (Q): C 174.557 174.557 175.240 -0.683 RESID 41 (Q): CB 30.844 30.844 30.020 0.824 RESID 41 (Q): H 7.866 7.866 7.542 0.324 RESID 43 (P): HA 4.736 4.736 4.641 0.095 RESID 43 (P): C 177.805 177.805 176.578 1.227 RESID 43 (P): CA 62.505 62.505 62.819 -0.313 RESID 43 (P): CB 32.162 32.162 32.281 -0.119 RESID 44 (T): N 113.167 113.167 113.953 -0.786 RESID 44 (T): HA 4.684 4.684 4.631 0.053 RESID 44 (T): C 175.139 175.139 175.803 -0.664 RESID 44 (T): CA 60.556 60.556 59.142 1.414 RESID 44 (T): CB 71.064 71.064 71.501 -0.437 RESID 44 (T): H 8.798 8.798 7.748 1.050 RESID 45 (E): N 120.673 120.673 120.430 0.243 RESID 45 (E): HA 3.991 3.991 3.960 0.031 RESID 45 (E): C 178.940 178.940 178.917 0.023 RESID 45 (E): CA 59.901 59.901 59.780 0.121 RESID 45 (E): CB 29.029 29.029 29.172 -0.143 RESID 45 (E): H 8.812 8.812 8.987 -0.175 RESID 46 (A): N 120.576 120.576 121.373 -0.797 RESID 46 (A): HA 3.967 3.967 4.146 -0.179 RESID 46 (A): C 180.290 180.290 179.781 0.509 RESID 46 (A): CA 54.919 54.919 55.071 -0.152 RESID 46 (A): CB 18.161 18.161 18.437 -0.276 RESID 46 (A): H 8.276 8.276 8.374 -0.098 RESID 47 (E): N 116.104 116.104 119.542 -3.438 RESID 47 (E): HA 4.000 4.000 3.985 0.015 RESID 47 (E): C 180.224 180.224 179.129 1.095 RESID 47 (E): CA 58.931 58.931 59.651 -0.720 RESID 47 (E): CB 29.989 29.989 29.613 0.376 RESID 47 (E): H 7.425 7.425 7.665 -0.240 RESID 48 (L): N 120.425 120.425 119.230 1.195 RESID 48 (L): HA 4.050 4.050 3.903 0.147 RESID 48 (L): C 178.551 178.551 178.953 -0.402 RESID 48 (L): CA 57.839 57.839 58.232 -0.393 RESID 48 (L): CB 42.569 42.569 41.472 1.097 RESID 48 (L): H 8.121 8.121 8.074 0.047 RESID 49 (Q): N 118.372 118.372 119.483 -1.111 RESID 49 (Q): HA 3.762 3.762 3.883 -0.121 RESID 49 (Q): C 178.567 178.567 178.249 0.318 RESID 49 (Q): CA 58.863 58.863 59.147 -0.284 RESID 49 (Q): CB 28.242 28.242 28.505 -0.262 RESID 49 (Q): H 8.302 8.302 8.346 -0.044 RESID 50 (D): N 119.992 119.992 120.279 -0.287 RESID 50 (D): HA 4.360 4.360 4.333 0.027 RESID 50 (D): C 178.600 178.600 178.409 0.191 RESID 50 (D): CA 57.703 57.703 57.327 0.376 RESID 50 (D): CB 40.467 40.467 40.898 -0.431 RESID 50 (D): H 8.150 8.150 8.366 -0.216 RESID 51 (M): N 119.238 119.238 118.760 0.478 RESID 51 (M): HA 3.981 3.981 3.987 -0.006 RESID 51 (M): C 179.006 179.006 178.606 0.400 RESID 51 (M): CA 59.443 59.443 59.306 0.137 RESID 51 (M): CB 33.380 33.380 32.488 0.892 RESID 51 (M): H 7.844 7.844 7.981 -0.137 RESID 52 (I): N 118.161 118.161 119.014 -0.853 RESID 52 (I): HA 3.478 3.478 3.612 -0.134 RESID 52 (I): C 177.847 177.847 178.866 -1.019 RESID 52 (I): CA 64.995 64.995 64.366 0.629 RESID 52 (I): CB 37.123 37.123 36.692 0.431 RESID 52 (I): H 7.686 7.686 8.352 -0.666 RESID 53 (N): N 117.884 117.884 117.777 0.107 RESID 53 (N): HA 4.365 4.365 4.509 -0.144 RESID 53 (N): C 177.515 177.515 177.704 -0.189 RESID 53 (N): CA 56.207 56.207 55.621 0.586 RESID 53 (N): CB 38.078 38.078 38.127 -0.049 RESID 53 (N): H 8.713 8.713 8.587 0.126 RESID 54 (E): N 116.178 116.178 117.765 -1.587 RESID 54 (E): HA 3.989 3.989 4.350 -0.361 RESID 54 (E): C 177.557 177.557 176.968 0.589 RESID 54 (E): CA 58.990 58.990 57.077 1.913 RESID 54 (E): CB 30.463 30.463 30.111 0.351 RESID 54 (E): H 7.530 7.530 8.043 -0.513 RESID 55 (V): N 107.164 107.164 111.688 -4.524 RESID 55 (V): HA 4.522 4.522 4.385 0.137 RESID 55 (V): C 175.602 175.602 174.101 1.501 RESID 55 (V): CA 60.352 60.352 60.488 -0.136 RESID 55 (V): CB 32.603 32.603 32.049 0.554 RESID 55 (V): H 7.175 7.175 7.505 -0.330 RESID 56 (D): N 122.126 122.126 120.219 1.907 RESID 56 (D): HA 4.599 4.599 4.915 -0.316 RESID 56 (D): C 176.182 176.182 175.797 0.385 RESID 56 (D): CA 53.806 53.806 53.346 0.459 RESID 56 (D): CB 40.270 40.270 42.812 -2.542 RESID 56 (D): H 7.569 7.569 7.467 0.102 RESID 57 (A): N 103.782 103.782 127.592 -23.810 RESID 57 (A): HA 4.180 4.180 4.318 -0.138 RESID 57 (A): C 178.584 178.584 178.031 0.553 RESID 57 (A): CA 54.344 54.344 53.359 0.985 RESID 57 (A): CB 19.524 19.524 19.432 0.092 RESID 57 (A): H 8.515 8.515 8.563 -0.048 RESID 58 (D): N 113.602 113.602 119.869 -6.267 RESID 58 (D): HA 4.586 4.586 4.550 0.036 RESID 58 (D): C 177.756 177.756 177.214 0.542 RESID 58 (D): CA 52.762 52.762 54.770 -2.008 RESID 58 (D): CB 39.678 39.678 41.267 -1.589 RESID 58 (D): H 8.130 8.130 8.036 0.094 RESID 59 (G): N 109.195 109.195 108.118 1.077 RESID 59 (G): C 175.139 175.139 174.277 0.862 RESID 59 (G): CA 47.264 47.264 45.083 2.181 RESID 59 (G): H 7.694 7.694 8.746 -1.052 RESID 60 (N): HA 4.605 4.605 4.824 -0.219 RESID 61 (G): N 113.316 113.316 109.913 3.403 RESID 61 (G): C 173.234 173.234 172.958 0.276 RESID 61 (G): CA 45.698 45.698 46.206 -0.508 RESID 61 (G): H 10.633 10.633 8.444 2.189 RESID 62 (T): N 108.892 108.892 109.459 -0.567 RESID 62 (T): HA 4.736 4.736 4.941 -0.205 RESID 62 (T): C 173.091 173.091 172.615 0.476 RESID 62 (T): CA 59.617 59.617 60.086 -0.469 RESID 62 (T): CB 72.004 72.004 72.115 -0.111 RESID 62 (T): H 7.673 7.673 7.882 -0.209 RESID 63 (I): N 123.324 123.324 122.319 1.005 RESID 63 (I): HA 5.129 5.129 4.770 0.359 RESID 63 (I): C 175.652 175.652 174.110 1.542 RESID 63 (I): CA 60.486 60.486 58.663 1.823 RESID 63 (I): CB 39.957 39.957 41.424 -1.467 RESID 63 (I): H 8.907 8.907 8.625 0.282 RESID 64 (D): N 128.253 128.253 127.308 0.945 RESID 64 (D): HA 5.321 5.321 4.920 0.401 RESID 64 (D): C 176.431 176.431 177.462 -1.031 RESID 64 (D): CA 52.331 52.331 52.983 -0.652 RESID 64 (D): CB 42.053 42.053 42.123 -0.070 RESID 64 (D): H 8.864 8.864 8.454 0.410 RESID 65 (F): N 118.583 118.583 120.232 -1.649 RESID 65 (F): HA 3.860 3.860 4.165 -0.305 RESID 65 (F): C 173.458 173.458 174.761 -1.303 RESID 65 (F): CA 63.799 63.799 63.008 0.791 RESID 65 (F): CB 35.880 35.880 36.522 -0.642 RESID 65 (F): H 8.962 8.962 8.774 0.188 RESID 66 (P): HA 4.118 4.118 4.366 -0.248 RESID 66 (P): C 180.038 180.038 178.202 1.836 RESID 66 (P): CA 66.690 66.690 65.001 1.689 RESID 66 (P): CB 30.677 30.677 31.047 -0.370 RESID 67 (E): N 118.402 118.402 119.700 -1.298 RESID 67 (E): C 178.737 178.737 178.323 0.414 RESID 67 (E): CA 59.008 59.008 59.561 -0.553 RESID 67 (E): CB 29.685 29.685 29.411 0.274 RESID 67 (E): H 7.953 7.953 7.798 0.155 RESID 68 (F): N 123.421 123.421 120.927 2.494 RESID 68 (F): HA 3.972 3.972 4.252 -0.280 RESID 68 (F): C 177.184 177.184 177.417 -0.233 RESID 68 (F): CA 61.338 61.338 60.663 0.675 RESID 68 (F): CB 39.969 39.969 39.235 0.734 RESID 68 (F): H 8.928 8.928 7.735 1.193 RESID 69 (L): N 119.284 119.284 118.470 0.814 RESID 69 (L): HA 3.335 3.335 3.831 -0.496 RESID 69 (L): C 178.987 178.987 178.716 0.271 RESID 69 (L): CA 57.862 57.862 58.785 -0.923 RESID 69 (L): CB 40.832 40.832 41.778 -0.946 RESID 69 (L): H 8.374 8.374 7.825 0.549 RESID 70 (T): N 116.017 116.017 115.794 0.223 RESID 70 (T): HA 4.338 4.338 4.060 0.278 RESID 70 (T): C 176.169 176.169 176.487 -0.318 RESID 70 (T): CA 66.700 66.700 66.918 -0.218 RESID 70 (T): CB 68.379 68.379 68.957 -0.578 RESID 70 (T): H 7.493 7.493 7.246 0.247 RESID 71 (M): N 121.915 121.915 119.525 2.390 RESID 71 (M): HA 3.718 3.718 4.324 -0.606 RESID 71 (M): C 178.190 178.190 177.077 1.113 RESID 71 (M): CA 59.335 59.335 57.886 1.449 RESID 71 (M): CB 33.894 33.894 32.152 1.742 RESID 71 (M): H 7.924 7.924 8.135 -0.211 RESID 72 (M): N 116.973 116.973 118.447 -1.474 RESID 72 (M): HA 3.968 3.968 4.184 -0.216 RESID 72 (M): C 178.211 178.211 177.733 0.478 RESID 72 (M): CA 56.059 56.059 57.583 -1.524 RESID 72 (M): CB 31.639 31.639 33.319 -1.680 RESID 72 (M): H 8.276 8.276 7.882 0.394 RESID 73 (A): N 122.499 122.499 122.223 0.276 RESID 73 (A): HA 3.950 3.950 3.934 0.016 RESID 73 (A): C 180.231 180.231 179.204 1.027 RESID 73 (A): CA 54.953 54.953 55.013 -0.060 RESID 73 (A): CB 18.032 18.032 17.928 0.104 RESID 73 (A): H 8.240 8.240 7.870 0.370 RESID 74 (R): N 116.098 116.098 118.052 -1.954 RESID 74 (R): HA 3.992 3.992 4.049 -0.057 RESID 74 (R): C 178.567 178.567 178.333 0.234 RESID 74 (R): CA 58.825 58.825 58.386 0.439 RESID 74 (R): CB 30.075 30.075 29.963 0.112 RESID 74 (R): H 7.420 7.420 7.648 -0.228 RESID 75 (K): N 119.046 119.046 117.950 1.096 RESID 75 (K): HA 4.043 4.043 4.283 -0.240 RESID 75 (K): C 179.045 179.045 178.112 0.933 RESID 75 (K): CA 57.889 57.889 57.948 -0.059 RESID 75 (K): CB 31.766 31.766 32.584 -0.818 RESID 75 (K): H 7.862 7.862 8.158 -0.296 RESID 76 (M): N 116.772 116.772 120.441 -3.669 RESID 76 (M): H 8.099 8.099 7.860 0.239 RESID 78 (D): HA 4.634 4.634 4.557 0.077 RESID 78 (D): C 176.395 176.395 176.381 0.014 RESID 78 (D): CA 54.644 54.644 54.991 -0.347 RESID 78 (D): CB 41.474 41.474 41.375 0.099 RESID 79 (T): N 113.904 113.904 113.606 0.298 RESID 79 (T): HA 4.215 4.215 4.339 -0.124 RESID 79 (T): C 174.204 174.204 173.665 0.539 RESID 79 (T): CA 62.264 62.264 62.193 0.071 RESID 79 (T): CB 69.884 69.884 69.020 0.864 RESID 79 (T): H 8.039 8.039 8.295 -0.256 RESID 80 (D): N 123.572 123.572 121.938 1.634 RESID 80 (D): HA 4.720 4.720 4.916 -0.196 RESID 80 (D): C 176.221 176.221 175.857 0.364 RESID 80 (D): CA 54.315 54.315 53.674 0.641 RESID 80 (D): CB 41.427 41.427 41.423 0.004 RESID 80 (D): H 8.441 8.441 8.060 0.381 RESID 81 (S): N 117.879 117.879 119.021 -1.142 RESID 81 (S): HA 3.925 3.925 4.560 -0.635 RESID 81 (S): C 175.264 175.264 175.465 -0.201 RESID 81 (S): CA 58.860 58.860 59.941 -1.081 RESID 81 (S): CB 63.790 63.790 64.358 -0.568 RESID 81 (S): H 8.503 8.503 8.816 -0.313 RESID 82 (E): N 123.206 123.206 122.417 0.789 RESID 82 (E): HA 4.058 4.058 3.973 0.085 RESID 82 (E): C 178.378 178.378 178.406 -0.028 RESID 82 (E): CA 59.586 59.586 60.028 -0.442 RESID 82 (E): CB 29.603 29.603 29.040 0.563 RESID 82 (E): H 8.563 8.563 8.909 -0.346 RESID 83 (E): N 119.262 119.262 118.005 1.257 RESID 83 (E): HA 3.957 3.957 3.972 -0.015 RESID 83 (E): C 178.606 178.606 178.762 -0.156 RESID 83 (E): CA 59.669 59.669 59.692 -0.023 RESID 83 (E): CB 29.355 29.355 29.216 0.139 RESID 83 (E): H 7.728 7.728 8.732 -1.004 RESID 84 (E): N 118.432 118.432 119.150 -0.718 RESID 84 (E): HA 4.107 4.107 4.038 0.069 RESID 84 (E): C 179.436 179.436 179.094 0.342 RESID 84 (E): CA 59.503 59.503 58.940 0.563 RESID 84 (E): CB 29.107 29.107 29.221 -0.114 RESID 84 (E): H 8.346 8.346 8.231 0.115 RESID 85 (I): N 120.925 120.925 121.395 -0.470 RESID 85 (I): HA 3.748 3.748 3.890 -0.142 RESID 85 (I): C 177.661 177.661 178.326 -0.665 RESID 85 (I): CA 65.490 65.490 63.988 1.502 RESID 85 (I): CB 37.431 37.431 36.899 0.532 RESID 85 (I): H 7.821 7.821 8.478 -0.657 RESID 86 (R): N 121.916 121.916 118.940 2.976 RESID 86 (R): HA 4.136 4.136 3.724 0.412 RESID 86 (R): C 179.208 179.208 178.969 0.239 RESID 86 (R): CA 60.371 60.371 59.540 0.831 RESID 86 (R): CB 30.098 30.098 29.762 0.336 RESID 86 (R): H 8.432 8.432 8.197 0.235 RESID 87 (E): N 118.261 118.261 118.613 -0.352 RESID 87 (E): HA 4.112 4.112 3.915 0.197 RESID 87 (E): C 178.516 178.516 178.629 -0.113 RESID 87 (E): CA 59.025 59.025 59.239 -0.214 RESID 87 (E): CB 29.170 29.170 29.168 0.002 RESID 87 (E): H 8.225 8.225 8.081 0.144 RESID 88 (A): N 121.009 121.009 122.726 -1.717 RESID 88 (A): HA 3.827 3.827 3.487 0.340 RESID 88 (A): C 177.947 177.947 178.126 -0.179 RESID 88 (A): CA 54.861 54.861 54.835 0.026 RESID 88 (A): CB 17.955 17.955 18.229 -0.274 RESID 88 (A): H 7.789 7.789 7.970 -0.181 RESID 89 (F): N 117.164 117.164 118.514 -1.350 RESID 89 (F): C 176.134 176.134 177.463 -1.329 RESID 89 (F): CA 62.650 62.650 60.597 2.053 RESID 89 (F): CB 38.893 38.893 38.831 0.062 RESID 89 (F): H 8.337 8.337 7.375 0.962 RESID 90 (R): N 114.900 114.900 117.543 -2.643 RESID 90 (R): HA 3.914 3.914 3.955 -0.041 RESID 90 (R): C 178.296 178.296 177.447 0.849 RESID 90 (R): CA 59.079 59.079 58.718 0.361 RESID 90 (R): CB 30.093 30.093 30.635 -0.542 RESID 90 (R): H 7.681 7.681 7.664 0.017 RESID 91 (V): N 116.927 116.927 115.229 1.698 RESID 91 (V): HA 3.607 3.607 3.840 -0.233 RESID 91 (V): C 177.964 177.964 177.073 0.891 RESID 91 (V): CA 64.960 64.960 64.695 0.265 RESID 91 (V): CB 31.619 31.619 31.768 -0.149 RESID 91 (V): H 7.405 7.405 7.584 -0.179 RESID 92 (F): N 119.026 119.026 116.931 2.095 RESID 92 (F): HA 4.362 4.362 4.333 0.029 RESID 92 (F): C 177.639 177.639 176.130 1.509 RESID 92 (F): CA 57.721 57.721 58.059 -0.338 RESID 92 (F): CB 38.427 38.427 38.724 -0.297 RESID 92 (F): H 7.886 7.886 7.535 0.351 RESID 93 (D): N 118.238 118.238 118.624 -0.386 RESID 93 (D): HA 4.462 4.462 4.987 -0.525 RESID 93 (D): C 176.979 176.979 176.311 0.668 RESID 93 (D): CA 52.148 52.148 52.943 -0.795 RESID 93 (D): CB 38.149 38.149 40.071 -1.922 RESID 93 (D): H 8.009 8.009 7.439 0.570 RESID 94 (K): N 125.792 125.792 126.326 -0.534 RESID 94 (K): C 178.213 178.213 177.735 0.478 RESID 94 (K): CA 59.318 59.318 58.980 0.338 RESID 94 (K): CB 31.028 31.028 32.729 -1.701 RESID 94 (K): H 7.428 7.428 8.304 -0.876 RESID 95 (D): N 113.833 113.833 115.618 -1.785 RESID 95 (D): C 177.718 177.718 177.550 0.168 RESID 95 (D): CA 52.945 52.945 54.162 -1.217 RESID 95 (D): CB 39.743 39.743 40.562 -0.819 RESID 95 (D): H 8.159 8.159 7.965 0.194 RESID 96 (G): N 109.414 109.414 108.209 1.205 RESID 96 (G): C 175.093 175.093 175.184 -0.091 RESID 96 (G): CA 47.254 47.254 45.768 1.486 RESID 96 (G): H 7.848 7.848 8.128 -0.280 RESID 97 (N): N 119.590 119.590 118.006 1.584 RESID 97 (N): HA 4.612 4.612 4.552 0.060 RESID 97 (N): C 175.937 175.937 176.671 -0.734 RESID 97 (N): CA 52.888 52.888 53.409 -0.521 RESID 97 (N): CB 38.320 38.320 39.264 -0.944 RESID 97 (N): H 8.338 8.338 8.620 -0.282 RESID 98 (G): N 112.940 112.940 107.488 5.452 RESID 98 (G): C 172.429 172.429 172.684 -0.255 RESID 98 (G): CA 45.092 45.092 44.995 0.097 RESID 98 (G): H 10.695 10.695 8.742 1.953 RESID 99 (Y): N 115.544 115.544 118.271 -2.727 RESID 99 (Y): HA 5.087 5.087 5.324 -0.237 RESID 99 (Y): C 174.859 174.859 174.762 0.097 RESID 99 (Y): CA 56.018 56.018 57.357 -1.339 RESID 99 (Y): CB 43.353 43.353 41.993 1.360 RESID 99 (Y): H 7.597 7.597 8.423 -0.826 RESID 100 (I): N 127.078 127.078 125.406 1.672 RESID 100 (I): HA 4.789 4.789 4.682 0.107 RESID 100 (I): C 175.387 175.387 175.771 -0.384 RESID 100 (I): CA 61.006 61.006 61.112 -0.106 RESID 100 (I): CB 38.790 38.790 39.536 -0.746 RESID 100 (I): H 10.267 10.267 9.383 0.884 RESID 101 (S): N 124.102 124.102 122.146 1.956 RESID 101 (S): HA 4.417 4.417 5.271 -0.854 RESID 101 (S): C 175.360 175.360 175.203 0.157 RESID 101 (S): CA 56.036 56.036 55.774 0.262 RESID 101 (S): CB 66.896 66.896 65.762 1.134 RESID 101 (S): H 8.985 8.985 8.279 0.706 RESID 102 (A): N 122.780 122.780 124.446 -1.666 RESID 102 (A): HA 3.744 3.744 3.978 -0.234 RESID 102 (A): C 179.175 179.175 178.523 0.652 RESID 102 (A): CA 56.290 56.290 55.177 1.113 RESID 102 (A): CB 18.027 18.027 18.189 -0.162 RESID 102 (A): H 9.269 9.269 9.027 0.242 RESID 103 (A): N 118.513 118.513 120.597 -2.084 RESID 103 (A): HA 4.011 4.011 3.628 0.383 RESID 103 (A): C 181.521 181.521 179.040 2.481 RESID 103 (A): CA 55.354 55.354 54.720 0.634 RESID 103 (A): CB 18.291 18.291 17.999 0.292 RESID 103 (A): H 8.321 8.321 8.210 0.111 RESID 104 (E): N 119.550 119.550 119.101 0.449 RESID 104 (E): HA 4.006 4.006 4.027 -0.021 RESID 104 (E): C 179.750 179.750 179.227 0.523 RESID 104 (E): CA 59.169 59.169 59.690 -0.521 RESID 104 (E): CB 29.215 29.215 29.362 -0.147 RESID 104 (E): H 7.867 7.867 8.337 -0.470 RESID 105 (L): N 122.688 122.688 120.188 2.500 RESID 105 (L): HA 3.918 3.918 3.879 0.039 RESID 105 (L): C 178.233 178.233 178.132 0.101 RESID 105 (L): CA 57.734 57.734 58.441 -0.707 RESID 105 (L): CB 42.020 42.020 41.752 0.268 RESID 105 (L): H 8.746 8.746 7.951 0.795 RESID 106 (R): N 118.835 118.835 118.049 0.786 RESID 106 (R): HA 3.650 3.650 3.799 -0.149 RESID 106 (R): C 178.742 178.742 178.641 0.101 RESID 106 (R): CA 59.963 59.963 59.491 0.472 RESID 106 (R): CB 30.046 30.046 29.471 0.575 RESID 106 (R): H 8.684 8.684 8.296 0.388 RESID 107 (H): N 119.258 119.258 119.080 0.178 RESID 107 (H): HA 4.267 4.267 4.380 -0.113 RESID 107 (H): C 177.244 177.244 178.153 -0.909 RESID 107 (H): CA 60.152 60.152 58.495 1.657 RESID 107 (H): CB 30.575 30.575 30.191 0.384 RESID 107 (H): H 7.691 7.691 8.072 -0.381 RESID 108 (V): N 118.996 118.996 121.319 -2.323 RESID 108 (V): HA 3.438 3.438 3.724 -0.286 RESID 108 (V): C 177.998 177.998 178.110 -0.112 RESID 108 (V): CA 66.431 66.431 66.582 -0.151 RESID 108 (V): CB 31.424 31.424 32.050 -0.626 RESID 108 (V): H 7.599 7.599 8.184 -0.585 RESID 109 (M): N 114.880 114.880 118.293 -3.413 RESID 109 (M): C 179.119 179.119 178.096 1.023 RESID 109 (M): CA 56.979 56.979 58.435 -1.456 RESID 109 (M): CB 29.253 29.253 32.352 -3.099 RESID 109 (M): H 7.911 7.911 8.282 -0.371 RESID 110 (T): N 116.943 116.943 116.676 0.267 RESID 110 (T): HA 4.229 4.229 4.212 0.017 RESID 110 (T): C 178.506 178.506 177.625 0.881 RESID 110 (T): CA 66.573 66.573 66.219 0.354 RESID 110 (T): CB 68.575 68.575 68.553 0.022 RESID 110 (T): H 8.353 8.353 8.046 0.307 RESID 111 (N): N 123.829 123.829 119.701 4.128 RESID 111 (N): HA 4.362 4.362 4.441 -0.079 RESID 111 (N): C 177.197 177.197 177.137 0.060 RESID 111 (N): CA 55.959 55.959 55.799 0.160 RESID 111 (N): CB 37.223 37.223 38.449 -1.226 RESID 111 (N): H 8.053 8.053 8.102 -0.049 RESID 112 (L): N 119.036 119.036 115.947 3.089 RESID 112 (L): HA 4.170 4.170 4.020 0.150 RESID 112 (L): C 176.377 176.377 177.714 -1.337 RESID 112 (L): CA 55.505 55.505 56.296 -0.791 RESID 112 (L): CB 42.360 42.360 41.472 0.888 RESID 112 (L): H 7.794 7.794 7.395 0.399 RESID 113 (G): N 106.045 106.045 104.971 1.074 RESID 113 (G): C 174.248 174.248 173.674 0.574 RESID 113 (G): CA 45.307 45.307 44.779 0.528 RESID 113 (G): H 7.741 7.741 7.976 -0.234 RESID 114 (E): N 120.556 120.556 121.418 -0.862 RESID 114 (E): HA 4.310 4.310 4.366 -0.056 RESID 114 (E): C 174.993 174.993 175.544 -0.551 RESID 114 (E): CA 54.637 54.637 55.495 -0.858 RESID 114 (E): CB 31.217 31.217 30.213 1.004 RESID 114 (E): H 7.980 7.980 7.827 0.153 RESID 115 (K): N 124.986 124.986 124.757 0.229 RESID 115 (K): HA 4.334 4.334 4.376 -0.042 RESID 115 (K): C 175.285 175.285 176.026 -0.741 RESID 115 (K): CA 55.581 55.581 55.780 -0.199 RESID 115 (K): CB 31.973 31.973 33.109 -1.136 RESID 115 (K): H 8.613 8.613 8.494 0.119 RESID 116 (L): N 125.243 125.243 123.158 2.085 RESID 116 (L): HA 4.688 4.688 4.727 -0.039 RESID 116 (L): C 178.365 178.365 176.682 1.683 RESID 116 (L): CA 54.348 54.348 53.142 1.206 RESID 116 (L): CB 44.289 44.289 43.795 0.494 RESID 116 (L): H 8.066 8.066 8.272 -0.206 RESID 117 (T): N 114.324 114.324 114.405 -0.081 RESID 117 (T): HA 4.713 4.713 4.610 0.103 RESID 117 (T): C 175.539 175.539 174.522 1.017 RESID 117 (T): CA 60.756 60.756 60.832 -0.076 RESID 117 (T): CB 71.144 71.144 71.562 -0.418 RESID 117 (T): H 9.228 9.228 8.338 0.890 RESID 118 (D): N 121.016 121.016 123.035 -2.019 RESID 118 (D): HA 4.155 4.155 4.287 -0.132 RESID 118 (D): H 8.919 8.919 8.779 0.140 RESID 119 (E): N 121.016 121.016 118.915 2.101 RESID 119 (E): C 179.204 179.204 178.685 0.519 RESID 119 (E): CA 58.070 58.070 59.037 -0.967 RESID 119 (E): CB 29.044 29.044 29.494 -0.450 RESID 119 (E): H 8.919 8.919 8.719 0.200 RESID 120 (E): N 120.566 120.566 120.591 -0.025 RESID 120 (E): HA 4.001 4.001 4.129 -0.128 RESID 120 (E): C 180.329 180.329 178.764 1.565 RESID 120 (E): CA 59.091 59.091 59.307 -0.216 RESID 120 (E): CB 30.638 30.638 29.476 1.162 RESID 120 (E): H 7.732 7.732 7.639 0.093 RESID 121 (V): N 121.875 121.875 119.605 2.270 RESID 121 (V): HA 3.465 3.465 3.485 -0.020 RESID 121 (V): C 177.477 177.477 177.985 -0.508 RESID 121 (V): CA 67.171 67.171 67.015 0.156 RESID 121 (V): CB 31.434 31.434 31.631 -0.197 RESID 121 (V): H 8.104 8.104 7.505 0.599 RESID 122 (D): N 120.566 120.566 118.985 1.581 RESID 122 (D): HA 4.335 4.335 4.314 0.021 RESID 122 (D): C 179.298 179.298 178.727 0.571 RESID 122 (D): CA 57.839 57.839 57.817 0.022 RESID 122 (D): CB 40.312 40.312 40.797 -0.485 RESID 122 (D): H 8.089 8.089 8.188 -0.099 RESID 123 (E): N 119.821 119.821 120.132 -0.311 RESID 123 (E): HA 4.049 4.049 4.030 0.019 RESID 123 (E): C 178.749 178.749 179.100 -0.351 RESID 123 (E): CA 59.318 59.318 59.509 -0.191 RESID 123 (E): CB 29.386 29.386 29.823 -0.437 RESID 123 (E): H 8.105 8.105 7.826 0.279 RESID 124 (M): N 119.288 119.288 118.159 1.129 RESID 124 (M): C 180.865 180.865 178.929 1.936 RESID 124 (M): CA 60.684 60.684 59.136 1.548 RESID 124 (M): CB 33.141 33.141 32.052 1.089 RESID 124 (M): H 7.726 7.726 8.147 -0.421 RESID 125 (I): HA 3.729 3.729 4.014 -0.285 RESID 125 (I): C 177.341 177.341 178.009 -0.668 RESID 125 (I): CA 63.801 63.801 63.267 0.534 RESID 125 (I): CB 35.565 35.565 36.927 -1.362 RESID 126 (R): N 118.555 118.555 119.911 -1.356 RESID 126 (R): C 179.164 179.164 177.947 1.217 RESID 126 (R): CA 59.924 59.924 59.182 0.742 RESID 126 (R): CB 29.865 29.865 30.255 -0.390 RESID 126 (R): H 8.380 8.380 7.923 0.457 RESID 127 (E): HA 3.925 3.925 4.371 -0.446 RESID 127 (E): CA 59.057 59.057 57.528 1.529 RESID 127 (E): CB 30.828 30.828 30.233 0.595 RESID 128 (A): N 116.764 116.764 120.806 -4.042 RESID 128 (A): HA 4.417 4.417 4.252 0.165 RESID 128 (A): C 177.885 177.885 176.248 1.637 RESID 128 (A): CA 51.955 51.955 52.437 -0.482 RESID 128 (A): CB 22.567 22.567 20.151 2.416 RESID 128 (A): H 7.152 7.152 7.806 -0.654 RESID 129 (D): N 117.762 117.762 117.279 0.483 RESID 129 (D): HA 4.477 4.477 5.271 -0.794 RESID 129 (D): C 175.935 175.935 176.372 -0.437 RESID 129 (D): CA 54.515 54.515 52.191 2.324 RESID 129 (D): CB 40.745 40.745 41.819 -1.074 RESID 129 (D): H 8.007 8.007 7.735 0.272 RESID 130 (I): N 128.249 128.249 124.331 3.918 RESID 130 (I): HA 3.864 3.864 3.804 0.060 RESID 130 (I): C 177.764 177.764 177.343 0.421 RESID 130 (I): CA 63.548 63.548 63.961 -0.413 RESID 130 (I): CB 38.648 38.648 38.224 0.424 RESID 130 (I): H 8.412 8.412 8.928 -0.516 RESID 131 (D): N 116.430 116.430 116.481 -0.051 RESID 131 (D): HA 4.534 4.534 4.603 -0.069 RESID 131 (D): C 178.313 178.313 177.175 1.138 RESID 131 (D): CA 53.884 53.884 54.876 -0.992 RESID 131 (D): CB 39.962 39.962 40.929 -0.967 RESID 131 (D): H 8.254 8.254 8.140 0.114 RESID 132 (G): N 108.460 108.460 109.169 -0.709 RESID 132 (G): C 175.211 175.211 174.477 0.734 RESID 132 (G): CA 47.603 47.603 45.877 1.726 RESID 132 (G): H 7.547 7.547 7.918 -0.371 RESID 133 (D): N 120.909 120.909 118.583 2.326 RESID 133 (D): HA 4.463 4.463 4.540 -0.077 RESID 133 (D): C 177.691 177.691 176.890 0.801 RESID 133 (D): CA 53.814 53.814 52.940 0.874 RESID 133 (D): CB 40.298 40.298 40.180 0.118 RESID 133 (D): H 8.339 8.339 8.451 -0.112 RESID 134 (G): N 112.704 112.704 107.131 5.573 RESID 134 (G): C 172.722 172.722 173.700 -0.978 RESID 134 (G): CA 46.037 46.037 45.527 0.510 RESID 134 (G): H 10.396 10.396 7.949 2.447 RESID 135 (Q): N 114.799 114.799 118.296 -3.497 RESID 135 (Q): HA 4.864 4.864 5.166 -0.302 RESID 135 (Q): C 174.760 174.760 175.324 -0.564 RESID 135 (Q): CA 53.321 53.321 54.162 -0.841 RESID 135 (Q): CB 32.065 32.065 32.517 -0.452 RESID 135 (Q): H 7.975 7.975 8.575 -0.600 RESID 136 (V): N 125.364 125.364 125.187 0.177 RESID 136 (V): HA 5.208 5.208 4.588 0.620 RESID 136 (V): C 175.831 175.831 175.081 0.750 RESID 136 (V): CA 61.817 61.817 61.695 0.122 RESID 136 (V): CB 33.674 33.674 33.549 0.125 RESID 136 (V): H 9.169 9.169 9.214 -0.045 RESID 137 (N): N 129.155 129.155 124.210 4.945 RESID 137 (N): C 174.737 174.737 175.432 -0.695 RESID 137 (N): CA 51.351 51.351 50.577 0.774 RESID 137 (N): CB 38.323 38.323 41.208 -2.885 RESID 137 (N): H 9.652 9.652 8.315 1.337 RESID 138 (Y): N 118.504 118.504 122.361 -3.857 RESID 138 (Y): HA 3.279 3.279 3.619 -0.340 RESID 138 (Y): C 176.174 176.174 176.821 -0.647 RESID 138 (Y): CA 62.574 62.574 61.150 1.424 RESID 138 (Y): CB 37.730 37.730 38.048 -0.318 RESID 138 (Y): H 8.460 8.460 8.593 -0.133 RESID 139 (E): N 118.644 118.644 117.214 1.430 RESID 139 (E): HA 3.548 3.548 3.634 -0.086 RESID 139 (E): C 180.265 180.265 178.161 2.104 RESID 139 (E): CA 60.486 60.486 59.588 0.898 RESID 139 (E): CB 28.991 28.991 28.418 0.573 RESID 139 (E): H 8.136 8.136 8.724 -0.588 RESID 140 (E): N 120.030 120.030 116.551 3.479 RESID 140 (E): HA 3.888 3.888 4.147 -0.259 RESID 140 (E): C 179.627 179.627 177.691 1.936 RESID 140 (E): CA 58.677 58.677 57.467 1.210 RESID 140 (E): CB 29.727 29.727 29.665 0.062 RESID 140 (E): H 8.798 8.798 8.274 0.524 RESID 141 (F): N 123.154 123.154 121.330 1.824 RESID 141 (F): HA 3.697 3.697 3.974 -0.277 RESID 141 (F): C 176.952 176.952 177.948 -0.996 RESID 141 (F): CA 62.052 62.052 60.559 1.493 RESID 141 (F): CB 40.131 40.131 39.770 0.361 RESID 141 (F): H 8.633 8.633 7.826 0.807 RESID 142 (V): N 120.046 120.046 117.558 2.488 RESID 142 (V): HA 2.956 2.956 3.646 -0.690 RESID 142 (V): C 179.627 179.627 177.481 2.146 RESID 142 (V): CA 67.243 67.243 65.409 1.834 RESID 142 (V): CB 31.140 31.140 30.345 0.795 RESID 142 (V): H 8.894 8.894 8.267 0.627 RESID 143 (Q): N 118.996 118.996 120.231 -1.235 RESID 143 (Q): HA 3.776 3.776 3.975 -0.199 RESID 143 (Q): C 178.443 178.443 177.919 0.524 RESID 143 (Q): CA 59.129 59.129 58.425 0.704 RESID 143 (Q): CB 27.743 27.743 28.047 -0.304 RESID 143 (Q): H 7.627 7.627 7.916 -0.289 RESID 144 (M): N 116.361 116.361 118.285 -1.924 RESID 144 (M): HA 4.169 4.169 4.057 0.112 RESID 144 (M): C 178.418 178.418 177.074 1.344 RESID 144 (M): CA 56.137 56.137 57.803 -1.666 RESID 144 (M): CB 31.095 31.095 32.384 -1.289 RESID 144 (M): H 7.179 7.179 7.296 -0.117 RESID 145 (M): N 115.373 115.373 116.921 -1.548 RESID 145 (M): HA 4.334 4.334 4.528 -0.194 RESID 145 (M): C 177.217 177.217 175.685 1.532 RESID 145 (M): CA 55.296 55.296 55.265 0.031 RESID 145 (M): CB 34.458 34.458 33.934 0.524 RESID 145 (M): H 7.776 7.776 7.704 0.072 RESID 146 (T): N 107.988 107.988 112.892 -4.904 RESID 146 (T): HA 4.239 4.239 4.424 -0.185 RESID 146 (T): C 175.378 175.378 174.919 0.459 RESID 146 (T): CA 61.625 61.625 61.713 -0.088 RESID 146 (T): CB 70.817 70.817 68.343 2.474 RESID 146 (T): H 7.736 7.736 7.760 -0.024 RESID 147 (G): N 110.157 110.157 110.294 -0.137 RESID 147 (G): C 174.046 174.046 174.136 -0.090 RESID 147 (G): CA 45.544 45.544 44.773 0.771 RESID 147 (G): H 7.793 7.793 8.172 -0.379 RESID 150 (T): HA 4.239 4.239 4.390 -0.151 RESID 150 (T): C 174.397 174.397 174.251 0.146 RESID 150 (T): CA 61.260 61.260 62.285 -1.024 RESID 150 (T): CB 70.358 70.358 69.347 1.011 RESID 151 (A): N 126.304 126.304 123.753 2.551 RESID 151 (A): HA 4.288 4.288 4.439 -0.151 RESID 151 (A): C 177.678 177.678 177.742 -0.064 RESID 151 (A): CA 52.148 52.148 51.405 0.743 RESID 151 (A): CB 19.419 19.419 19.834 -0.415 RESID 151 (A): H 8.618 8.618 7.010 1.608 RESID 152 (A): N 123.861 123.861 121.541 2.320 RESID 152 (A): HA 4.118 4.118 4.339 -0.221 RESID 152 (A): C 178.823 178.823 178.244 0.579 RESID 152 (A): CA 53.494 53.494 51.438 2.056 RESID 152 (A): CB 18.757 18.757 18.205 0.552 RESID 152 (A): H 8.354 8.354 8.729 -0.375 RESID 153 (G): N 109.984 109.984 107.528 2.456 RESID 153 (G): C 174.389 174.389 175.767 -1.378 RESID 153 (G): CA 45.131 45.131 47.168 -2.037 RESID 153 (G): H 9.028 9.028 8.280 0.748 RESID 154 (S): N 113.934 113.934 117.857 -3.923 RESID 154 (S): HA 4.255 4.255 4.044 0.211 RESID 154 (S): C 177.929 177.929 176.854 1.075 RESID 154 (S): CA 59.379 59.379 62.716 -3.337 RESID 154 (S): CB 64.090 64.090 62.523 1.567 RESID 154 (S): H 7.962 7.962 8.103 -0.141 RESID 155 (G): N 115.337 115.337 108.739 6.598 RESID 155 (G): C 175.891 175.891 175.576 0.315 RESID 155 (G): CA 47.646 47.646 46.801 0.845 RESID 155 (G): H 9.451 9.451 7.667 1.784 RESID 156 (W): N 119.600 119.600 121.806 -2.206 RESID 156 (W): HA 4.271 4.271 4.332 -0.061 RESID 156 (W): C 178.947 178.947 179.169 -0.222 RESID 156 (W): CA 60.164 60.164 59.732 0.432 RESID 156 (W): CB 29.603 29.603 29.078 0.525 RESID 156 (W): H 8.542 8.542 7.365 1.177 RESID 157 (R): N 118.583 118.583 120.085 -1.502 RESID 157 (R): HA 3.982 3.982 4.046 -0.064 RESID 157 (R): C 177.894 177.894 178.294 -0.400 RESID 157 (R): CA 59.338 59.338 59.514 -0.176 RESID 157 (R): CB 30.057 30.057 29.819 0.238 RESID 157 (R): H 7.747 7.747 8.435 -0.688 RESID 158 (K): N 117.033 117.033 120.338 -3.305 RESID 158 (K): HA 3.943 3.943 3.986 -0.043 RESID 158 (K): C 176.973 176.973 179.123 -2.150 RESID 158 (K): CA 60.374 60.374 59.558 0.816 RESID 158 (K): CB 32.291 32.291 31.884 0.407 RESID 158 (K): H 7.529 7.529 8.059 -0.529 RESID 159 (I): N 116.553 116.553 120.778 -4.225 RESID 159 (I): HA 3.544 3.544 3.796 -0.252 RESID 159 (I): C 176.894 176.894 177.212 -0.318 RESID 159 (I): CA 65.516 65.516 64.559 0.957 RESID 159 (I): CB 37.804 37.804 38.047 -0.243 RESID 159 (I): H 7.348 7.348 8.291 -0.943 RESID 160 (K): N 119.278 119.278 120.641 -1.363 RESID 160 (K): HA 4.039 4.039 4.283 -0.244 RESID 160 (K): C 178.566 178.566 179.199 -0.633 RESID 160 (K): CA 60.374 60.374 59.930 0.444 RESID 160 (K): CB 32.818 32.818 32.412 0.406 RESID 160 (K): H 8.225 8.225 7.895 0.330 RESID 161 (L): N 117.056 117.056 120.009 -2.953 RESID 161 (L): HA 4.060 4.060 4.103 -0.043 RESID 161 (L): C 178.977 178.977 178.734 0.243 RESID 161 (L): CA 58.024 58.024 57.806 0.218 RESID 161 (L): CB 41.982 41.982 41.552 0.430 RESID 161 (L): H 8.057 8.057 8.467 -0.410 RESID 162 (A): N 121.814 121.814 121.909 -0.095 RESID 162 (A): HA 4.092 4.092 4.102 -0.010 RESID 162 (A): C 178.374 178.374 179.944 -1.570 RESID 162 (A): CA 55.790 55.790 55.401 0.389 RESID 162 (A): CB 18.325 18.325 18.470 -0.145 RESID 162 (A): H 8.170 8.170 8.242 -0.072 RESID 163 (V): N 115.449 115.449 114.082 1.367 RESID 163 (V): HA 3.618 3.618 3.788 -0.170 RESID 163 (V): C 178.362 178.362 177.732 0.630 RESID 163 (V): CA 66.272 66.272 65.674 0.598 RESID 163 (V): CB 32.037 32.037 31.385 0.652 RESID 163 (V): H 8.499 8.499 8.227 0.272 RESID 164 (R): N 115.775 115.775 120.501 -4.726 RESID 164 (R): HA 4.197 4.197 4.185 0.012 RESID 164 (R): C 178.938 178.938 178.655 0.283 RESID 164 (R): CA 57.683 57.683 59.005 -1.322 RESID 164 (R): CB 29.834 29.834 30.462 -0.628 RESID 164 (R): H 8.165 8.165 8.083 0.082 RESID 165 (G): N 105.570 105.570 105.981 -0.411 RESID 165 (G): C 173.134 173.134 175.241 -2.107 RESID 165 (G): CA 46.742 46.742 45.554 1.188 RESID 165 (G): H 8.455 8.455 8.421 0.034 RESID 166 (A): N 120.648 120.648 123.692 -3.044 RESID 166 (A): HA 4.342 4.342 4.199 0.143 RESID 166 (A): C 176.155 176.155 177.746 -1.591 RESID 166 (A): CA 51.773 51.773 54.010 -2.237 RESID 166 (A): CB 19.478 19.478 19.119 0.359 RESID 166 (A): H 7.826 7.826 7.783 0.043 RESID 167 (Q): N 117.315 117.315 117.327 -0.012 RESID 167 (Q): HA 4.277 4.277 4.432 -0.155 RESID 167 (Q): C 175.571 175.571 175.416 0.155 RESID 167 (Q): CA 55.927 55.927 54.792 1.135 RESID 167 (Q): CB 30.185 30.185 29.762 0.423 RESID 167 (Q): H 7.498 7.498 7.623 -0.125 RESID 168 (A): N 126.706 126.706 128.349 -1.643 RESID 168 (A): HA 4.279 4.279 4.076 0.203 RESID 168 (A): C 177.227 177.227 177.127 0.100 RESID 168 (A): CA 52.066 52.066 54.254 -2.188 RESID 168 (A): CB 19.706 19.706 19.346 0.360 RESID 168 (A): H 8.534 8.534 8.663 -0.129 N HA C CA CB H RESID 10 (A): -2.279 0.166 1.674 0.365 -0.120 -0.428 RESID 11 (E): 0.664 0.282 0.764 0.485 0.527 -0.298 RESID 12 (F): 0.929 0.569 0.557 -0.323 -0.068 1.472 RESID 13 (K): 3.204 -0.193 0.057 0.135 -0.413 0.850 RESID 14 (E): 1.850 -0.046 0.793 0.317 0.119 -0.393 RESID 15 (A): -0.202 -0.062 -1.347 0.223 -0.032 0.091 RESID 16 (F): 2.993 -0.523 -0.280 1.022 0.208 0.558 RESID 17 (S): -2.980 -0.218 -1.606 -0.676 -0.120 -0.495 RESID 18 (L): 3.911 -0.236 0.091 0.373 -0.055 -0.595 RESID 19 (F): -3.332 ----- 1.163 -0.994 0.011 -0.382 RESID 22 (D): ----- -0.102 ----- -1.648 -1.161 ----- RESID 23 (G): -0.589 ----- 0.293 1.139 ----- -0.866 RESID 24 (D): 0.707 -0.089 -0.332 0.269 -1.098 0.394 RESID 25 (G): 4.464 ----- 0.500 0.565 ----- 2.636 RESID 26 (T): -0.125 0.453 0.471 -1.708 1.595 0.066 RESID 27 (I): 4.537 0.268 1.386 0.613 -2.289 1.250 RESID 28 (T): -2.996 -0.054 0.159 -0.192 1.621 0.058 RESID 29 (T): -4.786 0.249 0.993 -0.309 -0.676 0.434 RESID 30 (K): -0.867 0.123 1.392 -0.676 0.335 -0.152 RESID 31 (E): 2.553 0.045 0.321 -0.296 0.330 -0.061 RESID 32 (L): 3.256 0.026 -0.222 0.022 2.067 0.881 RESID 33 (G): -3.027 ----- -0.711 0.871 ----- 0.431 RESID 34 (T): -0.567 -0.105 0.155 1.490 0.110 0.007 RESID 35 (V): 0.241 -0.045 0.649 -0.159 -0.024 -0.991 RESID 36 (M): -0.348 ----- 0.712 2.154 -0.410 0.218 RESID 37 (R): ----- ----- ----- 0.515 0.410 ----- RESID 38 (S): ----- -0.121 -0.932 0.604 -0.111 ----- RESID 39 (L): 0.518 0.054 -0.276 0.151 1.522 0.032 RESID 40 (G): -1.274 ----- -0.135 0.899 ----- -0.173 RESID 41 (Q): -1.314 ----- -0.683 ----- 0.824 0.324 RESID 43 (P): ----- 0.095 1.227 -0.313 -0.119 ----- RESID 44 (T): -0.786 0.053 -0.664 1.414 -0.437 1.050 RESID 45 (E): 0.243 0.031 0.023 0.121 -0.143 -0.175 RESID 46 (A): -0.797 -0.179 0.509 -0.152 -0.276 -0.098 RESID 47 (E): -3.438 0.015 1.095 -0.720 0.376 -0.240 RESID 48 (L): 1.195 0.147 -0.402 -0.393 1.097 0.047 RESID 49 (Q): -1.111 -0.121 0.318 -0.284 -0.262 -0.044 RESID 50 (D): -0.287 0.027 0.191 0.376 -0.431 -0.216 RESID 51 (M): 0.478 -0.006 0.400 0.137 0.892 -0.137 RESID 52 (I): -0.853 -0.134 -1.019 0.629 0.431 -0.666 RESID 53 (N): 0.107 -0.144 -0.189 0.586 -0.049 0.126 RESID 54 (E): -1.587 -0.361 0.589 1.913 0.351 -0.513 RESID 55 (V): -4.524 0.137 1.501 -0.136 0.554 -0.330 RESID 56 (D): 1.907 -0.316 0.385 0.459 -2.542 0.102 RESID 57 (A): -23.810 -0.138 0.553 0.985 0.092 -0.048 RESID 58 (D): -6.267 0.036 0.542 -2.008 -1.589 0.094 RESID 59 (G): 1.077 ----- 0.862 2.181 ----- -1.052 RESID 60 (N): ----- -0.219 ----- ----- ----- ----- RESID 61 (G): 3.403 ----- 0.276 -0.508 ----- 2.189 RESID 62 (T): -0.567 -0.205 0.476 -0.469 -0.111 -0.209 RESID 63 (I): 1.005 0.359 1.542 1.823 -1.467 0.282 RESID 64 (D): 0.945 0.401 -1.031 -0.652 -0.070 0.410 RESID 65 (F): -1.649 -0.305 -1.303 0.791 -0.642 0.188 RESID 66 (P): ----- -0.248 1.836 1.689 -0.370 ----- RESID 67 (E): -1.298 ----- 0.414 -0.553 0.274 0.155 RESID 68 (F): 2.494 -0.280 -0.233 0.675 0.734 1.193 RESID 69 (L): 0.814 -0.496 0.271 -0.923 -0.946 0.549 RESID 70 (T): 0.223 0.278 -0.318 -0.218 -0.578 0.247 RESID 71 (M): 2.390 -0.606 1.113 1.449 1.742 -0.211 RESID 72 (M): -1.474 -0.216 0.478 -1.524 -1.680 0.394 RESID 73 (A): 0.276 0.016 1.027 -0.060 0.104 0.370 RESID 74 (R): -1.954 -0.057 0.234 0.439 0.112 -0.228 RESID 75 (K): 1.096 -0.240 0.933 -0.059 -0.818 -0.296 RESID 76 (M): -3.669 ----- ----- ----- ----- 0.239 RESID 78 (D): ----- 0.077 0.014 -0.347 0.099 ----- RESID 79 (T): 0.298 -0.124 0.539 0.071 0.864 -0.256 RESID 80 (D): 1.634 -0.196 0.364 0.641 0.004 0.381 RESID 81 (S): -1.142 -0.635 -0.201 -1.081 -0.568 -0.313 RESID 82 (E): 0.789 0.085 -0.028 -0.442 0.563 -0.346 RESID 83 (E): 1.257 -0.015 -0.156 -0.023 0.139 -1.004 RESID 84 (E): -0.718 0.069 0.342 0.563 -0.114 0.115 RESID 85 (I): -0.470 -0.142 -0.665 1.502 0.532 -0.657 RESID 86 (R): 2.976 0.412 0.239 0.831 0.336 0.235 RESID 87 (E): -0.352 0.197 -0.113 -0.214 0.002 0.144 RESID 88 (A): -1.717 0.340 -0.179 0.026 -0.274 -0.181 RESID 89 (F): -1.350 ----- -1.329 2.053 0.062 0.962 RESID 90 (R): -2.643 -0.041 0.849 0.361 -0.542 0.017 RESID 91 (V): 1.698 -0.233 0.891 0.265 -0.149 -0.179 RESID 92 (F): 2.095 0.029 1.509 -0.338 -0.297 0.351 RESID 93 (D): -0.386 -0.525 0.668 -0.795 -1.922 0.570 RESID 94 (K): -0.534 ----- 0.478 0.338 -1.701 -0.876 RESID 95 (D): -1.785 ----- 0.168 -1.217 -0.819 0.194 RESID 96 (G): 1.205 ----- -0.091 1.486 ----- -0.280 RESID 97 (N): 1.584 0.060 -0.734 -0.521 -0.944 -0.282 RESID 98 (G): 5.452 ----- -0.255 0.097 ----- 1.953 RESID 99 (Y): -2.727 -0.237 0.097 -1.339 1.360 -0.826 RESID 100 (I): 1.672 0.107 -0.384 -0.106 -0.746 0.884 RESID 101 (S): 1.956 -0.854 0.157 0.262 1.134 0.706 RESID 102 (A): -1.666 -0.234 0.652 1.113 -0.162 0.242 RESID 103 (A): -2.084 0.383 2.481 0.634 0.292 0.111 RESID 104 (E): 0.449 -0.021 0.523 -0.521 -0.147 -0.470 RESID 105 (L): 2.500 0.039 0.101 -0.707 0.268 0.795 RESID 106 (R): 0.786 -0.149 0.101 0.472 0.575 0.388 RESID 107 (H): 0.178 -0.113 -0.909 1.657 0.384 -0.381 RESID 108 (V): -2.323 -0.286 -0.112 -0.151 -0.626 -0.585 RESID 109 (M): -3.413 ----- 1.023 -1.456 -3.099 -0.371 RESID 110 (T): 0.267 0.017 0.881 0.354 0.022 0.307 RESID 111 (N): 4.128 -0.079 0.060 0.160 -1.226 -0.049 RESID 112 (L): 3.089 0.150 -1.337 -0.791 0.888 0.399 RESID 113 (G): 1.074 ----- 0.574 0.528 ----- -0.234 RESID 114 (E): -0.862 -0.056 -0.551 -0.858 1.004 0.153 RESID 115 (K): 0.229 -0.042 -0.741 -0.199 -1.136 0.119 RESID 116 (L): 2.085 -0.039 1.683 1.206 0.494 -0.206 RESID 117 (T): -0.081 0.103 1.017 -0.076 -0.418 0.890 RESID 118 (D): -2.019 -0.132 ----- ----- ----- 0.140 RESID 119 (E): 2.101 ----- 0.519 -0.967 -0.450 0.200 RESID 120 (E): -0.025 -0.128 1.565 -0.216 1.162 0.093 RESID 121 (V): 2.270 -0.020 -0.508 0.156 -0.197 0.599 RESID 122 (D): 1.581 0.021 0.571 0.022 -0.485 -0.099 RESID 123 (E): -0.311 0.019 -0.351 -0.191 -0.437 0.279 RESID 124 (M): 1.129 ----- 1.936 1.548 1.089 -0.421 RESID 125 (I): ----- -0.285 -0.668 0.534 -1.362 ----- RESID 126 (R): -1.356 ----- 1.217 0.742 -0.390 0.457 RESID 127 (E): ----- -0.446 ----- 1.529 0.595 ----- RESID 128 (A): -4.042 0.165 1.637 -0.482 2.416 -0.654 RESID 129 (D): 0.483 -0.794 -0.437 2.324 -1.074 0.272 RESID 130 (I): 3.918 0.060 0.421 -0.413 0.424 -0.516 RESID 131 (D): -0.051 -0.069 1.138 -0.992 -0.967 0.114 RESID 132 (G): -0.709 ----- 0.734 1.726 ----- -0.371 RESID 133 (D): 2.326 -0.077 0.801 0.874 0.118 -0.112 RESID 134 (G): 5.573 ----- -0.978 0.510 ----- 2.447 RESID 135 (Q): -3.497 -0.302 -0.564 -0.841 -0.452 -0.600 RESID 136 (V): 0.177 0.620 0.750 0.122 0.125 -0.045 RESID 137 (N): 4.945 ----- -0.695 0.774 -2.885 1.337 RESID 138 (Y): -3.857 -0.340 -0.647 1.424 -0.318 -0.133 RESID 139 (E): 1.430 -0.086 2.104 0.898 0.573 -0.588 RESID 140 (E): 3.479 -0.259 1.936 1.210 0.062 0.524 RESID 141 (F): 1.824 -0.277 -0.996 1.493 0.361 0.807 RESID 142 (V): 2.488 -0.690 2.146 1.834 0.795 0.627 RESID 143 (Q): -1.235 -0.199 0.524 0.704 -0.304 -0.289 RESID 144 (M): -1.924 0.112 1.344 -1.666 -1.289 -0.117 RESID 145 (M): -1.548 -0.194 1.532 0.031 0.524 0.072 RESID 146 (T): -4.904 -0.185 0.459 -0.088 2.474 -0.024 RESID 147 (G): -0.137 ----- -0.090 0.771 ----- -0.379 RESID 150 (T): ----- -0.151 0.146 -1.024 1.011 ----- RESID 151 (A): 2.551 -0.151 -0.064 0.743 -0.415 1.608 RESID 152 (A): 2.320 -0.221 0.579 2.056 0.552 -0.375 RESID 153 (G): 2.456 ----- -1.378 -2.037 ----- 0.748 RESID 154 (S): -3.923 0.211 1.075 -3.337 1.567 -0.141 RESID 155 (G): 6.598 ----- 0.315 0.845 ----- 1.784 RESID 156 (W): -2.206 -0.061 -0.222 0.432 0.525 1.177 RESID 157 (R): -1.502 -0.064 -0.400 -0.176 0.238 -0.688 RESID 158 (K): -3.305 -0.043 -2.150 0.816 0.407 -0.529 RESID 159 (I): -4.225 -0.252 -0.318 0.957 -0.243 -0.943 RESID 160 (K): -1.363 -0.244 -0.633 0.444 0.406 0.330 RESID 161 (L): -2.953 -0.043 0.243 0.218 0.430 -0.410 RESID 162 (A): -0.095 -0.010 -1.570 0.389 -0.145 -0.072 RESID 163 (V): 1.367 -0.170 0.630 0.598 0.652 0.272 RESID 164 (R): -4.726 0.012 0.283 -1.322 -0.628 0.082 RESID 165 (G): -0.411 ----- -2.107 1.188 ----- 0.034 RESID 166 (A): -3.044 0.143 -1.591 -2.237 0.359 0.043 RESID 167 (Q): -0.012 -0.155 0.155 1.135 0.423 -0.125 RESID 168 (A): -1.643 0.203 0.100 -2.188 0.360 -0.129 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 144 Average Difference: 0.196 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 137 Average Difference: 0.029 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 148 Average Difference: -0.228 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 150 Average Difference: -0.195 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 136 Average Difference: 0.022 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 144 Average Difference: -0.110 +/- 0.651 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.251 -4.518 RESID 9 (I): HA 3.757 3.757 3.896 -0.139 RESID 9 (I): C 177.828 177.828 177.387 0.441 RESID 9 (I): CA 65.604 65.604 62.988 2.616 RESID 9 (I): CB 37.598 37.598 37.441 0.156 RESID 9 (I): H 7.366 7.366 8.216 -0.850 RESID 10 (A): N 121.080 121.080 122.497 -1.417 RESID 10 (A): HA 4.075 4.075 4.018 0.057 RESID 10 (A): C 180.921 180.921 179.635 1.286 RESID 10 (A): CA 55.603 55.603 55.241 0.362 RESID 10 (A): CB 17.984 17.984 17.945 0.039 RESID 10 (A): H 8.039 8.039 8.320 -0.281 RESID 11 (E): N 119.580 119.580 119.272 0.308 RESID 11 (E): HA 4.089 4.089 3.982 0.107 RESID 11 (E): C 179.561 179.561 178.990 0.571 RESID 11 (E): CA 59.885 59.885 59.329 0.556 RESID 11 (E): CB 29.463 29.463 28.931 0.532 RESID 11 (E): H 7.741 7.741 7.572 0.169 RESID 12 (F): N 118.509 118.509 117.886 0.623 RESID 12 (F): HA 4.826 4.826 4.372 0.454 RESID 12 (F): C 179.000 179.000 178.482 0.518 RESID 12 (F): CA 60.164 60.164 59.681 0.484 RESID 12 (F): CB 38.110 38.110 37.886 0.224 RESID 12 (F): H 8.470 8.470 7.389 1.081 RESID 13 (K): N 123.523 123.523 119.860 3.663 RESID 13 (K): HA 4.026 4.026 4.164 -0.138 RESID 13 (K): C 179.260 179.260 179.255 0.005 RESID 13 (K): CA 60.164 60.164 59.942 0.222 RESID 13 (K): CB 31.833 31.833 32.226 -0.393 RESID 13 (K): H 9.171 9.171 8.624 0.547 RESID 14 (E): N 120.415 120.415 118.936 1.479 RESID 14 (E): HA 4.095 4.095 4.237 -0.142 RESID 14 (E): C 179.851 179.851 178.897 0.954 RESID 14 (E): CA 59.586 59.586 59.121 0.465 RESID 14 (E): CB 29.561 29.561 29.759 -0.198 RESID 14 (E): H 7.822 7.822 8.117 -0.295 RESID 15 (A): N 122.143 122.143 122.590 -0.447 RESID 15 (A): HA 4.130 4.130 4.255 -0.125 RESID 15 (A): C 178.222 178.222 179.767 -1.545 RESID 15 (A): CA 55.190 55.190 55.411 -0.222 RESID 15 (A): CB 18.502 18.502 18.812 -0.310 RESID 15 (A): H 8.244 8.244 8.375 -0.131 RESID 16 (F): N 119.809 119.809 118.486 1.323 RESID 16 (F): HA 4.012 4.012 4.246 -0.234 RESID 16 (F): C 177.444 177.444 177.027 0.417 RESID 16 (F): CA 62.064 62.064 60.163 1.901 RESID 16 (F): CB 39.432 39.432 40.078 -0.646 RESID 16 (F): H 8.891 8.891 8.618 0.273 RESID 17 (S): N 112.631 112.631 116.230 -3.599 RESID 17 (S): HA 4.034 4.034 3.897 0.137 RESID 17 (S): C 174.675 174.675 176.189 -1.514 RESID 17 (S): CA 61.507 61.507 61.553 -0.046 RESID 17 (S): CB 63.414 63.414 63.474 -0.060 RESID 17 (S): H 7.910 7.910 8.392 -0.482 RESID 18 (L): N 120.614 120.614 117.072 3.542 RESID 18 (L): HA 4.012 4.012 4.207 -0.195 RESID 18 (L): C 177.366 177.366 177.939 -0.573 RESID 18 (L): CA 57.386 57.386 57.328 0.058 RESID 18 (L): CB 41.595 41.595 41.831 -0.235 RESID 18 (L): H 7.423 7.423 7.896 -0.473 RESID 19 (F): N 114.602 114.602 117.752 -3.150 RESID 19 (F): C 176.961 176.961 175.687 1.274 RESID 19 (F): CA 59.484 59.484 60.375 -0.891 RESID 19 (F): CB 40.769 40.769 39.559 1.210 RESID 19 (F): H 7.254 7.254 7.099 0.155 RESID 22 (D): HA 4.575 4.575 4.616 -0.041 RESID 22 (D): CA 52.648 52.648 54.247 -1.599 RESID 22 (D): CB 40.010 40.010 40.791 -0.781 RESID 23 (G): N 108.244 108.244 109.214 -0.970 RESID 23 (G): C 175.188 175.188 174.804 0.384 RESID 23 (G): CA 47.403 47.403 46.159 1.244 RESID 23 (G): H 7.555 7.555 7.603 -0.048 RESID 24 (D): N 120.667 120.667 120.041 0.626 RESID 24 (D): HA 4.469 4.469 4.572 -0.103 RESID 24 (D): C 177.457 177.457 177.843 -0.386 RESID 24 (D): CA 53.792 53.792 53.437 0.355 RESID 24 (D): CB 40.516 40.516 41.721 -1.205 RESID 24 (D): H 8.397 8.397 8.435 -0.038 RESID 25 (G): N 112.989 112.989 108.895 4.094 RESID 25 (G): C 173.639 173.639 173.427 0.212 RESID 25 (G): CA 45.501 45.501 45.199 0.302 RESID 25 (G): H 10.592 10.592 8.398 2.194 RESID 26 (T): N 112.948 112.948 112.649 0.299 RESID 26 (T): HA 5.282 5.282 5.056 0.226 RESID 26 (T): C 172.853 172.853 172.709 0.144 RESID 26 (T): CA 59.817 59.817 61.422 -1.605 RESID 26 (T): CB 72.465 72.465 71.169 1.296 RESID 26 (T): H 8.121 8.121 8.248 -0.127 RESID 27 (I): N 127.195 127.195 123.932 3.263 RESID 27 (I): HA 4.913 4.913 4.673 0.240 RESID 27 (I): C 176.091 176.091 174.842 1.249 RESID 27 (I): CA 60.765 60.765 60.402 0.363 RESID 27 (I): CB 39.705 39.705 41.650 -1.945 RESID 27 (I): H 9.867 9.867 8.561 1.306 RESID 28 (T): N 116.655 116.655 120.010 -3.355 RESID 28 (T): HA 4.790 4.790 4.786 0.004 RESID 28 (T): C 176.696 176.696 176.179 0.517 RESID 28 (T): CA 59.590 59.590 59.633 -0.043 RESID 28 (T): CB 72.457 72.457 70.762 1.695 RESID 28 (T): H 8.457 8.457 8.704 -0.247 RESID 29 (T): N 111.878 111.878 117.420 -5.542 RESID 29 (T): HA 4.188 4.188 3.978 0.210 RESID 29 (T): C 177.399 177.399 176.357 1.042 RESID 29 (T): CA 66.386 66.386 66.584 -0.198 RESID 29 (T): CB 67.726 67.726 68.498 -0.772 RESID 29 (T): H 9.211 9.211 8.954 0.257 RESID 30 (K): N 121.140 121.140 120.479 0.661 RESID 30 (K): HA 4.077 4.077 3.992 0.085 RESID 30 (K): C 179.793 179.793 179.019 0.774 RESID 30 (K): CA 59.292 59.292 59.377 -0.085 RESID 30 (K): CB 32.447 32.447 31.936 0.511 RESID 30 (K): H 7.580 7.580 7.884 -0.304 RESID 31 (E): N 121.865 121.865 119.721 2.144 RESID 31 (E): HA 3.994 3.994 4.088 -0.094 RESID 31 (E): C 179.355 179.355 179.022 0.333 RESID 31 (E): CA 59.633 59.633 59.660 -0.027 RESID 31 (E): CB 29.852 29.852 29.430 0.422 RESID 31 (E): H 7.708 7.708 7.536 0.172 RESID 32 (L): N 120.597 120.597 117.491 3.106 RESID 32 (L): HA 4.116 4.116 4.130 -0.014 RESID 32 (L): C 178.885 178.885 179.119 -0.234 RESID 32 (L): CA 58.361 58.361 58.404 -0.043 RESID 32 (L): CB 43.036 43.036 41.164 1.872 RESID 32 (L): H 8.688 8.688 7.833 0.855 RESID 33 (G): N 104.837 104.837 107.843 -3.006 RESID 33 (G): C 175.123 175.123 175.901 -0.778 RESID 33 (G): CA 48.247 48.247 47.681 0.566 RESID 33 (G): H 8.694 8.694 8.669 0.025 RESID 34 (T): N 117.631 117.631 119.230 -1.599 RESID 34 (T): HA 3.899 3.899 3.945 -0.046 RESID 34 (T): C 176.951 176.951 176.710 0.241 RESID 34 (T): CA 67.234 67.234 67.425 -0.191 RESID 34 (T): CB 68.863 68.863 68.639 0.224 RESID 34 (T): H 7.960 7.960 7.947 0.013 RESID 35 (V): N 121.659 121.659 121.832 -0.173 RESID 35 (V): HA 3.517 3.517 3.552 -0.035 RESID 35 (V): C 178.265 178.265 177.326 0.939 RESID 35 (V): CA 66.675 66.675 66.122 0.553 RESID 35 (V): CB 31.293 31.293 31.376 -0.083 RESID 35 (V): H 7.358 7.358 7.760 -0.402 RESID 36 (M): N 117.456 117.456 114.090 3.366 RESID 36 (M): C 179.088 179.088 178.263 0.825 RESID 36 (M): CA 60.477 60.477 57.727 2.750 RESID 36 (M): CB 32.443 32.443 32.761 -0.318 RESID 36 (M): H 8.194 8.194 7.934 0.260 RESID 37 (R): CA 59.147 59.147 58.955 0.192 RESID 37 (R): CB 30.350 30.350 30.290 0.060 RESID 38 (S): HA 4.085 4.085 4.362 -0.277 RESID 38 (S): C 173.788 173.788 174.308 -0.520 RESID 38 (S): CA 61.617 61.617 60.285 1.332 RESID 38 (S): CB 62.943 62.943 63.074 -0.131 RESID 39 (L): N 119.003 119.003 120.133 -1.130 RESID 39 (L): HA 4.494 4.494 4.495 -0.001 RESID 39 (L): C 176.470 176.470 176.927 -0.457 RESID 39 (L): CA 53.679 53.679 53.240 0.439 RESID 39 (L): CB 41.514 41.514 41.237 0.277 RESID 39 (L): H 7.230 7.230 7.209 0.021 RESID 40 (G): N 105.026 105.026 106.955 -1.929 RESID 40 (G): C 174.322 174.322 174.718 -0.396 RESID 40 (G): CA 46.215 46.215 45.444 0.771 RESID 40 (G): H 7.698 7.698 7.646 0.052 RESID 41 (Q): N 117.929 117.929 118.341 -0.412 RESID 41 (Q): C 174.557 174.557 174.557 0.000 RESID 41 (Q): CB 30.844 30.844 31.720 -0.876 RESID 41 (Q): H 7.866 7.866 7.843 0.023 RESID 43 (P): HA 4.736 4.736 4.590 0.146 RESID 43 (P): C 177.805 177.805 176.184 1.621 RESID 43 (P): CA 62.505 62.505 63.186 -0.681 RESID 43 (P): CB 32.162 32.162 32.325 -0.163 RESID 44 (T): N 113.167 113.167 117.207 -4.040 RESID 44 (T): HA 4.684 4.684 4.539 0.145 RESID 44 (T): C 175.139 175.139 175.721 -0.582 RESID 44 (T): CA 60.556 60.556 58.947 1.609 RESID 44 (T): CB 71.064 71.064 70.393 0.671 RESID 44 (T): H 8.798 8.798 7.825 0.973 RESID 45 (E): N 120.673 120.673 121.545 -0.872 RESID 45 (E): HA 3.991 3.991 4.038 -0.047 RESID 45 (E): C 178.940 178.940 178.072 0.868 RESID 45 (E): CA 59.901 59.901 59.976 -0.075 RESID 45 (E): CB 29.029 29.029 29.648 -0.619 RESID 45 (E): H 8.812 8.812 8.997 -0.185 RESID 46 (A): N 120.576 120.576 122.065 -1.489 RESID 46 (A): HA 3.967 3.967 4.080 -0.113 RESID 46 (A): C 180.290 180.290 179.707 0.583 RESID 46 (A): CA 54.919 54.919 55.186 -0.267 RESID 46 (A): CB 18.161 18.161 18.140 0.021 RESID 46 (A): H 8.276 8.276 8.076 0.200 RESID 47 (E): N 116.104 116.104 119.248 -3.144 RESID 47 (E): HA 4.000 4.000 4.062 -0.062 RESID 47 (E): C 180.224 180.224 178.773 1.451 RESID 47 (E): CA 58.931 58.931 59.394 -0.463 RESID 47 (E): CB 29.989 29.989 29.217 0.772 RESID 47 (E): H 7.425 7.425 8.406 -0.981 RESID 48 (L): N 120.425 120.425 119.788 0.637 RESID 48 (L): HA 4.050 4.050 3.937 0.113 RESID 48 (L): C 178.551 178.551 179.359 -0.808 RESID 48 (L): CA 57.839 57.839 58.116 -0.277 RESID 48 (L): CB 42.569 42.569 41.381 1.188 RESID 48 (L): H 8.121 8.121 7.594 0.527 RESID 49 (Q): N 118.372 118.372 117.599 0.773 RESID 49 (Q): HA 3.762 3.762 3.923 -0.161 RESID 49 (Q): C 178.567 178.567 178.760 -0.193 RESID 49 (Q): CA 58.863 58.863 59.002 -0.139 RESID 49 (Q): CB 28.242 28.242 27.976 0.266 RESID 49 (Q): H 8.302 8.302 8.224 0.078 RESID 50 (D): N 119.992 119.992 120.749 -0.757 RESID 50 (D): HA 4.360 4.360 4.391 -0.031 RESID 50 (D): C 178.600 178.600 178.435 0.165 RESID 50 (D): CA 57.703 57.703 56.841 0.862 RESID 50 (D): CB 40.467 40.467 40.720 -0.253 RESID 50 (D): H 8.150 8.150 8.216 -0.066 RESID 51 (M): N 119.238 119.238 119.483 -0.245 RESID 51 (M): HA 3.981 3.981 3.994 -0.013 RESID 51 (M): C 179.006 179.006 178.417 0.589 RESID 51 (M): CA 59.443 59.443 58.819 0.625 RESID 51 (M): CB 33.380 33.380 32.545 0.835 RESID 51 (M): H 7.844 7.844 7.981 -0.137 RESID 52 (I): N 118.161 118.161 118.084 0.077 RESID 52 (I): HA 3.478 3.478 3.593 -0.115 RESID 52 (I): C 177.847 177.847 178.635 -0.788 RESID 52 (I): CA 64.995 64.995 64.680 0.315 RESID 52 (I): CB 37.123 37.123 36.472 0.651 RESID 52 (I): H 7.686 7.686 8.287 -0.601 RESID 53 (N): N 117.884 117.884 117.259 0.625 RESID 53 (N): HA 4.365 4.365 4.384 -0.019 RESID 53 (N): C 177.515 177.515 176.570 0.945 RESID 53 (N): CA 56.207 56.207 55.716 0.491 RESID 53 (N): CB 38.078 38.078 38.536 -0.458 RESID 53 (N): H 8.713 8.713 8.241 0.472 RESID 54 (E): N 116.178 116.178 118.121 -1.943 RESID 54 (E): HA 3.989 3.989 4.266 -0.277 RESID 54 (E): C 177.557 177.557 177.564 -0.007 RESID 54 (E): CA 58.990 58.990 57.630 1.360 RESID 54 (E): CB 30.463 30.463 30.311 0.152 RESID 54 (E): H 7.530 7.530 8.048 -0.518 RESID 55 (V): N 107.164 107.164 112.172 -5.008 RESID 55 (V): HA 4.522 4.522 4.280 0.242 RESID 55 (V): C 175.602 175.602 174.696 0.906 RESID 55 (V): CA 60.352 60.352 61.215 -0.863 RESID 55 (V): CB 32.603 32.603 32.384 0.219 RESID 55 (V): H 7.175 7.175 7.623 -0.448 RESID 56 (D): N 122.126 122.126 120.777 1.349 RESID 56 (D): HA 4.599 4.599 5.126 -0.527 RESID 56 (D): C 176.182 176.182 175.999 0.183 RESID 56 (D): CA 53.806 53.806 52.965 0.841 RESID 56 (D): CB 40.270 40.270 42.204 -1.934 RESID 56 (D): H 7.569 7.569 7.339 0.230 RESID 57 (A): N 103.782 103.782 128.749 -24.967 RESID 57 (A): HA 4.180 4.180 4.258 -0.078 RESID 57 (A): C 178.584 178.584 177.861 0.723 RESID 57 (A): CA 54.344 54.344 53.568 0.776 RESID 57 (A): CB 19.524 19.524 19.345 0.179 RESID 57 (A): H 8.515 8.515 8.521 -0.006 RESID 58 (D): N 113.602 113.602 118.728 -5.126 RESID 58 (D): HA 4.586 4.586 4.585 0.001 RESID 58 (D): C 177.756 177.756 176.930 0.826 RESID 58 (D): CA 52.762 52.762 54.209 -1.447 RESID 58 (D): CB 39.678 39.678 41.250 -1.572 RESID 58 (D): H 8.130 8.130 7.868 0.262 RESID 59 (G): N 109.195 109.195 108.899 0.296 RESID 59 (G): C 175.139 175.139 175.101 0.038 RESID 59 (G): CA 47.264 47.264 45.639 1.625 RESID 59 (G): H 7.694 7.694 8.518 -0.824 RESID 60 (N): HA 4.605 4.605 4.657 -0.052 RESID 61 (G): N 113.316 113.316 110.457 2.859 RESID 61 (G): C 173.234 173.234 172.912 0.322 RESID 61 (G): CA 45.698 45.698 45.107 0.591 RESID 61 (G): H 10.633 10.633 8.448 2.185 RESID 62 (T): N 108.892 108.892 111.535 -2.643 RESID 62 (T): HA 4.736 4.736 4.701 0.035 RESID 62 (T): C 173.091 173.091 173.205 -0.114 RESID 62 (T): CA 59.617 59.617 60.183 -0.566 RESID 62 (T): CB 72.004 72.004 71.901 0.103 RESID 62 (T): H 7.673 7.673 7.305 0.368 RESID 63 (I): N 123.324 123.324 124.902 -1.578 RESID 63 (I): HA 5.129 5.129 4.673 0.456 RESID 63 (I): C 175.652 175.652 175.620 0.032 RESID 63 (I): CA 60.486 60.486 60.994 -0.508 RESID 63 (I): CB 39.957 39.957 40.253 -0.296 RESID 63 (I): H 8.907 8.907 8.862 0.045 RESID 64 (D): N 128.253 128.253 127.047 1.206 RESID 64 (D): HA 5.321 5.321 4.861 0.460 RESID 64 (D): C 176.431 176.431 177.329 -0.898 RESID 64 (D): CA 52.331 52.331 53.289 -0.958 RESID 64 (D): CB 42.053 42.053 43.008 -0.955 RESID 64 (D): H 8.864 8.864 9.100 -0.236 RESID 65 (F): N 118.583 118.583 120.940 -2.357 RESID 65 (F): HA 3.860 3.860 4.311 -0.451 RESID 65 (F): C 173.458 173.458 174.325 -0.867 RESID 65 (F): CA 63.799 63.799 61.449 2.350 RESID 65 (F): CB 35.880 35.880 36.702 -0.822 RESID 65 (F): H 8.962 8.962 8.939 0.023 RESID 66 (P): HA 4.118 4.118 3.647 0.471 RESID 66 (P): C 180.038 180.038 178.481 1.557 RESID 66 (P): CA 66.690 66.690 64.979 1.711 RESID 66 (P): CB 30.677 30.677 30.727 -0.050 RESID 67 (E): N 118.402 118.402 119.091 -0.689 RESID 67 (E): C 178.737 178.737 178.498 0.239 RESID 67 (E): CA 59.008 59.008 59.827 -0.819 RESID 67 (E): CB 29.685 29.685 29.100 0.585 RESID 67 (E): H 7.953 7.953 8.339 -0.386 RESID 68 (F): N 123.421 123.421 120.223 3.198 RESID 68 (F): HA 3.972 3.972 3.991 -0.019 RESID 68 (F): C 177.184 177.184 177.076 0.108 RESID 68 (F): CA 61.338 61.338 61.266 0.072 RESID 68 (F): CB 39.969 39.969 38.851 1.118 RESID 68 (F): H 8.928 8.928 7.410 1.518 RESID 69 (L): N 119.284 119.284 119.494 -0.210 RESID 69 (L): HA 3.335 3.335 3.495 -0.160 RESID 69 (L): C 178.987 178.987 178.212 0.775 RESID 69 (L): CA 57.862 57.862 58.745 -0.883 RESID 69 (L): CB 40.832 40.832 41.501 -0.669 RESID 69 (L): H 8.374 8.374 7.583 0.791 RESID 70 (T): N 116.017 116.017 115.451 0.566 RESID 70 (T): HA 4.338 4.338 3.646 0.692 RESID 70 (T): C 176.169 176.169 176.448 -0.279 RESID 70 (T): CA 66.700 66.700 67.139 -0.439 RESID 70 (T): CB 68.379 68.379 68.568 -0.189 RESID 70 (T): H 7.493 7.493 8.071 -0.578 RESID 71 (M): N 121.915 121.915 121.976 -0.061 RESID 71 (M): HA 3.718 3.718 3.908 -0.190 RESID 71 (M): C 178.190 178.190 177.324 0.866 RESID 71 (M): CA 59.335 59.335 58.383 0.952 RESID 71 (M): CB 33.894 33.894 32.181 1.714 RESID 71 (M): H 7.924 7.924 7.877 0.047 RESID 72 (M): N 116.973 116.973 117.585 -0.612 RESID 72 (M): HA 3.968 3.968 3.961 0.007 RESID 72 (M): C 178.211 178.211 178.465 -0.254 RESID 72 (M): CA 56.059 56.059 58.625 -2.566 RESID 72 (M): CB 31.639 31.639 32.488 -0.849 RESID 72 (M): H 8.276 8.276 7.705 0.571 RESID 73 (A): N 122.499 122.499 121.842 0.657 RESID 73 (A): HA 3.950 3.950 3.676 0.274 RESID 73 (A): C 180.231 180.231 179.431 0.800 RESID 73 (A): CA 54.953 54.953 54.856 0.097 RESID 73 (A): CB 18.032 18.032 17.459 0.573 RESID 73 (A): H 8.240 8.240 8.138 0.102 RESID 74 (R): N 116.098 116.098 118.820 -2.722 RESID 74 (R): HA 3.992 3.992 3.950 0.042 RESID 74 (R): C 178.567 178.567 178.334 0.233 RESID 74 (R): CA 58.825 58.825 58.977 -0.152 RESID 74 (R): CB 30.075 30.075 30.007 0.068 RESID 74 (R): H 7.420 7.420 8.182 -0.762 RESID 75 (K): N 119.046 119.046 120.348 -1.302 RESID 75 (K): HA 4.043 4.043 4.022 0.021 RESID 75 (K): C 179.045 179.045 178.705 0.340 RESID 75 (K): CA 57.889 57.889 59.008 -1.119 RESID 75 (K): CB 31.766 31.766 32.123 -0.357 RESID 75 (K): H 7.862 7.862 7.992 -0.130 RESID 76 (M): N 116.772 116.772 119.629 -2.857 RESID 76 (M): H 8.099 8.099 8.179 -0.080 RESID 78 (D): HA 4.634 4.634 4.726 -0.092 RESID 78 (D): C 176.395 176.395 176.425 -0.030 RESID 78 (D): CA 54.644 54.644 53.847 0.797 RESID 78 (D): CB 41.474 41.474 42.493 -1.020 RESID 79 (T): N 113.904 113.904 118.548 -4.644 RESID 79 (T): HA 4.215 4.215 4.270 -0.055 RESID 79 (T): C 174.204 174.204 175.066 -0.862 RESID 79 (T): CA 62.264 62.264 63.877 -1.613 RESID 79 (T): CB 69.884 69.884 69.288 0.596 RESID 79 (T): H 8.039 8.039 8.453 -0.414 RESID 80 (D): N 123.572 123.572 123.753 -0.181 RESID 80 (D): HA 4.720 4.720 4.572 0.148 RESID 80 (D): C 176.221 176.221 176.159 0.062 RESID 80 (D): CA 54.315 54.315 55.450 -1.135 RESID 80 (D): CB 41.427 41.427 40.791 0.636 RESID 80 (D): H 8.441 8.441 7.969 0.472 RESID 81 (S): N 117.879 117.879 119.129 -1.250 RESID 81 (S): HA 3.925 3.925 4.510 -0.585 RESID 81 (S): C 175.264 175.264 175.282 -0.018 RESID 81 (S): CA 58.860 58.860 59.041 -0.181 RESID 81 (S): CB 63.790 63.790 63.906 -0.116 RESID 81 (S): H 8.503 8.503 8.552 -0.049 RESID 82 (E): N 123.206 123.206 122.105 1.101 RESID 82 (E): HA 4.058 4.058 4.078 -0.020 RESID 82 (E): C 178.378 178.378 178.024 0.354 RESID 82 (E): CA 59.586 59.586 59.933 -0.347 RESID 82 (E): CB 29.603 29.603 29.477 0.126 RESID 82 (E): H 8.563 8.563 8.543 0.020 RESID 83 (E): N 119.262 119.262 118.223 1.039 RESID 83 (E): HA 3.957 3.957 4.036 -0.079 RESID 83 (E): C 178.606 178.606 179.049 -0.443 RESID 83 (E): CA 59.669 59.669 59.551 0.118 RESID 83 (E): CB 29.355 29.355 29.060 0.295 RESID 83 (E): H 7.728 7.728 8.579 -0.851 RESID 84 (E): N 118.432 118.432 118.938 -0.506 RESID 84 (E): HA 4.107 4.107 4.059 0.048 RESID 84 (E): C 179.436 179.436 179.069 0.367 RESID 84 (E): CA 59.503 59.503 59.206 0.297 RESID 84 (E): CB 29.107 29.107 28.866 0.241 RESID 84 (E): H 8.346 8.346 8.421 -0.075 RESID 85 (I): N 120.925 120.925 121.183 -0.258 RESID 85 (I): HA 3.748 3.748 3.876 -0.128 RESID 85 (I): C 177.661 177.661 178.420 -0.759 RESID 85 (I): CA 65.490 65.490 64.094 1.396 RESID 85 (I): CB 37.431 37.431 37.014 0.417 RESID 85 (I): H 7.821 7.821 8.220 -0.399 RESID 86 (R): N 121.916 121.916 118.742 3.174 RESID 86 (R): HA 4.136 4.136 4.050 0.086 RESID 86 (R): C 179.208 179.208 178.834 0.374 RESID 86 (R): CA 60.371 60.371 59.719 0.652 RESID 86 (R): CB 30.098 30.098 29.832 0.266 RESID 86 (R): H 8.432 8.432 8.302 0.130 RESID 87 (E): N 118.261 118.261 118.945 -0.684 RESID 87 (E): HA 4.112 4.112 3.997 0.115 RESID 87 (E): C 178.516 178.516 178.287 0.229 RESID 87 (E): CA 59.025 59.025 59.489 -0.464 RESID 87 (E): CB 29.170 29.170 29.473 -0.302 RESID 87 (E): H 8.225 8.225 8.384 -0.159 RESID 88 (A): N 121.009 121.009 122.486 -1.477 RESID 88 (A): HA 3.827 3.827 3.535 0.292 RESID 88 (A): C 177.947 177.947 178.570 -0.623 RESID 88 (A): CA 54.861 54.861 54.892 -0.031 RESID 88 (A): CB 17.955 17.955 18.131 -0.176 RESID 88 (A): H 7.789 7.789 7.776 0.013 RESID 89 (F): N 117.164 117.164 118.496 -1.332 RESID 89 (F): C 176.134 176.134 177.402 -1.268 RESID 89 (F): CA 62.650 62.650 60.681 1.969 RESID 89 (F): CB 38.893 38.893 39.026 -0.133 RESID 89 (F): H 8.337 8.337 7.579 0.758 RESID 90 (R): N 114.900 114.900 117.500 -2.600 RESID 90 (R): HA 3.914 3.914 4.137 -0.223 RESID 90 (R): C 178.296 178.296 177.639 0.657 RESID 90 (R): CA 59.079 59.079 57.748 1.331 RESID 90 (R): CB 30.093 30.093 30.242 -0.149 RESID 90 (R): H 7.681 7.681 7.890 -0.209 RESID 91 (V): N 116.927 116.927 115.428 1.499 RESID 91 (V): HA 3.607 3.607 3.944 -0.337 RESID 91 (V): C 177.964 177.964 177.157 0.807 RESID 91 (V): CA 64.960 64.960 63.708 1.252 RESID 91 (V): CB 31.619 31.619 31.174 0.445 RESID 91 (V): H 7.405 7.405 7.636 -0.231 RESID 92 (F): N 119.026 119.026 116.774 2.252 RESID 92 (F): HA 4.362 4.362 4.354 0.008 RESID 92 (F): C 177.639 177.639 175.660 1.979 RESID 92 (F): CA 57.721 57.721 58.122 -0.401 RESID 92 (F): CB 38.427 38.427 38.896 -0.469 RESID 92 (F): H 7.886 7.886 7.507 0.379 RESID 93 (D): N 118.238 118.238 118.857 -0.619 RESID 93 (D): HA 4.462 4.462 4.870 -0.408 RESID 93 (D): C 176.979 176.979 176.620 0.359 RESID 93 (D): CA 52.148 52.148 52.477 -0.329 RESID 93 (D): CB 38.149 38.149 40.087 -1.938 RESID 93 (D): H 8.009 8.009 7.319 0.690 RESID 94 (K): N 125.792 125.792 125.311 0.481 RESID 94 (K): C 178.213 178.213 177.953 0.260 RESID 94 (K): CA 59.318 59.318 59.033 0.285 RESID 94 (K): CB 31.028 31.028 32.467 -1.438 RESID 94 (K): H 7.428 7.428 8.232 -0.804 RESID 95 (D): N 113.833 113.833 115.833 -2.000 RESID 95 (D): C 177.718 177.718 177.509 0.209 RESID 95 (D): CA 52.945 52.945 54.025 -1.080 RESID 95 (D): CB 39.743 39.743 40.411 -0.668 RESID 95 (D): H 8.159 8.159 8.012 0.147 RESID 96 (G): N 109.414 109.414 108.196 1.218 RESID 96 (G): C 175.093 175.093 175.131 -0.038 RESID 96 (G): CA 47.254 47.254 45.861 1.393 RESID 96 (G): H 7.848 7.848 8.107 -0.259 RESID 97 (N): N 119.590 119.590 118.584 1.006 RESID 97 (N): HA 4.612 4.612 4.516 0.096 RESID 97 (N): C 175.937 175.937 176.575 -0.638 RESID 97 (N): CA 52.888 52.888 53.831 -0.943 RESID 97 (N): CB 38.320 38.320 39.771 -1.451 RESID 97 (N): H 8.338 8.338 8.284 0.054 RESID 98 (G): N 112.940 112.940 108.152 4.788 RESID 98 (G): C 172.429 172.429 172.496 -0.067 RESID 98 (G): CA 45.092 45.092 45.047 0.045 RESID 98 (G): H 10.695 10.695 9.199 1.496 RESID 99 (Y): N 115.544 115.544 118.233 -2.689 RESID 99 (Y): HA 5.087 5.087 5.515 -0.428 RESID 99 (Y): C 174.859 174.859 174.828 0.031 RESID 99 (Y): CA 56.018 56.018 57.143 -1.125 RESID 99 (Y): CB 43.353 43.353 41.999 1.354 RESID 99 (Y): H 7.597 7.597 7.935 -0.338 RESID 100 (I): N 127.078 127.078 125.064 2.014 RESID 100 (I): HA 4.789 4.789 4.564 0.225 RESID 100 (I): C 175.387 175.387 175.870 -0.483 RESID 100 (I): CA 61.006 61.006 61.118 -0.112 RESID 100 (I): CB 38.790 38.790 39.407 -0.617 RESID 100 (I): H 10.267 10.267 9.351 0.916 RESID 101 (S): N 124.102 124.102 122.314 1.788 RESID 101 (S): HA 4.417 4.417 5.046 -0.629 RESID 101 (S): C 175.360 175.360 175.154 0.206 RESID 101 (S): CA 56.036 56.036 56.276 -0.240 RESID 101 (S): CB 66.896 66.896 65.611 1.285 RESID 101 (S): H 8.985 8.985 9.449 -0.464 RESID 102 (A): N 122.780 122.780 126.825 -4.045 RESID 102 (A): HA 3.744 3.744 3.950 -0.206 RESID 102 (A): C 179.175 179.175 178.784 0.391 RESID 102 (A): CA 56.290 56.290 55.722 0.568 RESID 102 (A): CB 18.027 18.027 18.587 -0.560 RESID 102 (A): H 9.269 9.269 9.078 0.191 RESID 103 (A): N 118.513 118.513 121.046 -2.533 RESID 103 (A): HA 4.011 4.011 3.899 0.112 RESID 103 (A): C 181.521 181.521 179.273 2.248 RESID 103 (A): CA 55.354 55.354 55.316 0.037 RESID 103 (A): CB 18.291 18.291 18.201 0.090 RESID 103 (A): H 8.321 8.321 8.430 -0.109 RESID 104 (E): N 119.550 119.550 119.309 0.241 RESID 104 (E): HA 4.006 4.006 4.013 -0.007 RESID 104 (E): C 179.750 179.750 179.153 0.597 RESID 104 (E): CA 59.169 59.169 59.722 -0.554 RESID 104 (E): CB 29.215 29.215 29.284 -0.069 RESID 104 (E): H 7.867 7.867 8.334 -0.467 RESID 105 (L): N 122.688 122.688 119.943 2.745 RESID 105 (L): HA 3.918 3.918 3.829 0.089 RESID 105 (L): C 178.233 178.233 178.815 -0.582 RESID 105 (L): CA 57.734 57.734 58.001 -0.267 RESID 105 (L): CB 42.020 42.020 41.437 0.583 RESID 105 (L): H 8.746 8.746 7.747 0.999 RESID 106 (R): N 118.835 118.835 118.922 -0.087 RESID 106 (R): HA 3.650 3.650 3.806 -0.156 RESID 106 (R): C 178.742 178.742 178.997 -0.255 RESID 106 (R): CA 59.963 59.963 59.146 0.817 RESID 106 (R): CB 30.046 30.046 29.354 0.692 RESID 106 (R): H 8.684 8.684 8.142 0.542 RESID 107 (H): N 119.258 119.258 117.317 1.941 RESID 107 (H): HA 4.267 4.267 4.455 -0.188 RESID 107 (H): C 177.244 177.244 178.222 -0.978 RESID 107 (H): CA 60.152 60.152 58.790 1.362 RESID 107 (H): CB 30.575 30.575 29.362 1.213 RESID 107 (H): H 7.691 7.691 8.156 -0.465 RESID 108 (V): N 118.996 118.996 122.446 -3.450 RESID 108 (V): HA 3.438 3.438 3.784 -0.346 RESID 108 (V): C 177.998 177.998 178.347 -0.349 RESID 108 (V): CA 66.431 66.431 66.691 -0.260 RESID 108 (V): CB 31.424 31.424 32.033 -0.609 RESID 108 (V): H 7.599 7.599 8.164 -0.565 RESID 109 (M): N 114.880 114.880 116.684 -1.804 RESID 109 (M): C 179.119 179.119 177.808 1.311 RESID 109 (M): CA 56.979 56.979 58.141 -1.161 RESID 109 (M): CB 29.253 29.253 32.802 -3.549 RESID 109 (M): H 7.911 7.911 8.122 -0.211 RESID 110 (T): N 116.943 116.943 115.970 0.973 RESID 110 (T): HA 4.229 4.229 4.187 0.042 RESID 110 (T): C 178.506 178.506 177.241 1.265 RESID 110 (T): CA 66.573 66.573 66.060 0.513 RESID 110 (T): CB 68.575 68.575 68.664 -0.089 RESID 110 (T): H 8.353 8.353 8.240 0.113 RESID 111 (N): N 123.829 123.829 120.668 3.161 RESID 111 (N): HA 4.362 4.362 4.498 -0.136 RESID 111 (N): C 177.197 177.197 176.865 0.332 RESID 111 (N): CA 55.959 55.959 55.825 0.134 RESID 111 (N): CB 37.223 37.223 38.087 -0.864 RESID 111 (N): H 8.053 8.053 8.428 -0.375 RESID 112 (L): N 119.036 119.036 118.007 1.029 RESID 112 (L): HA 4.170 4.170 4.122 0.048 RESID 112 (L): C 176.377 176.377 177.819 -1.442 RESID 112 (L): CA 55.505 55.505 56.462 -0.957 RESID 112 (L): CB 42.360 42.360 42.525 -0.165 RESID 112 (L): H 7.794 7.794 7.713 0.081 RESID 113 (G): N 106.045 106.045 105.871 0.174 RESID 113 (G): C 174.248 174.248 174.024 0.224 RESID 113 (G): CA 45.307 45.307 44.692 0.615 RESID 113 (G): H 7.741 7.741 7.676 0.065 RESID 114 (E): N 120.556 120.556 122.768 -2.212 RESID 114 (E): HA 4.310 4.310 4.087 0.223 RESID 114 (E): C 174.993 174.993 175.867 -0.874 RESID 114 (E): CA 54.637 54.637 55.723 -1.086 RESID 114 (E): CB 31.217 31.217 29.405 1.812 RESID 114 (E): H 7.980 7.980 7.935 0.045 RESID 115 (K): N 124.986 124.986 127.600 -2.614 RESID 115 (K): HA 4.334 4.334 4.123 0.211 RESID 115 (K): C 175.285 175.285 175.815 -0.530 RESID 115 (K): CA 55.581 55.581 56.902 -1.321 RESID 115 (K): CB 31.973 31.973 32.431 -0.458 RESID 115 (K): H 8.613 8.613 7.957 0.656 RESID 116 (L): N 125.243 125.243 124.614 0.629 RESID 116 (L): HA 4.688 4.688 4.964 -0.276 RESID 116 (L): C 178.365 178.365 175.850 2.515 RESID 116 (L): CA 54.348 54.348 52.875 1.473 RESID 116 (L): CB 44.289 44.289 43.224 1.065 RESID 116 (L): H 8.066 8.066 7.936 0.130 RESID 117 (T): N 114.324 114.324 114.055 0.269 RESID 117 (T): HA 4.713 4.713 4.506 0.207 RESID 117 (T): C 175.539 175.539 174.823 0.716 RESID 117 (T): CA 60.756 60.756 60.477 0.279 RESID 117 (T): CB 71.144 71.144 71.290 -0.146 RESID 117 (T): H 9.228 9.228 8.072 1.156 RESID 118 (D): N 121.016 121.016 122.854 -1.838 RESID 118 (D): HA 4.155 4.155 4.283 -0.128 RESID 118 (D): H 8.919 8.919 8.749 0.170 RESID 119 (E): N 121.016 121.016 118.421 2.595 RESID 119 (E): C 179.204 179.204 179.072 0.132 RESID 119 (E): CA 58.070 58.070 59.229 -1.159 RESID 119 (E): CB 29.044 29.044 29.089 -0.045 RESID 119 (E): H 8.919 8.919 8.881 0.038 RESID 120 (E): N 120.566 120.566 120.410 0.156 RESID 120 (E): HA 4.001 4.001 3.995 0.006 RESID 120 (E): C 180.329 180.329 178.873 1.456 RESID 120 (E): CA 59.091 59.091 59.167 -0.076 RESID 120 (E): CB 30.638 30.638 29.534 1.104 RESID 120 (E): H 7.732 7.732 7.763 -0.031 RESID 121 (V): N 121.875 121.875 119.411 2.464 RESID 121 (V): HA 3.465 3.465 3.522 -0.057 RESID 121 (V): C 177.477 177.477 178.113 -0.636 RESID 121 (V): CA 67.171 67.171 66.252 0.919 RESID 121 (V): CB 31.434 31.434 31.658 -0.224 RESID 121 (V): H 8.104 8.104 7.441 0.663 RESID 122 (D): N 120.566 120.566 118.382 2.184 RESID 122 (D): HA 4.335 4.335 4.313 0.022 RESID 122 (D): C 179.298 179.298 178.637 0.661 RESID 122 (D): CA 57.839 57.839 57.535 0.304 RESID 122 (D): CB 40.312 40.312 40.900 -0.588 RESID 122 (D): H 8.089 8.089 8.190 -0.101 RESID 123 (E): N 119.821 119.821 119.865 -0.044 RESID 123 (E): HA 4.049 4.049 4.045 0.004 RESID 123 (E): C 178.749 178.749 178.980 -0.231 RESID 123 (E): CA 59.318 59.318 59.273 0.045 RESID 123 (E): CB 29.386 29.386 29.695 -0.309 RESID 123 (E): H 8.105 8.105 7.813 0.292 RESID 124 (M): N 119.288 119.288 117.575 1.713 RESID 124 (M): C 180.865 180.865 179.031 1.834 RESID 124 (M): CA 60.684 60.684 59.133 1.551 RESID 124 (M): CB 33.141 33.141 31.973 1.168 RESID 124 (M): H 7.726 7.726 8.153 -0.427 RESID 125 (I): HA 3.729 3.729 4.058 -0.329 RESID 125 (I): C 177.341 177.341 178.146 -0.805 RESID 125 (I): CA 63.801 63.801 63.260 0.541 RESID 125 (I): CB 35.565 35.565 36.646 -1.081 RESID 126 (R): N 118.555 118.555 120.608 -2.053 RESID 126 (R): C 179.164 179.164 177.919 1.245 RESID 126 (R): CA 59.924 59.924 59.258 0.666 RESID 126 (R): CB 29.865 29.865 30.248 -0.383 RESID 126 (R): H 8.380 8.380 7.977 0.403 RESID 127 (E): HA 3.925 3.925 4.361 -0.436 RESID 127 (E): CA 59.057 59.057 57.693 1.364 RESID 127 (E): CB 30.828 30.828 30.128 0.700 RESID 128 (A): N 116.764 116.764 120.710 -3.946 RESID 128 (A): HA 4.417 4.417 4.234 0.183 RESID 128 (A): C 177.885 177.885 177.212 0.673 RESID 128 (A): CA 51.955 51.955 52.999 -1.044 RESID 128 (A): CB 22.567 22.567 19.996 2.571 RESID 128 (A): H 7.152 7.152 7.922 -0.770 RESID 129 (D): N 117.762 117.762 118.937 -1.175 RESID 129 (D): HA 4.477 4.477 5.112 -0.635 RESID 129 (D): C 175.935 175.935 176.611 -0.676 RESID 129 (D): CA 54.515 54.515 52.624 1.891 RESID 129 (D): CB 40.745 40.745 40.385 0.360 RESID 129 (D): H 8.007 8.007 7.955 0.052 RESID 130 (I): N 128.249 128.249 125.063 3.186 RESID 130 (I): HA 3.864 3.864 3.841 0.023 RESID 130 (I): C 177.764 177.764 177.348 0.416 RESID 130 (I): CA 63.548 63.548 63.960 -0.412 RESID 130 (I): CB 38.648 38.648 38.276 0.372 RESID 130 (I): H 8.412 8.412 8.094 0.318 RESID 131 (D): N 116.430 116.430 117.085 -0.655 RESID 131 (D): HA 4.534 4.534 4.654 -0.120 RESID 131 (D): C 178.313 178.313 176.687 1.626 RESID 131 (D): CA 53.884 53.884 54.506 -0.622 RESID 131 (D): CB 39.962 39.962 40.760 -0.798 RESID 131 (D): H 8.254 8.254 8.071 0.183 RESID 132 (G): N 108.460 108.460 108.555 -0.095 RESID 132 (G): C 175.211 175.211 174.831 0.380 RESID 132 (G): CA 47.603 47.603 46.127 1.476 RESID 132 (G): H 7.547 7.547 7.969 -0.422 RESID 133 (D): N 120.909 120.909 118.923 1.986 RESID 133 (D): HA 4.463 4.463 4.562 -0.099 RESID 133 (D): C 177.691 177.691 177.082 0.609 RESID 133 (D): CA 53.814 53.814 52.435 1.379 RESID 133 (D): CB 40.298 40.298 39.929 0.369 RESID 133 (D): H 8.339 8.339 8.566 -0.227 RESID 134 (G): N 112.704 112.704 107.563 5.141 RESID 134 (G): C 172.722 172.722 173.619 -0.897 RESID 134 (G): CA 46.037 46.037 45.619 0.418 RESID 134 (G): H 10.396 10.396 7.991 2.405 RESID 135 (Q): N 114.799 114.799 117.827 -3.028 RESID 135 (Q): HA 4.864 4.864 5.169 -0.305 RESID 135 (Q): C 174.760 174.760 174.810 -0.050 RESID 135 (Q): CA 53.321 53.321 54.798 -1.478 RESID 135 (Q): CB 32.065 32.065 33.608 -1.543 RESID 135 (Q): H 7.975 7.975 8.716 -0.741 RESID 136 (V): N 125.364 125.364 124.148 1.216 RESID 136 (V): HA 5.208 5.208 4.777 0.431 RESID 136 (V): C 175.831 175.831 175.583 0.248 RESID 136 (V): CA 61.817 61.817 60.878 0.939 RESID 136 (V): CB 33.674 33.674 33.314 0.360 RESID 136 (V): H 9.169 9.169 9.163 0.006 RESID 137 (N): N 129.155 129.155 123.549 5.606 RESID 137 (N): C 174.737 174.737 175.483 -0.746 RESID 137 (N): CA 51.351 51.351 50.917 0.434 RESID 137 (N): CB 38.323 38.323 41.627 -3.304 RESID 137 (N): H 9.652 9.652 8.761 0.891 RESID 138 (Y): N 118.504 118.504 122.132 -3.628 RESID 138 (Y): HA 3.279 3.279 3.509 -0.230 RESID 138 (Y): C 176.174 176.174 177.333 -1.159 RESID 138 (Y): CA 62.574 62.574 62.063 0.511 RESID 138 (Y): CB 37.730 37.730 38.288 -0.558 RESID 138 (Y): H 8.460 8.460 8.636 -0.176 RESID 139 (E): N 118.644 118.644 117.315 1.329 RESID 139 (E): HA 3.548 3.548 3.876 -0.328 RESID 139 (E): C 180.265 180.265 178.515 1.750 RESID 139 (E): CA 60.486 60.486 59.917 0.569 RESID 139 (E): CB 28.991 28.991 28.895 0.096 RESID 139 (E): H 8.136 8.136 8.148 -0.012 RESID 140 (E): N 120.030 120.030 116.864 3.166 RESID 140 (E): HA 3.888 3.888 4.025 -0.137 RESID 140 (E): C 179.627 179.627 178.213 1.414 RESID 140 (E): CA 58.677 58.677 58.342 0.335 RESID 140 (E): CB 29.727 29.727 28.953 0.774 RESID 140 (E): H 8.798 8.798 8.412 0.386 RESID 141 (F): N 123.154 123.154 122.588 0.566 RESID 141 (F): HA 3.697 3.697 3.844 -0.147 RESID 141 (F): C 176.952 176.952 177.915 -0.963 RESID 141 (F): CA 62.052 62.052 60.767 1.285 RESID 141 (F): CB 40.131 40.131 39.306 0.825 RESID 141 (F): H 8.633 8.633 8.147 0.486 RESID 142 (V): N 120.046 120.046 116.257 3.789 RESID 142 (V): HA 2.956 2.956 3.560 -0.604 RESID 142 (V): C 179.627 179.627 177.588 2.039 RESID 142 (V): CA 67.243 67.243 65.035 2.208 RESID 142 (V): CB 31.140 31.140 30.351 0.789 RESID 142 (V): H 8.894 8.894 8.063 0.831 RESID 143 (Q): N 118.996 118.996 119.979 -0.983 RESID 143 (Q): HA 3.776 3.776 4.009 -0.233 RESID 143 (Q): C 178.443 178.443 178.010 0.433 RESID 143 (Q): CA 59.129 59.129 58.330 0.799 RESID 143 (Q): CB 27.743 27.743 28.097 -0.354 RESID 143 (Q): H 7.627 7.627 7.412 0.215 RESID 144 (M): N 116.361 116.361 118.319 -1.958 RESID 144 (M): HA 4.169 4.169 4.025 0.144 RESID 144 (M): C 178.418 178.418 176.998 1.420 RESID 144 (M): CA 56.137 56.137 57.926 -1.789 RESID 144 (M): CB 31.095 31.095 32.365 -1.270 RESID 144 (M): H 7.179 7.179 7.325 -0.146 RESID 145 (M): N 115.373 115.373 116.459 -1.086 RESID 145 (M): HA 4.334 4.334 4.507 -0.173 RESID 145 (M): C 177.217 177.217 176.344 0.873 RESID 145 (M): CA 55.296 55.296 55.690 -0.394 RESID 145 (M): CB 34.458 34.458 33.404 1.054 RESID 145 (M): H 7.776 7.776 7.497 0.279 RESID 146 (T): N 107.988 107.988 112.124 -4.136 RESID 146 (T): HA 4.239 4.239 4.418 -0.179 RESID 146 (T): C 175.378 175.378 174.945 0.433 RESID 146 (T): CA 61.625 61.625 61.729 -0.104 RESID 146 (T): CB 70.817 70.817 68.698 2.119 RESID 146 (T): H 7.736 7.736 7.822 -0.086 RESID 147 (G): N 110.157 110.157 109.945 0.212 RESID 147 (G): C 174.046 174.046 173.953 0.093 RESID 147 (G): CA 45.544 45.544 44.753 0.791 RESID 147 (G): H 7.793 7.793 7.997 -0.204 RESID 150 (T): HA 4.239 4.239 4.343 -0.104 RESID 150 (T): C 174.397 174.397 174.225 0.172 RESID 150 (T): CA 61.260 61.260 62.234 -0.974 RESID 150 (T): CB 70.358 70.358 69.338 1.020 RESID 151 (A): N 126.304 126.304 122.785 3.519 RESID 151 (A): HA 4.288 4.288 4.700 -0.412 RESID 151 (A): C 177.678 177.678 177.704 -0.026 RESID 151 (A): CA 52.148 52.148 51.228 0.920 RESID 151 (A): CB 19.419 19.419 20.125 -0.706 RESID 151 (A): H 8.618 8.618 7.210 1.408 RESID 152 (A): N 123.861 123.861 121.603 2.258 RESID 152 (A): HA 4.118 4.118 4.311 -0.193 RESID 152 (A): C 178.823 178.823 178.253 0.570 RESID 152 (A): CA 53.494 53.494 51.545 1.948 RESID 152 (A): CB 18.757 18.757 18.103 0.654 RESID 152 (A): H 8.354 8.354 8.698 -0.344 RESID 153 (G): N 109.984 109.984 107.515 2.469 RESID 153 (G): C 174.389 174.389 175.750 -1.361 RESID 153 (G): CA 45.131 45.131 47.057 -1.926 RESID 153 (G): H 9.028 9.028 8.133 0.895 RESID 154 (S): N 113.934 113.934 117.751 -3.817 RESID 154 (S): HA 4.255 4.255 3.987 0.268 RESID 154 (S): C 177.929 177.929 176.360 1.569 RESID 154 (S): CA 59.379 59.379 61.978 -2.599 RESID 154 (S): CB 64.090 64.090 62.766 1.324 RESID 154 (S): H 7.962 7.962 8.265 -0.303 RESID 155 (G): N 115.337 115.337 108.907 6.430 RESID 155 (G): C 175.891 175.891 175.608 0.283 RESID 155 (G): CA 47.646 47.646 46.836 0.810 RESID 155 (G): H 9.451 9.451 7.722 1.729 RESID 156 (W): N 119.600 119.600 121.853 -2.253 RESID 156 (W): HA 4.271 4.271 4.253 0.018 RESID 156 (W): C 178.947 178.947 178.854 0.093 RESID 156 (W): CA 60.164 60.164 60.157 0.007 RESID 156 (W): CB 29.603 29.603 29.115 0.488 RESID 156 (W): H 8.542 8.542 7.294 1.248 RESID 157 (R): N 118.583 118.583 119.765 -1.182 RESID 157 (R): HA 3.982 3.982 4.026 -0.044 RESID 157 (R): C 177.894 177.894 177.935 -0.041 RESID 157 (R): CA 59.338 59.338 59.915 -0.577 RESID 157 (R): CB 30.057 30.057 30.075 -0.018 RESID 157 (R): H 7.747 7.747 8.523 -0.776 RESID 158 (K): N 117.033 117.033 120.975 -3.942 RESID 158 (K): HA 3.943 3.943 4.210 -0.267 RESID 158 (K): C 176.973 176.973 179.050 -2.077 RESID 158 (K): CA 60.374 60.374 59.791 0.583 RESID 158 (K): CB 32.291 32.291 32.195 0.096 RESID 158 (K): H 7.529 7.529 8.003 -0.474 RESID 159 (I): N 116.553 116.553 119.491 -2.938 RESID 159 (I): HA 3.544 3.544 3.791 -0.247 RESID 159 (I): C 176.894 176.894 177.244 -0.350 RESID 159 (I): CA 65.516 65.516 65.007 0.509 RESID 159 (I): CB 37.804 37.804 37.991 -0.187 RESID 159 (I): H 7.348 7.348 8.172 -0.824 RESID 160 (K): N 119.278 119.278 120.593 -1.315 RESID 160 (K): HA 4.039 4.039 4.341 -0.302 RESID 160 (K): C 178.566 178.566 179.240 -0.674 RESID 160 (K): CA 60.374 60.374 59.093 1.281 RESID 160 (K): CB 32.818 32.818 32.045 0.773 RESID 160 (K): H 8.225 8.225 8.060 0.165 RESID 161 (L): N 117.056 117.056 119.951 -2.895 RESID 161 (L): HA 4.060 4.060 4.139 -0.079 RESID 161 (L): C 178.977 178.977 179.059 -0.082 RESID 161 (L): CA 58.024 58.024 58.731 -0.707 RESID 161 (L): CB 41.982 41.982 41.805 0.177 RESID 161 (L): H 8.057 8.057 8.540 -0.483 RESID 162 (A): N 121.814 121.814 121.922 -0.108 RESID 162 (A): HA 4.092 4.092 4.191 -0.099 RESID 162 (A): C 178.374 178.374 179.726 -1.352 RESID 162 (A): CA 55.790 55.790 55.348 0.442 RESID 162 (A): CB 18.325 18.325 18.632 -0.307 RESID 162 (A): H 8.170 8.170 8.333 -0.163 RESID 163 (V): N 115.449 115.449 116.106 -0.657 RESID 163 (V): HA 3.618 3.618 3.964 -0.346 RESID 163 (V): C 178.362 178.362 177.864 0.498 RESID 163 (V): CA 66.272 66.272 64.802 1.470 RESID 163 (V): CB 32.037 32.037 30.632 1.405 RESID 163 (V): H 8.499 8.499 8.267 0.232 RESID 164 (R): N 115.775 115.775 120.729 -4.954 RESID 164 (R): HA 4.197 4.197 4.309 -0.112 RESID 164 (R): C 178.938 178.938 178.014 0.924 RESID 164 (R): CA 57.683 57.683 57.962 -0.279 RESID 164 (R): CB 29.834 29.834 30.235 -0.401 RESID 164 (R): H 8.165 8.165 8.275 -0.110 RESID 165 (G): N 105.570 105.570 106.030 -0.460 RESID 165 (G): C 173.134 173.134 175.375 -2.241 RESID 165 (G): CA 46.742 46.742 45.726 1.016 RESID 165 (G): H 8.455 8.455 8.048 0.407 RESID 166 (A): N 120.648 120.648 123.493 -2.845 RESID 166 (A): HA 4.342 4.342 4.468 -0.126 RESID 166 (A): C 176.155 176.155 177.966 -1.811 RESID 166 (A): CA 51.773 51.773 54.120 -2.347 RESID 166 (A): CB 19.478 19.478 18.984 0.494 RESID 166 (A): H 7.826 7.826 8.092 -0.266 RESID 167 (Q): N 117.315 117.315 117.651 -0.336 RESID 167 (Q): HA 4.277 4.277 4.413 -0.136 RESID 167 (Q): C 175.571 175.571 176.144 -0.573 RESID 167 (Q): CA 55.927 55.927 54.739 1.188 RESID 167 (Q): CB 30.185 30.185 30.508 -0.323 RESID 167 (Q): H 7.498 7.498 7.760 -0.262 RESID 168 (A): N 126.706 126.706 127.541 -0.835 RESID 168 (A): HA 4.279 4.279 4.355 -0.076 RESID 168 (A): C 177.227 177.227 177.477 -0.250 RESID 168 (A): CA 52.066 52.066 53.242 -1.176 RESID 168 (A): CB 19.706 19.706 19.282 0.424 RESID 168 (A): H 8.534 8.534 8.536 -0.002 N HA C CA CB H RESID 10 (A): -1.417 0.057 1.286 0.362 0.039 -0.281 RESID 11 (E): 0.308 0.107 0.571 0.556 0.532 0.169 RESID 12 (F): 0.623 0.454 0.518 0.484 0.224 1.081 RESID 13 (K): 3.663 -0.138 0.005 0.222 -0.393 0.547 RESID 14 (E): 1.479 -0.142 0.954 0.465 -0.198 -0.295 RESID 15 (A): -0.447 -0.125 -1.545 -0.222 -0.310 -0.131 RESID 16 (F): 1.323 -0.234 0.417 1.901 -0.646 0.273 RESID 17 (S): -3.599 0.137 -1.514 -0.046 -0.060 -0.482 RESID 18 (L): 3.542 -0.195 -0.573 0.058 -0.235 -0.473 RESID 19 (F): -3.150 ----- 1.274 -0.891 1.210 0.155 RESID 22 (D): ----- -0.041 ----- -1.599 -0.781 ----- RESID 23 (G): -0.970 ----- 0.384 1.244 ----- -0.048 RESID 24 (D): 0.626 -0.103 -0.386 0.355 -1.205 -0.038 RESID 25 (G): 4.094 ----- 0.212 0.302 ----- 2.194 RESID 26 (T): 0.299 0.226 0.144 -1.605 1.296 -0.127 RESID 27 (I): 3.263 0.240 1.249 0.363 -1.945 1.306 RESID 28 (T): -3.355 0.004 0.517 -0.043 1.695 -0.247 RESID 29 (T): -5.542 0.210 1.042 -0.198 -0.772 0.257 RESID 30 (K): 0.661 0.085 0.774 -0.085 0.511 -0.304 RESID 31 (E): 2.144 -0.094 0.333 -0.027 0.422 0.172 RESID 32 (L): 3.106 -0.014 -0.234 -0.043 1.872 0.855 RESID 33 (G): -3.006 ----- -0.778 0.566 ----- 0.025 RESID 34 (T): -1.599 -0.046 0.241 -0.191 0.224 0.013 RESID 35 (V): -0.173 -0.035 0.939 0.553 -0.083 -0.402 RESID 36 (M): 3.366 ----- 0.825 2.750 -0.318 0.260 RESID 37 (R): ----- ----- ----- 0.192 0.060 ----- RESID 38 (S): ----- -0.277 -0.520 1.332 -0.131 ----- RESID 39 (L): -1.130 -0.001 -0.457 0.439 0.277 0.021 RESID 40 (G): -1.929 ----- -0.396 0.771 ----- 0.052 RESID 41 (Q): -0.412 ----- 0.000 ----- -0.876 0.023 RESID 43 (P): ----- 0.146 1.621 -0.681 -0.163 ----- RESID 44 (T): -4.040 0.145 -0.582 1.609 0.671 0.973 RESID 45 (E): -0.872 -0.047 0.868 -0.075 -0.619 -0.185 RESID 46 (A): -1.489 -0.113 0.583 -0.267 0.021 0.200 RESID 47 (E): -3.144 -0.062 1.451 -0.463 0.772 -0.981 RESID 48 (L): 0.637 0.113 -0.808 -0.277 1.188 0.527 RESID 49 (Q): 0.773 -0.161 -0.193 -0.139 0.266 0.078 RESID 50 (D): -0.757 -0.031 0.165 0.862 -0.253 -0.066 RESID 51 (M): -0.245 -0.013 0.589 0.625 0.835 -0.137 RESID 52 (I): 0.077 -0.115 -0.788 0.315 0.651 -0.601 RESID 53 (N): 0.625 -0.019 0.945 0.491 -0.458 0.472 RESID 54 (E): -1.943 -0.277 -0.007 1.360 0.152 -0.518 RESID 55 (V): -5.008 0.242 0.906 -0.863 0.219 -0.448 RESID 56 (D): 1.349 -0.527 0.183 0.841 -1.934 0.230 RESID 57 (A): -24.967 -0.078 0.723 0.776 0.179 -0.006 RESID 58 (D): -5.126 0.001 0.826 -1.447 -1.572 0.262 RESID 59 (G): 0.296 ----- 0.038 1.625 ----- -0.824 RESID 60 (N): ----- -0.052 ----- ----- ----- ----- RESID 61 (G): 2.859 ----- 0.322 0.591 ----- 2.185 RESID 62 (T): -2.643 0.035 -0.114 -0.566 0.103 0.368 RESID 63 (I): -1.578 0.456 0.032 -0.508 -0.296 0.045 RESID 64 (D): 1.206 0.460 -0.898 -0.958 -0.955 -0.236 RESID 65 (F): -2.357 -0.451 -0.867 2.350 -0.822 0.023 RESID 66 (P): ----- 0.471 1.557 1.711 -0.050 ----- RESID 67 (E): -0.689 ----- 0.239 -0.819 0.585 -0.386 RESID 68 (F): 3.198 -0.019 0.108 0.072 1.118 1.518 RESID 69 (L): -0.210 -0.160 0.775 -0.883 -0.669 0.791 RESID 70 (T): 0.566 0.692 -0.279 -0.439 -0.189 -0.578 RESID 71 (M): -0.061 -0.190 0.866 0.952 1.714 0.047 RESID 72 (M): -0.612 0.007 -0.254 -2.566 -0.849 0.571 RESID 73 (A): 0.657 0.274 0.800 0.097 0.573 0.102 RESID 74 (R): -2.722 0.042 0.233 -0.152 0.068 -0.762 RESID 75 (K): -1.302 0.021 0.340 -1.119 -0.357 -0.130 RESID 76 (M): -2.857 ----- ----- ----- ----- -0.080 RESID 78 (D): ----- -0.092 -0.030 0.797 -1.020 ----- RESID 79 (T): -4.644 -0.055 -0.862 -1.613 0.596 -0.414 RESID 80 (D): -0.181 0.148 0.062 -1.135 0.636 0.472 RESID 81 (S): -1.250 -0.585 -0.018 -0.181 -0.116 -0.049 RESID 82 (E): 1.101 -0.020 0.354 -0.347 0.126 0.020 RESID 83 (E): 1.039 -0.079 -0.443 0.118 0.295 -0.851 RESID 84 (E): -0.506 0.048 0.367 0.297 0.241 -0.075 RESID 85 (I): -0.258 -0.128 -0.759 1.396 0.417 -0.399 RESID 86 (R): 3.174 0.086 0.374 0.652 0.266 0.130 RESID 87 (E): -0.684 0.115 0.229 -0.464 -0.302 -0.159 RESID 88 (A): -1.477 0.292 -0.623 -0.031 -0.176 0.013 RESID 89 (F): -1.332 ----- -1.268 1.969 -0.133 0.758 RESID 90 (R): -2.600 -0.223 0.657 1.331 -0.149 -0.209 RESID 91 (V): 1.499 -0.337 0.807 1.252 0.445 -0.231 RESID 92 (F): 2.252 0.008 1.979 -0.401 -0.469 0.379 RESID 93 (D): -0.619 -0.408 0.359 -0.329 -1.938 0.690 RESID 94 (K): 0.481 ----- 0.260 0.285 -1.438 -0.804 RESID 95 (D): -2.000 ----- 0.209 -1.080 -0.668 0.147 RESID 96 (G): 1.218 ----- -0.038 1.393 ----- -0.259 RESID 97 (N): 1.006 0.096 -0.638 -0.943 -1.451 0.054 RESID 98 (G): 4.788 ----- -0.067 0.045 ----- 1.496 RESID 99 (Y): -2.689 -0.428 0.031 -1.125 1.354 -0.338 RESID 100 (I): 2.014 0.225 -0.483 -0.112 -0.617 0.916 RESID 101 (S): 1.788 -0.629 0.206 -0.240 1.285 -0.464 RESID 102 (A): -4.045 -0.206 0.391 0.568 -0.560 0.191 RESID 103 (A): -2.533 0.112 2.248 0.037 0.090 -0.109 RESID 104 (E): 0.241 -0.007 0.597 -0.554 -0.069 -0.467 RESID 105 (L): 2.745 0.089 -0.582 -0.267 0.583 0.999 RESID 106 (R): -0.087 -0.156 -0.255 0.817 0.692 0.542 RESID 107 (H): 1.941 -0.188 -0.978 1.362 1.213 -0.465 RESID 108 (V): -3.450 -0.346 -0.349 -0.260 -0.609 -0.565 RESID 109 (M): -1.804 ----- 1.311 -1.161 -3.549 -0.211 RESID 110 (T): 0.973 0.042 1.265 0.513 -0.089 0.113 RESID 111 (N): 3.161 -0.136 0.332 0.134 -0.864 -0.375 RESID 112 (L): 1.029 0.048 -1.442 -0.957 -0.165 0.081 RESID 113 (G): 0.174 ----- 0.224 0.615 ----- 0.065 RESID 114 (E): -2.212 0.223 -0.874 -1.086 1.812 0.045 RESID 115 (K): -2.614 0.211 -0.530 -1.321 -0.458 0.656 RESID 116 (L): 0.629 -0.276 2.515 1.473 1.065 0.130 RESID 117 (T): 0.269 0.207 0.716 0.279 -0.146 1.156 RESID 118 (D): -1.838 -0.128 ----- ----- ----- 0.170 RESID 119 (E): 2.595 ----- 0.132 -1.159 -0.045 0.038 RESID 120 (E): 0.156 0.006 1.456 -0.076 1.104 -0.031 RESID 121 (V): 2.464 -0.057 -0.636 0.919 -0.224 0.663 RESID 122 (D): 2.184 0.022 0.661 0.304 -0.588 -0.101 RESID 123 (E): -0.044 0.004 -0.231 0.045 -0.309 0.292 RESID 124 (M): 1.713 ----- 1.834 1.551 1.168 -0.427 RESID 125 (I): ----- -0.329 -0.805 0.541 -1.081 ----- RESID 126 (R): -2.053 ----- 1.245 0.666 -0.383 0.403 RESID 127 (E): ----- -0.436 ----- 1.364 0.700 ----- RESID 128 (A): -3.946 0.183 0.673 -1.044 2.571 -0.770 RESID 129 (D): -1.175 -0.635 -0.676 1.891 0.360 0.052 RESID 130 (I): 3.186 0.023 0.416 -0.412 0.372 0.318 RESID 131 (D): -0.655 -0.120 1.626 -0.622 -0.798 0.183 RESID 132 (G): -0.095 ----- 0.380 1.476 ----- -0.422 RESID 133 (D): 1.986 -0.099 0.609 1.379 0.369 -0.227 RESID 134 (G): 5.141 ----- -0.897 0.418 ----- 2.405 RESID 135 (Q): -3.028 -0.305 -0.050 -1.478 -1.543 -0.741 RESID 136 (V): 1.216 0.431 0.248 0.939 0.360 0.006 RESID 137 (N): 5.606 ----- -0.746 0.434 -3.304 0.891 RESID 138 (Y): -3.628 -0.230 -1.159 0.511 -0.558 -0.176 RESID 139 (E): 1.329 -0.328 1.750 0.569 0.096 -0.012 RESID 140 (E): 3.166 -0.137 1.414 0.335 0.774 0.386 RESID 141 (F): 0.566 -0.147 -0.963 1.285 0.825 0.486 RESID 142 (V): 3.789 -0.604 2.039 2.208 0.789 0.831 RESID 143 (Q): -0.983 -0.233 0.433 0.799 -0.354 0.215 RESID 144 (M): -1.958 0.144 1.420 -1.789 -1.270 -0.146 RESID 145 (M): -1.086 -0.173 0.873 -0.394 1.054 0.279 RESID 146 (T): -4.136 -0.179 0.433 -0.104 2.119 -0.086 RESID 147 (G): 0.212 ----- 0.093 0.791 ----- -0.204 RESID 150 (T): ----- -0.104 0.172 -0.974 1.020 ----- RESID 151 (A): 3.519 -0.412 -0.026 0.920 -0.706 1.408 RESID 152 (A): 2.258 -0.193 0.570 1.948 0.654 -0.344 RESID 153 (G): 2.469 ----- -1.361 -1.926 ----- 0.895 RESID 154 (S): -3.817 0.268 1.569 -2.599 1.324 -0.303 RESID 155 (G): 6.430 ----- 0.283 0.810 ----- 1.729 RESID 156 (W): -2.253 0.018 0.093 0.007 0.488 1.248 RESID 157 (R): -1.182 -0.044 -0.041 -0.577 -0.018 -0.776 RESID 158 (K): -3.942 -0.267 -2.077 0.583 0.096 -0.474 RESID 159 (I): -2.938 -0.247 -0.350 0.509 -0.187 -0.824 RESID 160 (K): -1.315 -0.302 -0.674 1.281 0.773 0.165 RESID 161 (L): -2.895 -0.079 -0.082 -0.707 0.177 -0.483 RESID 162 (A): -0.108 -0.099 -1.352 0.442 -0.307 -0.163 RESID 163 (V): -0.657 -0.346 0.498 1.470 1.405 0.232 RESID 164 (R): -4.954 -0.112 0.924 -0.279 -0.401 -0.110 RESID 165 (G): -0.460 ----- -2.241 1.016 ----- 0.407 RESID 166 (A): -2.845 -0.126 -1.811 -2.347 0.494 -0.266 RESID 167 (Q): -0.336 -0.136 -0.573 1.188 -0.323 -0.262 RESID 168 (A): -0.835 -0.076 -0.250 -1.176 0.424 -0.002 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 144 Average Difference: 0.415 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 137 Average Difference: 0.019 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 148 Average Difference: -0.170 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 150 Average Difference: -0.169 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 136 Average Difference: -0.027 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 144 Average Difference: -0.105 +/- 0.611 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 120.980 -4.247 RESID 9 (I): HA 3.757 3.757 4.071 -0.314 RESID 9 (I): C 177.828 177.828 177.135 0.693 RESID 9 (I): CA 65.604 65.604 62.413 3.192 RESID 9 (I): CB 37.598 37.598 37.598 -0.000 RESID 9 (I): H 7.366 7.366 8.085 -0.719 RESID 10 (A): N 121.080 121.080 123.371 -2.291 RESID 10 (A): HA 4.075 4.075 4.057 0.018 RESID 10 (A): C 180.921 180.921 179.168 1.753 RESID 10 (A): CA 55.603 55.603 55.288 0.315 RESID 10 (A): CB 17.984 17.984 17.776 0.208 RESID 10 (A): H 8.039 8.039 8.268 -0.229 RESID 11 (E): N 119.580 119.580 118.750 0.830 RESID 11 (E): HA 4.089 4.089 3.982 0.107 RESID 11 (E): C 179.561 179.561 178.819 0.742 RESID 11 (E): CA 59.885 59.885 59.779 0.106 RESID 11 (E): CB 29.463 29.463 28.891 0.572 RESID 11 (E): H 7.741 7.741 8.478 -0.737 RESID 12 (F): N 118.509 118.509 117.738 0.771 RESID 12 (F): HA 4.826 4.826 4.301 0.525 RESID 12 (F): C 179.000 179.000 178.327 0.673 RESID 12 (F): CA 60.164 60.164 59.925 0.239 RESID 12 (F): CB 38.110 38.110 37.952 0.159 RESID 12 (F): H 8.470 8.470 7.413 1.057 RESID 13 (K): N 123.523 123.523 119.948 3.575 RESID 13 (K): HA 4.026 4.026 4.137 -0.111 RESID 13 (K): C 179.260 179.260 179.267 -0.007 RESID 13 (K): CA 60.164 60.164 59.942 0.222 RESID 13 (K): CB 31.833 31.833 32.228 -0.395 RESID 13 (K): H 9.171 9.171 8.447 0.724 RESID 14 (E): N 120.415 120.415 118.768 1.647 RESID 14 (E): HA 4.095 4.095 4.253 -0.158 RESID 14 (E): C 179.851 179.851 178.997 0.854 RESID 14 (E): CA 59.586 59.586 58.889 0.697 RESID 14 (E): CB 29.561 29.561 29.727 -0.166 RESID 14 (E): H 7.822 7.822 8.165 -0.343 RESID 15 (A): N 122.143 122.143 122.669 -0.526 RESID 15 (A): HA 4.130 4.130 4.238 -0.108 RESID 15 (A): C 178.222 178.222 179.538 -1.316 RESID 15 (A): CA 55.190 55.190 55.331 -0.141 RESID 15 (A): CB 18.502 18.502 18.681 -0.179 RESID 15 (A): H 8.244 8.244 8.500 -0.256 RESID 16 (F): N 119.809 119.809 118.353 1.456 RESID 16 (F): HA 4.012 4.012 4.397 -0.385 RESID 16 (F): C 177.444 177.444 176.825 0.619 RESID 16 (F): CA 62.064 62.064 59.853 2.211 RESID 16 (F): CB 39.432 39.432 40.202 -0.770 RESID 16 (F): H 8.891 8.891 8.426 0.465 RESID 17 (S): N 112.631 112.631 117.126 -4.495 RESID 17 (S): HA 4.034 4.034 3.981 0.053 RESID 17 (S): C 174.675 174.675 176.013 -1.338 RESID 17 (S): CA 61.507 61.507 61.934 -0.427 RESID 17 (S): CB 63.414 63.414 63.579 -0.165 RESID 17 (S): H 7.910 7.910 8.431 -0.521 RESID 18 (L): N 120.614 120.614 117.848 2.766 RESID 18 (L): HA 4.012 4.012 4.245 -0.233 RESID 18 (L): C 177.366 177.366 177.919 -0.553 RESID 18 (L): CA 57.386 57.386 57.258 0.129 RESID 18 (L): CB 41.595 41.595 41.886 -0.291 RESID 18 (L): H 7.423 7.423 7.843 -0.420 RESID 19 (F): N 114.602 114.602 117.696 -3.094 RESID 19 (F): C 176.961 176.961 176.250 0.711 RESID 19 (F): CA 59.484 59.484 60.660 -1.175 RESID 19 (F): CB 40.769 40.769 39.242 1.526 RESID 19 (F): H 7.254 7.254 7.179 0.075 RESID 22 (D): HA 4.575 4.575 4.678 -0.102 RESID 22 (D): CA 52.648 52.648 53.464 -0.816 RESID 22 (D): CB 40.010 40.010 41.102 -1.092 RESID 23 (G): N 108.244 108.244 109.288 -1.044 RESID 23 (G): C 175.188 175.188 175.479 -0.291 RESID 23 (G): CA 47.403 47.403 46.367 1.036 RESID 23 (G): H 7.555 7.555 7.724 -0.169 RESID 24 (D): N 120.667 120.667 119.975 0.692 RESID 24 (D): HA 4.469 4.469 4.533 -0.064 RESID 24 (D): C 177.457 177.457 177.874 -0.417 RESID 24 (D): CA 53.792 53.792 53.420 0.372 RESID 24 (D): CB 40.516 40.516 41.107 -0.591 RESID 24 (D): H 8.397 8.397 8.088 0.309 RESID 25 (G): N 112.989 112.989 108.221 4.768 RESID 25 (G): C 173.639 173.639 173.494 0.145 RESID 25 (G): CA 45.501 45.501 45.133 0.368 RESID 25 (G): H 10.592 10.592 8.090 2.502 RESID 26 (T): N 112.948 112.948 113.099 -0.151 RESID 26 (T): HA 5.282 5.282 4.983 0.299 RESID 26 (T): C 172.853 172.853 172.681 0.172 RESID 26 (T): CA 59.817 59.817 61.617 -1.800 RESID 26 (T): CB 72.465 72.465 71.311 1.154 RESID 26 (T): H 8.121 8.121 8.210 -0.089 RESID 27 (I): N 127.195 127.195 124.234 2.961 RESID 27 (I): HA 4.913 4.913 4.824 0.089 RESID 27 (I): C 176.091 176.091 174.877 1.214 RESID 27 (I): CA 60.765 60.765 59.907 0.858 RESID 27 (I): CB 39.705 39.705 41.309 -1.604 RESID 27 (I): H 9.867 9.867 8.555 1.312 RESID 28 (T): N 116.655 116.655 120.555 -3.900 RESID 28 (T): HA 4.790 4.790 4.745 0.045 RESID 28 (T): C 176.696 176.696 176.350 0.346 RESID 28 (T): CA 59.590 59.590 59.977 -0.387 RESID 28 (T): CB 72.457 72.457 70.870 1.587 RESID 28 (T): H 8.457 8.457 8.374 0.083 RESID 29 (T): N 111.878 111.878 116.593 -4.715 RESID 29 (T): HA 4.188 4.188 3.978 0.210 RESID 29 (T): C 177.399 177.399 176.277 1.122 RESID 29 (T): CA 66.386 66.386 66.591 -0.205 RESID 29 (T): CB 67.726 67.726 68.397 -0.671 RESID 29 (T): H 9.211 9.211 8.938 0.273 RESID 30 (K): N 121.140 121.140 121.883 -0.743 RESID 30 (K): HA 4.077 4.077 3.943 0.134 RESID 30 (K): C 179.793 179.793 178.355 1.438 RESID 30 (K): CA 59.292 59.292 59.981 -0.689 RESID 30 (K): CB 32.447 32.447 32.156 0.291 RESID 30 (K): H 7.580 7.580 7.686 -0.106 RESID 31 (E): N 121.865 121.865 119.270 2.595 RESID 31 (E): HA 3.994 3.994 3.897 0.097 RESID 31 (E): C 179.355 179.355 178.965 0.390 RESID 31 (E): CA 59.633 59.633 59.916 -0.284 RESID 31 (E): CB 29.852 29.852 29.428 0.423 RESID 31 (E): H 7.708 7.708 7.658 0.050 RESID 32 (L): N 120.597 120.597 117.518 3.079 RESID 32 (L): HA 4.116 4.116 4.085 0.031 RESID 32 (L): C 178.885 178.885 179.181 -0.296 RESID 32 (L): CA 58.361 58.361 58.264 0.097 RESID 32 (L): CB 43.036 43.036 40.996 2.040 RESID 32 (L): H 8.688 8.688 7.673 1.015 RESID 33 (G): N 104.837 104.837 107.775 -2.938 RESID 33 (G): C 175.123 175.123 175.812 -0.689 RESID 33 (G): CA 48.247 48.247 47.402 0.845 RESID 33 (G): H 8.694 8.694 8.348 0.346 RESID 34 (T): N 117.631 117.631 118.000 -0.369 RESID 34 (T): HA 3.899 3.899 4.050 -0.151 RESID 34 (T): C 176.951 176.951 176.803 0.148 RESID 34 (T): CA 67.234 67.234 65.667 1.567 RESID 34 (T): CB 68.863 68.863 68.772 0.091 RESID 34 (T): H 7.960 7.960 7.956 0.004 RESID 35 (V): N 121.659 121.659 121.121 0.538 RESID 35 (V): HA 3.517 3.517 3.583 -0.066 RESID 35 (V): C 178.265 178.265 177.334 0.931 RESID 35 (V): CA 66.675 66.675 66.683 -0.007 RESID 35 (V): CB 31.293 31.293 31.232 0.061 RESID 35 (V): H 7.358 7.358 8.384 -1.026 RESID 36 (M): N 117.456 117.456 118.459 -1.003 RESID 36 (M): C 179.088 179.088 178.209 0.879 RESID 36 (M): CA 60.477 60.477 58.527 1.950 RESID 36 (M): CB 32.443 32.443 33.099 -0.656 RESID 36 (M): H 8.194 8.194 7.933 0.261 RESID 37 (R): CA 59.147 59.147 58.610 0.537 RESID 37 (R): CB 30.350 30.350 29.195 1.155 RESID 38 (S): HA 4.085 4.085 4.281 -0.196 RESID 38 (S): C 173.788 173.788 174.597 -0.809 RESID 38 (S): CA 61.617 61.617 61.465 0.152 RESID 38 (S): CB 62.943 62.943 62.976 -0.033 RESID 39 (L): N 119.003 119.003 117.646 1.357 RESID 39 (L): HA 4.494 4.494 4.408 0.086 RESID 39 (L): C 176.470 176.470 176.916 -0.446 RESID 39 (L): CA 53.679 53.679 53.413 0.267 RESID 39 (L): CB 41.514 41.514 40.024 1.490 RESID 39 (L): H 7.230 7.230 7.347 -0.117 RESID 40 (G): N 105.026 105.026 106.189 -1.163 RESID 40 (G): C 174.322 174.322 174.518 -0.196 RESID 40 (G): CA 46.215 46.215 45.134 1.081 RESID 40 (G): H 7.698 7.698 7.954 -0.256 RESID 41 (Q): N 117.929 117.929 118.987 -1.058 RESID 41 (Q): C 174.557 174.557 174.514 0.043 RESID 41 (Q): CB 30.844 30.844 30.458 0.386 RESID 41 (Q): H 7.866 7.866 7.428 0.438 RESID 43 (P): HA 4.736 4.736 4.573 0.163 RESID 43 (P): C 177.805 177.805 175.940 1.865 RESID 43 (P): CA 62.505 62.505 63.112 -0.607 RESID 43 (P): CB 32.162 32.162 32.292 -0.131 RESID 44 (T): N 113.167 113.167 114.815 -1.648 RESID 44 (T): HA 4.684 4.684 4.528 0.156 RESID 44 (T): C 175.139 175.139 175.520 -0.381 RESID 44 (T): CA 60.556 60.556 59.485 1.071 RESID 44 (T): CB 71.064 71.064 70.933 0.131 RESID 44 (T): H 8.798 8.798 7.560 1.238 RESID 45 (E): N 120.673 120.673 120.988 -0.315 RESID 45 (E): HA 3.991 3.991 4.030 -0.039 RESID 45 (E): C 178.940 178.940 178.730 0.210 RESID 45 (E): CA 59.901 59.901 59.978 -0.077 RESID 45 (E): CB 29.029 29.029 28.970 0.059 RESID 45 (E): H 8.812 8.812 8.906 -0.094 RESID 46 (A): N 120.576 120.576 119.407 1.169 RESID 46 (A): HA 3.967 3.967 4.114 -0.147 RESID 46 (A): C 180.290 180.290 179.874 0.416 RESID 46 (A): CA 54.919 54.919 54.970 -0.051 RESID 46 (A): CB 18.161 18.161 18.291 -0.130 RESID 46 (A): H 8.276 8.276 8.398 -0.122 RESID 47 (E): N 116.104 116.104 119.231 -3.127 RESID 47 (E): HA 4.000 4.000 4.048 -0.048 RESID 47 (E): C 180.224 180.224 179.064 1.160 RESID 47 (E): CA 58.931 58.931 59.466 -0.535 RESID 47 (E): CB 29.989 29.989 29.491 0.498 RESID 47 (E): H 7.425 7.425 7.756 -0.331 RESID 48 (L): N 120.425 120.425 119.702 0.723 RESID 48 (L): HA 4.050 4.050 3.957 0.093 RESID 48 (L): C 178.551 178.551 179.153 -0.602 RESID 48 (L): CA 57.839 57.839 58.374 -0.535 RESID 48 (L): CB 42.569 42.569 41.399 1.170 RESID 48 (L): H 8.121 8.121 8.126 -0.005 RESID 49 (Q): N 118.372 118.372 118.179 0.193 RESID 49 (Q): HA 3.762 3.762 3.835 -0.073 RESID 49 (Q): C 178.567 178.567 178.178 0.389 RESID 49 (Q): CA 58.863 58.863 59.409 -0.546 RESID 49 (Q): CB 28.242 28.242 28.502 -0.260 RESID 49 (Q): H 8.302 8.302 8.344 -0.042 RESID 50 (D): N 119.992 119.992 120.503 -0.511 RESID 50 (D): HA 4.360 4.360 4.341 0.019 RESID 50 (D): C 178.600 178.600 178.572 0.028 RESID 50 (D): CA 57.703 57.703 57.175 0.528 RESID 50 (D): CB 40.467 40.467 40.798 -0.331 RESID 50 (D): H 8.150 8.150 8.075 0.075 RESID 51 (M): N 119.238 119.238 118.757 0.481 RESID 51 (M): HA 3.981 3.981 3.894 0.087 RESID 51 (M): C 179.006 179.006 178.859 0.147 RESID 51 (M): CA 59.443 59.443 60.007 -0.564 RESID 51 (M): CB 33.380 33.380 32.764 0.616 RESID 51 (M): H 7.844 7.844 7.973 -0.129 RESID 52 (I): N 118.161 118.161 118.602 -0.441 RESID 52 (I): HA 3.478 3.478 3.697 -0.219 RESID 52 (I): C 177.847 177.847 178.911 -1.064 RESID 52 (I): CA 64.995 64.995 64.174 0.821 RESID 52 (I): CB 37.123 37.123 36.636 0.487 RESID 52 (I): H 7.686 7.686 8.302 -0.616 RESID 53 (N): N 117.884 117.884 117.803 0.081 RESID 53 (N): HA 4.365 4.365 4.489 -0.124 RESID 53 (N): C 177.515 177.515 177.645 -0.130 RESID 53 (N): CA 56.207 56.207 55.609 0.598 RESID 53 (N): CB 38.078 38.078 38.444 -0.366 RESID 53 (N): H 8.713 8.713 8.433 0.280 RESID 54 (E): N 116.178 116.178 117.601 -1.423 RESID 54 (E): HA 3.989 3.989 4.271 -0.282 RESID 54 (E): C 177.557 177.557 177.095 0.462 RESID 54 (E): CA 58.990 58.990 57.936 1.054 RESID 54 (E): CB 30.463 30.463 30.442 0.021 RESID 54 (E): H 7.530 7.530 8.039 -0.509 RESID 55 (V): N 107.164 107.164 111.498 -4.334 RESID 55 (V): HA 4.522 4.522 4.373 0.149 RESID 55 (V): C 175.602 175.602 174.656 0.946 RESID 55 (V): CA 60.352 60.352 60.497 -0.145 RESID 55 (V): CB 32.603 32.603 32.324 0.279 RESID 55 (V): H 7.175 7.175 7.493 -0.318 RESID 56 (D): N 122.126 122.126 121.414 0.712 RESID 56 (D): HA 4.599 4.599 4.965 -0.366 RESID 56 (D): C 176.182 176.182 176.069 0.113 RESID 56 (D): CA 53.806 53.806 53.631 0.175 RESID 56 (D): CB 40.270 40.270 41.042 -0.772 RESID 56 (D): H 7.569 7.569 7.515 0.054 RESID 57 (A): N 103.782 103.782 129.127 -25.345 RESID 57 (A): HA 4.180 4.180 4.110 0.070 RESID 57 (A): C 178.584 178.584 178.129 0.455 RESID 57 (A): CA 54.344 54.344 53.989 0.356 RESID 57 (A): CB 19.524 19.524 19.757 -0.233 RESID 57 (A): H 8.515 8.515 8.818 -0.303 RESID 58 (D): N 113.602 113.602 116.110 -2.508 RESID 58 (D): HA 4.586 4.586 4.632 -0.046 RESID 58 (D): C 177.756 177.756 177.127 0.629 RESID 58 (D): CA 52.762 52.762 54.139 -1.377 RESID 58 (D): CB 39.678 39.678 41.947 -2.268 RESID 58 (D): H 8.130 8.130 8.147 -0.017 RESID 59 (G): N 109.195 109.195 110.955 -1.760 RESID 59 (G): C 175.139 175.139 174.526 0.613 RESID 59 (G): CA 47.264 47.264 45.236 2.028 RESID 59 (G): H 7.694 7.694 8.224 -0.530 RESID 60 (N): HA 4.605 4.605 4.767 -0.162 RESID 61 (G): N 113.316 113.316 109.838 3.478 RESID 61 (G): C 173.234 173.234 173.064 0.170 RESID 61 (G): CA 45.698 45.698 45.068 0.630 RESID 61 (G): H 10.633 10.633 8.550 2.083 RESID 62 (T): N 108.892 108.892 109.579 -0.687 RESID 62 (T): HA 4.736 4.736 4.898 -0.162 RESID 62 (T): C 173.091 173.091 172.115 0.976 RESID 62 (T): CA 59.617 59.617 59.555 0.062 RESID 62 (T): CB 72.004 72.004 72.266 -0.262 RESID 62 (T): H 7.673 7.673 8.224 -0.551 RESID 63 (I): N 123.324 123.324 120.506 2.818 RESID 63 (I): HA 5.129 5.129 5.021 0.108 RESID 63 (I): C 175.652 175.652 175.258 0.394 RESID 63 (I): CA 60.486 60.486 59.834 0.652 RESID 63 (I): CB 39.957 39.957 41.442 -1.485 RESID 63 (I): H 8.907 8.907 8.327 0.580 RESID 64 (D): N 128.253 128.253 126.607 1.646 RESID 64 (D): HA 5.321 5.321 4.995 0.326 RESID 64 (D): C 176.431 176.431 177.470 -1.039 RESID 64 (D): CA 52.331 52.331 52.892 -0.561 RESID 64 (D): CB 42.053 42.053 42.319 -0.266 RESID 64 (D): H 8.864 8.864 9.039 -0.175 RESID 65 (F): N 118.583 118.583 120.362 -1.779 RESID 65 (F): HA 3.860 3.860 4.059 -0.199 RESID 65 (F): C 173.458 173.458 175.106 -1.648 RESID 65 (F): CA 63.799 63.799 63.707 0.092 RESID 65 (F): CB 35.880 35.880 37.142 -1.262 RESID 65 (F): H 8.962 8.962 8.988 -0.026 RESID 66 (P): HA 4.118 4.118 4.337 -0.219 RESID 66 (P): C 180.038 180.038 178.547 1.491 RESID 66 (P): CA 66.690 66.690 65.505 1.185 RESID 66 (P): CB 30.677 30.677 31.168 -0.491 RESID 67 (E): N 118.402 118.402 119.181 -0.779 RESID 67 (E): C 178.737 178.737 178.836 -0.099 RESID 67 (E): CA 59.008 59.008 59.829 -0.821 RESID 67 (E): CB 29.685 29.685 29.249 0.436 RESID 67 (E): H 7.953 7.953 8.510 -0.557 RESID 68 (F): N 123.421 123.421 119.459 3.962 RESID 68 (F): HA 3.972 3.972 4.110 -0.138 RESID 68 (F): C 177.184 177.184 177.524 -0.340 RESID 68 (F): CA 61.338 61.338 60.986 0.352 RESID 68 (F): CB 39.969 39.969 38.893 1.076 RESID 68 (F): H 8.928 8.928 7.540 1.388 RESID 69 (L): N 119.284 119.284 119.374 -0.090 RESID 69 (L): HA 3.335 3.335 3.628 -0.293 RESID 69 (L): C 178.987 178.987 178.578 0.409 RESID 69 (L): CA 57.862 57.862 58.736 -0.874 RESID 69 (L): CB 40.832 40.832 41.635 -0.803 RESID 69 (L): H 8.374 8.374 7.674 0.700 RESID 70 (T): N 116.017 116.017 115.519 0.498 RESID 70 (T): HA 4.338 4.338 3.817 0.521 RESID 70 (T): C 176.169 176.169 176.643 -0.474 RESID 70 (T): CA 66.700 66.700 66.567 0.133 RESID 70 (T): CB 68.379 68.379 68.554 -0.175 RESID 70 (T): H 7.493 7.493 8.137 -0.644 RESID 71 (M): N 121.915 121.915 121.753 0.162 RESID 71 (M): HA 3.718 3.718 3.993 -0.275 RESID 71 (M): C 178.190 178.190 177.577 0.613 RESID 71 (M): CA 59.335 59.335 58.307 1.028 RESID 71 (M): CB 33.894 33.894 32.003 1.891 RESID 71 (M): H 7.924 7.924 7.956 -0.032 RESID 72 (M): N 116.973 116.973 117.007 -0.034 RESID 72 (M): HA 3.968 3.968 4.079 -0.111 RESID 72 (M): C 178.211 178.211 178.428 -0.217 RESID 72 (M): CA 56.059 56.059 58.524 -2.465 RESID 72 (M): CB 31.639 31.639 32.888 -1.249 RESID 72 (M): H 8.276 8.276 7.842 0.434 RESID 73 (A): N 122.499 122.499 121.939 0.560 RESID 73 (A): HA 3.950 3.950 3.911 0.039 RESID 73 (A): C 180.231 180.231 179.650 0.581 RESID 73 (A): CA 54.953 54.953 54.770 0.183 RESID 73 (A): CB 18.032 18.032 17.794 0.238 RESID 73 (A): H 8.240 8.240 8.283 -0.043 RESID 74 (R): N 116.098 116.098 118.805 -2.707 RESID 74 (R): HA 3.992 3.992 3.962 0.030 RESID 74 (R): C 178.567 178.567 178.854 -0.287 RESID 74 (R): CA 58.825 58.825 59.218 -0.392 RESID 74 (R): CB 30.075 30.075 30.203 -0.128 RESID 74 (R): H 7.420 7.420 8.190 -0.770 RESID 75 (K): N 119.046 119.046 119.927 -0.881 RESID 75 (K): HA 4.043 4.043 4.096 -0.053 RESID 75 (K): C 179.045 179.045 178.348 0.697 RESID 75 (K): CA 57.889 57.889 58.753 -0.864 RESID 75 (K): CB 31.766 31.766 31.552 0.214 RESID 75 (K): H 7.862 7.862 8.180 -0.318 RESID 76 (M): N 116.772 116.772 119.423 -2.651 RESID 76 (M): H 8.099 8.099 7.944 0.155 RESID 78 (D): HA 4.634 4.634 4.485 0.149 RESID 78 (D): C 176.395 176.395 176.884 -0.489 RESID 78 (D): CA 54.644 54.644 54.720 -0.076 RESID 78 (D): CB 41.474 41.474 40.945 0.529 RESID 79 (T): N 113.904 113.904 111.431 2.473 RESID 79 (T): HA 4.215 4.215 4.322 -0.107 RESID 79 (T): C 174.204 174.204 174.941 -0.737 RESID 79 (T): CA 62.264 62.264 62.976 -0.712 RESID 79 (T): CB 69.884 69.884 69.471 0.413 RESID 79 (T): H 8.039 8.039 8.434 -0.395 RESID 80 (D): N 123.572 123.572 122.222 1.350 RESID 80 (D): HA 4.720 4.720 4.918 -0.198 RESID 80 (D): C 176.221 176.221 176.390 -0.169 RESID 80 (D): CA 54.315 54.315 53.774 0.541 RESID 80 (D): CB 41.427 41.427 43.233 -1.806 RESID 80 (D): H 8.441 8.441 8.350 0.092 RESID 81 (S): N 117.879 117.879 114.828 3.051 RESID 81 (S): HA 3.925 3.925 4.643 -0.718 RESID 81 (S): C 175.264 175.264 175.640 -0.376 RESID 81 (S): CA 58.860 58.860 58.801 0.059 RESID 81 (S): CB 63.790 63.790 64.061 -0.271 RESID 81 (S): H 8.503 8.503 8.554 -0.051 RESID 82 (E): N 123.206 123.206 122.210 0.996 RESID 82 (E): HA 4.058 4.058 3.939 0.119 RESID 82 (E): C 178.378 178.378 178.589 -0.211 RESID 82 (E): CA 59.586 59.586 60.230 -0.644 RESID 82 (E): CB 29.603 29.603 29.488 0.115 RESID 82 (E): H 8.563 8.563 8.722 -0.159 RESID 83 (E): N 119.262 119.262 118.402 0.860 RESID 83 (E): HA 3.957 3.957 3.929 0.028 RESID 83 (E): C 178.606 178.606 179.043 -0.437 RESID 83 (E): CA 59.669 59.669 59.700 -0.031 RESID 83 (E): CB 29.355 29.355 29.092 0.263 RESID 83 (E): H 7.728 7.728 8.499 -0.771 RESID 84 (E): N 118.432 118.432 119.724 -1.292 RESID 84 (E): HA 4.107 4.107 4.132 -0.025 RESID 84 (E): C 179.436 179.436 178.843 0.593 RESID 84 (E): CA 59.503 59.503 58.985 0.518 RESID 84 (E): CB 29.107 29.107 28.775 0.332 RESID 84 (E): H 8.346 8.346 7.803 0.543 RESID 85 (I): N 120.925 120.925 120.160 0.765 RESID 85 (I): HA 3.748 3.748 3.870 -0.122 RESID 85 (I): C 177.661 177.661 178.525 -0.864 RESID 85 (I): CA 65.490 65.490 64.505 0.985 RESID 85 (I): CB 37.431 37.431 36.824 0.607 RESID 85 (I): H 7.821 7.821 8.259 -0.438 RESID 86 (R): N 121.916 121.916 119.263 2.653 RESID 86 (R): HA 4.136 4.136 3.740 0.396 RESID 86 (R): C 179.208 179.208 178.819 0.389 RESID 86 (R): CA 60.371 60.371 59.780 0.591 RESID 86 (R): CB 30.098 30.098 29.869 0.229 RESID 86 (R): H 8.432 8.432 8.214 0.218 RESID 87 (E): N 118.261 118.261 118.922 -0.661 RESID 87 (E): HA 4.112 4.112 3.878 0.234 RESID 87 (E): C 178.516 178.516 178.680 -0.164 RESID 87 (E): CA 59.025 59.025 59.177 -0.152 RESID 87 (E): CB 29.170 29.170 29.335 -0.165 RESID 87 (E): H 8.225 8.225 8.191 0.034 RESID 88 (A): N 121.009 121.009 122.755 -1.746 RESID 88 (A): HA 3.827 3.827 3.464 0.363 RESID 88 (A): C 177.947 177.947 178.062 -0.115 RESID 88 (A): CA 54.861 54.861 54.880 -0.019 RESID 88 (A): CB 17.955 17.955 18.350 -0.395 RESID 88 (A): H 7.789 7.789 7.957 -0.168 RESID 89 (F): N 117.164 117.164 118.460 -1.296 RESID 89 (F): C 176.134 176.134 177.425 -1.291 RESID 89 (F): CA 62.650 62.650 60.452 2.198 RESID 89 (F): CB 38.893 38.893 38.838 0.055 RESID 89 (F): H 8.337 8.337 7.365 0.972 RESID 90 (R): N 114.900 114.900 117.555 -2.655 RESID 90 (R): HA 3.914 3.914 3.917 -0.003 RESID 90 (R): C 178.296 178.296 177.307 0.989 RESID 90 (R): CA 59.079 59.079 58.717 0.362 RESID 90 (R): CB 30.093 30.093 30.604 -0.511 RESID 90 (R): H 7.681 7.681 7.708 -0.027 RESID 91 (V): N 116.927 116.927 115.512 1.415 RESID 91 (V): HA 3.607 3.607 3.931 -0.324 RESID 91 (V): C 177.964 177.964 176.952 1.012 RESID 91 (V): CA 64.960 64.960 63.547 1.413 RESID 91 (V): CB 31.619 31.619 31.414 0.205 RESID 91 (V): H 7.405 7.405 7.514 -0.109 RESID 92 (F): N 119.026 119.026 117.888 1.138 RESID 92 (F): HA 4.362 4.362 4.315 0.047 RESID 92 (F): C 177.639 177.639 176.232 1.407 RESID 92 (F): CA 57.721 57.721 58.714 -0.993 RESID 92 (F): CB 38.427 38.427 38.701 -0.274 RESID 92 (F): H 7.886 7.886 7.473 0.413 RESID 93 (D): N 118.238 118.238 118.930 -0.692 RESID 93 (D): HA 4.462 4.462 4.717 -0.255 RESID 93 (D): C 176.979 176.979 176.326 0.653 RESID 93 (D): CA 52.148 52.148 53.371 -1.224 RESID 93 (D): CB 38.149 38.149 39.562 -1.413 RESID 93 (D): H 8.009 8.009 7.373 0.636 RESID 94 (K): N 125.792 125.792 125.011 0.781 RESID 94 (K): C 178.213 178.213 177.984 0.229 RESID 94 (K): CA 59.318 59.318 58.977 0.341 RESID 94 (K): CB 31.028 31.028 32.571 -1.543 RESID 94 (K): H 7.428 7.428 8.072 -0.644 RESID 95 (D): N 113.833 113.833 115.814 -1.981 RESID 95 (D): C 177.718 177.718 177.387 0.331 RESID 95 (D): CA 52.945 52.945 54.282 -1.337 RESID 95 (D): CB 39.743 39.743 40.536 -0.793 RESID 95 (D): H 8.159 8.159 7.912 0.247 RESID 96 (G): N 109.414 109.414 107.649 1.765 RESID 96 (G): C 175.093 175.093 175.231 -0.138 RESID 96 (G): CA 47.254 47.254 45.822 1.432 RESID 96 (G): H 7.848 7.848 8.046 -0.198 RESID 97 (N): N 119.590 119.590 118.575 1.015 RESID 97 (N): HA 4.612 4.612 4.513 0.099 RESID 97 (N): C 175.937 175.937 176.561 -0.624 RESID 97 (N): CA 52.888 52.888 53.838 -0.950 RESID 97 (N): CB 38.320 38.320 39.698 -1.378 RESID 97 (N): H 8.338 8.338 8.525 -0.187 RESID 98 (G): N 112.940 112.940 107.887 5.053 RESID 98 (G): C 172.429 172.429 172.741 -0.312 RESID 98 (G): CA 45.092 45.092 45.030 0.062 RESID 98 (G): H 10.695 10.695 8.887 1.808 RESID 99 (Y): N 115.544 115.544 118.264 -2.720 RESID 99 (Y): HA 5.087 5.087 5.203 -0.116 RESID 99 (Y): C 174.859 174.859 174.725 0.134 RESID 99 (Y): CA 56.018 56.018 57.472 -1.454 RESID 99 (Y): CB 43.353 43.353 42.010 1.343 RESID 99 (Y): H 7.597 7.597 8.565 -0.968 RESID 100 (I): N 127.078 127.078 125.482 1.596 RESID 100 (I): HA 4.789 4.789 4.605 0.184 RESID 100 (I): C 175.387 175.387 175.851 -0.464 RESID 100 (I): CA 61.006 61.006 61.207 -0.201 RESID 100 (I): CB 38.790 38.790 39.310 -0.520 RESID 100 (I): H 10.267 10.267 9.401 0.866 RESID 101 (S): N 124.102 124.102 122.593 1.509 RESID 101 (S): HA 4.417 4.417 5.016 -0.599 RESID 101 (S): C 175.360 175.360 175.443 -0.083 RESID 101 (S): CA 56.036 56.036 56.184 -0.147 RESID 101 (S): CB 66.896 66.896 65.465 1.431 RESID 101 (S): H 8.985 8.985 8.857 0.128 RESID 102 (A): N 122.780 122.780 124.319 -1.539 RESID 102 (A): HA 3.744 3.744 4.169 -0.425 RESID 102 (A): C 179.175 179.175 178.959 0.216 RESID 102 (A): CA 56.290 56.290 55.109 1.181 RESID 102 (A): CB 18.027 18.027 18.443 -0.416 RESID 102 (A): H 9.269 9.269 8.905 0.364 RESID 103 (A): N 118.513 118.513 121.718 -3.205 RESID 103 (A): HA 4.011 4.011 3.752 0.259 RESID 103 (A): C 181.521 181.521 179.116 2.405 RESID 103 (A): CA 55.354 55.354 55.201 0.153 RESID 103 (A): CB 18.291 18.291 18.241 0.050 RESID 103 (A): H 8.321 8.321 8.269 0.052 RESID 104 (E): N 119.550 119.550 118.623 0.927 RESID 104 (E): HA 4.006 4.006 4.080 -0.074 RESID 104 (E): C 179.750 179.750 179.117 0.633 RESID 104 (E): CA 59.169 59.169 59.502 -0.333 RESID 104 (E): CB 29.215 29.215 29.276 -0.061 RESID 104 (E): H 7.867 7.867 8.482 -0.615 RESID 105 (L): N 122.688 122.688 120.415 2.273 RESID 105 (L): HA 3.918 3.918 3.934 -0.016 RESID 105 (L): C 178.233 178.233 178.055 0.178 RESID 105 (L): CA 57.734 57.734 57.868 -0.134 RESID 105 (L): CB 42.020 42.020 41.786 0.234 RESID 105 (L): H 8.746 8.746 7.717 1.029 RESID 106 (R): N 118.835 118.835 118.045 0.790 RESID 106 (R): HA 3.650 3.650 3.787 -0.137 RESID 106 (R): C 178.742 178.742 178.581 0.161 RESID 106 (R): CA 59.963 59.963 59.287 0.676 RESID 106 (R): CB 30.046 30.046 29.300 0.746 RESID 106 (R): H 8.684 8.684 8.233 0.451 RESID 107 (H): N 119.258 119.258 118.852 0.406 RESID 107 (H): HA 4.267 4.267 4.479 -0.212 RESID 107 (H): C 177.244 177.244 177.984 -0.740 RESID 107 (H): CA 60.152 60.152 58.056 2.096 RESID 107 (H): CB 30.575 30.575 29.459 1.117 RESID 107 (H): H 7.691 7.691 8.154 -0.463 RESID 108 (V): N 118.996 118.996 121.575 -2.579 RESID 108 (V): HA 3.438 3.438 3.814 -0.376 RESID 108 (V): C 177.998 177.998 178.320 -0.322 RESID 108 (V): CA 66.431 66.431 66.148 0.283 RESID 108 (V): CB 31.424 31.424 31.338 0.086 RESID 108 (V): H 7.599 7.599 8.124 -0.525 RESID 109 (M): N 114.880 114.880 117.784 -2.904 RESID 109 (M): C 179.119 179.119 178.185 0.934 RESID 109 (M): CA 56.979 56.979 59.283 -2.304 RESID 109 (M): CB 29.253 29.253 32.889 -3.636 RESID 109 (M): H 7.911 7.911 8.230 -0.319 RESID 110 (T): N 116.943 116.943 115.704 1.239 RESID 110 (T): HA 4.229 4.229 4.381 -0.152 RESID 110 (T): C 178.506 178.506 177.472 1.034 RESID 110 (T): CA 66.573 66.573 66.074 0.499 RESID 110 (T): CB 68.575 68.575 68.386 0.189 RESID 110 (T): H 8.353 8.353 7.955 0.398 RESID 111 (N): N 123.829 123.829 120.898 2.931 RESID 111 (N): HA 4.362 4.362 4.465 -0.103 RESID 111 (N): C 177.197 177.197 177.453 -0.256 RESID 111 (N): CA 55.959 55.959 55.996 -0.037 RESID 111 (N): CB 37.223 37.223 38.430 -1.207 RESID 111 (N): H 8.053 8.053 8.158 -0.105 RESID 112 (L): N 119.036 119.036 117.292 1.744 RESID 112 (L): HA 4.170 4.170 4.085 0.085 RESID 112 (L): C 176.377 176.377 177.289 -0.912 RESID 112 (L): CA 55.505 55.505 55.993 -0.488 RESID 112 (L): CB 42.360 42.360 42.417 -0.057 RESID 112 (L): H 7.794 7.794 7.415 0.379 RESID 113 (G): N 106.045 106.045 105.195 0.850 RESID 113 (G): C 174.248 174.248 175.138 -0.890 RESID 113 (G): CA 45.307 45.307 44.469 0.838 RESID 113 (G): H 7.741 7.741 7.755 -0.014 RESID 114 (E): N 120.556 120.556 121.140 -0.584 RESID 114 (E): HA 4.310 4.310 4.393 -0.083 RESID 114 (E): C 174.993 174.993 175.581 -0.588 RESID 114 (E): CA 54.637 54.637 56.430 -1.793 RESID 114 (E): CB 31.217 31.217 30.403 0.814 RESID 114 (E): H 7.980 7.980 7.945 0.035 RESID 115 (K): N 124.986 124.986 121.242 3.744 RESID 115 (K): HA 4.334 4.334 4.593 -0.259 RESID 115 (K): C 175.285 175.285 175.315 -0.030 RESID 115 (K): CA 55.581 55.581 55.602 -0.021 RESID 115 (K): CB 31.973 31.973 34.015 -2.042 RESID 115 (K): H 8.613 8.613 8.307 0.306 RESID 116 (L): N 125.243 125.243 119.607 5.636 RESID 116 (L): HA 4.688 4.688 4.809 -0.121 RESID 116 (L): C 178.365 178.365 175.293 3.072 RESID 116 (L): CA 54.348 54.348 54.194 0.154 RESID 116 (L): CB 44.289 44.289 43.009 1.280 RESID 116 (L): H 8.066 8.066 8.213 -0.147 RESID 117 (T): N 114.324 114.324 115.135 -0.811 RESID 117 (T): HA 4.713 4.713 4.589 0.124 RESID 117 (T): C 175.539 175.539 174.990 0.549 RESID 117 (T): CA 60.756 60.756 60.471 0.285 RESID 117 (T): CB 71.144 71.144 70.539 0.605 RESID 117 (T): H 9.228 9.228 7.930 1.298 RESID 118 (D): N 121.016 121.016 122.321 -1.305 RESID 118 (D): HA 4.155 4.155 4.288 -0.133 RESID 118 (D): H 8.919 8.919 8.696 0.223 RESID 119 (E): N 121.016 121.016 118.445 2.571 RESID 119 (E): C 179.204 179.204 178.771 0.433 RESID 119 (E): CA 58.070 58.070 59.261 -1.191 RESID 119 (E): CB 29.044 29.044 29.190 -0.146 RESID 119 (E): H 8.919 8.919 8.780 0.139 RESID 120 (E): N 120.566 120.566 119.812 0.754 RESID 120 (E): HA 4.001 4.001 3.992 0.009 RESID 120 (E): C 180.329 180.329 178.843 1.486 RESID 120 (E): CA 59.091 59.091 59.048 0.043 RESID 120 (E): CB 30.638 30.638 29.161 1.477 RESID 120 (E): H 7.732 7.732 7.679 0.053 RESID 121 (V): N 121.875 121.875 120.051 1.824 RESID 121 (V): HA 3.465 3.465 3.521 -0.056 RESID 121 (V): C 177.477 177.477 178.133 -0.656 RESID 121 (V): CA 67.171 67.171 66.832 0.339 RESID 121 (V): CB 31.434 31.434 31.692 -0.258 RESID 121 (V): H 8.104 8.104 7.448 0.656 RESID 122 (D): N 120.566 120.566 118.665 1.901 RESID 122 (D): HA 4.335 4.335 4.298 0.037 RESID 122 (D): C 179.298 179.298 178.512 0.786 RESID 122 (D): CA 57.839 57.839 57.468 0.371 RESID 122 (D): CB 40.312 40.312 40.779 -0.466 RESID 122 (D): H 8.089 8.089 8.111 -0.022 RESID 123 (E): N 119.821 119.821 120.911 -1.090 RESID 123 (E): HA 4.049 4.049 4.084 -0.035 RESID 123 (E): C 178.749 178.749 178.893 -0.144 RESID 123 (E): CA 59.318 59.318 58.993 0.325 RESID 123 (E): CB 29.386 29.386 29.506 -0.121 RESID 123 (E): H 8.105 8.105 7.862 0.243 RESID 124 (M): N 119.288 119.288 118.193 1.095 RESID 124 (M): C 180.865 180.865 179.012 1.853 RESID 124 (M): CA 60.684 60.684 59.134 1.550 RESID 124 (M): CB 33.141 33.141 31.977 1.165 RESID 124 (M): H 7.726 7.726 8.059 -0.333 RESID 125 (I): HA 3.729 3.729 4.047 -0.318 RESID 125 (I): C 177.341 177.341 177.865 -0.524 RESID 125 (I): CA 63.801 63.801 63.595 0.206 RESID 125 (I): CB 35.565 35.565 37.040 -1.475 RESID 126 (R): N 118.555 118.555 119.543 -0.988 RESID 126 (R): C 179.164 179.164 179.035 0.129 RESID 126 (R): CA 59.924 59.924 59.069 0.855 RESID 126 (R): CB 29.865 29.865 30.343 -0.478 RESID 126 (R): H 8.380 8.380 7.974 0.406 RESID 127 (E): HA 3.925 3.925 4.352 -0.427 RESID 127 (E): CA 59.057 59.057 58.118 0.939 RESID 127 (E): CB 30.828 30.828 30.038 0.790 RESID 128 (A): N 116.764 116.764 120.072 -3.308 RESID 128 (A): HA 4.417 4.417 4.278 0.139 RESID 128 (A): C 177.885 177.885 176.226 1.659 RESID 128 (A): CA 51.955 51.955 52.137 -0.182 RESID 128 (A): CB 22.567 22.567 19.633 2.934 RESID 128 (A): H 7.152 7.152 7.674 -0.522 RESID 129 (D): N 117.762 117.762 117.561 0.201 RESID 129 (D): HA 4.477 4.477 5.148 -0.671 RESID 129 (D): C 175.935 175.935 176.431 -0.496 RESID 129 (D): CA 54.515 54.515 52.234 2.280 RESID 129 (D): CB 40.745 40.745 43.363 -2.618 RESID 129 (D): H 8.007 8.007 7.429 0.578 RESID 130 (I): N 128.249 128.249 123.426 4.823 RESID 130 (I): HA 3.864 3.864 3.977 -0.113 RESID 130 (I): C 177.764 177.764 177.287 0.477 RESID 130 (I): CA 63.548 63.548 62.728 0.820 RESID 130 (I): CB 38.648 38.648 37.992 0.656 RESID 130 (I): H 8.412 8.412 8.141 0.271 RESID 131 (D): N 116.430 116.430 116.291 0.139 RESID 131 (D): HA 4.534 4.534 4.690 -0.156 RESID 131 (D): C 178.313 178.313 177.082 1.231 RESID 131 (D): CA 53.884 53.884 54.651 -0.767 RESID 131 (D): CB 39.962 39.962 41.513 -1.551 RESID 131 (D): H 8.254 8.254 7.998 0.256 RESID 132 (G): N 108.460 108.460 109.907 -1.447 RESID 132 (G): C 175.211 175.211 174.476 0.735 RESID 132 (G): CA 47.603 47.603 45.832 1.771 RESID 132 (G): H 7.547 7.547 7.992 -0.445 RESID 133 (D): N 120.909 120.909 119.989 0.920 RESID 133 (D): HA 4.463 4.463 4.597 -0.134 RESID 133 (D): C 177.691 177.691 177.582 0.109 RESID 133 (D): CA 53.814 53.814 53.308 0.506 RESID 133 (D): CB 40.298 40.298 41.680 -1.382 RESID 133 (D): H 8.339 8.339 8.573 -0.234 RESID 134 (G): N 112.704 112.704 108.468 4.236 RESID 134 (G): C 172.722 172.722 173.417 -0.695 RESID 134 (G): CA 46.037 46.037 44.976 1.061 RESID 134 (G): H 10.396 10.396 8.837 1.559 RESID 135 (Q): N 114.799 114.799 119.282 -4.483 RESID 135 (Q): HA 4.864 4.864 5.061 -0.197 RESID 135 (Q): C 174.760 174.760 175.136 -0.376 RESID 135 (Q): CA 53.321 53.321 54.541 -1.220 RESID 135 (Q): CB 32.065 32.065 32.523 -0.458 RESID 135 (Q): H 7.975 7.975 8.536 -0.561 RESID 136 (V): N 125.364 125.364 126.610 -1.246 RESID 136 (V): HA 5.208 5.208 4.599 0.609 RESID 136 (V): C 175.831 175.831 175.176 0.655 RESID 136 (V): CA 61.817 61.817 61.644 0.173 RESID 136 (V): CB 33.674 33.674 33.210 0.464 RESID 136 (V): H 9.169 9.169 8.970 0.199 RESID 137 (N): N 129.155 129.155 125.665 3.490 RESID 137 (N): C 174.737 174.737 175.432 -0.695 RESID 137 (N): CA 51.351 51.351 50.601 0.750 RESID 137 (N): CB 38.323 38.323 40.761 -2.438 RESID 137 (N): H 9.652 9.652 8.254 1.398 RESID 138 (Y): N 118.504 118.504 121.533 -3.029 RESID 138 (Y): HA 3.279 3.279 3.752 -0.473 RESID 138 (Y): C 176.174 176.174 177.314 -1.140 RESID 138 (Y): CA 62.574 62.574 61.329 1.245 RESID 138 (Y): CB 37.730 37.730 37.805 -0.075 RESID 138 (Y): H 8.460 8.460 8.395 0.065 RESID 139 (E): N 118.644 118.644 117.333 1.311 RESID 139 (E): HA 3.548 3.548 3.732 -0.184 RESID 139 (E): C 180.265 180.265 178.527 1.738 RESID 139 (E): CA 60.486 60.486 59.870 0.616 RESID 139 (E): CB 28.991 28.991 28.418 0.573 RESID 139 (E): H 8.136 8.136 8.895 -0.759 RESID 140 (E): N 120.030 120.030 116.872 3.158 RESID 140 (E): HA 3.888 3.888 4.092 -0.204 RESID 140 (E): C 179.627 179.627 177.959 1.668 RESID 140 (E): CA 58.677 58.677 57.789 0.888 RESID 140 (E): CB 29.727 29.727 29.411 0.316 RESID 140 (E): H 8.798 8.798 8.425 0.373 RESID 141 (F): N 123.154 123.154 121.506 1.648 RESID 141 (F): HA 3.697 3.697 3.998 -0.301 RESID 141 (F): C 176.952 176.952 177.923 -0.971 RESID 141 (F): CA 62.052 62.052 60.643 1.409 RESID 141 (F): CB 40.131 40.131 39.918 0.213 RESID 141 (F): H 8.633 8.633 7.699 0.934 RESID 142 (V): N 120.046 120.046 116.608 3.438 RESID 142 (V): HA 2.956 2.956 3.539 -0.583 RESID 142 (V): C 179.627 179.627 177.327 2.300 RESID 142 (V): CA 67.243 67.243 65.670 1.573 RESID 142 (V): CB 31.140 31.140 31.161 -0.021 RESID 142 (V): H 8.894 8.894 8.441 0.453 RESID 143 (Q): N 118.996 118.996 120.472 -1.476 RESID 143 (Q): HA 3.776 3.776 3.954 -0.178 RESID 143 (Q): C 178.443 178.443 177.836 0.607 RESID 143 (Q): CA 59.129 59.129 58.294 0.835 RESID 143 (Q): CB 27.743 27.743 28.190 -0.447 RESID 143 (Q): H 7.627 7.627 7.865 -0.238 RESID 144 (M): N 116.361 116.361 117.757 -1.396 RESID 144 (M): HA 4.169 4.169 4.089 0.080 RESID 144 (M): C 178.418 178.418 177.020 1.398 RESID 144 (M): CA 56.137 56.137 57.556 -1.419 RESID 144 (M): CB 31.095 31.095 32.266 -1.171 RESID 144 (M): H 7.179 7.179 7.228 -0.049 RESID 145 (M): N 115.373 115.373 117.017 -1.644 RESID 145 (M): HA 4.334 4.334 4.546 -0.212 RESID 145 (M): C 177.217 177.217 175.847 1.370 RESID 145 (M): CA 55.296 55.296 54.132 1.164 RESID 145 (M): CB 34.458 34.458 33.591 0.867 RESID 145 (M): H 7.776 7.776 7.808 -0.032 RESID 146 (T): N 107.988 107.988 111.982 -3.994 RESID 146 (T): HA 4.239 4.239 4.450 -0.211 RESID 146 (T): C 175.378 175.378 174.872 0.506 RESID 146 (T): CA 61.625 61.625 60.885 0.741 RESID 146 (T): CB 70.817 70.817 68.435 2.382 RESID 146 (T): H 7.736 7.736 7.676 0.060 RESID 147 (G): N 110.157 110.157 109.915 0.242 RESID 147 (G): C 174.046 174.046 174.387 -0.341 RESID 147 (G): CA 45.544 45.544 44.829 0.715 RESID 147 (G): H 7.793 7.793 8.123 -0.330 RESID 150 (T): HA 4.239 4.239 4.329 -0.090 RESID 150 (T): C 174.397 174.397 174.511 -0.114 RESID 150 (T): CA 61.260 61.260 62.413 -1.153 RESID 150 (T): CB 70.358 70.358 69.143 1.215 RESID 151 (A): N 126.304 126.304 122.932 3.372 RESID 151 (A): HA 4.288 4.288 4.427 -0.139 RESID 151 (A): C 177.678 177.678 177.308 0.370 RESID 151 (A): CA 52.148 52.148 51.734 0.414 RESID 151 (A): CB 19.419 19.419 19.802 -0.383 RESID 151 (A): H 8.618 8.618 6.925 1.693 RESID 152 (A): N 123.861 123.861 121.259 2.602 RESID 152 (A): HA 4.118 4.118 4.340 -0.222 RESID 152 (A): C 178.823 178.823 178.322 0.501 RESID 152 (A): CA 53.494 53.494 51.510 1.984 RESID 152 (A): CB 18.757 18.757 18.266 0.491 RESID 152 (A): H 8.354 8.354 8.696 -0.342 RESID 153 (G): N 109.984 109.984 107.458 2.526 RESID 153 (G): C 174.389 174.389 175.647 -1.258 RESID 153 (G): CA 45.131 45.131 47.139 -2.008 RESID 153 (G): H 9.028 9.028 8.230 0.798 RESID 154 (S): N 113.934 113.934 118.273 -4.339 RESID 154 (S): HA 4.255 4.255 3.978 0.277 RESID 154 (S): C 177.929 177.929 176.869 1.060 RESID 154 (S): CA 59.379 59.379 61.709 -2.330 RESID 154 (S): CB 64.090 64.090 62.749 1.341 RESID 154 (S): H 7.962 7.962 8.154 -0.192 RESID 155 (G): N 115.337 115.337 108.956 6.381 RESID 155 (G): C 175.891 175.891 175.437 0.454 RESID 155 (G): CA 47.646 47.646 46.709 0.937 RESID 155 (G): H 9.451 9.451 7.704 1.747 RESID 156 (W): N 119.600 119.600 121.954 -2.354 RESID 156 (W): HA 4.271 4.271 4.263 0.008 RESID 156 (W): C 178.947 178.947 179.074 -0.127 RESID 156 (W): CA 60.164 60.164 60.520 -0.356 RESID 156 (W): CB 29.603 29.603 29.076 0.527 RESID 156 (W): H 8.542 8.542 7.335 1.207 RESID 157 (R): N 118.583 118.583 119.582 -0.999 RESID 157 (R): HA 3.982 3.982 3.915 0.067 RESID 157 (R): C 177.894 177.894 178.543 -0.649 RESID 157 (R): CA 59.338 59.338 60.501 -1.163 RESID 157 (R): CB 30.057 30.057 30.223 -0.166 RESID 157 (R): H 7.747 7.747 8.636 -0.889 RESID 158 (K): N 117.033 117.033 120.461 -3.428 RESID 158 (K): HA 3.943 3.943 4.178 -0.235 RESID 158 (K): C 176.973 176.973 179.116 -2.143 RESID 158 (K): CA 60.374 60.374 59.753 0.621 RESID 158 (K): CB 32.291 32.291 32.366 -0.075 RESID 158 (K): H 7.529 7.529 8.120 -0.591 RESID 159 (I): N 116.553 116.553 120.523 -3.970 RESID 159 (I): HA 3.544 3.544 3.753 -0.209 RESID 159 (I): C 176.894 176.894 177.286 -0.392 RESID 159 (I): CA 65.516 65.516 65.076 0.440 RESID 159 (I): CB 37.804 37.804 38.029 -0.225 RESID 159 (I): H 7.348 7.348 8.249 -0.901 RESID 160 (K): N 119.278 119.278 120.017 -0.739 RESID 160 (K): HA 4.039 4.039 4.362 -0.323 RESID 160 (K): C 178.566 178.566 179.489 -0.923 RESID 160 (K): CA 60.374 60.374 60.012 0.362 RESID 160 (K): CB 32.818 32.818 32.683 0.135 RESID 160 (K): H 8.225 8.225 8.101 0.124 RESID 161 (L): N 117.056 117.056 120.189 -3.133 RESID 161 (L): HA 4.060 4.060 4.152 -0.092 RESID 161 (L): C 178.977 178.977 179.080 -0.103 RESID 161 (L): CA 58.024 58.024 58.273 -0.249 RESID 161 (L): CB 41.982 41.982 41.891 0.091 RESID 161 (L): H 8.057 8.057 8.491 -0.434 RESID 162 (A): N 121.814 121.814 122.561 -0.747 RESID 162 (A): HA 4.092 4.092 4.396 -0.304 RESID 162 (A): C 178.374 178.374 179.787 -1.413 RESID 162 (A): CA 55.790 55.790 55.354 0.436 RESID 162 (A): CB 18.325 18.325 18.707 -0.382 RESID 162 (A): H 8.170 8.170 8.422 -0.252 RESID 163 (V): N 115.449 115.449 116.665 -1.216 RESID 163 (V): HA 3.618 3.618 3.871 -0.253 RESID 163 (V): C 178.362 178.362 177.513 0.849 RESID 163 (V): CA 66.272 66.272 65.098 1.174 RESID 163 (V): CB 32.037 32.037 30.777 1.260 RESID 163 (V): H 8.499 8.499 8.162 0.337 RESID 164 (R): N 115.775 115.775 121.517 -5.742 RESID 164 (R): HA 4.197 4.197 4.334 -0.137 RESID 164 (R): C 178.938 178.938 179.126 -0.188 RESID 164 (R): CA 57.683 57.683 59.080 -1.397 RESID 164 (R): CB 29.834 29.834 30.450 -0.615 RESID 164 (R): H 8.165 8.165 8.288 -0.123 RESID 165 (G): N 105.570 105.570 106.860 -1.290 RESID 165 (G): C 173.134 173.134 175.042 -1.908 RESID 165 (G): CA 46.742 46.742 46.219 0.523 RESID 165 (G): H 8.455 8.455 8.393 0.062 RESID 166 (A): N 120.648 120.648 122.507 -1.859 RESID 166 (A): HA 4.342 4.342 4.397 -0.055 RESID 166 (A): C 176.155 176.155 177.647 -1.492 RESID 166 (A): CA 51.773 51.773 54.135 -2.362 RESID 166 (A): CB 19.478 19.478 19.053 0.425 RESID 166 (A): H 7.826 7.826 8.051 -0.225 RESID 167 (Q): N 117.315 117.315 116.707 0.608 RESID 167 (Q): HA 4.277 4.277 4.529 -0.252 RESID 167 (Q): C 175.571 175.571 175.459 0.112 RESID 167 (Q): CA 55.927 55.927 54.617 1.310 RESID 167 (Q): CB 30.185 30.185 30.988 -0.803 RESID 167 (Q): H 7.498 7.498 7.499 -0.001 RESID 168 (A): N 126.706 126.706 121.160 5.546 RESID 168 (A): HA 4.279 4.279 4.352 -0.073 RESID 168 (A): C 177.227 177.227 177.716 -0.489 RESID 168 (A): CA 52.066 52.066 53.396 -1.330 RESID 168 (A): CB 19.706 19.706 19.512 0.194 RESID 168 (A): H 8.534 8.534 8.444 0.090 N HA C CA CB H RESID 10 (A): -2.291 0.018 1.753 0.315 0.208 -0.229 RESID 11 (E): 0.830 0.107 0.742 0.106 0.572 -0.737 RESID 12 (F): 0.771 0.525 0.673 0.239 0.159 1.057 RESID 13 (K): 3.575 -0.111 -0.007 0.222 -0.395 0.724 RESID 14 (E): 1.647 -0.158 0.854 0.697 -0.166 -0.343 RESID 15 (A): -0.526 -0.108 -1.316 -0.141 -0.179 -0.256 RESID 16 (F): 1.456 -0.385 0.619 2.211 -0.770 0.465 RESID 17 (S): -4.495 0.053 -1.338 -0.427 -0.165 -0.521 RESID 18 (L): 2.766 -0.233 -0.553 0.129 -0.291 -0.420 RESID 19 (F): -3.094 ----- 0.711 -1.175 1.526 0.075 RESID 22 (D): ----- -0.102 ----- -0.816 -1.092 ----- RESID 23 (G): -1.044 ----- -0.291 1.036 ----- -0.169 RESID 24 (D): 0.692 -0.064 -0.417 0.372 -0.591 0.309 RESID 25 (G): 4.768 ----- 0.145 0.368 ----- 2.502 RESID 26 (T): -0.151 0.299 0.172 -1.800 1.154 -0.089 RESID 27 (I): 2.961 0.089 1.214 0.858 -1.604 1.312 RESID 28 (T): -3.900 0.045 0.346 -0.387 1.587 0.083 RESID 29 (T): -4.715 0.210 1.122 -0.205 -0.671 0.273 RESID 30 (K): -0.743 0.134 1.438 -0.689 0.291 -0.106 RESID 31 (E): 2.595 0.097 0.390 -0.284 0.423 0.050 RESID 32 (L): 3.079 0.031 -0.296 0.097 2.040 1.015 RESID 33 (G): -2.938 ----- -0.689 0.845 ----- 0.346 RESID 34 (T): -0.369 -0.151 0.148 1.567 0.091 0.004 RESID 35 (V): 0.538 -0.066 0.931 -0.007 0.061 -1.026 RESID 36 (M): -1.003 ----- 0.879 1.950 -0.656 0.261 RESID 37 (R): ----- ----- ----- 0.537 1.155 ----- RESID 38 (S): ----- -0.196 -0.809 0.152 -0.033 ----- RESID 39 (L): 1.357 0.086 -0.446 0.267 1.490 -0.117 RESID 40 (G): -1.163 ----- -0.196 1.081 ----- -0.256 RESID 41 (Q): -1.058 ----- 0.043 ----- 0.386 0.438 RESID 43 (P): ----- 0.163 1.865 -0.607 -0.131 ----- RESID 44 (T): -1.648 0.156 -0.381 1.071 0.131 1.238 RESID 45 (E): -0.315 -0.039 0.210 -0.077 0.059 -0.094 RESID 46 (A): 1.169 -0.147 0.416 -0.051 -0.130 -0.122 RESID 47 (E): -3.127 -0.048 1.160 -0.535 0.498 -0.331 RESID 48 (L): 0.723 0.093 -0.602 -0.535 1.170 -0.005 RESID 49 (Q): 0.193 -0.073 0.389 -0.546 -0.260 -0.042 RESID 50 (D): -0.511 0.019 0.028 0.528 -0.331 0.075 RESID 51 (M): 0.481 0.087 0.147 -0.564 0.616 -0.129 RESID 52 (I): -0.441 -0.219 -1.064 0.821 0.487 -0.616 RESID 53 (N): 0.081 -0.124 -0.130 0.598 -0.366 0.280 RESID 54 (E): -1.423 -0.282 0.462 1.054 0.021 -0.509 RESID 55 (V): -4.334 0.149 0.946 -0.145 0.279 -0.318 RESID 56 (D): 0.712 -0.366 0.113 0.175 -0.772 0.054 RESID 57 (A): -25.345 0.070 0.455 0.356 -0.233 -0.303 RESID 58 (D): -2.508 -0.046 0.629 -1.377 -2.268 -0.017 RESID 59 (G): -1.760 ----- 0.613 2.028 ----- -0.530 RESID 60 (N): ----- -0.162 ----- ----- ----- ----- RESID 61 (G): 3.478 ----- 0.170 0.630 ----- 2.083 RESID 62 (T): -0.687 -0.162 0.976 0.062 -0.262 -0.551 RESID 63 (I): 2.818 0.108 0.394 0.652 -1.485 0.580 RESID 64 (D): 1.646 0.326 -1.039 -0.561 -0.266 -0.175 RESID 65 (F): -1.779 -0.199 -1.648 0.092 -1.262 -0.026 RESID 66 (P): ----- -0.219 1.491 1.185 -0.491 ----- RESID 67 (E): -0.779 ----- -0.099 -0.821 0.436 -0.557 RESID 68 (F): 3.962 -0.138 -0.340 0.352 1.076 1.388 RESID 69 (L): -0.090 -0.293 0.409 -0.874 -0.803 0.700 RESID 70 (T): 0.498 0.521 -0.474 0.133 -0.175 -0.644 RESID 71 (M): 0.162 -0.275 0.613 1.028 1.891 -0.032 RESID 72 (M): -0.034 -0.111 -0.217 -2.465 -1.249 0.434 RESID 73 (A): 0.560 0.039 0.581 0.183 0.238 -0.043 RESID 74 (R): -2.707 0.030 -0.287 -0.392 -0.128 -0.770 RESID 75 (K): -0.881 -0.053 0.697 -0.864 0.214 -0.318 RESID 76 (M): -2.651 ----- ----- ----- ----- 0.155 RESID 78 (D): ----- 0.149 -0.489 -0.076 0.529 ----- RESID 79 (T): 2.473 -0.107 -0.737 -0.712 0.413 -0.395 RESID 80 (D): 1.350 -0.198 -0.169 0.541 -1.806 0.092 RESID 81 (S): 3.051 -0.718 -0.376 0.059 -0.271 -0.051 RESID 82 (E): 0.996 0.119 -0.211 -0.644 0.115 -0.159 RESID 83 (E): 0.860 0.028 -0.437 -0.031 0.263 -0.771 RESID 84 (E): -1.292 -0.025 0.593 0.518 0.332 0.543 RESID 85 (I): 0.765 -0.122 -0.864 0.985 0.607 -0.438 RESID 86 (R): 2.653 0.396 0.389 0.591 0.229 0.218 RESID 87 (E): -0.661 0.234 -0.164 -0.152 -0.165 0.034 RESID 88 (A): -1.746 0.363 -0.115 -0.019 -0.395 -0.168 RESID 89 (F): -1.296 ----- -1.291 2.198 0.055 0.972 RESID 90 (R): -2.655 -0.003 0.989 0.362 -0.511 -0.027 RESID 91 (V): 1.415 -0.324 1.012 1.413 0.205 -0.109 RESID 92 (F): 1.138 0.047 1.407 -0.993 -0.274 0.413 RESID 93 (D): -0.692 -0.255 0.653 -1.224 -1.413 0.636 RESID 94 (K): 0.781 ----- 0.229 0.341 -1.543 -0.644 RESID 95 (D): -1.981 ----- 0.331 -1.337 -0.793 0.247 RESID 96 (G): 1.765 ----- -0.138 1.432 ----- -0.198 RESID 97 (N): 1.015 0.099 -0.624 -0.950 -1.378 -0.187 RESID 98 (G): 5.053 ----- -0.312 0.062 ----- 1.808 RESID 99 (Y): -2.720 -0.116 0.134 -1.454 1.343 -0.968 RESID 100 (I): 1.596 0.184 -0.464 -0.201 -0.520 0.866 RESID 101 (S): 1.509 -0.599 -0.083 -0.147 1.431 0.128 RESID 102 (A): -1.539 -0.425 0.216 1.181 -0.416 0.364 RESID 103 (A): -3.205 0.259 2.405 0.153 0.050 0.052 RESID 104 (E): 0.927 -0.074 0.633 -0.333 -0.061 -0.615 RESID 105 (L): 2.273 -0.016 0.178 -0.134 0.234 1.029 RESID 106 (R): 0.790 -0.137 0.161 0.676 0.746 0.451 RESID 107 (H): 0.406 -0.212 -0.740 2.096 1.117 -0.463 RESID 108 (V): -2.579 -0.376 -0.322 0.283 0.086 -0.525 RESID 109 (M): -2.904 ----- 0.934 -2.304 -3.636 -0.319 RESID 110 (T): 1.239 -0.152 1.034 0.499 0.189 0.398 RESID 111 (N): 2.931 -0.103 -0.256 -0.037 -1.207 -0.105 RESID 112 (L): 1.744 0.085 -0.912 -0.488 -0.057 0.379 RESID 113 (G): 0.850 ----- -0.890 0.838 ----- -0.014 RESID 114 (E): -0.584 -0.083 -0.588 -1.793 0.814 0.035 RESID 115 (K): 3.744 -0.259 -0.030 -0.021 -2.042 0.306 RESID 116 (L): 5.636 -0.121 3.072 0.154 1.280 -0.147 RESID 117 (T): -0.811 0.124 0.549 0.285 0.605 1.298 RESID 118 (D): -1.305 -0.133 ----- ----- ----- 0.223 RESID 119 (E): 2.571 ----- 0.433 -1.191 -0.146 0.139 RESID 120 (E): 0.754 0.009 1.486 0.043 1.477 0.053 RESID 121 (V): 1.824 -0.056 -0.656 0.339 -0.258 0.656 RESID 122 (D): 1.901 0.037 0.786 0.371 -0.466 -0.022 RESID 123 (E): -1.090 -0.035 -0.144 0.325 -0.121 0.243 RESID 124 (M): 1.095 ----- 1.853 1.550 1.165 -0.333 RESID 125 (I): ----- -0.318 -0.524 0.206 -1.475 ----- RESID 126 (R): -0.988 ----- 0.129 0.855 -0.478 0.406 RESID 127 (E): ----- -0.427 ----- 0.939 0.790 ----- RESID 128 (A): -3.308 0.139 1.659 -0.182 2.934 -0.522 RESID 129 (D): 0.201 -0.671 -0.496 2.280 -2.618 0.578 RESID 130 (I): 4.823 -0.113 0.477 0.820 0.656 0.271 RESID 131 (D): 0.139 -0.156 1.231 -0.767 -1.551 0.256 RESID 132 (G): -1.447 ----- 0.735 1.771 ----- -0.445 RESID 133 (D): 0.920 -0.134 0.109 0.506 -1.382 -0.234 RESID 134 (G): 4.236 ----- -0.695 1.061 ----- 1.559 RESID 135 (Q): -4.483 -0.197 -0.376 -1.220 -0.458 -0.561 RESID 136 (V): -1.246 0.609 0.655 0.173 0.464 0.199 RESID 137 (N): 3.490 ----- -0.695 0.750 -2.438 1.398 RESID 138 (Y): -3.029 -0.473 -1.140 1.245 -0.075 0.065 RESID 139 (E): 1.311 -0.184 1.738 0.616 0.573 -0.759 RESID 140 (E): 3.158 -0.204 1.668 0.888 0.316 0.373 RESID 141 (F): 1.648 -0.301 -0.971 1.409 0.213 0.934 RESID 142 (V): 3.438 -0.583 2.300 1.573 -0.021 0.453 RESID 143 (Q): -1.476 -0.178 0.607 0.835 -0.447 -0.238 RESID 144 (M): -1.396 0.080 1.398 -1.419 -1.171 -0.049 RESID 145 (M): -1.644 -0.212 1.370 1.164 0.867 -0.032 RESID 146 (T): -3.994 -0.211 0.506 0.741 2.382 0.060 RESID 147 (G): 0.242 ----- -0.341 0.715 ----- -0.330 RESID 150 (T): ----- -0.090 -0.114 -1.153 1.215 ----- RESID 151 (A): 3.372 -0.139 0.370 0.414 -0.383 1.693 RESID 152 (A): 2.602 -0.222 0.501 1.984 0.491 -0.342 RESID 153 (G): 2.526 ----- -1.258 -2.008 ----- 0.798 RESID 154 (S): -4.339 0.277 1.060 -2.330 1.341 -0.192 RESID 155 (G): 6.381 ----- 0.454 0.937 ----- 1.747 RESID 156 (W): -2.354 0.008 -0.127 -0.356 0.527 1.207 RESID 157 (R): -0.999 0.067 -0.649 -1.163 -0.166 -0.889 RESID 158 (K): -3.428 -0.235 -2.143 0.621 -0.075 -0.591 RESID 159 (I): -3.970 -0.209 -0.392 0.440 -0.225 -0.901 RESID 160 (K): -0.739 -0.323 -0.923 0.362 0.135 0.124 RESID 161 (L): -3.133 -0.092 -0.103 -0.249 0.091 -0.434 RESID 162 (A): -0.747 -0.304 -1.413 0.436 -0.382 -0.252 RESID 163 (V): -1.216 -0.253 0.849 1.174 1.260 0.337 RESID 164 (R): -5.742 -0.137 -0.188 -1.397 -0.615 -0.123 RESID 165 (G): -1.290 ----- -1.908 0.523 ----- 0.062 RESID 166 (A): -1.859 -0.055 -1.492 -2.362 0.425 -0.225 RESID 167 (Q): 0.608 -0.252 0.112 1.310 -0.803 -0.001 RESID 168 (A): 5.546 -0.073 -0.489 -1.330 0.194 0.090 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 144 Average Difference: 0.135 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 137 Average Difference: 0.035 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 148 Average Difference: -0.155 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 150 Average Difference: -0.165 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 136 Average Difference: 0.022 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 144 Average Difference: -0.105 +/- 0.630 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 120.288 -3.555 RESID 9 (I): HA 3.757 3.757 4.143 -0.386 RESID 9 (I): C 177.828 177.828 176.981 0.847 RESID 9 (I): CA 65.604 65.604 62.173 3.431 RESID 9 (I): CB 37.598 37.598 37.865 -0.267 RESID 9 (I): H 7.366 7.366 8.054 -0.688 RESID 10 (A): N 121.080 121.080 124.609 -3.529 RESID 10 (A): HA 4.075 4.075 4.038 0.037 RESID 10 (A): C 180.921 180.921 178.883 2.038 RESID 10 (A): CA 55.603 55.603 55.380 0.223 RESID 10 (A): CB 17.984 17.984 17.585 0.399 RESID 10 (A): H 8.039 8.039 8.298 -0.259 RESID 11 (E): N 119.580 119.580 117.890 1.690 RESID 11 (E): HA 4.089 4.089 3.890 0.199 RESID 11 (E): C 179.561 179.561 178.628 0.933 RESID 11 (E): CA 59.885 59.885 58.907 0.978 RESID 11 (E): CB 29.463 29.463 28.534 0.929 RESID 11 (E): H 7.741 7.741 8.662 -0.921 RESID 12 (F): N 118.509 118.509 119.101 -0.592 RESID 12 (F): HA 4.826 4.826 4.187 0.639 RESID 12 (F): C 179.000 179.000 178.354 0.646 RESID 12 (F): CA 60.164 60.164 59.325 0.839 RESID 12 (F): CB 38.110 38.110 38.095 0.015 RESID 12 (F): H 8.470 8.470 6.858 1.612 RESID 13 (K): N 123.523 123.523 120.143 3.380 RESID 13 (K): HA 4.026 4.026 4.145 -0.119 RESID 13 (K): C 179.260 179.260 179.128 0.132 RESID 13 (K): CA 60.164 60.164 60.017 0.147 RESID 13 (K): CB 31.833 31.833 32.278 -0.445 RESID 13 (K): H 9.171 9.171 8.405 0.766 RESID 14 (E): N 120.415 120.415 118.933 1.482 RESID 14 (E): HA 4.095 4.095 4.141 -0.046 RESID 14 (E): C 179.851 179.851 179.010 0.841 RESID 14 (E): CA 59.586 59.586 59.486 0.100 RESID 14 (E): CB 29.561 29.561 29.288 0.273 RESID 14 (E): H 7.822 7.822 8.238 -0.416 RESID 15 (A): N 122.143 122.143 123.331 -1.188 RESID 15 (A): HA 4.130 4.130 4.138 -0.008 RESID 15 (A): C 178.222 178.222 179.938 -1.716 RESID 15 (A): CA 55.190 55.190 55.095 0.095 RESID 15 (A): CB 18.502 18.502 18.505 -0.003 RESID 15 (A): H 8.244 8.244 8.027 0.217 RESID 16 (F): N 119.809 119.809 116.939 2.870 RESID 16 (F): HA 4.012 4.012 4.499 -0.487 RESID 16 (F): C 177.444 177.444 177.691 -0.247 RESID 16 (F): CA 62.064 62.064 60.174 1.890 RESID 16 (F): CB 39.432 39.432 38.563 0.869 RESID 16 (F): H 8.891 8.891 8.293 0.598 RESID 17 (S): N 112.631 112.631 116.139 -3.508 RESID 17 (S): HA 4.034 4.034 4.208 -0.174 RESID 17 (S): C 174.675 174.675 176.406 -1.731 RESID 17 (S): CA 61.507 61.507 61.772 -0.265 RESID 17 (S): CB 63.414 63.414 63.594 -0.180 RESID 17 (S): H 7.910 7.910 8.408 -0.498 RESID 18 (L): N 120.614 120.614 117.328 3.286 RESID 18 (L): HA 4.012 4.012 4.334 -0.322 RESID 18 (L): C 177.366 177.366 178.022 -0.656 RESID 18 (L): CA 57.386 57.386 57.186 0.200 RESID 18 (L): CB 41.595 41.595 41.944 -0.349 RESID 18 (L): H 7.423 7.423 7.984 -0.561 RESID 19 (F): N 114.602 114.602 119.109 -4.507 RESID 19 (F): C 176.961 176.961 176.105 0.856 RESID 19 (F): CA 59.484 59.484 60.629 -1.145 RESID 19 (F): CB 40.769 40.769 40.026 0.743 RESID 19 (F): H 7.254 7.254 7.469 -0.215 RESID 22 (D): HA 4.575 4.575 4.545 0.030 RESID 22 (D): CA 52.648 52.648 54.082 -1.434 RESID 22 (D): CB 40.010 40.010 40.083 -0.073 RESID 23 (G): N 108.244 108.244 109.154 -0.910 RESID 23 (G): C 175.188 175.188 174.857 0.331 RESID 23 (G): CA 47.403 47.403 46.318 1.085 RESID 23 (G): H 7.555 7.555 7.980 -0.425 RESID 24 (D): N 120.667 120.667 118.775 1.892 RESID 24 (D): HA 4.469 4.469 4.632 -0.163 RESID 24 (D): C 177.457 177.457 177.044 0.413 RESID 24 (D): CA 53.792 53.792 52.996 0.796 RESID 24 (D): CB 40.516 40.516 41.187 -0.671 RESID 24 (D): H 8.397 8.397 7.884 0.513 RESID 25 (G): N 112.989 112.989 108.456 4.533 RESID 25 (G): C 173.639 173.639 173.462 0.177 RESID 25 (G): CA 45.501 45.501 45.084 0.417 RESID 25 (G): H 10.592 10.592 8.460 2.132 RESID 26 (T): N 112.948 112.948 113.691 -0.743 RESID 26 (T): HA 5.282 5.282 5.034 0.248 RESID 26 (T): C 172.853 172.853 173.049 -0.196 RESID 26 (T): CA 59.817 59.817 60.353 -0.536 RESID 26 (T): CB 72.465 72.465 71.558 0.907 RESID 26 (T): H 8.121 8.121 8.037 0.084 RESID 27 (I): N 127.195 127.195 124.532 2.663 RESID 27 (I): HA 4.913 4.913 4.661 0.252 RESID 27 (I): C 176.091 176.091 175.096 0.995 RESID 27 (I): CA 60.765 60.765 60.120 0.645 RESID 27 (I): CB 39.705 39.705 41.826 -2.121 RESID 27 (I): H 9.867 9.867 8.404 1.463 RESID 28 (T): N 116.655 116.655 121.290 -4.635 RESID 28 (T): HA 4.790 4.790 4.680 0.110 RESID 28 (T): C 176.696 176.696 176.163 0.533 RESID 28 (T): CA 59.590 59.590 61.434 -1.844 RESID 28 (T): CB 72.457 72.457 70.424 2.033 RESID 28 (T): H 8.457 8.457 8.431 0.026 RESID 29 (T): N 111.878 111.878 117.604 -5.726 RESID 29 (T): HA 4.188 4.188 3.914 0.274 RESID 29 (T): C 177.399 177.399 176.134 1.265 RESID 29 (T): CA 66.386 66.386 67.175 -0.789 RESID 29 (T): CB 67.726 67.726 68.405 -0.679 RESID 29 (T): H 9.211 9.211 8.967 0.244 RESID 30 (K): N 121.140 121.140 121.382 -0.242 RESID 30 (K): HA 4.077 4.077 3.863 0.214 RESID 30 (K): C 179.793 179.793 178.711 1.082 RESID 30 (K): CA 59.292 59.292 59.585 -0.293 RESID 30 (K): CB 32.447 32.447 32.064 0.383 RESID 30 (K): H 7.580 7.580 8.486 -0.906 RESID 31 (E): N 121.865 121.865 119.013 2.852 RESID 31 (E): HA 3.994 3.994 4.059 -0.065 RESID 31 (E): C 179.355 179.355 178.593 0.762 RESID 31 (E): CA 59.633 59.633 60.227 -0.594 RESID 31 (E): CB 29.852 29.852 29.549 0.303 RESID 31 (E): H 7.708 7.708 8.194 -0.486 RESID 32 (L): N 120.597 120.597 117.367 3.230 RESID 32 (L): HA 4.116 4.116 4.241 -0.125 RESID 32 (L): C 178.885 178.885 179.247 -0.362 RESID 32 (L): CA 58.361 58.361 58.136 0.225 RESID 32 (L): CB 43.036 43.036 41.359 1.677 RESID 32 (L): H 8.688 8.688 7.741 0.947 RESID 33 (G): N 104.837 104.837 108.446 -3.609 RESID 33 (G): C 175.123 175.123 175.836 -0.713 RESID 33 (G): CA 48.247 48.247 47.557 0.690 RESID 33 (G): H 8.694 8.694 8.536 0.158 RESID 34 (T): N 117.631 117.631 119.312 -1.681 RESID 34 (T): HA 3.899 3.899 3.993 -0.094 RESID 34 (T): C 176.951 176.951 177.044 -0.093 RESID 34 (T): CA 67.234 67.234 66.574 0.660 RESID 34 (T): CB 68.863 68.863 68.475 0.388 RESID 34 (T): H 7.960 7.960 8.032 -0.072 RESID 35 (V): N 121.659 121.659 121.483 0.176 RESID 35 (V): HA 3.517 3.517 3.541 -0.024 RESID 35 (V): C 178.265 178.265 177.490 0.775 RESID 35 (V): CA 66.675 66.675 66.821 -0.146 RESID 35 (V): CB 31.293 31.293 31.012 0.281 RESID 35 (V): H 7.358 7.358 8.118 -0.760 RESID 36 (M): N 117.456 117.456 117.677 -0.221 RESID 36 (M): C 179.088 179.088 178.662 0.426 RESID 36 (M): CA 60.477 60.477 58.450 2.027 RESID 36 (M): CB 32.443 32.443 32.796 -0.353 RESID 36 (M): H 8.194 8.194 7.868 0.326 RESID 37 (R): CA 59.147 59.147 59.049 0.098 RESID 37 (R): CB 30.350 30.350 29.924 0.426 RESID 38 (S): HA 4.085 4.085 4.342 -0.257 RESID 38 (S): C 173.788 173.788 174.933 -1.145 RESID 38 (S): CA 61.617 61.617 61.415 0.202 RESID 38 (S): CB 62.943 62.943 63.015 -0.072 RESID 39 (L): N 119.003 119.003 119.131 -0.128 RESID 39 (L): HA 4.494 4.494 4.437 0.057 RESID 39 (L): C 176.470 176.470 177.607 -1.137 RESID 39 (L): CA 53.679 53.679 53.316 0.363 RESID 39 (L): CB 41.514 41.514 40.123 1.391 RESID 39 (L): H 7.230 7.230 7.520 -0.290 RESID 40 (G): N 105.026 105.026 107.296 -2.270 RESID 40 (G): C 174.322 174.322 174.849 -0.527 RESID 40 (G): CA 46.215 46.215 45.081 1.134 RESID 40 (G): H 7.698 7.698 8.034 -0.336 RESID 41 (Q): N 117.929 117.929 120.168 -2.239 RESID 41 (Q): C 174.557 174.557 174.655 -0.098 RESID 41 (Q): CB 30.844 30.844 29.434 1.410 RESID 41 (Q): H 7.866 7.866 8.133 -0.267 RESID 43 (P): HA 4.736 4.736 4.573 0.163 RESID 43 (P): C 177.805 177.805 176.259 1.546 RESID 43 (P): CA 62.505 62.505 63.031 -0.526 RESID 43 (P): CB 32.162 32.162 33.043 -0.881 RESID 44 (T): N 113.167 113.167 112.455 0.712 RESID 44 (T): HA 4.684 4.684 4.550 0.134 RESID 44 (T): C 175.139 175.139 175.969 -0.830 RESID 44 (T): CA 60.556 60.556 59.090 1.466 RESID 44 (T): CB 71.064 71.064 71.199 -0.135 RESID 44 (T): H 8.798 8.798 7.824 0.974 RESID 45 (E): N 120.673 120.673 120.979 -0.306 RESID 45 (E): HA 3.991 3.991 3.937 0.054 RESID 45 (E): C 178.940 178.940 178.916 0.024 RESID 45 (E): CA 59.901 59.901 60.221 -0.320 RESID 45 (E): CB 29.029 29.029 29.088 -0.059 RESID 45 (E): H 8.812 8.812 8.921 -0.109 RESID 46 (A): N 120.576 120.576 120.226 0.350 RESID 46 (A): HA 3.967 3.967 4.114 -0.147 RESID 46 (A): C 180.290 180.290 179.972 0.318 RESID 46 (A): CA 54.919 54.919 55.060 -0.141 RESID 46 (A): CB 18.161 18.161 18.250 -0.089 RESID 46 (A): H 8.276 8.276 8.416 -0.140 RESID 47 (E): N 116.104 116.104 119.484 -3.380 RESID 47 (E): HA 4.000 4.000 4.064 -0.064 RESID 47 (E): C 180.224 180.224 178.807 1.417 RESID 47 (E): CA 58.931 58.931 59.206 -0.275 RESID 47 (E): CB 29.989 29.989 29.313 0.676 RESID 47 (E): H 7.425 7.425 7.681 -0.256 RESID 48 (L): N 120.425 120.425 119.511 0.914 RESID 48 (L): HA 4.050 4.050 3.903 0.147 RESID 48 (L): C 178.551 178.551 179.122 -0.571 RESID 48 (L): CA 57.839 57.839 58.451 -0.612 RESID 48 (L): CB 42.569 42.569 41.422 1.147 RESID 48 (L): H 8.121 8.121 7.917 0.204 RESID 49 (Q): N 118.372 118.372 118.687 -0.315 RESID 49 (Q): HA 3.762 3.762 3.854 -0.092 RESID 49 (Q): C 178.567 178.567 178.283 0.284 RESID 49 (Q): CA 58.863 58.863 59.291 -0.428 RESID 49 (Q): CB 28.242 28.242 28.485 -0.243 RESID 49 (Q): H 8.302 8.302 8.286 0.016 RESID 50 (D): N 119.992 119.992 120.339 -0.347 RESID 50 (D): HA 4.360 4.360 4.352 0.008 RESID 50 (D): C 178.600 178.600 178.281 0.319 RESID 50 (D): CA 57.703 57.703 57.082 0.621 RESID 50 (D): CB 40.467 40.467 40.849 -0.382 RESID 50 (D): H 8.150 8.150 8.228 -0.078 RESID 51 (M): N 119.238 119.238 119.215 0.023 RESID 51 (M): HA 3.981 3.981 4.010 -0.029 RESID 51 (M): C 179.006 179.006 178.749 0.257 RESID 51 (M): CA 59.443 59.443 59.364 0.079 RESID 51 (M): CB 33.380 33.380 32.856 0.524 RESID 51 (M): H 7.844 7.844 7.937 -0.093 RESID 52 (I): N 118.161 118.161 118.052 0.109 RESID 52 (I): HA 3.478 3.478 3.590 -0.112 RESID 52 (I): C 177.847 177.847 178.579 -0.732 RESID 52 (I): CA 64.995 64.995 64.744 0.251 RESID 52 (I): CB 37.123 37.123 36.484 0.639 RESID 52 (I): H 7.686 7.686 8.264 -0.578 RESID 53 (N): N 117.884 117.884 117.649 0.235 RESID 53 (N): HA 4.365 4.365 4.419 -0.054 RESID 53 (N): C 177.515 177.515 177.681 -0.166 RESID 53 (N): CA 56.207 56.207 55.942 0.265 RESID 53 (N): CB 38.078 38.078 38.540 -0.462 RESID 53 (N): H 8.713 8.713 8.325 0.388 RESID 54 (E): N 116.178 116.178 118.601 -2.423 RESID 54 (E): HA 3.989 3.989 4.283 -0.294 RESID 54 (E): C 177.557 177.557 177.348 0.209 RESID 54 (E): CA 58.990 58.990 57.495 1.495 RESID 54 (E): CB 30.463 30.463 30.219 0.244 RESID 54 (E): H 7.530 7.530 8.000 -0.470 RESID 55 (V): N 107.164 107.164 110.884 -3.720 RESID 55 (V): HA 4.522 4.522 4.362 0.160 RESID 55 (V): C 175.602 175.602 174.667 0.935 RESID 55 (V): CA 60.352 60.352 60.830 -0.478 RESID 55 (V): CB 32.603 32.603 32.030 0.573 RESID 55 (V): H 7.175 7.175 7.542 -0.367 RESID 56 (D): N 122.126 122.126 121.298 0.828 RESID 56 (D): HA 4.599 4.599 5.130 -0.531 RESID 56 (D): C 176.182 176.182 175.846 0.336 RESID 56 (D): CA 53.806 53.806 53.529 0.278 RESID 56 (D): CB 40.270 40.270 41.399 -1.129 RESID 56 (D): H 7.569 7.569 7.417 0.152 RESID 57 (A): N 103.782 103.782 127.946 -24.164 RESID 57 (A): HA 4.180 4.180 4.144 0.036 RESID 57 (A): C 178.584 178.584 178.072 0.512 RESID 57 (A): CA 54.344 54.344 53.826 0.518 RESID 57 (A): CB 19.524 19.524 19.364 0.160 RESID 57 (A): H 8.515 8.515 8.530 -0.015 RESID 58 (D): N 113.602 113.602 116.472 -2.870 RESID 58 (D): HA 4.586 4.586 4.586 -0.000 RESID 58 (D): C 177.756 177.756 176.994 0.762 RESID 58 (D): CA 52.762 52.762 53.708 -0.946 RESID 58 (D): CB 39.678 39.678 41.242 -1.564 RESID 58 (D): H 8.130 8.130 7.750 0.380 RESID 59 (G): N 109.195 109.195 109.553 -0.358 RESID 59 (G): C 175.139 175.139 175.237 -0.098 RESID 59 (G): CA 47.264 47.264 45.987 1.277 RESID 59 (G): H 7.694 7.694 8.361 -0.667 RESID 60 (N): HA 4.605 4.605 4.548 0.057 RESID 61 (G): N 113.316 113.316 109.708 3.608 RESID 61 (G): C 173.234 173.234 173.008 0.226 RESID 61 (G): CA 45.698 45.698 44.958 0.740 RESID 61 (G): H 10.633 10.633 8.463 2.170 RESID 62 (T): N 108.892 108.892 110.819 -1.927 RESID 62 (T): HA 4.736 4.736 4.726 0.010 RESID 62 (T): C 173.091 173.091 172.924 0.167 RESID 62 (T): CA 59.617 59.617 60.008 -0.391 RESID 62 (T): CB 72.004 72.004 72.367 -0.363 RESID 62 (T): H 7.673 7.673 8.219 -0.546 RESID 63 (I): N 123.324 123.324 122.904 0.420 RESID 63 (I): HA 5.129 5.129 4.550 0.579 RESID 63 (I): C 175.652 175.652 175.321 0.331 RESID 63 (I): CA 60.486 60.486 60.523 -0.037 RESID 63 (I): CB 39.957 39.957 39.974 -0.017 RESID 63 (I): H 8.907 8.907 8.642 0.265 RESID 64 (D): N 128.253 128.253 128.742 -0.489 RESID 64 (D): HA 5.321 5.321 4.598 0.723 RESID 64 (D): C 176.431 176.431 176.649 -0.218 RESID 64 (D): CA 52.331 52.331 54.226 -1.895 RESID 64 (D): CB 42.053 42.053 42.573 -0.520 RESID 64 (D): H 8.864 8.864 9.094 -0.230 RESID 65 (F): N 118.583 118.583 121.002 -2.419 RESID 65 (F): HA 3.860 3.860 4.157 -0.297 RESID 65 (F): C 173.458 173.458 174.976 -1.518 RESID 65 (F): CA 63.799 63.799 61.319 2.479 RESID 65 (F): CB 35.880 35.880 37.343 -1.463 RESID 65 (F): H 8.962 8.962 8.633 0.329 RESID 66 (P): HA 4.118 4.118 3.644 0.474 RESID 66 (P): C 180.038 180.038 178.606 1.432 RESID 66 (P): CA 66.690 66.690 64.909 1.780 RESID 66 (P): CB 30.677 30.677 30.901 -0.224 RESID 67 (E): N 118.402 118.402 119.603 -1.201 RESID 67 (E): C 178.737 178.737 178.699 0.038 RESID 67 (E): CA 59.008 59.008 59.710 -0.702 RESID 67 (E): CB 29.685 29.685 29.161 0.524 RESID 67 (E): H 7.953 7.953 7.887 0.066 RESID 68 (F): N 123.421 123.421 119.298 4.123 RESID 68 (F): HA 3.972 3.972 4.224 -0.252 RESID 68 (F): C 177.184 177.184 177.636 -0.452 RESID 68 (F): CA 61.338 61.338 60.730 0.608 RESID 68 (F): CB 39.969 39.969 39.184 0.785 RESID 68 (F): H 8.928 8.928 7.588 1.340 RESID 69 (L): N 119.284 119.284 119.078 0.206 RESID 69 (L): HA 3.335 3.335 3.656 -0.321 RESID 69 (L): C 178.987 178.987 178.508 0.479 RESID 69 (L): CA 57.862 57.862 58.278 -0.416 RESID 69 (L): CB 40.832 40.832 41.385 -0.553 RESID 69 (L): H 8.374 8.374 7.629 0.745 RESID 70 (T): N 116.017 116.017 116.573 -0.556 RESID 70 (T): HA 4.338 4.338 3.926 0.412 RESID 70 (T): C 176.169 176.169 176.316 -0.147 RESID 70 (T): CA 66.700 66.700 67.270 -0.570 RESID 70 (T): CB 68.379 68.379 68.852 -0.473 RESID 70 (T): H 7.493 7.493 7.960 -0.467 RESID 71 (M): N 121.915 121.915 119.544 2.371 RESID 71 (M): HA 3.718 3.718 4.246 -0.528 RESID 71 (M): C 178.190 178.190 176.790 1.400 RESID 71 (M): CA 59.335 59.335 58.036 1.299 RESID 71 (M): CB 33.894 33.894 32.209 1.685 RESID 71 (M): H 7.924 7.924 7.994 -0.070 RESID 72 (M): N 116.973 116.973 118.302 -1.329 RESID 72 (M): HA 3.968 3.968 4.230 -0.262 RESID 72 (M): C 178.211 178.211 177.938 0.273 RESID 72 (M): CA 56.059 56.059 57.412 -1.353 RESID 72 (M): CB 31.639 31.639 33.275 -1.636 RESID 72 (M): H 8.276 8.276 7.795 0.481 RESID 73 (A): N 122.499 122.499 121.990 0.509 RESID 73 (A): HA 3.950 3.950 4.024 -0.074 RESID 73 (A): C 180.231 180.231 179.550 0.681 RESID 73 (A): CA 54.953 54.953 55.015 -0.062 RESID 73 (A): CB 18.032 18.032 17.897 0.135 RESID 73 (A): H 8.240 8.240 7.950 0.290 RESID 74 (R): N 116.098 116.098 119.443 -3.345 RESID 74 (R): HA 3.992 3.992 4.015 -0.023 RESID 74 (R): C 178.567 178.567 178.387 0.180 RESID 74 (R): CA 58.825 58.825 58.624 0.201 RESID 74 (R): CB 30.075 30.075 29.870 0.205 RESID 74 (R): H 7.420 7.420 7.788 -0.368 RESID 75 (K): N 119.046 119.046 120.481 -1.435 RESID 75 (K): HA 4.043 4.043 4.014 0.029 RESID 75 (K): C 179.045 179.045 179.005 0.040 RESID 75 (K): CA 57.889 57.889 58.855 -0.966 RESID 75 (K): CB 31.766 31.766 31.697 0.069 RESID 75 (K): H 7.862 7.862 8.054 -0.192 RESID 76 (M): N 116.772 116.772 118.832 -2.060 RESID 76 (M): H 8.099 8.099 8.285 -0.186 RESID 78 (D): HA 4.634 4.634 4.759 -0.125 RESID 78 (D): C 176.395 176.395 176.878 -0.483 RESID 78 (D): CA 54.644 54.644 53.162 1.482 RESID 78 (D): CB 41.474 41.474 40.724 0.750 RESID 79 (T): N 113.904 113.904 116.037 -2.133 RESID 79 (T): HA 4.215 4.215 4.117 0.098 RESID 79 (T): C 174.204 174.204 175.074 -0.870 RESID 79 (T): CA 62.264 62.264 63.375 -1.111 RESID 79 (T): CB 69.884 69.884 69.183 0.701 RESID 79 (T): H 8.039 8.039 8.159 -0.120 RESID 80 (D): N 123.572 123.572 124.127 -0.555 RESID 80 (D): HA 4.720 4.720 4.768 -0.048 RESID 80 (D): C 176.221 176.221 176.118 0.103 RESID 80 (D): CA 54.315 54.315 54.234 0.081 RESID 80 (D): CB 41.427 41.427 40.581 0.846 RESID 80 (D): H 8.441 8.441 7.909 0.532 RESID 81 (S): N 117.879 117.879 118.149 -0.270 RESID 81 (S): HA 3.925 3.925 4.501 -0.576 RESID 81 (S): C 175.264 175.264 175.625 -0.361 RESID 81 (S): CA 58.860 58.860 58.928 -0.068 RESID 81 (S): CB 63.790 63.790 63.375 0.415 RESID 81 (S): H 8.503 8.503 8.318 0.185 RESID 82 (E): N 123.206 123.206 120.508 2.698 RESID 82 (E): HA 4.058 4.058 4.048 0.010 RESID 82 (E): C 178.378 178.378 178.429 -0.051 RESID 82 (E): CA 59.586 59.586 59.330 0.256 RESID 82 (E): CB 29.603 29.603 28.997 0.606 RESID 82 (E): H 8.563 8.563 8.740 -0.177 RESID 83 (E): N 119.262 119.262 120.136 -0.874 RESID 83 (E): HA 3.957 3.957 3.895 0.062 RESID 83 (E): C 178.606 178.606 178.808 -0.202 RESID 83 (E): CA 59.669 59.669 60.104 -0.435 RESID 83 (E): CB 29.355 29.355 29.179 0.176 RESID 83 (E): H 7.728 7.728 8.199 -0.471 RESID 84 (E): N 118.432 118.432 119.256 -0.824 RESID 84 (E): HA 4.107 4.107 4.034 0.073 RESID 84 (E): C 179.436 179.436 178.920 0.516 RESID 84 (E): CA 59.503 59.503 58.881 0.622 RESID 84 (E): CB 29.107 29.107 29.181 -0.074 RESID 84 (E): H 8.346 8.346 8.288 0.058 RESID 85 (I): N 120.925 120.925 121.808 -0.883 RESID 85 (I): HA 3.748 3.748 3.768 -0.020 RESID 85 (I): C 177.661 177.661 178.290 -0.629 RESID 85 (I): CA 65.490 65.490 65.516 -0.026 RESID 85 (I): CB 37.431 37.431 37.780 -0.349 RESID 85 (I): H 7.821 7.821 8.292 -0.471 RESID 86 (R): N 121.916 121.916 118.734 3.182 RESID 86 (R): HA 4.136 4.136 3.929 0.207 RESID 86 (R): C 179.208 179.208 178.785 0.423 RESID 86 (R): CA 60.371 60.371 59.650 0.721 RESID 86 (R): CB 30.098 30.098 29.872 0.226 RESID 86 (R): H 8.432 8.432 8.158 0.274 RESID 87 (E): N 118.261 118.261 118.858 -0.597 RESID 87 (E): HA 4.112 4.112 3.971 0.141 RESID 87 (E): C 178.516 178.516 178.442 0.074 RESID 87 (E): CA 59.025 59.025 59.013 0.013 RESID 87 (E): CB 29.170 29.170 28.974 0.196 RESID 87 (E): H 8.225 8.225 8.120 0.105 RESID 88 (A): N 121.009 121.009 122.454 -1.445 RESID 88 (A): HA 3.827 3.827 3.470 0.357 RESID 88 (A): C 177.947 177.947 178.282 -0.335 RESID 88 (A): CA 54.861 54.861 55.000 -0.139 RESID 88 (A): CB 17.955 17.955 18.225 -0.270 RESID 88 (A): H 7.789 7.789 7.884 -0.095 RESID 89 (F): N 117.164 117.164 118.711 -1.547 RESID 89 (F): C 176.134 176.134 177.486 -1.352 RESID 89 (F): CA 62.650 62.650 60.633 2.017 RESID 89 (F): CB 38.893 38.893 38.891 0.003 RESID 89 (F): H 8.337 8.337 7.676 0.661 RESID 90 (R): N 114.900 114.900 117.654 -2.754 RESID 90 (R): HA 3.914 3.914 3.922 -0.008 RESID 90 (R): C 178.296 178.296 177.383 0.913 RESID 90 (R): CA 59.079 59.079 58.825 0.254 RESID 90 (R): CB 30.093 30.093 30.631 -0.538 RESID 90 (R): H 7.681 7.681 7.750 -0.069 RESID 91 (V): N 116.927 116.927 115.479 1.448 RESID 91 (V): HA 3.607 3.607 3.899 -0.292 RESID 91 (V): C 177.964 177.964 177.059 0.905 RESID 91 (V): CA 64.960 64.960 63.641 1.319 RESID 91 (V): CB 31.619 31.619 31.350 0.269 RESID 91 (V): H 7.405 7.405 7.546 -0.141 RESID 92 (F): N 119.026 119.026 118.094 0.932 RESID 92 (F): HA 4.362 4.362 4.285 0.077 RESID 92 (F): C 177.639 177.639 176.216 1.423 RESID 92 (F): CA 57.721 57.721 58.543 -0.822 RESID 92 (F): CB 38.427 38.427 38.681 -0.254 RESID 92 (F): H 7.886 7.886 7.513 0.373 RESID 93 (D): N 118.238 118.238 118.824 -0.586 RESID 93 (D): HA 4.462 4.462 4.751 -0.289 RESID 93 (D): C 176.979 176.979 176.689 0.290 RESID 93 (D): CA 52.148 52.148 53.767 -1.619 RESID 93 (D): CB 38.149 38.149 39.786 -1.637 RESID 93 (D): H 8.009 8.009 7.345 0.664 RESID 94 (K): N 125.792 125.792 125.471 0.321 RESID 94 (K): C 178.213 178.213 177.772 0.441 RESID 94 (K): CA 59.318 59.318 58.785 0.533 RESID 94 (K): CB 31.028 31.028 32.459 -1.431 RESID 94 (K): H 7.428 7.428 8.313 -0.885 RESID 95 (D): N 113.833 113.833 116.330 -2.497 RESID 95 (D): C 177.718 177.718 177.033 0.685 RESID 95 (D): CA 52.945 52.945 54.694 -1.749 RESID 95 (D): CB 39.743 39.743 41.559 -1.817 RESID 95 (D): H 8.159 8.159 7.999 0.160 RESID 96 (G): N 109.414 109.414 109.554 -0.140 RESID 96 (G): C 175.093 175.093 175.292 -0.199 RESID 96 (G): CA 47.254 47.254 45.608 1.646 RESID 96 (G): H 7.848 7.848 7.769 0.079 RESID 97 (N): N 119.590 119.590 119.528 0.062 RESID 97 (N): HA 4.612 4.612 4.590 0.022 RESID 97 (N): C 175.937 175.937 176.738 -0.801 RESID 97 (N): CA 52.888 52.888 53.079 -0.191 RESID 97 (N): CB 38.320 38.320 39.431 -1.111 RESID 97 (N): H 8.338 8.338 8.389 -0.051 RESID 98 (G): N 112.940 112.940 107.756 5.184 RESID 98 (G): C 172.429 172.429 172.594 -0.165 RESID 98 (G): CA 45.092 45.092 44.990 0.101 RESID 98 (G): H 10.695 10.695 8.794 1.901 RESID 99 (Y): N 115.544 115.544 117.600 -2.056 RESID 99 (Y): HA 5.087 5.087 5.292 -0.205 RESID 99 (Y): C 174.859 174.859 174.659 0.200 RESID 99 (Y): CA 56.018 56.018 56.994 -0.976 RESID 99 (Y): CB 43.353 43.353 42.517 0.837 RESID 99 (Y): H 7.597 7.597 8.547 -0.950 RESID 100 (I): N 127.078 127.078 123.702 3.376 RESID 100 (I): HA 4.789 4.789 4.706 0.083 RESID 100 (I): C 175.387 175.387 175.875 -0.488 RESID 100 (I): CA 61.006 61.006 60.651 0.355 RESID 100 (I): CB 38.790 38.790 39.629 -0.839 RESID 100 (I): H 10.267 10.267 9.250 1.017 RESID 101 (S): N 124.102 124.102 122.912 1.190 RESID 101 (S): HA 4.417 4.417 5.222 -0.805 RESID 101 (S): C 175.360 175.360 175.369 -0.009 RESID 101 (S): CA 56.036 56.036 56.671 -0.635 RESID 101 (S): CB 66.896 66.896 65.457 1.439 RESID 101 (S): H 8.985 8.985 8.129 0.856 RESID 102 (A): N 122.780 122.780 124.623 -1.843 RESID 102 (A): HA 3.744 3.744 3.940 -0.196 RESID 102 (A): C 179.175 179.175 178.470 0.705 RESID 102 (A): CA 56.290 56.290 55.337 0.954 RESID 102 (A): CB 18.027 18.027 18.306 -0.279 RESID 102 (A): H 9.269 9.269 9.007 0.262 RESID 103 (A): N 118.513 118.513 120.840 -2.327 RESID 103 (A): HA 4.011 4.011 3.793 0.218 RESID 103 (A): C 181.521 181.521 179.079 2.442 RESID 103 (A): CA 55.354 55.354 55.048 0.306 RESID 103 (A): CB 18.291 18.291 17.995 0.296 RESID 103 (A): H 8.321 8.321 8.363 -0.042 RESID 104 (E): N 119.550 119.550 119.372 0.178 RESID 104 (E): HA 4.006 4.006 3.930 0.076 RESID 104 (E): C 179.750 179.750 179.306 0.444 RESID 104 (E): CA 59.169 59.169 59.725 -0.556 RESID 104 (E): CB 29.215 29.215 29.230 -0.015 RESID 104 (E): H 7.867 7.867 8.339 -0.472 RESID 105 (L): N 122.688 122.688 120.070 2.618 RESID 105 (L): HA 3.918 3.918 3.872 0.046 RESID 105 (L): C 178.233 178.233 178.646 -0.413 RESID 105 (L): CA 57.734 57.734 58.118 -0.384 RESID 105 (L): CB 42.020 42.020 41.529 0.491 RESID 105 (L): H 8.746 8.746 8.005 0.741 RESID 106 (R): N 118.835 118.835 118.616 0.219 RESID 106 (R): HA 3.650 3.650 3.859 -0.209 RESID 106 (R): C 178.742 178.742 179.216 -0.474 RESID 106 (R): CA 59.963 59.963 59.641 0.322 RESID 106 (R): CB 30.046 30.046 29.686 0.360 RESID 106 (R): H 8.684 8.684 8.228 0.456 RESID 107 (H): N 119.258 119.258 118.633 0.625 RESID 107 (H): HA 4.267 4.267 4.299 -0.032 RESID 107 (H): C 177.244 177.244 178.169 -0.925 RESID 107 (H): CA 60.152 60.152 58.477 1.675 RESID 107 (H): CB 30.575 30.575 29.975 0.600 RESID 107 (H): H 7.691 7.691 8.244 -0.553 RESID 108 (V): N 118.996 118.996 120.873 -1.877 RESID 108 (V): HA 3.438 3.438 3.717 -0.279 RESID 108 (V): C 177.998 177.998 178.080 -0.082 RESID 108 (V): CA 66.431 66.431 67.304 -0.873 RESID 108 (V): CB 31.424 31.424 31.642 -0.218 RESID 108 (V): H 7.599 7.599 8.241 -0.642 RESID 109 (M): N 114.880 114.880 117.983 -3.103 RESID 109 (M): C 179.119 179.119 178.401 0.718 RESID 109 (M): CA 56.979 56.979 59.156 -2.177 RESID 109 (M): CB 29.253 29.253 32.924 -3.671 RESID 109 (M): H 7.911 7.911 8.156 -0.245 RESID 110 (T): N 116.943 116.943 115.228 1.715 RESID 110 (T): HA 4.229 4.229 4.137 0.092 RESID 110 (T): C 178.506 178.506 177.345 1.161 RESID 110 (T): CA 66.573 66.573 65.936 0.637 RESID 110 (T): CB 68.575 68.575 68.636 -0.061 RESID 110 (T): H 8.353 8.353 8.319 0.034 RESID 111 (N): N 123.829 123.829 120.589 3.240 RESID 111 (N): HA 4.362 4.362 4.414 -0.052 RESID 111 (N): C 177.197 177.197 176.776 0.421 RESID 111 (N): CA 55.959 55.959 55.997 -0.038 RESID 111 (N): CB 37.223 37.223 38.569 -1.347 RESID 111 (N): H 8.053 8.053 7.922 0.131 RESID 112 (L): N 119.036 119.036 115.884 3.152 RESID 112 (L): HA 4.170 4.170 4.042 0.128 RESID 112 (L): C 176.377 176.377 177.122 -0.745 RESID 112 (L): CA 55.505 55.505 56.346 -0.841 RESID 112 (L): CB 42.360 42.360 42.398 -0.038 RESID 112 (L): H 7.794 7.794 7.628 0.166 RESID 113 (G): N 106.045 106.045 104.389 1.656 RESID 113 (G): C 174.248 174.248 174.131 0.117 RESID 113 (G): CA 45.307 45.307 44.505 0.802 RESID 113 (G): H 7.741 7.741 7.726 0.015 RESID 114 (E): N 120.556 120.556 119.921 0.635 RESID 114 (E): HA 4.310 4.310 4.077 0.233 RESID 114 (E): C 174.993 174.993 175.368 -0.375 RESID 114 (E): CA 54.637 54.637 56.438 -1.801 RESID 114 (E): CB 31.217 31.217 30.146 1.071 RESID 114 (E): H 7.980 7.980 8.015 -0.035 RESID 115 (K): N 124.986 124.986 123.147 1.839 RESID 115 (K): HA 4.334 4.334 4.578 -0.244 RESID 115 (K): C 175.285 175.285 175.601 -0.316 RESID 115 (K): CA 55.581 55.581 55.464 0.117 RESID 115 (K): CB 31.973 31.973 32.968 -0.995 RESID 115 (K): H 8.613 8.613 8.391 0.222 RESID 116 (L): N 125.243 125.243 122.029 3.214 RESID 116 (L): HA 4.688 4.688 4.940 -0.252 RESID 116 (L): C 178.365 178.365 176.123 2.242 RESID 116 (L): CA 54.348 54.348 53.328 1.020 RESID 116 (L): CB 44.289 44.289 43.483 0.806 RESID 116 (L): H 8.066 8.066 8.211 -0.145 RESID 117 (T): N 114.324 114.324 109.367 4.957 RESID 117 (T): HA 4.713 4.713 4.598 0.115 RESID 117 (T): C 175.539 175.539 174.511 1.028 RESID 117 (T): CA 60.756 60.756 60.106 0.650 RESID 117 (T): CB 71.144 71.144 72.047 -0.903 RESID 117 (T): H 9.228 9.228 7.937 1.291 RESID 118 (D): N 121.016 121.016 121.946 -0.930 RESID 118 (D): HA 4.155 4.155 4.271 -0.116 RESID 118 (D): H 8.919 8.919 8.863 0.056 RESID 119 (E): N 121.016 121.016 119.130 1.886 RESID 119 (E): C 179.204 179.204 178.704 0.500 RESID 119 (E): CA 58.070 58.070 58.963 -0.893 RESID 119 (E): CB 29.044 29.044 29.380 -0.336 RESID 119 (E): H 8.919 8.919 8.725 0.194 RESID 120 (E): N 120.566 120.566 119.763 0.803 RESID 120 (E): HA 4.001 4.001 3.988 0.013 RESID 120 (E): C 180.329 180.329 178.991 1.338 RESID 120 (E): CA 59.091 59.091 59.195 -0.104 RESID 120 (E): CB 30.638 30.638 29.274 1.364 RESID 120 (E): H 7.732 7.732 7.734 -0.002 RESID 121 (V): N 121.875 121.875 119.501 2.374 RESID 121 (V): HA 3.465 3.465 3.611 -0.146 RESID 121 (V): C 177.477 177.477 178.443 -0.966 RESID 121 (V): CA 67.171 67.171 66.463 0.708 RESID 121 (V): CB 31.434 31.434 31.486 -0.052 RESID 121 (V): H 8.104 8.104 7.473 0.631 RESID 122 (D): N 120.566 120.566 118.550 2.016 RESID 122 (D): HA 4.335 4.335 4.294 0.041 RESID 122 (D): C 179.298 179.298 178.549 0.749 RESID 122 (D): CA 57.839 57.839 57.547 0.292 RESID 122 (D): CB 40.312 40.312 40.983 -0.671 RESID 122 (D): H 8.089 8.089 8.137 -0.048 RESID 123 (E): N 119.821 119.821 120.749 -0.928 RESID 123 (E): HA 4.049 4.049 4.037 0.012 RESID 123 (E): C 178.749 178.749 178.721 0.028 RESID 123 (E): CA 59.318 59.318 59.303 0.015 RESID 123 (E): CB 29.386 29.386 29.809 -0.423 RESID 123 (E): H 8.105 8.105 7.813 0.292 RESID 124 (M): N 119.288 119.288 118.393 0.895 RESID 124 (M): C 180.865 180.865 178.924 1.941 RESID 124 (M): CA 60.684 60.684 59.079 1.605 RESID 124 (M): CB 33.141 33.141 32.116 1.025 RESID 124 (M): H 7.726 7.726 8.120 -0.394 RESID 125 (I): HA 3.729 3.729 4.117 -0.388 RESID 125 (I): C 177.341 177.341 177.908 -0.567 RESID 125 (I): CA 63.801 63.801 63.182 0.619 RESID 125 (I): CB 35.565 35.565 37.023 -1.458 RESID 126 (R): N 118.555 118.555 120.363 -1.808 RESID 126 (R): C 179.164 179.164 177.909 1.255 RESID 126 (R): CA 59.924 59.924 59.269 0.655 RESID 126 (R): CB 29.865 29.865 30.200 -0.335 RESID 126 (R): H 8.380 8.380 7.939 0.441 RESID 127 (E): HA 3.925 3.925 4.357 -0.432 RESID 127 (E): CA 59.057 59.057 57.788 1.269 RESID 127 (E): CB 30.828 30.828 30.252 0.576 RESID 128 (A): N 116.764 116.764 120.583 -3.819 RESID 128 (A): HA 4.417 4.417 4.138 0.279 RESID 128 (A): C 177.885 177.885 177.295 0.590 RESID 128 (A): CA 51.955 51.955 53.083 -1.128 RESID 128 (A): CB 22.567 22.567 19.565 3.002 RESID 128 (A): H 7.152 7.152 7.810 -0.658 RESID 129 (D): N 117.762 117.762 118.312 -0.550 RESID 129 (D): HA 4.477 4.477 5.101 -0.624 RESID 129 (D): C 175.935 175.935 176.526 -0.591 RESID 129 (D): CA 54.515 54.515 52.527 1.988 RESID 129 (D): CB 40.745 40.745 40.640 0.105 RESID 129 (D): H 8.007 8.007 7.932 0.075 RESID 130 (I): N 128.249 128.249 125.068 3.181 RESID 130 (I): HA 3.864 3.864 3.853 0.011 RESID 130 (I): C 177.764 177.764 177.280 0.484 RESID 130 (I): CA 63.548 63.548 63.837 -0.288 RESID 130 (I): CB 38.648 38.648 38.288 0.360 RESID 130 (I): H 8.412 8.412 8.128 0.284 RESID 131 (D): N 116.430 116.430 117.037 -0.607 RESID 131 (D): HA 4.534 4.534 4.665 -0.131 RESID 131 (D): C 178.313 178.313 176.655 1.658 RESID 131 (D): CA 53.884 53.884 54.439 -0.555 RESID 131 (D): CB 39.962 39.962 40.847 -0.885 RESID 131 (D): H 8.254 8.254 7.993 0.261 RESID 132 (G): N 108.460 108.460 108.695 -0.235 RESID 132 (G): C 175.211 175.211 174.499 0.712 RESID 132 (G): CA 47.603 47.603 45.705 1.898 RESID 132 (G): H 7.547 7.547 7.970 -0.423 RESID 133 (D): N 120.909 120.909 119.900 1.009 RESID 133 (D): HA 4.463 4.463 4.566 -0.103 RESID 133 (D): C 177.691 177.691 177.677 0.014 RESID 133 (D): CA 53.814 53.814 52.743 1.071 RESID 133 (D): CB 40.298 40.298 40.402 -0.104 RESID 133 (D): H 8.339 8.339 7.999 0.340 RESID 134 (G): N 112.704 112.704 107.657 5.047 RESID 134 (G): C 172.722 172.722 173.593 -0.871 RESID 134 (G): CA 46.037 46.037 45.666 0.370 RESID 134 (G): H 10.396 10.396 7.949 2.447 RESID 135 (Q): N 114.799 114.799 117.895 -3.096 RESID 135 (Q): HA 4.864 4.864 5.008 -0.144 RESID 135 (Q): C 174.760 174.760 174.677 0.083 RESID 135 (Q): CA 53.321 53.321 54.708 -1.387 RESID 135 (Q): CB 32.065 32.065 33.496 -1.431 RESID 135 (Q): H 7.975 7.975 8.692 -0.717 RESID 136 (V): N 125.364 125.364 125.034 0.330 RESID 136 (V): HA 5.208 5.208 4.742 0.466 RESID 136 (V): C 175.831 175.831 175.664 0.167 RESID 136 (V): CA 61.817 61.817 60.825 0.992 RESID 136 (V): CB 33.674 33.674 32.665 1.009 RESID 136 (V): H 9.169 9.169 9.064 0.105 RESID 137 (N): N 129.155 129.155 125.899 3.256 RESID 137 (N): C 174.737 174.737 175.659 -0.922 RESID 137 (N): CA 51.351 51.351 51.762 -0.411 RESID 137 (N): CB 38.323 38.323 41.400 -3.077 RESID 137 (N): H 9.652 9.652 8.789 0.863 RESID 138 (Y): N 118.504 118.504 122.335 -3.831 RESID 138 (Y): HA 3.279 3.279 3.519 -0.240 RESID 138 (Y): C 176.174 176.174 177.368 -1.194 RESID 138 (Y): CA 62.574 62.574 61.821 0.754 RESID 138 (Y): CB 37.730 37.730 38.102 -0.372 RESID 138 (Y): H 8.460 8.460 8.675 -0.215 RESID 139 (E): N 118.644 118.644 117.537 1.107 RESID 139 (E): HA 3.548 3.548 3.817 -0.269 RESID 139 (E): C 180.265 180.265 178.465 1.800 RESID 139 (E): CA 60.486 60.486 60.036 0.450 RESID 139 (E): CB 28.991 28.991 28.997 -0.006 RESID 139 (E): H 8.136 8.136 8.129 0.007 RESID 140 (E): N 120.030 120.030 116.745 3.285 RESID 140 (E): HA 3.888 3.888 4.052 -0.164 RESID 140 (E): C 179.627 179.627 178.194 1.433 RESID 140 (E): CA 58.677 58.677 58.143 0.534 RESID 140 (E): CB 29.727 29.727 28.971 0.756 RESID 140 (E): H 8.798 8.798 8.384 0.414 RESID 141 (F): N 123.154 123.154 122.535 0.619 RESID 141 (F): HA 3.697 3.697 3.836 -0.139 RESID 141 (F): C 176.952 176.952 177.876 -0.924 RESID 141 (F): CA 62.052 62.052 60.746 1.306 RESID 141 (F): CB 40.131 40.131 39.317 0.814 RESID 141 (F): H 8.633 8.633 8.048 0.585 RESID 142 (V): N 120.046 120.046 116.659 3.387 RESID 142 (V): HA 2.956 2.956 3.550 -0.594 RESID 142 (V): C 179.627 179.627 177.563 2.064 RESID 142 (V): CA 67.243 67.243 65.219 2.024 RESID 142 (V): CB 31.140 31.140 30.328 0.812 RESID 142 (V): H 8.894 8.894 8.022 0.872 RESID 143 (Q): N 118.996 118.996 119.989 -0.993 RESID 143 (Q): HA 3.776 3.776 3.975 -0.199 RESID 143 (Q): C 178.443 178.443 177.980 0.463 RESID 143 (Q): CA 59.129 59.129 58.310 0.819 RESID 143 (Q): CB 27.743 27.743 28.028 -0.285 RESID 143 (Q): H 7.627 7.627 7.342 0.285 RESID 144 (M): N 116.361 116.361 118.210 -1.849 RESID 144 (M): HA 4.169 4.169 4.048 0.121 RESID 144 (M): C 178.418 178.418 177.006 1.412 RESID 144 (M): CA 56.137 56.137 57.722 -1.585 RESID 144 (M): CB 31.095 31.095 32.335 -1.240 RESID 144 (M): H 7.179 7.179 7.363 -0.184 RESID 145 (M): N 115.373 115.373 117.049 -1.676 RESID 145 (M): HA 4.334 4.334 4.521 -0.187 RESID 145 (M): C 177.217 177.217 175.671 1.546 RESID 145 (M): CA 55.296 55.296 55.090 0.206 RESID 145 (M): CB 34.458 34.458 33.552 0.906 RESID 145 (M): H 7.776 7.776 7.630 0.146 RESID 146 (T): N 107.988 107.988 111.671 -3.683 RESID 146 (T): HA 4.239 4.239 4.439 -0.200 RESID 146 (T): C 175.378 175.378 174.799 0.579 RESID 146 (T): CA 61.625 61.625 61.149 0.476 RESID 146 (T): CB 70.817 70.817 68.608 2.209 RESID 146 (T): H 7.736 7.736 7.663 0.073 RESID 147 (G): N 110.157 110.157 109.250 0.907 RESID 147 (G): C 174.046 174.046 174.260 -0.214 RESID 147 (G): CA 45.544 45.544 44.801 0.743 RESID 147 (G): H 7.793 7.793 8.029 -0.236 RESID 150 (T): HA 4.239 4.239 4.314 -0.075 RESID 150 (T): C 174.397 174.397 174.562 -0.165 RESID 150 (T): CA 61.260 61.260 62.343 -1.083 RESID 150 (T): CB 70.358 70.358 69.052 1.306 RESID 151 (A): N 126.304 126.304 123.439 2.865 RESID 151 (A): HA 4.288 4.288 4.431 -0.143 RESID 151 (A): C 177.678 177.678 177.351 0.327 RESID 151 (A): CA 52.148 52.148 51.387 0.761 RESID 151 (A): CB 19.419 19.419 19.988 -0.569 RESID 151 (A): H 8.618 8.618 6.992 1.626 RESID 152 (A): N 123.861 123.861 121.810 2.051 RESID 152 (A): HA 4.118 4.118 4.376 -0.258 RESID 152 (A): C 178.823 178.823 178.421 0.402 RESID 152 (A): CA 53.494 53.494 51.580 1.914 RESID 152 (A): CB 18.757 18.757 18.182 0.575 RESID 152 (A): H 8.354 8.354 8.640 -0.286 RESID 153 (G): N 109.984 109.984 107.829 2.155 RESID 153 (G): C 174.389 174.389 175.813 -1.424 RESID 153 (G): CA 45.131 45.131 47.010 -1.879 RESID 153 (G): H 9.028 9.028 8.043 0.985 RESID 154 (S): N 113.934 113.934 118.460 -4.526 RESID 154 (S): HA 4.255 4.255 4.036 0.219 RESID 154 (S): C 177.929 177.929 176.608 1.321 RESID 154 (S): CA 59.379 59.379 62.703 -3.324 RESID 154 (S): CB 64.090 64.090 62.680 1.410 RESID 154 (S): H 7.962 7.962 8.180 -0.218 RESID 155 (G): N 115.337 115.337 108.959 6.378 RESID 155 (G): C 175.891 175.891 175.499 0.392 RESID 155 (G): CA 47.646 47.646 46.787 0.859 RESID 155 (G): H 9.451 9.451 7.769 1.682 RESID 156 (W): N 119.600 119.600 121.759 -2.159 RESID 156 (W): HA 4.271 4.271 4.238 0.033 RESID 156 (W): C 178.947 178.947 178.773 0.174 RESID 156 (W): CA 60.164 60.164 60.275 -0.111 RESID 156 (W): CB 29.603 29.603 29.062 0.541 RESID 156 (W): H 8.542 8.542 7.246 1.296 RESID 157 (R): N 118.583 118.583 119.445 -0.862 RESID 157 (R): HA 3.982 3.982 3.983 -0.001 RESID 157 (R): C 177.894 177.894 178.195 -0.301 RESID 157 (R): CA 59.338 59.338 59.849 -0.510 RESID 157 (R): CB 30.057 30.057 30.067 -0.010 RESID 157 (R): H 7.747 7.747 8.514 -0.767 RESID 158 (K): N 117.033 117.033 119.924 -2.891 RESID 158 (K): HA 3.943 3.943 3.965 -0.022 RESID 158 (K): C 176.973 176.973 178.890 -1.917 RESID 158 (K): CA 60.374 60.374 60.167 0.207 RESID 158 (K): CB 32.291 32.291 32.282 0.009 RESID 158 (K): H 7.529 7.529 8.042 -0.513 RESID 159 (I): N 116.553 116.553 120.031 -3.478 RESID 159 (I): HA 3.544 3.544 3.683 -0.139 RESID 159 (I): C 176.894 176.894 177.150 -0.256 RESID 159 (I): CA 65.516 65.516 64.867 0.649 RESID 159 (I): CB 37.804 37.804 37.973 -0.169 RESID 159 (I): H 7.348 7.348 8.177 -0.829 RESID 160 (K): N 119.278 119.278 120.375 -1.097 RESID 160 (K): HA 4.039 4.039 4.270 -0.231 RESID 160 (K): C 178.566 178.566 179.076 -0.510 RESID 160 (K): CA 60.374 60.374 60.047 0.327 RESID 160 (K): CB 32.818 32.818 32.479 0.339 RESID 160 (K): H 8.225 8.225 8.129 0.096 RESID 161 (L): N 117.056 117.056 119.739 -2.683 RESID 161 (L): HA 4.060 4.060 4.089 -0.029 RESID 161 (L): C 178.977 178.977 179.080 -0.103 RESID 161 (L): CA 58.024 58.024 57.648 0.376 RESID 161 (L): CB 41.982 41.982 41.406 0.576 RESID 161 (L): H 8.057 8.057 8.338 -0.281 RESID 162 (A): N 121.814 121.814 122.487 -0.673 RESID 162 (A): HA 4.092 4.092 4.035 0.057 RESID 162 (A): C 178.374 178.374 179.559 -1.185 RESID 162 (A): CA 55.790 55.790 55.313 0.477 RESID 162 (A): CB 18.325 18.325 18.549 -0.224 RESID 162 (A): H 8.170 8.170 8.210 -0.040 RESID 163 (V): N 115.449 115.449 116.678 -1.229 RESID 163 (V): HA 3.618 3.618 3.841 -0.223 RESID 163 (V): C 178.362 178.362 177.558 0.804 RESID 163 (V): CA 66.272 66.272 65.169 1.103 RESID 163 (V): CB 32.037 32.037 30.883 1.154 RESID 163 (V): H 8.499 8.499 8.059 0.440 RESID 164 (R): N 115.775 115.775 120.385 -4.610 RESID 164 (R): HA 4.197 4.197 4.317 -0.120 RESID 164 (R): C 178.938 178.938 178.851 0.087 RESID 164 (R): CA 57.683 57.683 58.144 -0.461 RESID 164 (R): CB 29.834 29.834 30.517 -0.683 RESID 164 (R): H 8.165 8.165 8.386 -0.221 RESID 165 (G): N 105.570 105.570 107.160 -1.590 RESID 165 (G): C 173.134 173.134 175.190 -2.056 RESID 165 (G): CA 46.742 46.742 46.881 -0.139 RESID 165 (G): H 8.455 8.455 8.355 0.100 RESID 166 (A): N 120.648 120.648 123.561 -2.913 RESID 166 (A): HA 4.342 4.342 4.224 0.118 RESID 166 (A): C 176.155 176.155 177.537 -1.382 RESID 166 (A): CA 51.773 51.773 53.831 -2.058 RESID 166 (A): CB 19.478 19.478 19.084 0.394 RESID 166 (A): H 7.826 7.826 7.878 -0.052 RESID 167 (Q): N 117.315 117.315 116.516 0.799 RESID 167 (Q): HA 4.277 4.277 4.526 -0.249 RESID 167 (Q): C 175.571 175.571 175.283 0.288 RESID 167 (Q): CA 55.927 55.927 54.740 1.187 RESID 167 (Q): CB 30.185 30.185 30.573 -0.388 RESID 167 (Q): H 7.498 7.498 7.673 -0.175 RESID 168 (A): N 126.706 126.706 126.854 -0.148 RESID 168 (A): HA 4.279 4.279 4.069 0.210 RESID 168 (A): C 177.227 177.227 177.544 -0.317 RESID 168 (A): CA 52.066 52.066 54.524 -2.458 RESID 168 (A): CB 19.706 19.706 19.002 0.704 RESID 168 (A): H 8.534 8.534 8.675 -0.141 N HA C CA CB H RESID 10 (A): -3.529 0.037 2.038 0.223 0.399 -0.259 RESID 11 (E): 1.690 0.199 0.933 0.978 0.929 -0.921 RESID 12 (F): -0.592 0.639 0.646 0.839 0.015 1.612 RESID 13 (K): 3.380 -0.119 0.132 0.147 -0.445 0.766 RESID 14 (E): 1.482 -0.046 0.841 0.100 0.273 -0.416 RESID 15 (A): -1.188 -0.008 -1.716 0.095 -0.003 0.217 RESID 16 (F): 2.870 -0.487 -0.247 1.890 0.869 0.598 RESID 17 (S): -3.508 -0.174 -1.731 -0.265 -0.180 -0.498 RESID 18 (L): 3.286 -0.322 -0.656 0.200 -0.349 -0.561 RESID 19 (F): -4.507 ----- 0.856 -1.145 0.743 -0.215 RESID 22 (D): ----- 0.030 ----- -1.434 -0.073 ----- RESID 23 (G): -0.910 ----- 0.331 1.085 ----- -0.425 RESID 24 (D): 1.892 -0.163 0.413 0.796 -0.671 0.513 RESID 25 (G): 4.533 ----- 0.177 0.417 ----- 2.132 RESID 26 (T): -0.743 0.248 -0.196 -0.536 0.907 0.084 RESID 27 (I): 2.663 0.252 0.995 0.645 -2.121 1.463 RESID 28 (T): -4.635 0.110 0.533 -1.844 2.033 0.026 RESID 29 (T): -5.726 0.274 1.265 -0.789 -0.679 0.244 RESID 30 (K): -0.242 0.214 1.082 -0.293 0.383 -0.906 RESID 31 (E): 2.852 -0.065 0.762 -0.594 0.303 -0.486 RESID 32 (L): 3.230 -0.125 -0.362 0.225 1.677 0.947 RESID 33 (G): -3.609 ----- -0.713 0.690 ----- 0.158 RESID 34 (T): -1.681 -0.094 -0.093 0.660 0.388 -0.072 RESID 35 (V): 0.176 -0.024 0.775 -0.146 0.281 -0.760 RESID 36 (M): -0.221 ----- 0.426 2.027 -0.353 0.326 RESID 37 (R): ----- ----- ----- 0.098 0.426 ----- RESID 38 (S): ----- -0.257 -1.145 0.202 -0.072 ----- RESID 39 (L): -0.128 0.057 -1.137 0.363 1.391 -0.290 RESID 40 (G): -2.270 ----- -0.527 1.134 ----- -0.336 RESID 41 (Q): -2.239 ----- -0.098 ----- 1.410 -0.267 RESID 43 (P): ----- 0.163 1.546 -0.526 -0.881 ----- RESID 44 (T): 0.712 0.134 -0.830 1.466 -0.135 0.974 RESID 45 (E): -0.306 0.054 0.024 -0.320 -0.059 -0.109 RESID 46 (A): 0.350 -0.147 0.318 -0.141 -0.089 -0.140 RESID 47 (E): -3.380 -0.064 1.417 -0.275 0.676 -0.256 RESID 48 (L): 0.914 0.147 -0.571 -0.612 1.147 0.204 RESID 49 (Q): -0.315 -0.092 0.284 -0.428 -0.243 0.016 RESID 50 (D): -0.347 0.008 0.319 0.621 -0.382 -0.078 RESID 51 (M): 0.023 -0.029 0.257 0.079 0.524 -0.093 RESID 52 (I): 0.109 -0.112 -0.732 0.251 0.639 -0.578 RESID 53 (N): 0.235 -0.054 -0.166 0.265 -0.462 0.388 RESID 54 (E): -2.423 -0.294 0.209 1.495 0.244 -0.470 RESID 55 (V): -3.720 0.160 0.935 -0.478 0.573 -0.367 RESID 56 (D): 0.828 -0.531 0.336 0.278 -1.129 0.152 RESID 57 (A): -24.164 0.036 0.512 0.518 0.160 -0.015 RESID 58 (D): -2.870 -0.000 0.762 -0.946 -1.564 0.380 RESID 59 (G): -0.358 ----- -0.098 1.277 ----- -0.667 RESID 60 (N): ----- 0.057 ----- ----- ----- ----- RESID 61 (G): 3.608 ----- 0.226 0.740 ----- 2.170 RESID 62 (T): -1.927 0.010 0.167 -0.391 -0.363 -0.546 RESID 63 (I): 0.420 0.579 0.331 -0.037 -0.017 0.265 RESID 64 (D): -0.489 0.723 -0.218 -1.895 -0.520 -0.230 RESID 65 (F): -2.419 -0.297 -1.518 2.479 -1.463 0.329 RESID 66 (P): ----- 0.474 1.432 1.780 -0.224 ----- RESID 67 (E): -1.201 ----- 0.038 -0.702 0.524 0.066 RESID 68 (F): 4.123 -0.252 -0.452 0.608 0.785 1.340 RESID 69 (L): 0.206 -0.321 0.479 -0.416 -0.553 0.745 RESID 70 (T): -0.556 0.412 -0.147 -0.570 -0.473 -0.467 RESID 71 (M): 2.371 -0.528 1.400 1.299 1.685 -0.070 RESID 72 (M): -1.329 -0.262 0.273 -1.353 -1.636 0.481 RESID 73 (A): 0.509 -0.074 0.681 -0.062 0.135 0.290 RESID 74 (R): -3.345 -0.023 0.180 0.201 0.205 -0.368 RESID 75 (K): -1.435 0.029 0.040 -0.966 0.069 -0.192 RESID 76 (M): -2.060 ----- ----- ----- ----- -0.186 RESID 78 (D): ----- -0.125 -0.483 1.482 0.750 ----- RESID 79 (T): -2.133 0.098 -0.870 -1.111 0.701 -0.120 RESID 80 (D): -0.555 -0.048 0.103 0.081 0.846 0.532 RESID 81 (S): -0.270 -0.576 -0.361 -0.068 0.415 0.185 RESID 82 (E): 2.698 0.010 -0.051 0.256 0.606 -0.177 RESID 83 (E): -0.874 0.062 -0.202 -0.435 0.176 -0.471 RESID 84 (E): -0.824 0.073 0.516 0.622 -0.074 0.058 RESID 85 (I): -0.883 -0.020 -0.629 -0.026 -0.349 -0.471 RESID 86 (R): 3.182 0.207 0.423 0.721 0.226 0.274 RESID 87 (E): -0.597 0.141 0.074 0.013 0.196 0.105 RESID 88 (A): -1.445 0.357 -0.335 -0.139 -0.270 -0.095 RESID 89 (F): -1.547 ----- -1.352 2.017 0.003 0.661 RESID 90 (R): -2.754 -0.008 0.913 0.254 -0.538 -0.069 RESID 91 (V): 1.448 -0.292 0.905 1.319 0.269 -0.141 RESID 92 (F): 0.932 0.077 1.423 -0.822 -0.254 0.373 RESID 93 (D): -0.586 -0.289 0.290 -1.619 -1.637 0.664 RESID 94 (K): 0.321 ----- 0.441 0.533 -1.431 -0.885 RESID 95 (D): -2.497 ----- 0.685 -1.749 -1.817 0.160 RESID 96 (G): -0.140 ----- -0.199 1.646 ----- 0.079 RESID 97 (N): 0.062 0.022 -0.801 -0.191 -1.111 -0.051 RESID 98 (G): 5.184 ----- -0.165 0.101 ----- 1.901 RESID 99 (Y): -2.056 -0.205 0.200 -0.976 0.837 -0.950 RESID 100 (I): 3.376 0.083 -0.488 0.355 -0.839 1.017 RESID 101 (S): 1.190 -0.805 -0.009 -0.635 1.439 0.856 RESID 102 (A): -1.843 -0.196 0.705 0.954 -0.279 0.262 RESID 103 (A): -2.327 0.218 2.442 0.306 0.296 -0.042 RESID 104 (E): 0.178 0.076 0.444 -0.556 -0.015 -0.472 RESID 105 (L): 2.618 0.046 -0.413 -0.384 0.491 0.741 RESID 106 (R): 0.219 -0.209 -0.474 0.322 0.360 0.456 RESID 107 (H): 0.625 -0.032 -0.925 1.675 0.600 -0.553 RESID 108 (V): -1.877 -0.279 -0.082 -0.873 -0.218 -0.642 RESID 109 (M): -3.103 ----- 0.718 -2.177 -3.671 -0.245 RESID 110 (T): 1.715 0.092 1.161 0.637 -0.061 0.034 RESID 111 (N): 3.240 -0.052 0.421 -0.038 -1.347 0.131 RESID 112 (L): 3.152 0.128 -0.745 -0.841 -0.038 0.166 RESID 113 (G): 1.656 ----- 0.117 0.802 ----- 0.015 RESID 114 (E): 0.635 0.233 -0.375 -1.801 1.071 -0.035 RESID 115 (K): 1.839 -0.244 -0.316 0.117 -0.995 0.222 RESID 116 (L): 3.214 -0.252 2.242 1.020 0.806 -0.145 RESID 117 (T): 4.957 0.115 1.028 0.650 -0.903 1.291 RESID 118 (D): -0.930 -0.116 ----- ----- ----- 0.056 RESID 119 (E): 1.886 ----- 0.500 -0.893 -0.336 0.194 RESID 120 (E): 0.803 0.013 1.338 -0.104 1.364 -0.002 RESID 121 (V): 2.374 -0.146 -0.966 0.708 -0.052 0.631 RESID 122 (D): 2.016 0.041 0.749 0.292 -0.671 -0.048 RESID 123 (E): -0.928 0.012 0.028 0.015 -0.423 0.292 RESID 124 (M): 0.895 ----- 1.941 1.605 1.025 -0.394 RESID 125 (I): ----- -0.388 -0.567 0.619 -1.458 ----- RESID 126 (R): -1.808 ----- 1.255 0.655 -0.335 0.441 RESID 127 (E): ----- -0.432 ----- 1.269 0.576 ----- RESID 128 (A): -3.819 0.279 0.590 -1.128 3.002 -0.658 RESID 129 (D): -0.550 -0.624 -0.591 1.988 0.105 0.075 RESID 130 (I): 3.181 0.011 0.484 -0.288 0.360 0.284 RESID 131 (D): -0.607 -0.131 1.658 -0.555 -0.885 0.261 RESID 132 (G): -0.235 ----- 0.712 1.898 ----- -0.423 RESID 133 (D): 1.009 -0.103 0.014 1.071 -0.104 0.340 RESID 134 (G): 5.047 ----- -0.871 0.370 ----- 2.447 RESID 135 (Q): -3.096 -0.144 0.083 -1.387 -1.431 -0.717 RESID 136 (V): 0.330 0.466 0.167 0.992 1.009 0.105 RESID 137 (N): 3.256 ----- -0.922 -0.411 -3.077 0.863 RESID 138 (Y): -3.831 -0.240 -1.194 0.754 -0.372 -0.215 RESID 139 (E): 1.107 -0.269 1.800 0.450 -0.006 0.007 RESID 140 (E): 3.285 -0.164 1.433 0.534 0.756 0.414 RESID 141 (F): 0.619 -0.139 -0.924 1.306 0.814 0.585 RESID 142 (V): 3.387 -0.594 2.064 2.024 0.812 0.872 RESID 143 (Q): -0.993 -0.199 0.463 0.819 -0.285 0.285 RESID 144 (M): -1.849 0.121 1.412 -1.585 -1.240 -0.184 RESID 145 (M): -1.676 -0.187 1.546 0.206 0.906 0.146 RESID 146 (T): -3.683 -0.200 0.579 0.476 2.209 0.073 RESID 147 (G): 0.907 ----- -0.214 0.743 ----- -0.236 RESID 150 (T): ----- -0.075 -0.165 -1.083 1.306 ----- RESID 151 (A): 2.865 -0.143 0.327 0.761 -0.569 1.626 RESID 152 (A): 2.051 -0.258 0.402 1.914 0.575 -0.286 RESID 153 (G): 2.155 ----- -1.424 -1.879 ----- 0.985 RESID 154 (S): -4.526 0.219 1.321 -3.324 1.410 -0.218 RESID 155 (G): 6.378 ----- 0.392 0.859 ----- 1.682 RESID 156 (W): -2.159 0.033 0.174 -0.111 0.541 1.296 RESID 157 (R): -0.862 -0.001 -0.301 -0.510 -0.010 -0.767 RESID 158 (K): -2.891 -0.022 -1.917 0.207 0.009 -0.513 RESID 159 (I): -3.478 -0.139 -0.256 0.649 -0.169 -0.829 RESID 160 (K): -1.097 -0.231 -0.510 0.327 0.339 0.096 RESID 161 (L): -2.683 -0.029 -0.103 0.376 0.576 -0.281 RESID 162 (A): -0.673 0.057 -1.185 0.477 -0.224 -0.040 RESID 163 (V): -1.229 -0.223 0.804 1.103 1.154 0.440 RESID 164 (R): -4.610 -0.120 0.087 -0.461 -0.683 -0.221 RESID 165 (G): -1.590 ----- -2.056 -0.139 ----- 0.100 RESID 166 (A): -2.913 0.118 -1.382 -2.058 0.394 -0.052 RESID 167 (Q): 0.799 -0.249 0.288 1.187 -0.388 -0.175 RESID 168 (A): -0.148 0.210 -0.317 -2.458 0.704 -0.141 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 144 Average Difference: 0.291 +/- 3.119 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 137 Average Difference: 0.002 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 148 Average Difference: -0.166 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 150 Average Difference: -0.148 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 136 Average Difference: -0.043 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 144 Average Difference: -0.123 +/- 0.637 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.049 -4.316 RESID 9 (I): HA 3.757 3.757 3.975 -0.218 RESID 9 (I): C 177.828 177.828 177.885 -0.057 RESID 9 (I): CA 65.604 65.604 62.244 3.360 RESID 9 (I): CB 37.598 37.598 36.572 1.026 RESID 9 (I): H 7.366 7.366 8.238 -0.872 RESID 10 (A): N 121.080 121.080 123.058 -1.978 RESID 10 (A): HA 4.075 4.075 3.980 0.095 RESID 10 (A): C 180.921 180.921 179.551 1.370 RESID 10 (A): CA 55.603 55.603 55.373 0.230 RESID 10 (A): CB 17.984 17.984 18.156 -0.172 RESID 10 (A): H 8.039 8.039 8.446 -0.407 RESID 11 (E): N 119.580 119.580 119.085 0.495 RESID 11 (E): HA 4.089 4.089 3.913 0.176 RESID 11 (E): C 179.561 179.561 179.213 0.348 RESID 11 (E): CA 59.885 59.885 59.117 0.768 RESID 11 (E): CB 29.463 29.463 29.127 0.336 RESID 11 (E): H 7.741 7.741 7.702 0.039 RESID 12 (F): N 118.509 118.509 118.004 0.505 RESID 12 (F): HA 4.826 4.826 4.358 0.468 RESID 12 (F): C 179.000 179.000 178.106 0.894 RESID 12 (F): CA 60.164 60.164 59.860 0.304 RESID 12 (F): CB 38.110 38.110 38.030 0.080 RESID 12 (F): H 8.470 8.470 7.053 1.417 RESID 13 (K): N 123.523 123.523 119.893 3.630 RESID 13 (K): HA 4.026 4.026 4.123 -0.097 RESID 13 (K): C 179.260 179.260 179.270 -0.010 RESID 13 (K): CA 60.164 60.164 60.052 0.112 RESID 13 (K): CB 31.833 31.833 32.246 -0.413 RESID 13 (K): H 9.171 9.171 8.777 0.394 RESID 14 (E): N 120.415 120.415 118.957 1.458 RESID 14 (E): HA 4.095 4.095 4.220 -0.125 RESID 14 (E): C 179.851 179.851 179.144 0.707 RESID 14 (E): CA 59.586 59.586 59.218 0.368 RESID 14 (E): CB 29.561 29.561 29.323 0.239 RESID 14 (E): H 7.822 7.822 8.359 -0.537 RESID 15 (A): N 122.143 122.143 123.471 -1.328 RESID 15 (A): HA 4.130 4.130 4.235 -0.105 RESID 15 (A): C 178.222 178.222 179.430 -1.208 RESID 15 (A): CA 55.190 55.190 55.382 -0.192 RESID 15 (A): CB 18.502 18.502 18.898 -0.395 RESID 15 (A): H 8.244 8.244 8.444 -0.200 RESID 16 (F): N 119.809 119.809 118.034 1.775 RESID 16 (F): HA 4.012 4.012 3.912 0.100 RESID 16 (F): C 177.444 177.444 176.815 0.629 RESID 16 (F): CA 62.064 62.064 60.152 1.912 RESID 16 (F): CB 39.432 39.432 40.053 -0.621 RESID 16 (F): H 8.891 8.891 8.539 0.352 RESID 17 (S): N 112.631 112.631 115.814 -3.183 RESID 17 (S): HA 4.034 4.034 3.904 0.130 RESID 17 (S): C 174.675 174.675 175.819 -1.144 RESID 17 (S): CA 61.507 61.507 61.381 0.126 RESID 17 (S): CB 63.414 63.414 63.460 -0.046 RESID 17 (S): H 7.910 7.910 8.389 -0.479 RESID 18 (L): N 120.614 120.614 117.650 2.964 RESID 18 (L): HA 4.012 4.012 4.274 -0.262 RESID 18 (L): C 177.366 177.366 177.592 -0.226 RESID 18 (L): CA 57.386 57.386 56.959 0.427 RESID 18 (L): CB 41.595 41.595 42.069 -0.474 RESID 18 (L): H 7.423 7.423 7.938 -0.515 RESID 19 (F): N 114.602 114.602 118.040 -3.438 RESID 19 (F): C 176.961 176.961 176.108 0.853 RESID 19 (F): CA 59.484 59.484 60.654 -1.170 RESID 19 (F): CB 40.769 40.769 38.889 1.881 RESID 19 (F): H 7.254 7.254 7.245 0.009 RESID 22 (D): HA 4.575 4.575 4.595 -0.020 RESID 22 (D): CA 52.648 52.648 53.542 -0.894 RESID 22 (D): CB 40.010 40.010 40.789 -0.779 RESID 23 (G): N 108.244 108.244 108.005 0.239 RESID 23 (G): C 175.188 175.188 175.434 -0.246 RESID 23 (G): CA 47.403 47.403 46.295 1.108 RESID 23 (G): H 7.555 7.555 8.317 -0.762 RESID 24 (D): N 120.667 120.667 120.116 0.551 RESID 24 (D): HA 4.469 4.469 4.479 -0.010 RESID 24 (D): C 177.457 177.457 177.902 -0.445 RESID 24 (D): CA 53.792 53.792 53.714 0.078 RESID 24 (D): CB 40.516 40.516 41.217 -0.701 RESID 24 (D): H 8.397 8.397 8.523 -0.126 RESID 25 (G): N 112.989 112.989 108.512 4.477 RESID 25 (G): C 173.639 173.639 173.498 0.141 RESID 25 (G): CA 45.501 45.501 45.056 0.445 RESID 25 (G): H 10.592 10.592 8.056 2.536 RESID 26 (T): N 112.948 112.948 113.164 -0.216 RESID 26 (T): HA 5.282 5.282 5.025 0.257 RESID 26 (T): C 172.853 172.853 172.518 0.335 RESID 26 (T): CA 59.817 59.817 61.757 -1.940 RESID 26 (T): CB 72.465 72.465 71.012 1.453 RESID 26 (T): H 8.121 8.121 8.433 -0.312 RESID 27 (I): N 127.195 127.195 122.799 4.396 RESID 27 (I): HA 4.913 4.913 4.800 0.113 RESID 27 (I): C 176.091 176.091 174.989 1.102 RESID 27 (I): CA 60.765 60.765 60.214 0.551 RESID 27 (I): CB 39.705 39.705 41.863 -2.158 RESID 27 (I): H 9.867 9.867 8.825 1.042 RESID 28 (T): N 116.655 116.655 120.936 -4.281 RESID 28 (T): HA 4.790 4.790 4.756 0.034 RESID 28 (T): C 176.696 176.696 176.298 0.398 RESID 28 (T): CA 59.590 59.590 60.630 -1.040 RESID 28 (T): CB 72.457 72.457 70.819 1.638 RESID 28 (T): H 8.457 8.457 8.426 0.031 RESID 29 (T): N 111.878 111.878 118.189 -6.311 RESID 29 (T): HA 4.188 4.188 4.009 0.179 RESID 29 (T): C 177.399 177.399 176.463 0.936 RESID 29 (T): CA 66.386 66.386 66.584 -0.198 RESID 29 (T): CB 67.726 67.726 68.044 -0.319 RESID 29 (T): H 9.211 9.211 8.962 0.249 RESID 30 (K): N 121.140 121.140 121.573 -0.433 RESID 30 (K): HA 4.077 4.077 3.998 0.079 RESID 30 (K): C 179.793 179.793 178.913 0.880 RESID 30 (K): CA 59.292 59.292 59.648 -0.356 RESID 30 (K): CB 32.447 32.447 31.810 0.637 RESID 30 (K): H 7.580 7.580 7.905 -0.325 RESID 31 (E): N 121.865 121.865 119.025 2.840 RESID 31 (E): HA 3.994 3.994 3.894 0.100 RESID 31 (E): C 179.355 179.355 178.583 0.772 RESID 31 (E): CA 59.633 59.633 59.998 -0.365 RESID 31 (E): CB 29.852 29.852 29.285 0.567 RESID 31 (E): H 7.708 7.708 8.227 -0.519 RESID 32 (L): N 120.597 120.597 120.169 0.428 RESID 32 (L): HA 4.116 4.116 3.769 0.347 RESID 32 (L): C 178.885 178.885 178.708 0.177 RESID 32 (L): CA 58.361 58.361 58.048 0.313 RESID 32 (L): CB 43.036 43.036 41.895 1.141 RESID 32 (L): H 8.688 8.688 7.699 0.989 RESID 33 (G): N 104.837 104.837 106.454 -1.617 RESID 33 (G): C 175.123 175.123 175.447 -0.324 RESID 33 (G): CA 48.247 48.247 47.301 0.946 RESID 33 (G): H 8.694 8.694 8.503 0.191 RESID 34 (T): N 117.631 117.631 117.449 0.182 RESID 34 (T): HA 3.899 3.899 3.868 0.031 RESID 34 (T): C 176.951 176.951 176.599 0.352 RESID 34 (T): CA 67.234 67.234 65.808 1.426 RESID 34 (T): CB 68.863 68.863 68.757 0.106 RESID 34 (T): H 7.960 7.960 7.937 0.023 RESID 35 (V): N 121.659 121.659 121.229 0.430 RESID 35 (V): HA 3.517 3.517 3.438 0.079 RESID 35 (V): C 178.265 178.265 177.535 0.730 RESID 35 (V): CA 66.675 66.675 67.175 -0.500 RESID 35 (V): CB 31.293 31.293 30.761 0.532 RESID 35 (V): H 7.358 7.358 8.389 -1.031 RESID 36 (M): N 117.456 117.456 118.680 -1.224 RESID 36 (M): C 179.088 179.088 179.093 -0.005 RESID 36 (M): CA 60.477 60.477 59.526 0.952 RESID 36 (M): CB 32.443 32.443 32.551 -0.108 RESID 36 (M): H 8.194 8.194 8.362 -0.168 RESID 37 (R): CA 59.147 59.147 58.877 0.270 RESID 37 (R): CB 30.350 30.350 30.169 0.181 RESID 38 (S): HA 4.085 4.085 4.276 -0.191 RESID 38 (S): C 173.788 173.788 175.200 -1.412 RESID 38 (S): CA 61.617 61.617 61.664 -0.047 RESID 38 (S): CB 62.943 62.943 62.957 -0.014 RESID 39 (L): N 119.003 119.003 118.977 0.026 RESID 39 (L): HA 4.494 4.494 4.542 -0.048 RESID 39 (L): C 176.470 176.470 177.792 -1.322 RESID 39 (L): CA 53.679 53.679 53.209 0.471 RESID 39 (L): CB 41.514 41.514 40.216 1.298 RESID 39 (L): H 7.230 7.230 7.420 -0.190 RESID 40 (G): N 105.026 105.026 107.661 -2.635 RESID 40 (G): C 174.322 174.322 174.778 -0.456 RESID 40 (G): CA 46.215 46.215 45.120 1.095 RESID 40 (G): H 7.698 7.698 8.291 -0.593 RESID 41 (Q): N 117.929 117.929 119.452 -1.523 RESID 41 (Q): C 174.557 174.557 175.293 -0.736 RESID 41 (Q): CB 30.844 30.844 29.434 1.410 RESID 41 (Q): H 7.866 7.866 7.853 0.013 RESID 43 (P): HA 4.736 4.736 4.518 0.218 RESID 43 (P): C 177.805 177.805 176.230 1.575 RESID 43 (P): CA 62.505 62.505 62.862 -0.357 RESID 43 (P): CB 32.162 32.162 32.596 -0.434 RESID 44 (T): N 113.167 113.167 117.290 -4.123 RESID 44 (T): HA 4.684 4.684 4.524 0.160 RESID 44 (T): C 175.139 175.139 175.696 -0.557 RESID 44 (T): CA 60.556 60.556 59.257 1.299 RESID 44 (T): CB 71.064 71.064 70.582 0.482 RESID 44 (T): H 8.798 8.798 7.849 0.949 RESID 45 (E): N 120.673 120.673 121.556 -0.883 RESID 45 (E): HA 3.991 3.991 3.928 0.063 RESID 45 (E): C 178.940 178.940 178.183 0.757 RESID 45 (E): CA 59.901 59.901 60.582 -0.681 RESID 45 (E): CB 29.029 29.029 29.546 -0.517 RESID 45 (E): H 8.812 8.812 9.048 -0.236 RESID 46 (A): N 120.576 120.576 120.883 -0.307 RESID 46 (A): HA 3.967 3.967 4.008 -0.041 RESID 46 (A): C 180.290 180.290 179.871 0.419 RESID 46 (A): CA 54.919 54.919 55.264 -0.345 RESID 46 (A): CB 18.161 18.161 18.156 0.005 RESID 46 (A): H 8.276 8.276 8.406 -0.130 RESID 47 (E): N 116.104 116.104 119.037 -2.933 RESID 47 (E): HA 4.000 4.000 4.044 -0.044 RESID 47 (E): C 180.224 180.224 179.176 1.048 RESID 47 (E): CA 58.931 58.931 59.412 -0.481 RESID 47 (E): CB 29.989 29.989 29.299 0.690 RESID 47 (E): H 7.425 7.425 7.520 -0.095 RESID 48 (L): N 120.425 120.425 120.428 -0.003 RESID 48 (L): HA 4.050 4.050 3.859 0.191 RESID 48 (L): C 178.551 178.551 179.242 -0.691 RESID 48 (L): CA 57.839 57.839 58.636 -0.798 RESID 48 (L): CB 42.569 42.569 41.297 1.272 RESID 48 (L): H 8.121 8.121 8.389 -0.268 RESID 49 (Q): N 118.372 118.372 116.755 1.617 RESID 49 (Q): HA 3.762 3.762 4.006 -0.244 RESID 49 (Q): C 178.567 178.567 178.979 -0.412 RESID 49 (Q): CA 58.863 58.863 58.485 0.378 RESID 49 (Q): CB 28.242 28.242 27.507 0.735 RESID 49 (Q): H 8.302 8.302 8.207 0.095 RESID 50 (D): N 119.992 119.992 120.873 -0.881 RESID 50 (D): HA 4.360 4.360 4.373 -0.013 RESID 50 (D): C 178.600 178.600 178.461 0.139 RESID 50 (D): CA 57.703 57.703 56.944 0.759 RESID 50 (D): CB 40.467 40.467 40.476 -0.009 RESID 50 (D): H 8.150 8.150 8.081 0.069 RESID 51 (M): N 119.238 119.238 120.136 -0.898 RESID 51 (M): HA 3.981 3.981 4.032 -0.051 RESID 51 (M): C 179.006 179.006 178.414 0.592 RESID 51 (M): CA 59.443 59.443 58.360 1.083 RESID 51 (M): CB 33.380 33.380 32.639 0.742 RESID 51 (M): H 7.844 7.844 8.179 -0.335 RESID 52 (I): N 118.161 118.161 118.633 -0.472 RESID 52 (I): HA 3.478 3.478 3.624 -0.146 RESID 52 (I): C 177.847 177.847 178.718 -0.871 RESID 52 (I): CA 64.995 64.995 64.655 0.340 RESID 52 (I): CB 37.123 37.123 36.526 0.597 RESID 52 (I): H 7.686 7.686 8.420 -0.734 RESID 53 (N): N 117.884 117.884 117.197 0.687 RESID 53 (N): HA 4.365 4.365 4.508 -0.143 RESID 53 (N): C 177.515 177.515 177.935 -0.420 RESID 53 (N): CA 56.207 56.207 55.512 0.695 RESID 53 (N): CB 38.078 38.078 37.860 0.218 RESID 53 (N): H 8.713 8.713 8.368 0.345 RESID 54 (E): N 116.178 116.178 118.410 -2.232 RESID 54 (E): HA 3.989 3.989 4.225 -0.236 RESID 54 (E): C 177.557 177.557 177.276 0.281 RESID 54 (E): CA 58.990 58.990 57.991 0.999 RESID 54 (E): CB 30.463 30.463 30.353 0.110 RESID 54 (E): H 7.530 7.530 8.015 -0.485 RESID 55 (V): N 107.164 107.164 111.405 -4.241 RESID 55 (V): HA 4.522 4.522 4.331 0.191 RESID 55 (V): C 175.602 175.602 174.563 1.039 RESID 55 (V): CA 60.352 60.352 60.476 -0.124 RESID 55 (V): CB 32.603 32.603 32.139 0.464 RESID 55 (V): H 7.175 7.175 7.504 -0.329 RESID 56 (D): N 122.126 122.126 120.855 1.271 RESID 56 (D): HA 4.599 4.599 5.171 -0.572 RESID 56 (D): C 176.182 176.182 175.998 0.184 RESID 56 (D): CA 53.806 53.806 53.236 0.570 RESID 56 (D): CB 40.270 40.270 41.886 -1.616 RESID 56 (D): H 7.569 7.569 7.434 0.135 RESID 57 (A): N 103.782 103.782 129.269 -25.487 RESID 57 (A): HA 4.180 4.180 4.244 -0.064 RESID 57 (A): C 178.584 178.584 178.688 -0.104 RESID 57 (A): CA 54.344 54.344 54.036 0.308 RESID 57 (A): CB 19.524 19.524 19.836 -0.312 RESID 57 (A): H 8.515 8.515 9.369 -0.854 RESID 58 (D): N 113.602 113.602 117.059 -3.457 RESID 58 (D): HA 4.586 4.586 4.596 -0.010 RESID 58 (D): C 177.756 177.756 177.166 0.590 RESID 58 (D): CA 52.762 52.762 54.307 -1.545 RESID 58 (D): CB 39.678 39.678 41.655 -1.977 RESID 58 (D): H 8.130 8.130 8.189 -0.059 RESID 59 (G): N 109.195 109.195 110.979 -1.784 RESID 59 (G): C 175.139 175.139 174.385 0.754 RESID 59 (G): CA 47.264 47.264 45.227 2.037 RESID 59 (G): H 7.694 7.694 8.161 -0.467 RESID 60 (N): HA 4.605 4.605 4.779 -0.174 RESID 61 (G): N 113.316 113.316 110.310 3.006 RESID 61 (G): C 173.234 173.234 172.978 0.256 RESID 61 (G): CA 45.698 45.698 45.156 0.542 RESID 61 (G): H 10.633 10.633 9.267 1.366 RESID 62 (T): N 108.892 108.892 110.063 -1.171 RESID 62 (T): HA 4.736 4.736 4.835 -0.099 RESID 62 (T): C 173.091 173.091 172.976 0.115 RESID 62 (T): CA 59.617 59.617 59.442 0.175 RESID 62 (T): CB 72.004 72.004 72.317 -0.313 RESID 62 (T): H 7.673 7.673 8.069 -0.396 RESID 63 (I): N 123.324 123.324 122.445 0.879 RESID 63 (I): HA 5.129 5.129 4.826 0.303 RESID 63 (I): C 175.652 175.652 175.029 0.623 RESID 63 (I): CA 60.486 60.486 60.565 -0.079 RESID 63 (I): CB 39.957 39.957 40.599 -0.642 RESID 63 (I): H 8.907 8.907 8.853 0.054 RESID 64 (D): N 128.253 128.253 128.097 0.156 RESID 64 (D): HA 5.321 5.321 4.902 0.419 RESID 64 (D): C 176.431 176.431 177.112 -0.681 RESID 64 (D): CA 52.331 52.331 52.855 -0.524 RESID 64 (D): CB 42.053 42.053 43.087 -1.034 RESID 64 (D): H 8.864 8.864 9.072 -0.208 RESID 65 (F): N 118.583 118.583 120.680 -2.097 RESID 65 (F): HA 3.860 3.860 3.922 -0.062 RESID 65 (F): C 173.458 173.458 174.236 -0.778 RESID 65 (F): CA 63.799 63.799 61.393 2.406 RESID 65 (F): CB 35.880 35.880 36.651 -0.771 RESID 65 (F): H 8.962 8.962 8.935 0.027 RESID 66 (P): HA 4.118 4.118 3.632 0.486 RESID 66 (P): C 180.038 180.038 178.463 1.575 RESID 66 (P): CA 66.690 66.690 65.071 1.619 RESID 66 (P): CB 30.677 30.677 30.710 -0.033 RESID 67 (E): N 118.402 118.402 118.996 -0.594 RESID 67 (E): C 178.737 178.737 178.691 0.046 RESID 67 (E): CA 59.008 59.008 59.785 -0.777 RESID 67 (E): CB 29.685 29.685 29.152 0.533 RESID 67 (E): H 7.953 7.953 8.431 -0.478 RESID 68 (F): N 123.421 123.421 120.323 3.098 RESID 68 (F): HA 3.972 3.972 4.004 -0.032 RESID 68 (F): C 177.184 177.184 177.095 0.089 RESID 68 (F): CA 61.338 61.338 61.304 0.034 RESID 68 (F): CB 39.969 39.969 38.929 1.040 RESID 68 (F): H 8.928 8.928 7.472 1.456 RESID 69 (L): N 119.284 119.284 119.504 -0.220 RESID 69 (L): HA 3.335 3.335 3.521 -0.186 RESID 69 (L): C 178.987 178.987 178.383 0.604 RESID 69 (L): CA 57.862 57.862 58.535 -0.673 RESID 69 (L): CB 40.832 40.832 41.597 -0.765 RESID 69 (L): H 8.374 8.374 7.527 0.847 RESID 70 (T): N 116.017 116.017 114.745 1.272 RESID 70 (T): HA 4.338 4.338 3.634 0.704 RESID 70 (T): C 176.169 176.169 176.467 -0.298 RESID 70 (T): CA 66.700 66.700 66.525 0.175 RESID 70 (T): CB 68.379 68.379 68.669 -0.290 RESID 70 (T): H 7.493 7.493 8.016 -0.523 RESID 71 (M): N 121.915 121.915 121.748 0.167 RESID 71 (M): HA 3.718 3.718 3.913 -0.195 RESID 71 (M): C 178.190 178.190 177.593 0.597 RESID 71 (M): CA 59.335 59.335 58.395 0.940 RESID 71 (M): CB 33.894 33.894 32.214 1.680 RESID 71 (M): H 7.924 7.924 7.904 0.020 RESID 72 (M): N 116.973 116.973 117.927 -0.954 RESID 72 (M): HA 3.968 3.968 4.076 -0.108 RESID 72 (M): C 178.211 178.211 178.229 -0.018 RESID 72 (M): CA 56.059 56.059 57.522 -1.463 RESID 72 (M): CB 31.639 31.639 31.669 -0.030 RESID 72 (M): H 8.276 8.276 7.811 0.465 RESID 73 (A): N 122.499 122.499 120.836 1.663 RESID 73 (A): HA 3.950 3.950 3.851 0.099 RESID 73 (A): C 180.231 180.231 178.759 1.472 RESID 73 (A): CA 54.953 54.953 54.803 0.150 RESID 73 (A): CB 18.032 18.032 17.739 0.293 RESID 73 (A): H 8.240 8.240 8.093 0.147 RESID 74 (R): N 116.098 116.098 118.017 -1.919 RESID 74 (R): HA 3.992 3.992 3.954 0.038 RESID 74 (R): C 178.567 178.567 178.312 0.255 RESID 74 (R): CA 58.825 58.825 58.903 -0.078 RESID 74 (R): CB 30.075 30.075 29.430 0.645 RESID 74 (R): H 7.420 7.420 7.397 0.023 RESID 75 (K): N 119.046 119.046 119.385 -0.339 RESID 75 (K): HA 4.043 4.043 4.082 -0.039 RESID 75 (K): C 179.045 179.045 178.434 0.611 RESID 75 (K): CA 57.889 57.889 58.207 -0.318 RESID 75 (K): CB 31.766 31.766 31.771 -0.005 RESID 75 (K): H 7.862 7.862 7.871 -0.009 RESID 76 (M): N 116.772 116.772 119.226 -2.454 RESID 76 (M): H 8.099 8.099 8.226 -0.127 RESID 78 (D): HA 4.634 4.634 4.838 -0.204 RESID 78 (D): C 176.395 176.395 175.648 0.747 RESID 78 (D): CA 54.644 54.644 52.530 2.114 RESID 78 (D): CB 41.474 41.474 43.425 -1.951 RESID 79 (T): N 113.904 113.904 114.321 -0.417 RESID 79 (T): HA 4.215 4.215 4.107 0.108 RESID 79 (T): C 174.204 174.204 174.384 -0.180 RESID 79 (T): CA 62.264 62.264 64.562 -2.298 RESID 79 (T): CB 69.884 69.884 68.963 0.921 RESID 79 (T): H 8.039 8.039 8.469 -0.430 RESID 80 (D): N 123.572 123.572 117.624 5.948 RESID 80 (D): HA 4.720 4.720 4.313 0.407 RESID 80 (D): C 176.221 176.221 175.633 0.588 RESID 80 (D): CA 54.315 54.315 54.850 -0.535 RESID 80 (D): CB 41.427 41.427 40.133 1.294 RESID 80 (D): H 8.441 8.441 8.621 -0.180 RESID 81 (S): N 117.879 117.879 112.030 5.849 RESID 81 (S): HA 3.925 3.925 4.328 -0.403 RESID 81 (S): C 175.264 175.264 176.567 -1.303 RESID 81 (S): CA 58.860 58.860 59.361 -0.501 RESID 81 (S): CB 63.790 63.790 64.353 -0.563 RESID 81 (S): H 8.503 8.503 7.858 0.645 RESID 82 (E): N 123.206 123.206 122.603 0.603 RESID 82 (E): HA 4.058 4.058 3.962 0.096 RESID 82 (E): C 178.378 178.378 178.449 -0.071 RESID 82 (E): CA 59.586 59.586 59.989 -0.403 RESID 82 (E): CB 29.603 29.603 29.342 0.261 RESID 82 (E): H 8.563 8.563 8.796 -0.233 RESID 83 (E): N 119.262 119.262 119.081 0.181 RESID 83 (E): HA 3.957 3.957 4.027 -0.070 RESID 83 (E): C 178.606 178.606 178.975 -0.369 RESID 83 (E): CA 59.669 59.669 60.180 -0.511 RESID 83 (E): CB 29.355 29.355 28.947 0.408 RESID 83 (E): H 7.728 7.728 8.793 -1.065 RESID 84 (E): N 118.432 118.432 117.854 0.578 RESID 84 (E): HA 4.107 4.107 4.127 -0.020 RESID 84 (E): C 179.436 179.436 179.498 -0.062 RESID 84 (E): CA 59.503 59.503 59.327 0.176 RESID 84 (E): CB 29.107 29.107 29.198 -0.091 RESID 84 (E): H 8.346 8.346 8.492 -0.146 RESID 85 (I): N 120.925 120.925 119.993 0.932 RESID 85 (I): HA 3.748 3.748 3.874 -0.126 RESID 85 (I): C 177.661 177.661 178.084 -0.423 RESID 85 (I): CA 65.490 65.490 65.663 -0.173 RESID 85 (I): CB 37.431 37.431 37.813 -0.382 RESID 85 (I): H 7.821 7.821 8.356 -0.535 RESID 86 (R): N 121.916 121.916 118.890 3.026 RESID 86 (R): HA 4.136 4.136 3.878 0.258 RESID 86 (R): C 179.208 179.208 178.391 0.817 RESID 86 (R): CA 60.371 60.371 59.338 1.033 RESID 86 (R): CB 30.098 30.098 29.282 0.817 RESID 86 (R): H 8.432 8.432 8.420 0.012 RESID 87 (E): N 118.261 118.261 119.811 -1.550 RESID 87 (E): HA 4.112 4.112 3.907 0.205 RESID 87 (E): C 178.516 178.516 178.403 0.113 RESID 87 (E): CA 59.025 59.025 59.220 -0.195 RESID 87 (E): CB 29.170 29.170 29.602 -0.431 RESID 87 (E): H 8.225 8.225 8.264 -0.039 RESID 88 (A): N 121.009 121.009 122.494 -1.485 RESID 88 (A): HA 3.827 3.827 3.455 0.372 RESID 88 (A): C 177.947 177.947 178.252 -0.305 RESID 88 (A): CA 54.861 54.861 54.922 -0.061 RESID 88 (A): CB 17.955 17.955 18.247 -0.292 RESID 88 (A): H 7.789 7.789 7.936 -0.147 RESID 89 (F): N 117.164 117.164 118.599 -1.435 RESID 89 (F): C 176.134 176.134 177.321 -1.187 RESID 89 (F): CA 62.650 62.650 60.604 2.046 RESID 89 (F): CB 38.893 38.893 38.952 -0.059 RESID 89 (F): H 8.337 8.337 7.452 0.885 RESID 90 (R): N 114.900 114.900 117.687 -2.787 RESID 90 (R): HA 3.914 3.914 3.897 0.017 RESID 90 (R): C 178.296 178.296 177.503 0.793 RESID 90 (R): CA 59.079 59.079 57.898 1.181 RESID 90 (R): CB 30.093 30.093 29.941 0.152 RESID 90 (R): H 7.681 7.681 7.750 -0.069 RESID 91 (V): N 116.927 116.927 115.388 1.539 RESID 91 (V): HA 3.607 3.607 3.875 -0.268 RESID 91 (V): C 177.964 177.964 177.337 0.627 RESID 91 (V): CA 64.960 64.960 63.775 1.185 RESID 91 (V): CB 31.619 31.619 31.032 0.587 RESID 91 (V): H 7.405 7.405 7.526 -0.121 RESID 92 (F): N 119.026 119.026 117.669 1.357 RESID 92 (F): HA 4.362 4.362 4.344 0.018 RESID 92 (F): C 177.639 177.639 176.014 1.625 RESID 92 (F): CA 57.721 57.721 58.250 -0.529 RESID 92 (F): CB 38.427 38.427 38.828 -0.401 RESID 92 (F): H 7.886 7.886 7.385 0.501 RESID 93 (D): N 118.238 118.238 118.826 -0.588 RESID 93 (D): HA 4.462 4.462 4.793 -0.331 RESID 93 (D): C 176.979 176.979 176.749 0.230 RESID 93 (D): CA 52.148 52.148 53.118 -0.970 RESID 93 (D): CB 38.149 38.149 39.797 -1.648 RESID 93 (D): H 8.009 8.009 7.389 0.620 RESID 94 (K): N 125.792 125.792 125.203 0.589 RESID 94 (K): C 178.213 178.213 177.926 0.287 RESID 94 (K): CA 59.318 59.318 58.928 0.390 RESID 94 (K): CB 31.028 31.028 32.420 -1.392 RESID 94 (K): H 7.428 7.428 8.164 -0.736 RESID 95 (D): N 113.833 113.833 116.132 -2.299 RESID 95 (D): C 177.718 177.718 177.441 0.277 RESID 95 (D): CA 52.945 52.945 53.964 -1.019 RESID 95 (D): CB 39.743 39.743 40.354 -0.611 RESID 95 (D): H 8.159 8.159 8.107 0.052 RESID 96 (G): N 109.414 109.414 108.182 1.232 RESID 96 (G): C 175.093 175.093 175.080 0.013 RESID 96 (G): CA 47.254 47.254 45.807 1.447 RESID 96 (G): H 7.848 7.848 8.183 -0.335 RESID 97 (N): N 119.590 119.590 118.079 1.511 RESID 97 (N): HA 4.612 4.612 4.535 0.077 RESID 97 (N): C 175.937 175.937 176.726 -0.789 RESID 97 (N): CA 52.888 52.888 53.429 -0.541 RESID 97 (N): CB 38.320 38.320 39.416 -1.096 RESID 97 (N): H 8.338 8.338 8.141 0.197 RESID 98 (G): N 112.940 112.940 107.685 5.255 RESID 98 (G): C 172.429 172.429 172.684 -0.255 RESID 98 (G): CA 45.092 45.092 45.084 0.008 RESID 98 (G): H 10.695 10.695 9.140 1.555 RESID 99 (Y): N 115.544 115.544 118.457 -2.913 RESID 99 (Y): HA 5.087 5.087 5.191 -0.104 RESID 99 (Y): C 174.859 174.859 174.735 0.124 RESID 99 (Y): CA 56.018 56.018 57.378 -1.360 RESID 99 (Y): CB 43.353 43.353 41.828 1.525 RESID 99 (Y): H 7.597 7.597 8.475 -0.878 RESID 100 (I): N 127.078 127.078 124.873 2.205 RESID 100 (I): HA 4.789 4.789 4.794 -0.005 RESID 100 (I): C 175.387 175.387 175.925 -0.538 RESID 100 (I): CA 61.006 61.006 60.860 0.146 RESID 100 (I): CB 38.790 38.790 39.840 -1.050 RESID 100 (I): H 10.267 10.267 9.345 0.922 RESID 101 (S): N 124.102 124.102 122.423 1.679 RESID 101 (S): HA 4.417 4.417 5.495 -1.078 RESID 101 (S): C 175.360 175.360 175.434 -0.074 RESID 101 (S): CA 56.036 56.036 55.534 0.502 RESID 101 (S): CB 66.896 66.896 65.633 1.263 RESID 101 (S): H 8.985 8.985 8.925 0.060 RESID 102 (A): N 122.780 122.780 125.318 -2.538 RESID 102 (A): HA 3.744 3.744 3.983 -0.239 RESID 102 (A): C 179.175 179.175 178.662 0.513 RESID 102 (A): CA 56.290 56.290 55.117 1.173 RESID 102 (A): CB 18.027 18.027 18.550 -0.523 RESID 102 (A): H 9.269 9.269 9.149 0.120 RESID 103 (A): N 118.513 118.513 121.240 -2.727 RESID 103 (A): HA 4.011 4.011 3.879 0.132 RESID 103 (A): C 181.521 181.521 178.901 2.620 RESID 103 (A): CA 55.354 55.354 55.278 0.076 RESID 103 (A): CB 18.291 18.291 18.127 0.164 RESID 103 (A): H 8.321 8.321 7.854 0.467 RESID 104 (E): N 119.550 119.550 119.575 -0.025 RESID 104 (E): HA 4.006 4.006 4.114 -0.108 RESID 104 (E): C 179.750 179.750 179.440 0.310 RESID 104 (E): CA 59.169 59.169 59.578 -0.409 RESID 104 (E): CB 29.215 29.215 29.301 -0.086 RESID 104 (E): H 7.867 7.867 8.412 -0.545 RESID 105 (L): N 122.688 122.688 119.902 2.786 RESID 105 (L): HA 3.918 3.918 3.787 0.131 RESID 105 (L): C 178.233 178.233 178.538 -0.305 RESID 105 (L): CA 57.734 57.734 58.172 -0.438 RESID 105 (L): CB 42.020 42.020 41.700 0.320 RESID 105 (L): H 8.746 8.746 7.801 0.945 RESID 106 (R): N 118.835 118.835 118.421 0.414 RESID 106 (R): HA 3.650 3.650 3.748 -0.098 RESID 106 (R): C 178.742 178.742 178.819 -0.077 RESID 106 (R): CA 59.963 59.963 60.232 -0.269 RESID 106 (R): CB 30.046 30.046 29.943 0.103 RESID 106 (R): H 8.684 8.684 8.071 0.613 RESID 107 (H): N 119.258 119.258 118.465 0.793 RESID 107 (H): HA 4.267 4.267 4.253 0.014 RESID 107 (H): C 177.244 177.244 178.190 -0.946 RESID 107 (H): CA 60.152 60.152 59.204 0.948 RESID 107 (H): CB 30.575 30.575 29.600 0.975 RESID 107 (H): H 7.691 7.691 8.058 -0.367 RESID 108 (V): N 118.996 118.996 121.363 -2.367 RESID 108 (V): HA 3.438 3.438 3.756 -0.318 RESID 108 (V): C 177.998 177.998 177.906 0.092 RESID 108 (V): CA 66.431 66.431 66.805 -0.374 RESID 108 (V): CB 31.424 31.424 31.648 -0.224 RESID 108 (V): H 7.599 7.599 8.179 -0.580 RESID 109 (M): N 114.880 114.880 117.360 -2.480 RESID 109 (M): C 179.119 179.119 178.256 0.863 RESID 109 (M): CA 56.979 56.979 58.968 -1.989 RESID 109 (M): CB 29.253 29.253 32.776 -3.523 RESID 109 (M): H 7.911 7.911 8.159 -0.248 RESID 110 (T): N 116.943 116.943 115.175 1.768 RESID 110 (T): HA 4.229 4.229 4.141 0.088 RESID 110 (T): C 178.506 178.506 177.074 1.432 RESID 110 (T): CA 66.573 66.573 65.905 0.668 RESID 110 (T): CB 68.575 68.575 68.364 0.211 RESID 110 (T): H 8.353 8.353 8.417 -0.064 RESID 111 (N): N 123.829 123.829 120.677 3.152 RESID 111 (N): HA 4.362 4.362 4.514 -0.152 RESID 111 (N): C 177.197 177.197 176.777 0.420 RESID 111 (N): CA 55.959 55.959 55.633 0.326 RESID 111 (N): CB 37.223 37.223 38.161 -0.938 RESID 111 (N): H 8.053 8.053 8.209 -0.156 RESID 112 (L): N 119.036 119.036 116.128 2.908 RESID 112 (L): HA 4.170 4.170 4.117 0.053 RESID 112 (L): C 176.377 176.377 177.122 -0.745 RESID 112 (L): CA 55.505 55.505 55.725 -0.220 RESID 112 (L): CB 42.360 42.360 42.783 -0.423 RESID 112 (L): H 7.794 7.794 7.338 0.456 RESID 113 (G): N 106.045 106.045 104.685 1.360 RESID 113 (G): C 174.248 174.248 174.160 0.088 RESID 113 (G): CA 45.307 45.307 44.608 0.699 RESID 113 (G): H 7.741 7.741 7.671 0.070 RESID 114 (E): N 120.556 120.556 120.612 -0.056 RESID 114 (E): HA 4.310 4.310 4.455 -0.145 RESID 114 (E): C 174.993 174.993 175.516 -0.523 RESID 114 (E): CA 54.637 54.637 54.587 0.050 RESID 114 (E): CB 31.217 31.217 30.535 0.682 RESID 114 (E): H 7.980 7.980 7.871 0.109 RESID 115 (K): N 124.986 124.986 126.143 -1.157 RESID 115 (K): HA 4.334 4.334 4.154 0.180 RESID 115 (K): C 175.285 175.285 176.187 -0.902 RESID 115 (K): CA 55.581 55.581 56.818 -1.237 RESID 115 (K): CB 31.973 31.973 32.287 -0.314 RESID 115 (K): H 8.613 8.613 8.449 0.164 RESID 116 (L): N 125.243 125.243 122.172 3.071 RESID 116 (L): HA 4.688 4.688 4.672 0.016 RESID 116 (L): C 178.365 178.365 175.587 2.778 RESID 116 (L): CA 54.348 54.348 53.155 1.193 RESID 116 (L): CB 44.289 44.289 44.043 0.246 RESID 116 (L): H 8.066 8.066 8.234 -0.168 RESID 117 (T): N 114.324 114.324 113.029 1.295 RESID 117 (T): HA 4.713 4.713 4.517 0.196 RESID 117 (T): C 175.539 175.539 174.834 0.705 RESID 117 (T): CA 60.756 60.756 60.702 0.054 RESID 117 (T): CB 71.144 71.144 70.970 0.174 RESID 117 (T): H 9.228 9.228 7.917 1.311 RESID 118 (D): N 121.016 121.016 123.190 -2.174 RESID 118 (D): HA 4.155 4.155 4.219 -0.064 RESID 118 (D): H 8.919 8.919 8.932 -0.013 RESID 119 (E): N 121.016 121.016 118.437 2.579 RESID 119 (E): C 179.204 179.204 178.743 0.461 RESID 119 (E): CA 58.070 58.070 59.528 -1.458 RESID 119 (E): CB 29.044 29.044 29.464 -0.420 RESID 119 (E): H 8.919 8.919 8.595 0.324 RESID 120 (E): N 120.566 120.566 119.471 1.095 RESID 120 (E): HA 4.001 4.001 3.990 0.011 RESID 120 (E): C 180.329 180.329 179.147 1.182 RESID 120 (E): CA 59.091 59.091 59.248 -0.157 RESID 120 (E): CB 30.638 30.638 29.004 1.634 RESID 120 (E): H 7.732 7.732 7.476 0.256 RESID 121 (V): N 121.875 121.875 119.218 2.657 RESID 121 (V): HA 3.465 3.465 3.485 -0.020 RESID 121 (V): C 177.477 177.477 177.776 -0.299 RESID 121 (V): CA 67.171 67.171 66.519 0.652 RESID 121 (V): CB 31.434 31.434 31.447 -0.013 RESID 121 (V): H 8.104 8.104 7.367 0.737 RESID 122 (D): N 120.566 120.566 119.666 0.900 RESID 122 (D): HA 4.335 4.335 4.203 0.132 RESID 122 (D): C 179.298 179.298 177.974 1.324 RESID 122 (D): CA 57.839 57.839 57.760 0.079 RESID 122 (D): CB 40.312 40.312 40.740 -0.428 RESID 122 (D): H 8.089 8.089 8.166 -0.077 RESID 123 (E): N 119.821 119.821 119.562 0.259 RESID 123 (E): HA 4.049 4.049 3.931 0.118 RESID 123 (E): C 178.749 178.749 178.954 -0.205 RESID 123 (E): CA 59.318 59.318 59.099 0.219 RESID 123 (E): CB 29.386 29.386 29.660 -0.274 RESID 123 (E): H 8.105 8.105 8.185 -0.080 RESID 124 (M): N 119.288 119.288 119.713 -0.425 RESID 124 (M): C 180.865 180.865 178.751 2.114 RESID 124 (M): CA 60.684 60.684 59.488 1.196 RESID 124 (M): CB 33.141 33.141 32.555 0.586 RESID 124 (M): H 7.726 7.726 7.962 -0.236 RESID 125 (I): HA 3.729 3.729 3.996 -0.267 RESID 125 (I): C 177.341 177.341 178.192 -0.851 RESID 125 (I): CA 63.801 63.801 64.406 -0.605 RESID 125 (I): CB 35.565 35.565 36.775 -1.210 RESID 126 (R): N 118.555 118.555 120.196 -1.641 RESID 126 (R): C 179.164 179.164 177.844 1.320 RESID 126 (R): CA 59.924 59.924 58.555 1.369 RESID 126 (R): CB 29.865 29.865 29.779 0.086 RESID 126 (R): H 8.380 8.380 8.228 0.152 RESID 127 (E): HA 3.925 3.925 4.356 -0.431 RESID 127 (E): CA 59.057 59.057 57.588 1.469 RESID 127 (E): CB 30.828 30.828 30.263 0.565 RESID 128 (A): N 116.764 116.764 120.585 -3.821 RESID 128 (A): HA 4.417 4.417 4.182 0.235 RESID 128 (A): C 177.885 177.885 177.098 0.787 RESID 128 (A): CA 51.955 51.955 52.810 -0.855 RESID 128 (A): CB 22.567 22.567 20.046 2.521 RESID 128 (A): H 7.152 7.152 7.842 -0.690 RESID 129 (D): N 117.762 117.762 118.616 -0.854 RESID 129 (D): HA 4.477 4.477 4.980 -0.503 RESID 129 (D): C 175.935 175.935 177.832 -1.897 RESID 129 (D): CA 54.515 54.515 52.085 2.430 RESID 129 (D): CB 40.745 40.745 41.945 -1.200 RESID 129 (D): H 8.007 8.007 8.271 -0.264 RESID 130 (I): N 128.249 128.249 122.880 5.369 RESID 130 (I): HA 3.864 3.864 3.953 -0.089 RESID 130 (I): C 177.764 177.764 175.999 1.765 RESID 130 (I): CA 63.548 63.548 63.443 0.105 RESID 130 (I): CB 38.648 38.648 36.980 1.667 RESID 130 (I): H 8.412 8.412 8.773 -0.361 RESID 131 (D): N 116.430 116.430 118.862 -2.432 RESID 131 (D): HA 4.534 4.534 4.692 -0.158 RESID 131 (D): C 178.313 178.313 177.233 1.080 RESID 131 (D): CA 53.884 53.884 54.802 -0.918 RESID 131 (D): CB 39.962 39.962 41.420 -1.458 RESID 131 (D): H 8.254 8.254 8.727 -0.473 RESID 132 (G): N 108.460 108.460 109.412 -0.952 RESID 132 (G): C 175.211 175.211 174.672 0.539 RESID 132 (G): CA 47.603 47.603 46.116 1.487 RESID 132 (G): H 7.547 7.547 8.233 -0.686 RESID 133 (D): N 120.909 120.909 118.559 2.350 RESID 133 (D): HA 4.463 4.463 4.574 -0.111 RESID 133 (D): C 177.691 177.691 177.451 0.240 RESID 133 (D): CA 53.814 53.814 53.629 0.185 RESID 133 (D): CB 40.298 40.298 41.435 -1.137 RESID 133 (D): H 8.339 8.339 8.463 -0.124 RESID 134 (G): N 112.704 112.704 107.559 5.145 RESID 134 (G): C 172.722 172.722 173.482 -0.760 RESID 134 (G): CA 46.037 46.037 44.895 1.142 RESID 134 (G): H 10.396 10.396 7.948 2.448 RESID 135 (Q): N 114.799 114.799 119.803 -5.004 RESID 135 (Q): HA 4.864 4.864 5.195 -0.331 RESID 135 (Q): C 174.760 174.760 174.985 -0.225 RESID 135 (Q): CA 53.321 53.321 54.514 -1.194 RESID 135 (Q): CB 32.065 32.065 32.582 -0.517 RESID 135 (Q): H 7.975 7.975 8.683 -0.708 RESID 136 (V): N 125.364 125.364 126.110 -0.746 RESID 136 (V): HA 5.208 5.208 4.472 0.736 RESID 136 (V): C 175.831 175.831 175.357 0.474 RESID 136 (V): CA 61.817 61.817 61.063 0.754 RESID 136 (V): CB 33.674 33.674 32.377 1.297 RESID 136 (V): H 9.169 9.169 9.040 0.129 RESID 137 (N): N 129.155 129.155 126.994 2.161 RESID 137 (N): C 174.737 174.737 175.757 -1.020 RESID 137 (N): CA 51.351 51.351 50.850 0.501 RESID 137 (N): CB 38.323 38.323 40.393 -2.070 RESID 137 (N): H 9.652 9.652 8.308 1.344 RESID 138 (Y): N 118.504 118.504 121.669 -3.165 RESID 138 (Y): HA 3.279 3.279 3.655 -0.376 RESID 138 (Y): C 176.174 176.174 177.373 -1.199 RESID 138 (Y): CA 62.574 62.574 60.883 1.691 RESID 138 (Y): CB 37.730 37.730 38.124 -0.394 RESID 138 (Y): H 8.460 8.460 8.502 -0.042 RESID 139 (E): N 118.644 118.644 118.168 0.476 RESID 139 (E): HA 3.548 3.548 3.742 -0.194 RESID 139 (E): C 180.265 180.265 178.420 1.845 RESID 139 (E): CA 60.486 60.486 59.789 0.697 RESID 139 (E): CB 28.991 28.991 29.177 -0.186 RESID 139 (E): H 8.136 8.136 8.457 -0.321 RESID 140 (E): N 120.030 120.030 115.073 4.957 RESID 140 (E): HA 3.888 3.888 4.066 -0.178 RESID 140 (E): C 179.627 179.627 177.233 2.394 RESID 140 (E): CA 58.677 58.677 57.731 0.946 RESID 140 (E): CB 29.727 29.727 29.599 0.128 RESID 140 (E): H 8.798 8.798 8.177 0.621 RESID 141 (F): N 123.154 123.154 120.447 2.707 RESID 141 (F): HA 3.697 3.697 4.065 -0.368 RESID 141 (F): C 176.952 176.952 177.647 -0.695 RESID 141 (F): CA 62.052 62.052 60.164 1.888 RESID 141 (F): CB 40.131 40.131 39.965 0.166 RESID 141 (F): H 8.633 8.633 7.611 1.022 RESID 142 (V): N 120.046 120.046 117.803 2.243 RESID 142 (V): HA 2.956 2.956 3.666 -0.710 RESID 142 (V): C 179.627 179.627 177.281 2.346 RESID 142 (V): CA 67.243 67.243 64.567 2.676 RESID 142 (V): CB 31.140 31.140 30.371 0.769 RESID 142 (V): H 8.894 8.894 8.254 0.640 RESID 143 (Q): N 118.996 118.996 120.391 -1.395 RESID 143 (Q): HA 3.776 3.776 3.981 -0.205 RESID 143 (Q): C 178.443 178.443 177.870 0.573 RESID 143 (Q): CA 59.129 59.129 58.414 0.715 RESID 143 (Q): CB 27.743 27.743 28.055 -0.312 RESID 143 (Q): H 7.627 7.627 7.679 -0.052 RESID 144 (M): N 116.361 116.361 118.191 -1.830 RESID 144 (M): HA 4.169 4.169 4.056 0.113 RESID 144 (M): C 178.418 178.418 176.932 1.486 RESID 144 (M): CA 56.137 56.137 57.847 -1.710 RESID 144 (M): CB 31.095 31.095 32.419 -1.324 RESID 144 (M): H 7.179 7.179 7.274 -0.095 RESID 145 (M): N 115.373 115.373 116.925 -1.552 RESID 145 (M): HA 4.334 4.334 4.540 -0.206 RESID 145 (M): C 177.217 177.217 175.643 1.574 RESID 145 (M): CA 55.296 55.296 55.257 0.039 RESID 145 (M): CB 34.458 34.458 34.059 0.398 RESID 145 (M): H 7.776 7.776 7.715 0.061 RESID 146 (T): N 107.988 107.988 112.793 -4.805 RESID 146 (T): HA 4.239 4.239 4.434 -0.195 RESID 146 (T): C 175.378 175.378 174.853 0.525 RESID 146 (T): CA 61.625 61.625 61.654 -0.029 RESID 146 (T): CB 70.817 70.817 68.400 2.417 RESID 146 (T): H 7.736 7.736 7.724 0.012 RESID 147 (G): N 110.157 110.157 110.236 -0.079 RESID 147 (G): C 174.046 174.046 174.109 -0.063 RESID 147 (G): CA 45.544 45.544 44.757 0.787 RESID 147 (G): H 7.793 7.793 8.164 -0.371 RESID 150 (T): HA 4.239 4.239 4.399 -0.160 RESID 150 (T): C 174.397 174.397 173.487 0.910 RESID 150 (T): CA 61.260 61.260 61.264 -0.004 RESID 150 (T): CB 70.358 70.358 68.879 1.479 RESID 151 (A): N 126.304 126.304 123.369 2.935 RESID 151 (A): HA 4.288 4.288 4.901 -0.613 RESID 151 (A): C 177.678 177.678 176.349 1.329 RESID 151 (A): CA 52.148 52.148 50.271 1.877 RESID 151 (A): CB 19.419 19.419 21.299 -1.881 RESID 151 (A): H 8.618 8.618 7.485 1.133 RESID 152 (A): N 123.861 123.861 121.477 2.384 RESID 152 (A): HA 4.118 4.118 4.386 -0.268 RESID 152 (A): C 178.823 178.823 178.305 0.518 RESID 152 (A): CA 53.494 53.494 51.561 1.933 RESID 152 (A): CB 18.757 18.757 18.319 0.438 RESID 152 (A): H 8.354 8.354 8.743 -0.389 RESID 153 (G): N 109.984 109.984 107.529 2.455 RESID 153 (G): C 174.389 174.389 175.657 -1.268 RESID 153 (G): CA 45.131 45.131 47.120 -1.989 RESID 153 (G): H 9.028 9.028 8.457 0.571 RESID 154 (S): N 113.934 113.934 118.304 -4.370 RESID 154 (S): HA 4.255 4.255 3.988 0.267 RESID 154 (S): C 177.929 177.929 176.879 1.050 RESID 154 (S): CA 59.379 59.379 61.504 -2.125 RESID 154 (S): CB 64.090 64.090 62.756 1.334 RESID 154 (S): H 7.962 7.962 8.174 -0.212 RESID 155 (G): N 115.337 115.337 109.149 6.188 RESID 155 (G): C 175.891 175.891 175.466 0.425 RESID 155 (G): CA 47.646 47.646 46.736 0.910 RESID 155 (G): H 9.451 9.451 7.746 1.705 RESID 156 (W): N 119.600 119.600 121.804 -2.204 RESID 156 (W): HA 4.271 4.271 4.352 -0.081 RESID 156 (W): C 178.947 178.947 179.003 -0.056 RESID 156 (W): CA 60.164 60.164 60.477 -0.313 RESID 156 (W): CB 29.603 29.603 29.079 0.524 RESID 156 (W): H 8.542 8.542 7.371 1.171 RESID 157 (R): N 118.583 118.583 118.810 -0.227 RESID 157 (R): HA 3.982 3.982 4.149 -0.167 RESID 157 (R): C 177.894 177.894 178.708 -0.814 RESID 157 (R): CA 59.338 59.338 58.705 0.633 RESID 157 (R): CB 30.057 30.057 29.559 0.498 RESID 157 (R): H 7.747 7.747 8.505 -0.758 RESID 158 (K): N 117.033 117.033 120.765 -3.732 RESID 158 (K): HA 3.943 3.943 4.111 -0.168 RESID 158 (K): C 176.973 176.973 178.791 -1.818 RESID 158 (K): CA 60.374 60.374 60.087 0.286 RESID 158 (K): CB 32.291 32.291 32.364 -0.073 RESID 158 (K): H 7.529 7.529 7.948 -0.419 RESID 159 (I): N 116.553 116.553 120.177 -3.624 RESID 159 (I): HA 3.544 3.544 3.769 -0.225 RESID 159 (I): C 176.894 176.894 177.059 -0.165 RESID 159 (I): CA 65.516 65.516 65.249 0.267 RESID 159 (I): CB 37.804 37.804 38.069 -0.265 RESID 159 (I): H 7.348 7.348 8.209 -0.861 RESID 160 (K): N 119.278 119.278 119.769 -0.491 RESID 160 (K): HA 4.039 4.039 4.413 -0.374 RESID 160 (K): C 178.566 178.566 179.176 -0.610 RESID 160 (K): CA 60.374 60.374 59.768 0.606 RESID 160 (K): CB 32.818 32.818 32.246 0.572 RESID 160 (K): H 8.225 8.225 8.322 -0.097 RESID 161 (L): N 117.056 117.056 121.168 -4.112 RESID 161 (L): HA 4.060 4.060 4.222 -0.162 RESID 161 (L): C 178.977 178.977 178.952 0.025 RESID 161 (L): CA 58.024 58.024 57.849 0.175 RESID 161 (L): CB 41.982 41.982 41.880 0.101 RESID 161 (L): H 8.057 8.057 8.084 -0.027 RESID 162 (A): N 121.814 121.814 122.276 -0.462 RESID 162 (A): HA 4.092 4.092 4.421 -0.329 RESID 162 (A): C 178.374 178.374 179.791 -1.417 RESID 162 (A): CA 55.790 55.790 55.279 0.512 RESID 162 (A): CB 18.325 18.325 18.873 -0.548 RESID 162 (A): H 8.170 8.170 8.312 -0.142 RESID 163 (V): N 115.449 115.449 115.688 -0.239 RESID 163 (V): HA 3.618 3.618 3.815 -0.197 RESID 163 (V): C 178.362 178.362 177.596 0.766 RESID 163 (V): CA 66.272 66.272 65.837 0.435 RESID 163 (V): CB 32.037 32.037 31.439 0.598 RESID 163 (V): H 8.499 8.499 8.212 0.287 RESID 164 (R): N 115.775 115.775 121.670 -5.895 RESID 164 (R): HA 4.197 4.197 4.403 -0.206 RESID 164 (R): C 178.938 178.938 179.425 -0.487 RESID 164 (R): CA 57.683 57.683 59.092 -1.409 RESID 164 (R): CB 29.834 29.834 30.516 -0.682 RESID 164 (R): H 8.165 8.165 8.394 -0.229 RESID 165 (G): N 105.570 105.570 107.174 -1.604 RESID 165 (G): C 173.134 173.134 175.161 -2.027 RESID 165 (G): CA 46.742 46.742 46.370 0.372 RESID 165 (G): H 8.455 8.455 8.200 0.255 RESID 166 (A): N 120.648 120.648 123.208 -2.560 RESID 166 (A): HA 4.342 4.342 4.405 -0.063 RESID 166 (A): C 176.155 176.155 177.609 -1.454 RESID 166 (A): CA 51.773 51.773 53.918 -2.145 RESID 166 (A): CB 19.478 19.478 19.257 0.221 RESID 166 (A): H 7.826 7.826 7.995 -0.169 RESID 167 (Q): N 117.315 117.315 117.524 -0.209 RESID 167 (Q): HA 4.277 4.277 4.456 -0.179 RESID 167 (Q): C 175.571 175.571 175.173 0.398 RESID 167 (Q): CA 55.927 55.927 54.964 0.963 RESID 167 (Q): CB 30.185 30.185 29.814 0.371 RESID 167 (Q): H 7.498 7.498 7.586 -0.088 RESID 168 (A): N 126.706 126.706 128.412 -1.706 RESID 168 (A): HA 4.279 4.279 4.061 0.218 RESID 168 (A): C 177.227 177.227 177.594 -0.367 RESID 168 (A): CA 52.066 52.066 54.400 -2.334 RESID 168 (A): CB 19.706 19.706 19.331 0.375 RESID 168 (A): H 8.534 8.534 8.777 -0.243 N HA C CA CB H RESID 10 (A): -1.978 0.095 1.370 0.230 -0.172 -0.407 RESID 11 (E): 0.495 0.176 0.348 0.768 0.336 0.039 RESID 12 (F): 0.505 0.468 0.894 0.304 0.080 1.417 RESID 13 (K): 3.630 -0.097 -0.010 0.112 -0.413 0.394 RESID 14 (E): 1.458 -0.125 0.707 0.368 0.239 -0.537 RESID 15 (A): -1.328 -0.105 -1.208 -0.192 -0.395 -0.200 RESID 16 (F): 1.775 0.100 0.629 1.912 -0.621 0.352 RESID 17 (S): -3.183 0.130 -1.144 0.126 -0.046 -0.479 RESID 18 (L): 2.964 -0.262 -0.226 0.427 -0.474 -0.515 RESID 19 (F): -3.438 ----- 0.853 -1.170 1.881 0.009 RESID 22 (D): ----- -0.020 ----- -0.894 -0.779 ----- RESID 23 (G): 0.239 ----- -0.246 1.108 ----- -0.762 RESID 24 (D): 0.551 -0.010 -0.445 0.078 -0.701 -0.126 RESID 25 (G): 4.477 ----- 0.141 0.445 ----- 2.536 RESID 26 (T): -0.216 0.257 0.335 -1.940 1.453 -0.312 RESID 27 (I): 4.396 0.113 1.102 0.551 -2.158 1.042 RESID 28 (T): -4.281 0.034 0.398 -1.040 1.638 0.031 RESID 29 (T): -6.311 0.179 0.936 -0.198 -0.319 0.249 RESID 30 (K): -0.433 0.079 0.880 -0.356 0.637 -0.325 RESID 31 (E): 2.840 0.100 0.772 -0.365 0.567 -0.519 RESID 32 (L): 0.428 0.347 0.177 0.313 1.141 0.989 RESID 33 (G): -1.617 ----- -0.324 0.946 ----- 0.191 RESID 34 (T): 0.182 0.031 0.352 1.426 0.106 0.023 RESID 35 (V): 0.430 0.079 0.730 -0.500 0.532 -1.031 RESID 36 (M): -1.224 ----- -0.005 0.952 -0.108 -0.168 RESID 37 (R): ----- ----- ----- 0.270 0.181 ----- RESID 38 (S): ----- -0.191 -1.412 -0.047 -0.014 ----- RESID 39 (L): 0.026 -0.048 -1.322 0.471 1.298 -0.190 RESID 40 (G): -2.635 ----- -0.456 1.095 ----- -0.593 RESID 41 (Q): -1.523 ----- -0.736 ----- 1.410 0.013 RESID 43 (P): ----- 0.218 1.575 -0.357 -0.434 ----- RESID 44 (T): -4.123 0.160 -0.557 1.299 0.482 0.949 RESID 45 (E): -0.883 0.063 0.757 -0.681 -0.517 -0.236 RESID 46 (A): -0.307 -0.041 0.419 -0.345 0.005 -0.130 RESID 47 (E): -2.933 -0.044 1.048 -0.481 0.690 -0.095 RESID 48 (L): -0.003 0.191 -0.691 -0.798 1.272 -0.268 RESID 49 (Q): 1.617 -0.244 -0.412 0.378 0.735 0.095 RESID 50 (D): -0.881 -0.013 0.139 0.759 -0.009 0.069 RESID 51 (M): -0.898 -0.051 0.592 1.083 0.742 -0.335 RESID 52 (I): -0.472 -0.146 -0.871 0.340 0.597 -0.734 RESID 53 (N): 0.687 -0.143 -0.420 0.695 0.218 0.345 RESID 54 (E): -2.232 -0.236 0.281 0.999 0.110 -0.485 RESID 55 (V): -4.241 0.191 1.039 -0.124 0.464 -0.329 RESID 56 (D): 1.271 -0.572 0.184 0.570 -1.616 0.135 RESID 57 (A): -25.487 -0.064 -0.104 0.308 -0.312 -0.854 RESID 58 (D): -3.457 -0.010 0.590 -1.545 -1.977 -0.059 RESID 59 (G): -1.784 ----- 0.754 2.037 ----- -0.467 RESID 60 (N): ----- -0.174 ----- ----- ----- ----- RESID 61 (G): 3.006 ----- 0.256 0.542 ----- 1.366 RESID 62 (T): -1.171 -0.099 0.115 0.175 -0.313 -0.396 RESID 63 (I): 0.879 0.303 0.623 -0.079 -0.642 0.054 RESID 64 (D): 0.156 0.419 -0.681 -0.524 -1.034 -0.208 RESID 65 (F): -2.097 -0.062 -0.778 2.406 -0.771 0.027 RESID 66 (P): ----- 0.486 1.575 1.619 -0.033 ----- RESID 67 (E): -0.594 ----- 0.046 -0.777 0.533 -0.478 RESID 68 (F): 3.098 -0.032 0.089 0.034 1.040 1.456 RESID 69 (L): -0.220 -0.186 0.604 -0.673 -0.765 0.847 RESID 70 (T): 1.272 0.704 -0.298 0.175 -0.290 -0.523 RESID 71 (M): 0.167 -0.195 0.597 0.940 1.680 0.020 RESID 72 (M): -0.954 -0.108 -0.018 -1.463 -0.030 0.465 RESID 73 (A): 1.663 0.099 1.472 0.150 0.293 0.147 RESID 74 (R): -1.919 0.038 0.255 -0.078 0.645 0.023 RESID 75 (K): -0.339 -0.039 0.611 -0.318 -0.005 -0.009 RESID 76 (M): -2.454 ----- ----- ----- ----- -0.127 RESID 78 (D): ----- -0.204 0.747 2.114 -1.951 ----- RESID 79 (T): -0.417 0.108 -0.180 -2.298 0.921 -0.430 RESID 80 (D): 5.948 0.407 0.588 -0.535 1.294 -0.180 RESID 81 (S): 5.849 -0.403 -1.303 -0.501 -0.563 0.645 RESID 82 (E): 0.603 0.096 -0.071 -0.403 0.261 -0.233 RESID 83 (E): 0.181 -0.070 -0.369 -0.511 0.408 -1.065 RESID 84 (E): 0.578 -0.020 -0.062 0.176 -0.091 -0.146 RESID 85 (I): 0.932 -0.126 -0.423 -0.173 -0.382 -0.535 RESID 86 (R): 3.026 0.258 0.817 1.033 0.817 0.012 RESID 87 (E): -1.550 0.205 0.113 -0.195 -0.431 -0.039 RESID 88 (A): -1.485 0.372 -0.305 -0.061 -0.292 -0.147 RESID 89 (F): -1.435 ----- -1.187 2.046 -0.059 0.885 RESID 90 (R): -2.787 0.017 0.793 1.181 0.152 -0.069 RESID 91 (V): 1.539 -0.268 0.627 1.185 0.587 -0.121 RESID 92 (F): 1.357 0.018 1.625 -0.529 -0.401 0.501 RESID 93 (D): -0.588 -0.331 0.230 -0.970 -1.648 0.620 RESID 94 (K): 0.589 ----- 0.287 0.390 -1.392 -0.736 RESID 95 (D): -2.299 ----- 0.277 -1.019 -0.611 0.052 RESID 96 (G): 1.232 ----- 0.013 1.447 ----- -0.335 RESID 97 (N): 1.511 0.077 -0.789 -0.541 -1.096 0.197 RESID 98 (G): 5.255 ----- -0.255 0.008 ----- 1.555 RESID 99 (Y): -2.913 -0.104 0.124 -1.360 1.525 -0.878 RESID 100 (I): 2.205 -0.005 -0.538 0.146 -1.050 0.922 RESID 101 (S): 1.679 -1.078 -0.074 0.502 1.263 0.060 RESID 102 (A): -2.538 -0.239 0.513 1.173 -0.523 0.120 RESID 103 (A): -2.727 0.132 2.620 0.076 0.164 0.467 RESID 104 (E): -0.025 -0.108 0.310 -0.409 -0.086 -0.545 RESID 105 (L): 2.786 0.131 -0.305 -0.438 0.320 0.945 RESID 106 (R): 0.414 -0.098 -0.077 -0.269 0.103 0.613 RESID 107 (H): 0.793 0.014 -0.946 0.948 0.975 -0.367 RESID 108 (V): -2.367 -0.318 0.092 -0.374 -0.224 -0.580 RESID 109 (M): -2.480 ----- 0.863 -1.989 -3.523 -0.248 RESID 110 (T): 1.768 0.088 1.432 0.668 0.211 -0.064 RESID 111 (N): 3.152 -0.152 0.420 0.326 -0.938 -0.156 RESID 112 (L): 2.908 0.053 -0.745 -0.220 -0.423 0.456 RESID 113 (G): 1.360 ----- 0.088 0.699 ----- 0.070 RESID 114 (E): -0.056 -0.145 -0.523 0.050 0.682 0.109 RESID 115 (K): -1.157 0.180 -0.902 -1.237 -0.314 0.164 RESID 116 (L): 3.071 0.016 2.778 1.193 0.246 -0.168 RESID 117 (T): 1.295 0.196 0.705 0.054 0.174 1.311 RESID 118 (D): -2.174 -0.064 ----- ----- ----- -0.013 RESID 119 (E): 2.579 ----- 0.461 -1.458 -0.420 0.324 RESID 120 (E): 1.095 0.011 1.182 -0.157 1.634 0.256 RESID 121 (V): 2.657 -0.020 -0.299 0.652 -0.013 0.737 RESID 122 (D): 0.900 0.132 1.324 0.079 -0.428 -0.077 RESID 123 (E): 0.259 0.118 -0.205 0.219 -0.274 -0.080 RESID 124 (M): -0.425 ----- 2.114 1.196 0.586 -0.236 RESID 125 (I): ----- -0.267 -0.851 -0.605 -1.210 ----- RESID 126 (R): -1.641 ----- 1.320 1.369 0.086 0.152 RESID 127 (E): ----- -0.431 ----- 1.469 0.565 ----- RESID 128 (A): -3.821 0.235 0.787 -0.855 2.521 -0.690 RESID 129 (D): -0.854 -0.503 -1.897 2.430 -1.200 -0.264 RESID 130 (I): 5.369 -0.089 1.765 0.105 1.667 -0.361 RESID 131 (D): -2.432 -0.158 1.080 -0.918 -1.458 -0.473 RESID 132 (G): -0.952 ----- 0.539 1.487 ----- -0.686 RESID 133 (D): 2.350 -0.111 0.240 0.185 -1.137 -0.124 RESID 134 (G): 5.145 ----- -0.760 1.142 ----- 2.448 RESID 135 (Q): -5.004 -0.331 -0.225 -1.194 -0.517 -0.708 RESID 136 (V): -0.746 0.736 0.474 0.754 1.297 0.129 RESID 137 (N): 2.161 ----- -1.020 0.501 -2.070 1.344 RESID 138 (Y): -3.165 -0.376 -1.199 1.691 -0.394 -0.042 RESID 139 (E): 0.476 -0.194 1.845 0.697 -0.186 -0.321 RESID 140 (E): 4.957 -0.178 2.394 0.946 0.128 0.621 RESID 141 (F): 2.707 -0.368 -0.695 1.888 0.166 1.022 RESID 142 (V): 2.243 -0.710 2.346 2.676 0.769 0.640 RESID 143 (Q): -1.395 -0.205 0.573 0.715 -0.312 -0.052 RESID 144 (M): -1.830 0.113 1.486 -1.710 -1.324 -0.095 RESID 145 (M): -1.552 -0.206 1.574 0.039 0.398 0.061 RESID 146 (T): -4.805 -0.195 0.525 -0.029 2.417 0.012 RESID 147 (G): -0.079 ----- -0.063 0.787 ----- -0.371 RESID 150 (T): ----- -0.160 0.910 -0.004 1.479 ----- RESID 151 (A): 2.935 -0.613 1.329 1.877 -1.881 1.133 RESID 152 (A): 2.384 -0.268 0.518 1.933 0.438 -0.389 RESID 153 (G): 2.455 ----- -1.268 -1.989 ----- 0.571 RESID 154 (S): -4.370 0.267 1.050 -2.125 1.334 -0.212 RESID 155 (G): 6.188 ----- 0.425 0.910 ----- 1.705 RESID 156 (W): -2.204 -0.081 -0.056 -0.313 0.524 1.171 RESID 157 (R): -0.227 -0.167 -0.814 0.633 0.498 -0.758 RESID 158 (K): -3.732 -0.168 -1.818 0.286 -0.073 -0.419 RESID 159 (I): -3.624 -0.225 -0.165 0.267 -0.265 -0.861 RESID 160 (K): -0.491 -0.374 -0.610 0.606 0.572 -0.097 RESID 161 (L): -4.112 -0.162 0.025 0.175 0.101 -0.027 RESID 162 (A): -0.462 -0.329 -1.417 0.512 -0.548 -0.142 RESID 163 (V): -0.239 -0.197 0.766 0.435 0.598 0.287 RESID 164 (R): -5.895 -0.206 -0.487 -1.409 -0.682 -0.229 RESID 165 (G): -1.604 ----- -2.027 0.372 ----- 0.255 RESID 166 (A): -2.560 -0.063 -1.454 -2.145 0.221 -0.169 RESID 167 (Q): -0.209 -0.179 0.398 0.963 0.371 -0.088 RESID 168 (A): -1.706 0.218 -0.367 -2.334 0.375 -0.243 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 144 Average Difference: 0.291 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 137 Average Difference: 0.004 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 148 Average Difference: -0.193 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 150 Average Difference: -0.193 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 136 Average Difference: -0.041 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 144 Average Difference: -0.054 +/- 0.630 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.824 -5.091 RESID 9 (I): HA 3.757 3.757 4.057 -0.300 RESID 9 (I): C 177.828 177.828 177.539 0.289 RESID 9 (I): CA 65.604 65.604 62.217 3.387 RESID 9 (I): CB 37.598 37.598 37.341 0.257 RESID 9 (I): H 7.366 7.366 8.150 -0.784 RESID 10 (A): N 121.080 121.080 123.007 -1.927 RESID 10 (A): HA 4.075 4.075 4.035 0.040 RESID 10 (A): C 180.921 180.921 179.615 1.306 RESID 10 (A): CA 55.603 55.603 55.309 0.294 RESID 10 (A): CB 17.984 17.984 17.847 0.137 RESID 10 (A): H 8.039 8.039 8.306 -0.267 RESID 11 (E): N 119.580 119.580 118.714 0.866 RESID 11 (E): HA 4.089 4.089 3.972 0.117 RESID 11 (E): C 179.561 179.561 179.021 0.540 RESID 11 (E): CA 59.885 59.885 58.988 0.897 RESID 11 (E): CB 29.463 29.463 28.660 0.803 RESID 11 (E): H 7.741 7.741 8.004 -0.263 RESID 12 (F): N 118.509 118.509 118.031 0.478 RESID 12 (F): HA 4.826 4.826 4.453 0.373 RESID 12 (F): C 179.000 179.000 178.513 0.487 RESID 12 (F): CA 60.164 60.164 59.826 0.338 RESID 12 (F): CB 38.110 38.110 37.798 0.312 RESID 12 (F): H 8.470 8.470 7.334 1.136 RESID 13 (K): N 123.523 123.523 120.150 3.373 RESID 13 (K): HA 4.026 4.026 4.104 -0.078 RESID 13 (K): C 179.260 179.260 178.872 0.388 RESID 13 (K): CA 60.164 60.164 60.111 0.053 RESID 13 (K): CB 31.833 31.833 32.231 -0.398 RESID 13 (K): H 9.171 9.171 8.719 0.452 RESID 14 (E): N 120.415 120.415 119.001 1.414 RESID 14 (E): HA 4.095 4.095 4.175 -0.080 RESID 14 (E): C 179.851 179.851 178.814 1.037 RESID 14 (E): CA 59.586 59.586 59.127 0.459 RESID 14 (E): CB 29.561 29.561 29.780 -0.219 RESID 14 (E): H 7.822 7.822 8.202 -0.380 RESID 15 (A): N 122.143 122.143 122.634 -0.491 RESID 15 (A): HA 4.130 4.130 4.117 0.013 RESID 15 (A): C 178.222 178.222 178.780 -0.558 RESID 15 (A): CA 55.190 55.190 55.282 -0.092 RESID 15 (A): CB 18.502 18.502 18.909 -0.407 RESID 15 (A): H 8.244 8.244 8.449 -0.205 RESID 16 (F): N 119.809 119.809 117.331 2.478 RESID 16 (F): HA 4.012 4.012 4.607 -0.595 RESID 16 (F): C 177.444 177.444 176.701 0.743 RESID 16 (F): CA 62.064 62.064 59.844 2.220 RESID 16 (F): CB 39.432 39.432 40.654 -1.222 RESID 16 (F): H 8.891 8.891 8.425 0.466 RESID 17 (S): N 112.631 112.631 116.329 -3.698 RESID 17 (S): HA 4.034 4.034 3.950 0.084 RESID 17 (S): C 174.675 174.675 175.694 -1.019 RESID 17 (S): CA 61.507 61.507 61.623 -0.116 RESID 17 (S): CB 63.414 63.414 63.505 -0.091 RESID 17 (S): H 7.910 7.910 8.368 -0.458 RESID 18 (L): N 120.614 120.614 117.091 3.523 RESID 18 (L): HA 4.012 4.012 4.106 -0.094 RESID 18 (L): C 177.366 177.366 176.710 0.656 RESID 18 (L): CA 57.386 57.386 56.723 0.663 RESID 18 (L): CB 41.595 41.595 41.733 -0.138 RESID 18 (L): H 7.423 7.423 7.748 -0.325 RESID 19 (F): N 114.602 114.602 117.002 -2.400 RESID 19 (F): C 176.961 176.961 176.404 0.557 RESID 19 (F): CA 59.484 59.484 59.493 -0.009 RESID 19 (F): CB 40.769 40.769 39.313 1.456 RESID 19 (F): H 7.254 7.254 7.259 -0.005 RESID 22 (D): HA 4.575 4.575 4.598 -0.023 RESID 22 (D): CA 52.648 52.648 54.366 -1.718 RESID 22 (D): CB 40.010 40.010 40.858 -0.848 RESID 23 (G): N 108.244 108.244 107.834 0.410 RESID 23 (G): C 175.188 175.188 174.500 0.688 RESID 23 (G): CA 47.403 47.403 45.794 1.609 RESID 23 (G): H 7.555 7.555 8.228 -0.673 RESID 24 (D): N 120.667 120.667 120.399 0.268 RESID 24 (D): HA 4.469 4.469 4.619 -0.150 RESID 24 (D): C 177.457 177.457 177.782 -0.325 RESID 24 (D): CA 53.792 53.792 53.255 0.537 RESID 24 (D): CB 40.516 40.516 41.729 -1.213 RESID 24 (D): H 8.397 8.397 8.516 -0.119 RESID 25 (G): N 112.989 112.989 109.219 3.770 RESID 25 (G): C 173.639 173.639 173.516 0.123 RESID 25 (G): CA 45.501 45.501 45.578 -0.077 RESID 25 (G): H 10.592 10.592 9.305 1.287 RESID 26 (T): N 112.948 112.948 113.285 -0.337 RESID 26 (T): HA 5.282 5.282 5.247 0.035 RESID 26 (T): C 172.853 172.853 173.054 -0.201 RESID 26 (T): CA 59.817 59.817 60.896 -1.079 RESID 26 (T): CB 72.465 72.465 71.620 0.845 RESID 26 (T): H 8.121 8.121 8.240 -0.119 RESID 27 (I): N 127.195 127.195 124.561 2.634 RESID 27 (I): HA 4.913 4.913 4.711 0.202 RESID 27 (I): C 176.091 176.091 175.218 0.873 RESID 27 (I): CA 60.765 60.765 60.384 0.381 RESID 27 (I): CB 39.705 39.705 41.941 -2.236 RESID 27 (I): H 9.867 9.867 8.554 1.313 RESID 28 (T): N 116.655 116.655 121.571 -4.916 RESID 28 (T): HA 4.790 4.790 4.753 0.037 RESID 28 (T): C 176.696 176.696 176.233 0.463 RESID 28 (T): CA 59.590 59.590 61.368 -1.778 RESID 28 (T): CB 72.457 72.457 70.508 1.949 RESID 28 (T): H 8.457 8.457 8.651 -0.194 RESID 29 (T): N 111.878 111.878 117.399 -5.521 RESID 29 (T): HA 4.188 4.188 3.857 0.331 RESID 29 (T): C 177.399 177.399 176.123 1.276 RESID 29 (T): CA 66.386 66.386 67.629 -1.243 RESID 29 (T): CB 67.726 67.726 68.281 -0.555 RESID 29 (T): H 9.211 9.211 9.048 0.163 RESID 30 (K): N 121.140 121.140 121.572 -0.432 RESID 30 (K): HA 4.077 4.077 3.935 0.142 RESID 30 (K): C 179.793 179.793 178.278 1.515 RESID 30 (K): CA 59.292 59.292 59.382 -0.090 RESID 30 (K): CB 32.447 32.447 31.295 1.152 RESID 30 (K): H 7.580 7.580 8.431 -0.852 RESID 31 (E): N 121.865 121.865 120.065 1.800 RESID 31 (E): HA 3.994 3.994 4.011 -0.017 RESID 31 (E): C 179.355 179.355 178.936 0.419 RESID 31 (E): CA 59.633 59.633 59.103 0.530 RESID 31 (E): CB 29.852 29.852 29.405 0.447 RESID 31 (E): H 7.708 7.708 7.595 0.113 RESID 32 (L): N 120.597 120.597 117.777 2.820 RESID 32 (L): HA 4.116 4.116 3.823 0.293 RESID 32 (L): C 178.885 178.885 179.039 -0.154 RESID 32 (L): CA 58.361 58.361 58.114 0.247 RESID 32 (L): CB 43.036 43.036 40.705 2.331 RESID 32 (L): H 8.688 8.688 7.554 1.134 RESID 33 (G): N 104.837 104.837 107.725 -2.888 RESID 33 (G): C 175.123 175.123 175.845 -0.722 RESID 33 (G): CA 48.247 48.247 47.639 0.608 RESID 33 (G): H 8.694 8.694 8.707 -0.013 RESID 34 (T): N 117.631 117.631 119.291 -1.660 RESID 34 (T): HA 3.899 3.899 3.945 -0.046 RESID 34 (T): C 176.951 176.951 176.939 0.012 RESID 34 (T): CA 67.234 67.234 66.840 0.395 RESID 34 (T): CB 68.863 68.863 68.434 0.429 RESID 34 (T): H 7.960 7.960 7.967 -0.007 RESID 35 (V): N 121.659 121.659 122.078 -0.419 RESID 35 (V): HA 3.517 3.517 3.678 -0.161 RESID 35 (V): C 178.265 178.265 177.874 0.391 RESID 35 (V): CA 66.675 66.675 66.639 0.036 RESID 35 (V): CB 31.293 31.293 31.232 0.061 RESID 35 (V): H 7.358 7.358 8.182 -0.824 RESID 36 (M): N 117.456 117.456 117.035 0.421 RESID 36 (M): C 179.088 179.088 178.832 0.256 RESID 36 (M): CA 60.477 60.477 58.383 2.094 RESID 36 (M): CB 32.443 32.443 31.899 0.544 RESID 36 (M): H 8.194 8.194 8.161 0.033 RESID 37 (R): CA 59.147 59.147 59.210 -0.063 RESID 37 (R): CB 30.350 30.350 30.274 0.076 RESID 38 (S): HA 4.085 4.085 4.432 -0.347 RESID 38 (S): C 173.788 173.788 175.135 -1.347 RESID 38 (S): CA 61.617 61.617 59.829 1.788 RESID 38 (S): CB 62.943 62.943 63.231 -0.288 RESID 39 (L): N 119.003 119.003 120.912 -1.909 RESID 39 (L): HA 4.494 4.494 4.515 -0.021 RESID 39 (L): C 176.470 176.470 176.931 -0.461 RESID 39 (L): CA 53.679 53.679 52.993 0.686 RESID 39 (L): CB 41.514 41.514 40.923 0.591 RESID 39 (L): H 7.230 7.230 7.443 -0.213 RESID 40 (G): N 105.026 105.026 106.634 -1.608 RESID 40 (G): C 174.322 174.322 174.586 -0.264 RESID 40 (G): CA 46.215 46.215 45.344 0.871 RESID 40 (G): H 7.698 7.698 7.598 0.100 RESID 41 (Q): N 117.929 117.929 120.084 -2.155 RESID 41 (Q): C 174.557 174.557 174.594 -0.037 RESID 41 (Q): CB 30.844 30.844 31.700 -0.856 RESID 41 (Q): H 7.866 7.866 7.550 0.316 RESID 43 (P): HA 4.736 4.736 4.544 0.192 RESID 43 (P): C 177.805 177.805 176.178 1.627 RESID 43 (P): CA 62.505 62.505 62.968 -0.463 RESID 43 (P): CB 32.162 32.162 32.482 -0.320 RESID 44 (T): N 113.167 113.167 116.092 -2.925 RESID 44 (T): HA 4.684 4.684 4.511 0.173 RESID 44 (T): C 175.139 175.139 175.711 -0.572 RESID 44 (T): CA 60.556 60.556 59.620 0.936 RESID 44 (T): CB 71.064 71.064 71.338 -0.274 RESID 44 (T): H 8.798 8.798 7.765 1.033 RESID 45 (E): N 120.673 120.673 120.800 -0.127 RESID 45 (E): HA 3.991 3.991 4.062 -0.071 RESID 45 (E): C 178.940 178.940 178.892 0.048 RESID 45 (E): CA 59.901 59.901 59.910 -0.009 RESID 45 (E): CB 29.029 29.029 28.945 0.084 RESID 45 (E): H 8.812 8.812 8.998 -0.186 RESID 46 (A): N 120.576 120.576 121.156 -0.580 RESID 46 (A): HA 3.967 3.967 4.143 -0.176 RESID 46 (A): C 180.290 180.290 180.127 0.163 RESID 46 (A): CA 54.919 54.919 55.077 -0.158 RESID 46 (A): CB 18.161 18.161 18.196 -0.035 RESID 46 (A): H 8.276 8.276 8.431 -0.155 RESID 47 (E): N 116.104 116.104 119.086 -2.982 RESID 47 (E): HA 4.000 4.000 4.041 -0.041 RESID 47 (E): C 180.224 180.224 179.046 1.178 RESID 47 (E): CA 58.931 58.931 59.012 -0.081 RESID 47 (E): CB 29.989 29.989 29.150 0.839 RESID 47 (E): H 7.425 7.425 7.757 -0.332 RESID 48 (L): N 120.425 120.425 119.759 0.666 RESID 48 (L): HA 4.050 4.050 3.908 0.142 RESID 48 (L): C 178.551 178.551 179.176 -0.625 RESID 48 (L): CA 57.839 57.839 58.443 -0.604 RESID 48 (L): CB 42.569 42.569 41.272 1.298 RESID 48 (L): H 8.121 8.121 7.950 0.171 RESID 49 (Q): N 118.372 118.372 118.438 -0.066 RESID 49 (Q): HA 3.762 3.762 3.913 -0.151 RESID 49 (Q): C 178.567 178.567 178.279 0.288 RESID 49 (Q): CA 58.863 58.863 59.031 -0.168 RESID 49 (Q): CB 28.242 28.242 28.179 0.063 RESID 49 (Q): H 8.302 8.302 8.257 0.045 RESID 50 (D): N 119.992 119.992 120.391 -0.399 RESID 50 (D): HA 4.360 4.360 4.358 0.002 RESID 50 (D): C 178.600 178.600 178.267 0.333 RESID 50 (D): CA 57.703 57.703 57.182 0.521 RESID 50 (D): CB 40.467 40.467 40.847 -0.380 RESID 50 (D): H 8.150 8.150 8.210 -0.060 RESID 51 (M): N 119.238 119.238 119.146 0.092 RESID 51 (M): HA 3.981 3.981 4.035 -0.054 RESID 51 (M): C 179.006 179.006 178.840 0.166 RESID 51 (M): CA 59.443 59.443 58.788 0.655 RESID 51 (M): CB 33.380 33.380 32.346 1.034 RESID 51 (M): H 7.844 7.844 8.006 -0.162 RESID 52 (I): N 118.161 118.161 118.215 -0.054 RESID 52 (I): HA 3.478 3.478 3.592 -0.114 RESID 52 (I): C 177.847 177.847 178.635 -0.788 RESID 52 (I): CA 64.995 64.995 64.504 0.491 RESID 52 (I): CB 37.123 37.123 36.469 0.654 RESID 52 (I): H 7.686 7.686 8.261 -0.575 RESID 53 (N): N 117.884 117.884 117.297 0.587 RESID 53 (N): HA 4.365 4.365 4.364 0.001 RESID 53 (N): C 177.515 177.515 176.477 1.038 RESID 53 (N): CA 56.207 56.207 55.846 0.361 RESID 53 (N): CB 38.078 38.078 38.632 -0.554 RESID 53 (N): H 8.713 8.713 8.223 0.490 RESID 54 (E): N 116.178 116.178 117.878 -1.700 RESID 54 (E): HA 3.989 3.989 4.253 -0.264 RESID 54 (E): C 177.557 177.557 177.215 0.342 RESID 54 (E): CA 58.990 58.990 57.539 1.451 RESID 54 (E): CB 30.463 30.463 30.442 0.021 RESID 54 (E): H 7.530 7.530 8.013 -0.483 RESID 55 (V): N 107.164 107.164 110.297 -3.133 RESID 55 (V): HA 4.522 4.522 4.372 0.150 RESID 55 (V): C 175.602 175.602 173.940 1.662 RESID 55 (V): CA 60.352 60.352 60.253 0.099 RESID 55 (V): CB 32.603 32.603 31.837 0.766 RESID 55 (V): H 7.175 7.175 7.514 -0.339 RESID 56 (D): N 122.126 122.126 120.089 2.037 RESID 56 (D): HA 4.599 4.599 5.221 -0.622 RESID 56 (D): C 176.182 176.182 176.024 0.158 RESID 56 (D): CA 53.806 53.806 53.209 0.598 RESID 56 (D): CB 40.270 40.270 42.742 -2.471 RESID 56 (D): H 7.569 7.569 7.388 0.181 RESID 57 (A): N 103.782 103.782 128.382 -24.600 RESID 57 (A): HA 4.180 4.180 4.314 -0.134 RESID 57 (A): C 178.584 178.584 178.030 0.554 RESID 57 (A): CA 54.344 54.344 53.310 1.034 RESID 57 (A): CB 19.524 19.524 19.600 -0.076 RESID 57 (A): H 8.515 8.515 8.549 -0.034 RESID 58 (D): N 113.602 113.602 119.403 -5.801 RESID 58 (D): HA 4.586 4.586 4.546 0.040 RESID 58 (D): C 177.756 177.756 177.214 0.542 RESID 58 (D): CA 52.762 52.762 54.822 -2.060 RESID 58 (D): CB 39.678 39.678 41.124 -1.446 RESID 58 (D): H 8.130 8.130 8.287 -0.157 RESID 59 (G): N 109.195 109.195 108.774 0.421 RESID 59 (G): C 175.139 175.139 174.976 0.163 RESID 59 (G): CA 47.264 47.264 45.230 2.034 RESID 59 (G): H 7.694 7.694 8.425 -0.731 RESID 60 (N): HA 4.605 4.605 4.715 -0.110 RESID 61 (G): N 113.316 113.316 110.394 2.922 RESID 61 (G): C 173.234 173.234 172.827 0.407 RESID 61 (G): CA 45.698 45.698 45.307 0.391 RESID 61 (G): H 10.633 10.633 8.344 2.289 RESID 62 (T): N 108.892 108.892 111.460 -2.568 RESID 62 (T): HA 4.736 4.736 4.596 0.140 RESID 62 (T): C 173.091 173.091 172.937 0.154 RESID 62 (T): CA 59.617 59.617 60.192 -0.575 RESID 62 (T): CB 72.004 72.004 71.435 0.569 RESID 62 (T): H 7.673 7.673 7.262 0.411 RESID 63 (I): N 123.324 123.324 126.038 -2.714 RESID 63 (I): HA 5.129 5.129 4.490 0.639 RESID 63 (I): C 175.652 175.652 175.760 -0.108 RESID 63 (I): CA 60.486 60.486 61.933 -1.447 RESID 63 (I): CB 39.957 39.957 39.642 0.315 RESID 63 (I): H 8.907 8.907 8.808 0.099 RESID 64 (D): N 128.253 128.253 126.209 2.044 RESID 64 (D): HA 5.321 5.321 4.912 0.409 RESID 64 (D): C 176.431 176.431 177.410 -0.979 RESID 64 (D): CA 52.331 52.331 53.315 -0.984 RESID 64 (D): CB 42.053 42.053 43.003 -0.950 RESID 64 (D): H 8.864 8.864 9.009 -0.145 RESID 65 (F): N 118.583 118.583 121.183 -2.600 RESID 65 (F): HA 3.860 3.860 4.189 -0.329 RESID 65 (F): C 173.458 173.458 174.294 -0.836 RESID 65 (F): CA 63.799 63.799 61.460 2.339 RESID 65 (F): CB 35.880 35.880 36.582 -0.702 RESID 65 (F): H 8.962 8.962 8.792 0.170 RESID 66 (P): HA 4.118 4.118 3.630 0.488 RESID 66 (P): C 180.038 180.038 178.482 1.556 RESID 66 (P): CA 66.690 66.690 64.724 1.966 RESID 66 (P): CB 30.677 30.677 30.877 -0.200 RESID 67 (E): N 118.402 118.402 119.349 -0.947 RESID 67 (E): C 178.737 178.737 178.467 0.270 RESID 67 (E): CA 59.008 59.008 59.597 -0.589 RESID 67 (E): CB 29.685 29.685 28.994 0.691 RESID 67 (E): H 7.953 7.953 7.985 -0.032 RESID 68 (F): N 123.421 123.421 120.059 3.362 RESID 68 (F): HA 3.972 3.972 4.122 -0.150 RESID 68 (F): C 177.184 177.184 176.990 0.194 RESID 68 (F): CA 61.338 61.338 61.113 0.225 RESID 68 (F): CB 39.969 39.969 39.034 0.935 RESID 68 (F): H 8.928 8.928 7.488 1.440 RESID 69 (L): N 119.284 119.284 119.464 -0.180 RESID 69 (L): HA 3.335 3.335 3.538 -0.203 RESID 69 (L): C 178.987 178.987 178.160 0.827 RESID 69 (L): CA 57.862 57.862 58.746 -0.884 RESID 69 (L): CB 40.832 40.832 41.632 -0.800 RESID 69 (L): H 8.374 8.374 7.548 0.826 RESID 70 (T): N 116.017 116.017 112.674 3.343 RESID 70 (T): HA 4.338 4.338 3.674 0.664 RESID 70 (T): C 176.169 176.169 176.553 -0.384 RESID 70 (T): CA 66.700 66.700 65.948 0.752 RESID 70 (T): CB 68.379 68.379 68.645 -0.266 RESID 70 (T): H 7.493 7.493 7.960 -0.467 RESID 71 (M): N 121.915 121.915 122.098 -0.183 RESID 71 (M): HA 3.718 3.718 3.907 -0.189 RESID 71 (M): C 178.190 178.190 177.497 0.693 RESID 71 (M): CA 59.335 59.335 59.071 0.264 RESID 71 (M): CB 33.894 33.894 32.502 1.393 RESID 71 (M): H 7.924 7.924 7.790 0.134 RESID 72 (M): N 116.973 116.973 117.537 -0.564 RESID 72 (M): HA 3.968 3.968 4.022 -0.054 RESID 72 (M): C 178.211 178.211 178.351 -0.140 RESID 72 (M): CA 56.059 56.059 58.584 -2.525 RESID 72 (M): CB 31.639 31.639 32.728 -1.089 RESID 72 (M): H 8.276 8.276 7.626 0.650 RESID 73 (A): N 122.499 122.499 122.433 0.066 RESID 73 (A): HA 3.950 3.950 3.745 0.205 RESID 73 (A): C 180.231 180.231 178.879 1.352 RESID 73 (A): CA 54.953 54.953 54.855 0.097 RESID 73 (A): CB 18.032 18.032 17.758 0.274 RESID 73 (A): H 8.240 8.240 8.226 0.014 RESID 74 (R): N 116.098 116.098 117.357 -1.259 RESID 74 (R): HA 3.992 3.992 3.944 0.048 RESID 74 (R): C 178.567 178.567 177.938 0.629 RESID 74 (R): CA 58.825 58.825 58.575 0.250 RESID 74 (R): CB 30.075 30.075 29.912 0.163 RESID 74 (R): H 7.420 7.420 7.850 -0.430 RESID 75 (K): N 119.046 119.046 117.867 1.179 RESID 75 (K): HA 4.043 4.043 4.252 -0.209 RESID 75 (K): C 179.045 179.045 179.045 0.000 RESID 75 (K): CA 57.889 57.889 58.265 -0.376 RESID 75 (K): CB 31.766 31.766 32.452 -0.686 RESID 75 (K): H 7.862 7.862 7.994 -0.132 RESID 76 (M): N 116.772 116.772 120.528 -3.756 RESID 76 (M): H 8.099 8.099 7.485 0.614 RESID 78 (D): HA 4.634 4.634 4.605 0.029 RESID 78 (D): C 176.395 176.395 176.800 -0.405 RESID 78 (D): CA 54.644 54.644 54.215 0.429 RESID 78 (D): CB 41.474 41.474 40.836 0.638 RESID 79 (T): N 113.904 113.904 119.395 -5.491 RESID 79 (T): HA 4.215 4.215 4.023 0.192 RESID 79 (T): C 174.204 174.204 174.198 0.006 RESID 79 (T): CA 62.264 62.264 65.444 -3.180 RESID 79 (T): CB 69.884 69.884 69.296 0.588 RESID 79 (T): H 8.039 8.039 8.153 -0.114 RESID 80 (D): N 123.572 123.572 121.968 1.604 RESID 80 (D): HA 4.720 4.720 4.718 0.002 RESID 80 (D): C 176.221 176.221 176.273 -0.052 RESID 80 (D): CA 54.315 54.315 54.629 -0.314 RESID 80 (D): CB 41.427 41.427 40.739 0.688 RESID 80 (D): H 8.441 8.441 8.127 0.314 RESID 81 (S): N 117.879 117.879 120.069 -2.190 RESID 81 (S): HA 3.925 3.925 4.568 -0.643 RESID 81 (S): C 175.264 175.264 175.502 -0.238 RESID 81 (S): CA 58.860 58.860 59.385 -0.525 RESID 81 (S): CB 63.790 63.790 63.737 0.053 RESID 81 (S): H 8.503 8.503 8.561 -0.058 RESID 82 (E): N 123.206 123.206 120.789 2.417 RESID 82 (E): HA 4.058 4.058 4.049 0.009 RESID 82 (E): C 178.378 178.378 178.399 -0.021 RESID 82 (E): CA 59.586 59.586 59.258 0.328 RESID 82 (E): CB 29.603 29.603 28.912 0.691 RESID 82 (E): H 8.563 8.563 8.774 -0.211 RESID 83 (E): N 119.262 119.262 120.698 -1.436 RESID 83 (E): HA 3.957 3.957 3.933 0.024 RESID 83 (E): C 178.606 178.606 178.581 0.025 RESID 83 (E): CA 59.669 59.669 59.427 0.242 RESID 83 (E): CB 29.355 29.355 29.176 0.179 RESID 83 (E): H 7.728 7.728 8.015 -0.287 RESID 84 (E): N 118.432 118.432 119.708 -1.276 RESID 84 (E): HA 4.107 4.107 4.016 0.091 RESID 84 (E): C 179.436 179.436 179.275 0.161 RESID 84 (E): CA 59.503 59.503 59.670 -0.167 RESID 84 (E): CB 29.107 29.107 29.532 -0.425 RESID 84 (E): H 8.346 8.346 8.270 0.076 RESID 85 (I): N 120.925 120.925 120.322 0.603 RESID 85 (I): HA 3.748 3.748 3.742 0.006 RESID 85 (I): C 177.661 177.661 178.069 -0.408 RESID 85 (I): CA 65.490 65.490 65.610 -0.120 RESID 85 (I): CB 37.431 37.431 37.739 -0.308 RESID 85 (I): H 7.821 7.821 8.302 -0.481 RESID 86 (R): N 121.916 121.916 118.727 3.189 RESID 86 (R): HA 4.136 4.136 3.828 0.308 RESID 86 (R): C 179.208 179.208 179.001 0.207 RESID 86 (R): CA 60.371 60.371 59.535 0.836 RESID 86 (R): CB 30.098 30.098 29.779 0.319 RESID 86 (R): H 8.432 8.432 8.231 0.201 RESID 87 (E): N 118.261 118.261 118.625 -0.364 RESID 87 (E): HA 4.112 4.112 3.941 0.171 RESID 87 (E): C 178.516 178.516 178.674 -0.158 RESID 87 (E): CA 59.025 59.025 59.211 -0.185 RESID 87 (E): CB 29.170 29.170 29.164 0.006 RESID 87 (E): H 8.225 8.225 8.082 0.143 RESID 88 (A): N 121.009 121.009 122.642 -1.633 RESID 88 (A): HA 3.827 3.827 3.521 0.306 RESID 88 (A): C 177.947 177.947 178.191 -0.244 RESID 88 (A): CA 54.861 54.861 54.925 -0.064 RESID 88 (A): CB 17.955 17.955 18.312 -0.357 RESID 88 (A): H 7.789 7.789 8.037 -0.248 RESID 89 (F): N 117.164 117.164 118.383 -1.219 RESID 89 (F): C 176.134 176.134 177.302 -1.168 RESID 89 (F): CA 62.650 62.650 60.355 2.296 RESID 89 (F): CB 38.893 38.893 38.847 0.046 RESID 89 (F): H 8.337 8.337 7.517 0.820 RESID 90 (R): N 114.900 114.900 117.479 -2.579 RESID 90 (R): HA 3.914 3.914 3.882 0.032 RESID 90 (R): C 178.296 178.296 177.459 0.837 RESID 90 (R): CA 59.079 59.079 57.705 1.374 RESID 90 (R): CB 30.093 30.093 30.401 -0.308 RESID 90 (R): H 7.681 7.681 7.828 -0.147 RESID 91 (V): N 116.927 116.927 114.794 2.133 RESID 91 (V): HA 3.607 3.607 3.900 -0.293 RESID 91 (V): C 177.964 177.964 177.270 0.694 RESID 91 (V): CA 64.960 64.960 64.663 0.297 RESID 91 (V): CB 31.619 31.619 31.811 -0.192 RESID 91 (V): H 7.405 7.405 7.488 -0.083 RESID 92 (F): N 119.026 119.026 116.542 2.484 RESID 92 (F): HA 4.362 4.362 4.370 -0.008 RESID 92 (F): C 177.639 177.639 176.034 1.605 RESID 92 (F): CA 57.721 57.721 58.311 -0.590 RESID 92 (F): CB 38.427 38.427 38.844 -0.417 RESID 92 (F): H 7.886 7.886 7.502 0.384 RESID 93 (D): N 118.238 118.238 118.859 -0.621 RESID 93 (D): HA 4.462 4.462 5.032 -0.570 RESID 93 (D): C 176.979 176.979 176.397 0.582 RESID 93 (D): CA 52.148 52.148 52.358 -0.210 RESID 93 (D): CB 38.149 38.149 39.749 -1.600 RESID 93 (D): H 8.009 8.009 7.498 0.511 RESID 94 (K): N 125.792 125.792 124.092 1.700 RESID 94 (K): C 178.213 178.213 177.782 0.431 RESID 94 (K): CA 59.318 59.318 58.993 0.325 RESID 94 (K): CB 31.028 31.028 32.542 -1.514 RESID 94 (K): H 7.428 7.428 8.188 -0.760 RESID 95 (D): N 113.833 113.833 116.054 -2.221 RESID 95 (D): C 177.718 177.718 176.791 0.927 RESID 95 (D): CA 52.945 52.945 54.220 -1.275 RESID 95 (D): CB 39.743 39.743 40.499 -0.756 RESID 95 (D): H 8.159 8.159 8.492 -0.333 RESID 96 (G): N 109.414 109.414 109.172 0.242 RESID 96 (G): C 175.093 175.093 175.051 0.042 RESID 96 (G): CA 47.254 47.254 45.975 1.279 RESID 96 (G): H 7.848 7.848 7.836 0.012 RESID 97 (N): N 119.590 119.590 117.585 2.005 RESID 97 (N): HA 4.612 4.612 4.542 0.070 RESID 97 (N): C 175.937 175.937 176.209 -0.272 RESID 97 (N): CA 52.888 52.888 53.212 -0.325 RESID 97 (N): CB 38.320 38.320 39.168 -0.848 RESID 97 (N): H 8.338 8.338 8.398 -0.060 RESID 98 (G): N 112.940 112.940 108.063 4.877 RESID 98 (G): C 172.429 172.429 172.511 -0.082 RESID 98 (G): CA 45.092 45.092 44.979 0.113 RESID 98 (G): H 10.695 10.695 8.801 1.894 RESID 99 (Y): N 115.544 115.544 117.749 -2.205 RESID 99 (Y): HA 5.087 5.087 5.376 -0.289 RESID 99 (Y): C 174.859 174.859 174.846 0.013 RESID 99 (Y): CA 56.018 56.018 56.825 -0.807 RESID 99 (Y): CB 43.353 43.353 42.072 1.281 RESID 99 (Y): H 7.597 7.597 8.144 -0.547 RESID 100 (I): N 127.078 127.078 123.712 3.366 RESID 100 (I): HA 4.789 4.789 4.672 0.117 RESID 100 (I): C 175.387 175.387 176.117 -0.730 RESID 100 (I): CA 61.006 61.006 61.216 -0.210 RESID 100 (I): CB 38.790 38.790 40.135 -1.345 RESID 100 (I): H 10.267 10.267 9.366 0.901 RESID 101 (S): N 124.102 124.102 122.084 2.018 RESID 101 (S): HA 4.417 4.417 5.004 -0.587 RESID 101 (S): C 175.360 175.360 175.460 -0.100 RESID 101 (S): CA 56.036 56.036 57.303 -1.267 RESID 101 (S): CB 66.896 66.896 66.399 0.497 RESID 101 (S): H 8.985 8.985 7.854 1.131 RESID 102 (A): N 122.780 122.780 123.875 -1.095 RESID 102 (A): HA 3.744 3.744 4.006 -0.262 RESID 102 (A): C 179.175 179.175 178.195 0.980 RESID 102 (A): CA 56.290 56.290 55.106 1.184 RESID 102 (A): CB 18.027 18.027 18.337 -0.310 RESID 102 (A): H 9.269 9.269 9.095 0.174 RESID 103 (A): N 118.513 118.513 121.233 -2.720 RESID 103 (A): HA 4.011 4.011 3.784 0.227 RESID 103 (A): C 181.521 181.521 178.908 2.613 RESID 103 (A): CA 55.354 55.354 55.026 0.327 RESID 103 (A): CB 18.291 18.291 18.150 0.141 RESID 103 (A): H 8.321 8.321 8.208 0.113 RESID 104 (E): N 119.550 119.550 118.905 0.645 RESID 104 (E): HA 4.006 4.006 4.045 -0.039 RESID 104 (E): C 179.750 179.750 178.652 1.098 RESID 104 (E): CA 59.169 59.169 58.731 0.438 RESID 104 (E): CB 29.215 29.215 28.640 0.575 RESID 104 (E): H 7.867 7.867 8.085 -0.218 RESID 105 (L): N 122.688 122.688 121.837 0.851 RESID 105 (L): HA 3.918 3.918 3.864 0.054 RESID 105 (L): C 178.233 178.233 178.699 -0.466 RESID 105 (L): CA 57.734 57.734 58.363 -0.629 RESID 105 (L): CB 42.020 42.020 41.715 0.305 RESID 105 (L): H 8.746 8.746 8.002 0.744 RESID 106 (R): N 118.835 118.835 117.959 0.876 RESID 106 (R): HA 3.650 3.650 3.732 -0.082 RESID 106 (R): C 178.742 178.742 178.700 0.042 RESID 106 (R): CA 59.963 59.963 59.985 -0.022 RESID 106 (R): CB 30.046 30.046 29.870 0.176 RESID 106 (R): H 8.684 8.684 7.782 0.902 RESID 107 (H): N 119.258 119.258 118.201 1.057 RESID 107 (H): HA 4.267 4.267 4.373 -0.106 RESID 107 (H): C 177.244 177.244 178.197 -0.953 RESID 107 (H): CA 60.152 60.152 58.777 1.375 RESID 107 (H): CB 30.575 30.575 29.491 1.084 RESID 107 (H): H 7.691 7.691 7.963 -0.272 RESID 108 (V): N 118.996 118.996 121.078 -2.082 RESID 108 (V): HA 3.438 3.438 3.698 -0.260 RESID 108 (V): C 177.998 177.998 178.259 -0.261 RESID 108 (V): CA 66.431 66.431 66.940 -0.509 RESID 108 (V): CB 31.424 31.424 31.874 -0.450 RESID 108 (V): H 7.599 7.599 8.408 -0.809 RESID 109 (M): N 114.880 114.880 118.160 -3.280 RESID 109 (M): C 179.119 179.119 178.219 0.900 RESID 109 (M): CA 56.979 56.979 58.627 -1.648 RESID 109 (M): CB 29.253 29.253 32.319 -3.066 RESID 109 (M): H 7.911 7.911 8.137 -0.226 RESID 110 (T): N 116.943 116.943 114.911 2.032 RESID 110 (T): HA 4.229 4.229 3.860 0.369 RESID 110 (T): C 178.506 178.506 176.749 1.757 RESID 110 (T): CA 66.573 66.573 65.752 0.821 RESID 110 (T): CB 68.575 68.575 68.563 0.012 RESID 110 (T): H 8.353 8.353 8.102 0.251 RESID 111 (N): N 123.829 123.829 119.337 4.492 RESID 111 (N): HA 4.362 4.362 4.447 -0.085 RESID 111 (N): C 177.197 177.197 177.179 0.018 RESID 111 (N): CA 55.959 55.959 55.870 0.089 RESID 111 (N): CB 37.223 37.223 38.550 -1.327 RESID 111 (N): H 8.053 8.053 8.000 0.053 RESID 112 (L): N 119.036 119.036 118.887 0.149 RESID 112 (L): HA 4.170 4.170 4.230 -0.060 RESID 112 (L): C 176.377 176.377 177.788 -1.411 RESID 112 (L): CA 55.505 55.505 56.009 -0.504 RESID 112 (L): CB 42.360 42.360 42.455 -0.095 RESID 112 (L): H 7.794 7.794 7.896 -0.102 RESID 113 (G): N 106.045 106.045 105.527 0.518 RESID 113 (G): C 174.248 174.248 173.917 0.331 RESID 113 (G): CA 45.307 45.307 44.502 0.805 RESID 113 (G): H 7.741 7.741 7.429 0.312 RESID 114 (E): N 120.556 120.556 121.514 -0.958 RESID 114 (E): HA 4.310 4.310 4.169 0.141 RESID 114 (E): C 174.993 174.993 176.283 -1.290 RESID 114 (E): CA 54.637 54.637 55.728 -1.091 RESID 114 (E): CB 31.217 31.217 29.427 1.790 RESID 114 (E): H 7.980 7.980 7.691 0.289 RESID 115 (K): N 124.986 124.986 126.658 -1.672 RESID 115 (K): HA 4.334 4.334 4.066 0.268 RESID 115 (K): C 175.285 175.285 175.243 0.042 RESID 115 (K): CA 55.581 55.581 57.170 -1.589 RESID 115 (K): CB 31.973 31.973 32.062 -0.089 RESID 115 (K): H 8.613 8.613 8.329 0.284 RESID 116 (L): N 125.243 125.243 125.943 -0.700 RESID 116 (L): HA 4.688 4.688 4.540 0.148 RESID 116 (L): C 178.365 178.365 176.171 2.194 RESID 116 (L): CA 54.348 54.348 54.777 -0.429 RESID 116 (L): CB 44.289 44.289 45.472 -1.183 RESID 116 (L): H 8.066 8.066 8.211 -0.145 RESID 117 (T): N 114.324 114.324 112.962 1.362 RESID 117 (T): HA 4.713 4.713 4.723 -0.010 RESID 117 (T): C 175.539 175.539 174.771 0.768 RESID 117 (T): CA 60.756 60.756 59.635 1.121 RESID 117 (T): CB 71.144 71.144 71.450 -0.306 RESID 117 (T): H 9.228 9.228 8.209 1.019 RESID 118 (D): N 121.016 121.016 120.756 0.260 RESID 118 (D): HA 4.155 4.155 4.241 -0.086 RESID 118 (D): H 8.919 8.919 8.737 0.182 RESID 119 (E): N 121.016 121.016 118.338 2.678 RESID 119 (E): C 179.204 179.204 178.988 0.216 RESID 119 (E): CA 58.070 58.070 58.933 -0.863 RESID 119 (E): CB 29.044 29.044 28.989 0.055 RESID 119 (E): H 8.919 8.919 8.680 0.239 RESID 120 (E): N 120.566 120.566 120.227 0.339 RESID 120 (E): HA 4.001 4.001 4.010 -0.009 RESID 120 (E): C 180.329 180.329 178.918 1.411 RESID 120 (E): CA 59.091 59.091 59.050 0.041 RESID 120 (E): CB 30.638 30.638 29.101 1.538 RESID 120 (E): H 7.732 7.732 7.611 0.121 RESID 121 (V): N 121.875 121.875 119.206 2.669 RESID 121 (V): HA 3.465 3.465 3.517 -0.052 RESID 121 (V): C 177.477 177.477 178.247 -0.770 RESID 121 (V): CA 67.171 67.171 66.826 0.345 RESID 121 (V): CB 31.434 31.434 31.185 0.249 RESID 121 (V): H 8.104 8.104 7.633 0.471 RESID 122 (D): N 120.566 120.566 119.278 1.288 RESID 122 (D): HA 4.335 4.335 4.347 -0.012 RESID 122 (D): C 179.298 179.298 179.084 0.214 RESID 122 (D): CA 57.839 57.839 57.402 0.437 RESID 122 (D): CB 40.312 40.312 40.116 0.196 RESID 122 (D): H 8.089 8.089 8.229 -0.140 RESID 123 (E): N 119.821 119.821 120.196 -0.375 RESID 123 (E): HA 4.049 4.049 4.021 0.028 RESID 123 (E): C 178.749 178.749 178.908 -0.159 RESID 123 (E): CA 59.318 59.318 59.670 -0.353 RESID 123 (E): CB 29.386 29.386 29.849 -0.463 RESID 123 (E): H 8.105 8.105 7.951 0.154 RESID 124 (M): N 119.288 119.288 118.162 1.126 RESID 124 (M): C 180.865 180.865 178.951 1.914 RESID 124 (M): CA 60.684 60.684 59.213 1.471 RESID 124 (M): CB 33.141 33.141 32.004 1.137 RESID 124 (M): H 7.726 7.726 8.130 -0.404 RESID 125 (I): HA 3.729 3.729 4.053 -0.324 RESID 125 (I): C 177.341 177.341 177.923 -0.582 RESID 125 (I): CA 63.801 63.801 63.370 0.431 RESID 125 (I): CB 35.565 35.565 36.860 -1.295 RESID 126 (R): N 118.555 118.555 120.068 -1.513 RESID 126 (R): C 179.164 179.164 178.093 1.071 RESID 126 (R): CA 59.924 59.924 59.533 0.391 RESID 126 (R): CB 29.865 29.865 30.242 -0.377 RESID 126 (R): H 8.380 8.380 7.912 0.468 RESID 127 (E): HA 3.925 3.925 4.324 -0.399 RESID 127 (E): CA 59.057 59.057 57.944 1.113 RESID 127 (E): CB 30.828 30.828 30.144 0.684 RESID 128 (A): N 116.764 116.764 119.980 -3.216 RESID 128 (A): HA 4.417 4.417 4.129 0.288 RESID 128 (A): C 177.885 177.885 177.564 0.321 RESID 128 (A): CA 51.955 51.955 53.369 -1.414 RESID 128 (A): CB 22.567 22.567 19.471 3.096 RESID 128 (A): H 7.152 7.152 7.917 -0.765 RESID 129 (D): N 117.762 117.762 119.282 -1.520 RESID 129 (D): HA 4.477 4.477 5.083 -0.606 RESID 129 (D): C 175.935 175.935 176.988 -1.053 RESID 129 (D): CA 54.515 54.515 52.704 1.811 RESID 129 (D): CB 40.745 40.745 40.947 -0.202 RESID 129 (D): H 8.007 8.007 8.081 -0.074 RESID 130 (I): N 128.249 128.249 121.168 7.081 RESID 130 (I): HA 3.864 3.864 4.130 -0.266 RESID 130 (I): C 177.764 177.764 176.192 1.572 RESID 130 (I): CA 63.548 63.548 62.464 1.084 RESID 130 (I): CB 38.648 38.648 37.592 1.056 RESID 130 (I): H 8.412 8.412 8.202 0.210 RESID 131 (D): N 116.430 116.430 122.000 -5.570 RESID 131 (D): HA 4.534 4.534 4.653 -0.119 RESID 131 (D): C 178.313 178.313 176.887 1.426 RESID 131 (D): CA 53.884 53.884 54.768 -0.884 RESID 131 (D): CB 39.962 39.962 41.232 -1.270 RESID 131 (D): H 8.254 8.254 7.862 0.392 RESID 132 (G): N 108.460 108.460 108.784 -0.324 RESID 132 (G): C 175.211 175.211 174.315 0.896 RESID 132 (G): CA 47.603 47.603 45.544 2.059 RESID 132 (G): H 7.547 7.547 8.565 -1.018 RESID 133 (D): N 120.909 120.909 119.254 1.655 RESID 133 (D): HA 4.463 4.463 4.670 -0.207 RESID 133 (D): C 177.691 177.691 176.941 0.750 RESID 133 (D): CA 53.814 53.814 51.674 2.140 RESID 133 (D): CB 40.298 40.298 40.788 -0.490 RESID 133 (D): H 8.339 8.339 8.418 -0.079 RESID 134 (G): N 112.704 112.704 107.630 5.074 RESID 134 (G): C 172.722 172.722 173.688 -0.966 RESID 134 (G): CA 46.037 46.037 45.791 0.246 RESID 134 (G): H 10.396 10.396 8.003 2.393 RESID 135 (Q): N 114.799 114.799 117.127 -2.328 RESID 135 (Q): HA 4.864 4.864 5.284 -0.420 RESID 135 (Q): C 174.760 174.760 174.849 -0.089 RESID 135 (Q): CA 53.321 53.321 54.220 -0.899 RESID 135 (Q): CB 32.065 32.065 33.078 -1.013 RESID 135 (Q): H 7.975 7.975 8.733 -0.758 RESID 136 (V): N 125.364 125.364 124.176 1.188 RESID 136 (V): HA 5.208 5.208 4.721 0.487 RESID 136 (V): C 175.831 175.831 175.550 0.281 RESID 136 (V): CA 61.817 61.817 60.913 0.904 RESID 136 (V): CB 33.674 33.674 33.096 0.578 RESID 136 (V): H 9.169 9.169 9.022 0.147 RESID 137 (N): N 129.155 129.155 124.761 4.394 RESID 137 (N): C 174.737 174.737 175.601 -0.864 RESID 137 (N): CA 51.351 51.351 51.398 -0.047 RESID 137 (N): CB 38.323 38.323 41.743 -3.421 RESID 137 (N): H 9.652 9.652 8.003 1.649 RESID 138 (Y): N 118.504 118.504 122.171 -3.667 RESID 138 (Y): HA 3.279 3.279 3.435 -0.156 RESID 138 (Y): C 176.174 176.174 177.264 -1.090 RESID 138 (Y): CA 62.574 62.574 61.281 1.293 RESID 138 (Y): CB 37.730 37.730 38.085 -0.355 RESID 138 (Y): H 8.460 8.460 8.565 -0.105 RESID 139 (E): N 118.644 118.644 118.671 -0.027 RESID 139 (E): HA 3.548 3.548 3.713 -0.165 RESID 139 (E): C 180.265 180.265 178.559 1.706 RESID 139 (E): CA 60.486 60.486 59.839 0.647 RESID 139 (E): CB 28.991 28.991 29.007 -0.016 RESID 139 (E): H 8.136 8.136 8.031 0.105 RESID 140 (E): N 120.030 120.030 117.008 3.022 RESID 140 (E): HA 3.888 3.888 3.999 -0.111 RESID 140 (E): C 179.627 179.627 178.038 1.589 RESID 140 (E): CA 58.677 58.677 58.217 0.460 RESID 140 (E): CB 29.727 29.727 28.724 1.002 RESID 140 (E): H 8.798 8.798 8.226 0.572 RESID 141 (F): N 123.154 123.154 122.333 0.821 RESID 141 (F): HA 3.697 3.697 3.833 -0.136 RESID 141 (F): C 176.952 176.952 177.990 -1.038 RESID 141 (F): CA 62.052 62.052 60.935 1.117 RESID 141 (F): CB 40.131 40.131 39.302 0.829 RESID 141 (F): H 8.633 8.633 8.051 0.582 RESID 142 (V): N 120.046 120.046 116.771 3.275 RESID 142 (V): HA 2.956 2.956 3.667 -0.711 RESID 142 (V): C 179.627 179.627 177.577 2.050 RESID 142 (V): CA 67.243 67.243 65.976 1.267 RESID 142 (V): CB 31.140 31.140 31.302 -0.163 RESID 142 (V): H 8.894 8.894 7.916 0.978 RESID 143 (Q): N 118.996 118.996 119.840 -0.844 RESID 143 (Q): HA 3.776 3.776 3.984 -0.208 RESID 143 (Q): C 178.443 178.443 177.707 0.736 RESID 143 (Q): CA 59.129 59.129 58.381 0.748 RESID 143 (Q): CB 27.743 27.743 28.197 -0.454 RESID 143 (Q): H 7.627 7.627 7.300 0.327 RESID 144 (M): N 116.361 116.361 118.410 -2.049 RESID 144 (M): HA 4.169 4.169 4.062 0.107 RESID 144 (M): C 178.418 178.418 177.019 1.399 RESID 144 (M): CA 56.137 56.137 57.869 -1.732 RESID 144 (M): CB 31.095 31.095 32.348 -1.253 RESID 144 (M): H 7.179 7.179 7.398 -0.219 RESID 145 (M): N 115.373 115.373 116.772 -1.399 RESID 145 (M): HA 4.334 4.334 4.548 -0.214 RESID 145 (M): C 177.217 177.217 176.045 1.172 RESID 145 (M): CA 55.296 55.296 55.183 0.113 RESID 145 (M): CB 34.458 34.458 32.816 1.642 RESID 145 (M): H 7.776 7.776 7.600 0.176 RESID 146 (T): N 107.988 107.988 111.178 -3.190 RESID 146 (T): HA 4.239 4.239 4.444 -0.205 RESID 146 (T): C 175.378 175.378 174.952 0.426 RESID 146 (T): CA 61.625 61.625 61.589 0.036 RESID 146 (T): CB 70.817 70.817 69.007 1.810 RESID 146 (T): H 7.736 7.736 7.725 0.011 RESID 147 (G): N 110.157 110.157 109.728 0.429 RESID 147 (G): C 174.046 174.046 173.949 0.097 RESID 147 (G): CA 45.544 45.544 44.675 0.869 RESID 147 (G): H 7.793 7.793 7.958 -0.166 RESID 150 (T): HA 4.239 4.239 4.388 -0.149 RESID 150 (T): C 174.397 174.397 174.129 0.268 RESID 150 (T): CA 61.260 61.260 62.822 -1.562 RESID 150 (T): CB 70.358 70.358 69.538 0.820 RESID 151 (A): N 126.304 126.304 123.163 3.141 RESID 151 (A): HA 4.288 4.288 4.406 -0.118 RESID 151 (A): C 177.678 177.678 177.423 0.255 RESID 151 (A): CA 52.148 52.148 51.651 0.497 RESID 151 (A): CB 19.419 19.419 19.840 -0.421 RESID 151 (A): H 8.618 8.618 7.411 1.207 RESID 152 (A): N 123.861 123.861 121.386 2.475 RESID 152 (A): HA 4.118 4.118 4.302 -0.184 RESID 152 (A): C 178.823 178.823 178.316 0.507 RESID 152 (A): CA 53.494 53.494 51.575 1.919 RESID 152 (A): CB 18.757 18.757 18.163 0.594 RESID 152 (A): H 8.354 8.354 8.670 -0.316 RESID 153 (G): N 109.984 109.984 107.307 2.677 RESID 153 (G): C 174.389 174.389 175.581 -1.192 RESID 153 (G): CA 45.131 45.131 47.095 -1.964 RESID 153 (G): H 9.028 9.028 8.096 0.932 RESID 154 (S): N 113.934 113.934 118.696 -4.762 RESID 154 (S): HA 4.255 4.255 3.969 0.286 RESID 154 (S): C 177.929 177.929 176.633 1.296 RESID 154 (S): CA 59.379 59.379 62.592 -3.213 RESID 154 (S): CB 64.090 64.090 62.558 1.532 RESID 154 (S): H 7.962 7.962 8.114 -0.152 RESID 155 (G): N 115.337 115.337 108.879 6.458 RESID 155 (G): C 175.891 175.891 175.480 0.411 RESID 155 (G): CA 47.646 47.646 46.611 1.034 RESID 155 (G): H 9.451 9.451 7.662 1.789 RESID 156 (W): N 119.600 119.600 121.731 -2.131 RESID 156 (W): HA 4.271 4.271 4.247 0.024 RESID 156 (W): C 178.947 178.947 178.841 0.106 RESID 156 (W): CA 60.164 60.164 59.803 0.361 RESID 156 (W): CB 29.603 29.603 29.080 0.523 RESID 156 (W): H 8.542 8.542 7.265 1.277 RESID 157 (R): N 118.583 118.583 120.328 -1.745 RESID 157 (R): HA 3.982 3.982 4.099 -0.117 RESID 157 (R): C 177.894 177.894 177.796 0.098 RESID 157 (R): CA 59.338 59.338 59.242 0.097 RESID 157 (R): CB 30.057 30.057 29.911 0.146 RESID 157 (R): H 7.747 7.747 8.354 -0.607 RESID 158 (K): N 117.033 117.033 119.630 -2.597 RESID 158 (K): HA 3.943 3.943 3.870 0.073 RESID 158 (K): C 176.973 176.973 179.092 -2.119 RESID 158 (K): CA 60.374 60.374 59.617 0.757 RESID 158 (K): CB 32.291 32.291 31.732 0.559 RESID 158 (K): H 7.529 7.529 8.011 -0.482 RESID 159 (I): N 116.553 116.553 120.731 -4.178 RESID 159 (I): HA 3.544 3.544 3.743 -0.199 RESID 159 (I): C 176.894 176.894 177.217 -0.323 RESID 159 (I): CA 65.516 65.516 64.535 0.981 RESID 159 (I): CB 37.804 37.804 38.022 -0.218 RESID 159 (I): H 7.348 7.348 8.214 -0.866 RESID 160 (K): N 119.278 119.278 120.718 -1.440 RESID 160 (K): HA 4.039 4.039 4.315 -0.276 RESID 160 (K): C 178.566 178.566 179.292 -0.726 RESID 160 (K): CA 60.374 60.374 59.927 0.447 RESID 160 (K): CB 32.818 32.818 32.518 0.300 RESID 160 (K): H 8.225 8.225 7.853 0.372 RESID 161 (L): N 117.056 117.056 119.860 -2.804 RESID 161 (L): HA 4.060 4.060 4.131 -0.071 RESID 161 (L): C 178.977 178.977 179.004 -0.027 RESID 161 (L): CA 58.024 58.024 58.058 -0.034 RESID 161 (L): CB 41.982 41.982 41.985 -0.003 RESID 161 (L): H 8.057 8.057 8.604 -0.547 RESID 162 (A): N 121.814 121.814 121.764 0.050 RESID 162 (A): HA 4.092 4.092 4.002 0.090 RESID 162 (A): C 178.374 178.374 180.012 -1.638 RESID 162 (A): CA 55.790 55.790 55.208 0.582 RESID 162 (A): CB 18.325 18.325 18.523 -0.198 RESID 162 (A): H 8.170 8.170 8.168 0.002 RESID 163 (V): N 115.449 115.449 114.319 1.130 RESID 163 (V): HA 3.618 3.618 3.998 -0.380 RESID 163 (V): C 178.362 178.362 177.612 0.750 RESID 163 (V): CA 66.272 66.272 65.424 0.848 RESID 163 (V): CB 32.037 32.037 31.465 0.572 RESID 163 (V): H 8.499 8.499 8.223 0.276 RESID 164 (R): N 115.775 115.775 121.058 -5.283 RESID 164 (R): HA 4.197 4.197 4.314 -0.117 RESID 164 (R): C 178.938 178.938 177.686 1.252 RESID 164 (R): CA 57.683 57.683 59.133 -1.450 RESID 164 (R): CB 29.834 29.834 30.817 -0.983 RESID 164 (R): H 8.165 8.165 8.359 -0.194 RESID 165 (G): N 105.570 105.570 105.792 -0.222 RESID 165 (G): C 173.134 173.134 175.100 -1.966 RESID 165 (G): CA 46.742 46.742 45.611 1.131 RESID 165 (G): H 8.455 8.455 8.216 0.239 RESID 166 (A): N 120.648 120.648 122.580 -1.932 RESID 166 (A): HA 4.342 4.342 4.190 0.152 RESID 166 (A): C 176.155 176.155 177.803 -1.648 RESID 166 (A): CA 51.773 51.773 53.756 -1.983 RESID 166 (A): CB 19.478 19.478 18.985 0.493 RESID 166 (A): H 7.826 7.826 8.003 -0.177 RESID 167 (Q): N 117.315 117.315 118.395 -1.080 RESID 167 (Q): HA 4.277 4.277 4.284 -0.007 RESID 167 (Q): C 175.571 175.571 175.050 0.521 RESID 167 (Q): CA 55.927 55.927 55.852 0.075 RESID 167 (Q): CB 30.185 30.185 30.071 0.114 RESID 167 (Q): H 7.498 7.498 7.726 -0.228 RESID 168 (A): N 126.706 126.706 125.152 1.554 RESID 168 (A): HA 4.279 4.279 4.435 -0.156 RESID 168 (A): C 177.227 177.227 176.451 0.776 RESID 168 (A): CA 52.066 52.066 50.757 1.310 RESID 168 (A): CB 19.706 19.706 20.171 -0.465 RESID 168 (A): H 8.534 8.534 8.194 0.340 N HA C CA CB H RESID 10 (A): -1.927 0.040 1.306 0.294 0.137 -0.267 RESID 11 (E): 0.866 0.117 0.540 0.897 0.803 -0.263 RESID 12 (F): 0.478 0.373 0.487 0.338 0.312 1.136 RESID 13 (K): 3.373 -0.078 0.388 0.053 -0.398 0.452 RESID 14 (E): 1.414 -0.080 1.037 0.459 -0.219 -0.380 RESID 15 (A): -0.491 0.013 -0.558 -0.092 -0.407 -0.205 RESID 16 (F): 2.478 -0.595 0.743 2.220 -1.222 0.466 RESID 17 (S): -3.698 0.084 -1.019 -0.116 -0.091 -0.458 RESID 18 (L): 3.523 -0.094 0.656 0.663 -0.138 -0.325 RESID 19 (F): -2.400 ----- 0.557 -0.009 1.456 -0.005 RESID 22 (D): ----- -0.023 ----- -1.718 -0.848 ----- RESID 23 (G): 0.410 ----- 0.688 1.609 ----- -0.673 RESID 24 (D): 0.268 -0.150 -0.325 0.537 -1.213 -0.119 RESID 25 (G): 3.770 ----- 0.123 -0.077 ----- 1.287 RESID 26 (T): -0.337 0.035 -0.201 -1.079 0.845 -0.119 RESID 27 (I): 2.634 0.202 0.873 0.381 -2.236 1.313 RESID 28 (T): -4.916 0.037 0.463 -1.778 1.949 -0.194 RESID 29 (T): -5.521 0.331 1.276 -1.243 -0.555 0.163 RESID 30 (K): -0.432 0.142 1.515 -0.090 1.152 -0.852 RESID 31 (E): 1.800 -0.017 0.419 0.530 0.447 0.113 RESID 32 (L): 2.820 0.293 -0.154 0.247 2.331 1.134 RESID 33 (G): -2.888 ----- -0.722 0.608 ----- -0.013 RESID 34 (T): -1.660 -0.046 0.012 0.395 0.429 -0.007 RESID 35 (V): -0.419 -0.161 0.391 0.036 0.061 -0.824 RESID 36 (M): 0.421 ----- 0.256 2.094 0.544 0.033 RESID 37 (R): ----- ----- ----- -0.063 0.076 ----- RESID 38 (S): ----- -0.347 -1.347 1.788 -0.288 ----- RESID 39 (L): -1.909 -0.021 -0.461 0.686 0.591 -0.213 RESID 40 (G): -1.608 ----- -0.264 0.871 ----- 0.100 RESID 41 (Q): -2.155 ----- -0.037 ----- -0.856 0.316 RESID 43 (P): ----- 0.192 1.627 -0.463 -0.320 ----- RESID 44 (T): -2.925 0.173 -0.572 0.936 -0.274 1.033 RESID 45 (E): -0.127 -0.071 0.048 -0.009 0.084 -0.186 RESID 46 (A): -0.580 -0.176 0.163 -0.158 -0.035 -0.155 RESID 47 (E): -2.982 -0.041 1.178 -0.081 0.839 -0.332 RESID 48 (L): 0.666 0.142 -0.625 -0.604 1.298 0.171 RESID 49 (Q): -0.066 -0.151 0.288 -0.168 0.063 0.045 RESID 50 (D): -0.399 0.002 0.333 0.521 -0.380 -0.060 RESID 51 (M): 0.092 -0.054 0.166 0.655 1.034 -0.162 RESID 52 (I): -0.054 -0.114 -0.788 0.491 0.654 -0.575 RESID 53 (N): 0.587 0.001 1.038 0.361 -0.554 0.490 RESID 54 (E): -1.700 -0.264 0.342 1.451 0.021 -0.483 RESID 55 (V): -3.133 0.150 1.662 0.099 0.766 -0.339 RESID 56 (D): 2.037 -0.622 0.158 0.598 -2.471 0.181 RESID 57 (A): -24.600 -0.134 0.554 1.034 -0.076 -0.034 RESID 58 (D): -5.801 0.040 0.542 -2.060 -1.446 -0.157 RESID 59 (G): 0.421 ----- 0.163 2.034 ----- -0.731 RESID 60 (N): ----- -0.110 ----- ----- ----- ----- RESID 61 (G): 2.922 ----- 0.407 0.391 ----- 2.289 RESID 62 (T): -2.568 0.140 0.154 -0.575 0.569 0.411 RESID 63 (I): -2.714 0.639 -0.108 -1.447 0.315 0.099 RESID 64 (D): 2.044 0.409 -0.979 -0.984 -0.950 -0.145 RESID 65 (F): -2.600 -0.329 -0.836 2.339 -0.702 0.170 RESID 66 (P): ----- 0.488 1.556 1.966 -0.200 ----- RESID 67 (E): -0.947 ----- 0.270 -0.589 0.691 -0.032 RESID 68 (F): 3.362 -0.150 0.194 0.225 0.935 1.440 RESID 69 (L): -0.180 -0.203 0.827 -0.884 -0.800 0.826 RESID 70 (T): 3.343 0.664 -0.384 0.752 -0.266 -0.467 RESID 71 (M): -0.183 -0.189 0.693 0.264 1.393 0.134 RESID 72 (M): -0.564 -0.054 -0.140 -2.525 -1.089 0.650 RESID 73 (A): 0.066 0.205 1.352 0.097 0.274 0.014 RESID 74 (R): -1.259 0.048 0.629 0.250 0.163 -0.430 RESID 75 (K): 1.179 -0.209 0.000 -0.376 -0.686 -0.132 RESID 76 (M): -3.756 ----- ----- ----- ----- 0.614 RESID 78 (D): ----- 0.029 -0.405 0.429 0.638 ----- RESID 79 (T): -5.491 0.192 0.006 -3.180 0.588 -0.114 RESID 80 (D): 1.604 0.002 -0.052 -0.314 0.688 0.314 RESID 81 (S): -2.190 -0.643 -0.238 -0.525 0.053 -0.058 RESID 82 (E): 2.417 0.009 -0.021 0.328 0.691 -0.211 RESID 83 (E): -1.436 0.024 0.025 0.242 0.179 -0.287 RESID 84 (E): -1.276 0.091 0.161 -0.167 -0.425 0.076 RESID 85 (I): 0.603 0.006 -0.408 -0.120 -0.308 -0.481 RESID 86 (R): 3.189 0.308 0.207 0.836 0.319 0.201 RESID 87 (E): -0.364 0.171 -0.158 -0.185 0.006 0.143 RESID 88 (A): -1.633 0.306 -0.244 -0.064 -0.357 -0.248 RESID 89 (F): -1.219 ----- -1.168 2.296 0.046 0.820 RESID 90 (R): -2.579 0.032 0.837 1.374 -0.308 -0.147 RESID 91 (V): 2.133 -0.293 0.694 0.297 -0.192 -0.083 RESID 92 (F): 2.484 -0.008 1.605 -0.590 -0.417 0.384 RESID 93 (D): -0.621 -0.570 0.582 -0.210 -1.600 0.511 RESID 94 (K): 1.700 ----- 0.431 0.325 -1.514 -0.760 RESID 95 (D): -2.221 ----- 0.927 -1.275 -0.756 -0.333 RESID 96 (G): 0.242 ----- 0.042 1.279 ----- 0.012 RESID 97 (N): 2.005 0.070 -0.272 -0.325 -0.848 -0.060 RESID 98 (G): 4.877 ----- -0.082 0.113 ----- 1.894 RESID 99 (Y): -2.205 -0.289 0.013 -0.807 1.281 -0.547 RESID 100 (I): 3.366 0.117 -0.730 -0.210 -1.345 0.901 RESID 101 (S): 2.018 -0.587 -0.100 -1.267 0.497 1.131 RESID 102 (A): -1.095 -0.262 0.980 1.184 -0.310 0.174 RESID 103 (A): -2.720 0.227 2.613 0.327 0.141 0.113 RESID 104 (E): 0.645 -0.039 1.098 0.438 0.575 -0.218 RESID 105 (L): 0.851 0.054 -0.466 -0.629 0.305 0.744 RESID 106 (R): 0.876 -0.082 0.042 -0.022 0.176 0.902 RESID 107 (H): 1.057 -0.106 -0.953 1.375 1.084 -0.272 RESID 108 (V): -2.082 -0.260 -0.261 -0.509 -0.450 -0.809 RESID 109 (M): -3.280 ----- 0.900 -1.648 -3.066 -0.226 RESID 110 (T): 2.032 0.369 1.757 0.821 0.012 0.251 RESID 111 (N): 4.492 -0.085 0.018 0.089 -1.327 0.053 RESID 112 (L): 0.149 -0.060 -1.411 -0.504 -0.095 -0.102 RESID 113 (G): 0.518 ----- 0.331 0.805 ----- 0.312 RESID 114 (E): -0.958 0.141 -1.290 -1.091 1.790 0.289 RESID 115 (K): -1.672 0.268 0.042 -1.589 -0.089 0.284 RESID 116 (L): -0.700 0.148 2.194 -0.429 -1.183 -0.145 RESID 117 (T): 1.362 -0.010 0.768 1.121 -0.306 1.019 RESID 118 (D): 0.260 -0.086 ----- ----- ----- 0.182 RESID 119 (E): 2.678 ----- 0.216 -0.863 0.055 0.239 RESID 120 (E): 0.339 -0.009 1.411 0.041 1.538 0.121 RESID 121 (V): 2.669 -0.052 -0.770 0.345 0.249 0.471 RESID 122 (D): 1.288 -0.012 0.214 0.437 0.196 -0.140 RESID 123 (E): -0.375 0.028 -0.159 -0.353 -0.463 0.154 RESID 124 (M): 1.126 ----- 1.914 1.471 1.137 -0.404 RESID 125 (I): ----- -0.324 -0.582 0.431 -1.295 ----- RESID 126 (R): -1.513 ----- 1.071 0.391 -0.377 0.468 RESID 127 (E): ----- -0.399 ----- 1.113 0.684 ----- RESID 128 (A): -3.216 0.288 0.321 -1.414 3.096 -0.765 RESID 129 (D): -1.520 -0.606 -1.053 1.811 -0.202 -0.074 RESID 130 (I): 7.081 -0.266 1.572 1.084 1.056 0.210 RESID 131 (D): -5.570 -0.119 1.426 -0.884 -1.270 0.392 RESID 132 (G): -0.324 ----- 0.896 2.059 ----- -1.018 RESID 133 (D): 1.655 -0.207 0.750 2.140 -0.490 -0.079 RESID 134 (G): 5.074 ----- -0.966 0.246 ----- 2.393 RESID 135 (Q): -2.328 -0.420 -0.089 -0.899 -1.013 -0.758 RESID 136 (V): 1.188 0.487 0.281 0.904 0.578 0.147 RESID 137 (N): 4.394 ----- -0.864 -0.047 -3.421 1.649 RESID 138 (Y): -3.667 -0.156 -1.090 1.293 -0.355 -0.105 RESID 139 (E): -0.027 -0.165 1.706 0.647 -0.016 0.105 RESID 140 (E): 3.022 -0.111 1.589 0.460 1.002 0.572 RESID 141 (F): 0.821 -0.136 -1.038 1.117 0.829 0.582 RESID 142 (V): 3.275 -0.711 2.050 1.267 -0.163 0.978 RESID 143 (Q): -0.844 -0.208 0.736 0.748 -0.454 0.327 RESID 144 (M): -2.049 0.107 1.399 -1.732 -1.253 -0.219 RESID 145 (M): -1.399 -0.214 1.172 0.113 1.642 0.176 RESID 146 (T): -3.190 -0.205 0.426 0.036 1.810 0.011 RESID 147 (G): 0.429 ----- 0.097 0.869 ----- -0.166 RESID 150 (T): ----- -0.149 0.268 -1.562 0.820 ----- RESID 151 (A): 3.141 -0.118 0.255 0.497 -0.421 1.207 RESID 152 (A): 2.475 -0.184 0.507 1.919 0.594 -0.316 RESID 153 (G): 2.677 ----- -1.192 -1.964 ----- 0.932 RESID 154 (S): -4.762 0.286 1.296 -3.213 1.532 -0.152 RESID 155 (G): 6.458 ----- 0.411 1.034 ----- 1.789 RESID 156 (W): -2.131 0.024 0.106 0.361 0.523 1.277 RESID 157 (R): -1.745 -0.117 0.098 0.097 0.146 -0.607 RESID 158 (K): -2.597 0.073 -2.119 0.757 0.559 -0.482 RESID 159 (I): -4.178 -0.199 -0.323 0.981 -0.218 -0.866 RESID 160 (K): -1.440 -0.276 -0.726 0.447 0.300 0.372 RESID 161 (L): -2.804 -0.071 -0.027 -0.034 -0.003 -0.547 RESID 162 (A): 0.050 0.090 -1.638 0.582 -0.198 0.002 RESID 163 (V): 1.130 -0.380 0.750 0.848 0.572 0.276 RESID 164 (R): -5.283 -0.117 1.252 -1.450 -0.983 -0.194 RESID 165 (G): -0.222 ----- -1.966 1.131 ----- 0.239 RESID 166 (A): -1.932 0.152 -1.648 -1.983 0.493 -0.177 RESID 167 (Q): -1.080 -0.007 0.521 0.075 0.114 -0.228 RESID 168 (A): 1.554 -0.156 0.776 1.310 -0.465 0.340 DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 144 Average Difference: 0.334 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 137 Average Difference: 0.003 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 148 Average Difference: -0.230 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 150 Average Difference: -0.174 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 136 Average Difference: -0.018 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 144 Average Difference: -0.130 +/- 0.618 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 122.027 -5.294 RESID 9 (I): HA 3.757 3.757 3.896 -0.139 RESID 9 (I): C 177.828 177.828 177.382 0.446 RESID 9 (I): CA 65.604 65.604 62.681 2.923 RESID 9 (I): CB 37.598 37.598 37.135 0.463 RESID 9 (I): H 7.366 7.366 8.221 -0.855 RESID 10 (A): N 121.080 121.080 122.767 -1.687 RESID 10 (A): HA 4.075 4.075 3.976 0.099 RESID 10 (A): C 180.921 180.921 179.437 1.484 RESID 10 (A): CA 55.603 55.603 55.221 0.382 RESID 10 (A): CB 17.984 17.984 17.775 0.209 RESID 10 (A): H 8.039 8.039 8.337 -0.298 RESID 11 (E): N 119.580 119.580 118.909 0.671 RESID 11 (E): HA 4.089 4.089 3.912 0.177 RESID 11 (E): C 179.561 179.561 179.073 0.488 RESID 11 (E): CA 59.885 59.885 59.401 0.484 RESID 11 (E): CB 29.463 29.463 29.166 0.297 RESID 11 (E): H 7.741 7.741 7.671 0.070 RESID 12 (F): N 118.509 118.509 116.788 1.721 RESID 12 (F): HA 4.826 4.826 4.435 0.391 RESID 12 (F): C 179.000 179.000 178.430 0.570 RESID 12 (F): CA 60.164 60.164 59.343 0.821 RESID 12 (F): CB 38.110 38.110 38.043 0.067 RESID 12 (F): H 8.470 8.470 6.940 1.530 RESID 13 (K): N 123.523 123.523 120.203 3.320 RESID 13 (K): HA 4.026 4.026 4.086 -0.060 RESID 13 (K): C 179.260 179.260 178.997 0.263 RESID 13 (K): CA 60.164 60.164 59.861 0.303 RESID 13 (K): CB 31.833 31.833 32.241 -0.408 RESID 13 (K): H 9.171 9.171 8.437 0.734 RESID 14 (E): N 120.415 120.415 118.965 1.450 RESID 14 (E): HA 4.095 4.095 4.234 -0.139 RESID 14 (E): C 179.851 179.851 178.814 1.037 RESID 14 (E): CA 59.586 59.586 59.127 0.459 RESID 14 (E): CB 29.561 29.561 29.426 0.135 RESID 14 (E): H 7.822 7.822 8.258 -0.436 RESID 15 (A): N 122.143 122.143 122.364 -0.221 RESID 15 (A): HA 4.130 4.130 4.233 -0.103 RESID 15 (A): C 178.222 178.222 179.610 -1.388 RESID 15 (A): CA 55.190 55.190 55.261 -0.071 RESID 15 (A): CB 18.502 18.502 18.722 -0.220 RESID 15 (A): H 8.244 8.244 8.186 0.058 RESID 16 (F): N 119.809 119.809 118.699 1.110 RESID 16 (F): HA 4.012 4.012 4.516 -0.504 RESID 16 (F): C 177.444 177.444 177.008 0.436 RESID 16 (F): CA 62.064 62.064 60.081 1.983 RESID 16 (F): CB 39.432 39.432 40.235 -0.803 RESID 16 (F): H 8.891 8.891 8.528 0.363 RESID 17 (S): N 112.631 112.631 116.545 -3.914 RESID 17 (S): HA 4.034 4.034 4.026 0.008 RESID 17 (S): C 174.675 174.675 176.100 -1.425 RESID 17 (S): CA 61.507 61.507 62.023 -0.516 RESID 17 (S): CB 63.414 63.414 63.577 -0.163 RESID 17 (S): H 7.910 7.910 8.467 -0.557 RESID 18 (L): N 120.614 120.614 117.469 3.145 RESID 18 (L): HA 4.012 4.012 4.227 -0.215 RESID 18 (L): C 177.366 177.366 177.797 -0.431 RESID 18 (L): CA 57.386 57.386 57.163 0.224 RESID 18 (L): CB 41.595 41.595 41.758 -0.163 RESID 18 (L): H 7.423 7.423 7.934 -0.511 RESID 19 (F): N 114.602 114.602 118.335 -3.733 RESID 19 (F): C 176.961 176.961 175.823 1.138 RESID 19 (F): CA 59.484 59.484 60.566 -1.082 RESID 19 (F): CB 40.769 40.769 39.948 0.821 RESID 19 (F): H 7.254 7.254 7.240 0.014 RESID 22 (D): HA 4.575 4.575 4.689 -0.114 RESID 22 (D): CA 52.648 52.648 54.029 -1.381 RESID 22 (D): CB 40.010 40.010 41.036 -1.026 RESID 23 (G): N 108.244 108.244 109.050 -0.806 RESID 23 (G): C 175.188 175.188 174.892 0.296 RESID 23 (G): CA 47.403 47.403 46.146 1.257 RESID 23 (G): H 7.555 7.555 7.932 -0.377 RESID 24 (D): N 120.667 120.667 119.707 0.960 RESID 24 (D): HA 4.469 4.469 4.510 -0.041 RESID 24 (D): C 177.457 177.457 177.874 -0.417 RESID 24 (D): CA 53.792 53.792 53.629 0.163 RESID 24 (D): CB 40.516 40.516 41.442 -0.926 RESID 24 (D): H 8.397 8.397 7.961 0.436 RESID 25 (G): N 112.989 112.989 108.174 4.815 RESID 25 (G): C 173.639 173.639 173.231 0.408 RESID 25 (G): CA 45.501 45.501 45.112 0.389 RESID 25 (G): H 10.592 10.592 8.807 1.785 RESID 26 (T): N 112.948 112.948 110.767 2.181 RESID 26 (T): HA 5.282 5.282 5.021 0.261 RESID 26 (T): C 172.853 172.853 172.773 0.080 RESID 26 (T): CA 59.817 59.817 60.057 -0.240 RESID 26 (T): CB 72.465 72.465 72.286 0.179 RESID 26 (T): H 8.121 8.121 8.186 -0.065 RESID 27 (I): N 127.195 127.195 120.365 6.830 RESID 27 (I): HA 4.913 4.913 4.431 0.482 RESID 27 (I): C 176.091 176.091 175.227 0.864 RESID 27 (I): CA 60.765 60.765 60.453 0.312 RESID 27 (I): CB 39.705 39.705 41.236 -1.530 RESID 27 (I): H 9.867 9.867 8.351 1.516 RESID 28 (T): N 116.655 116.655 119.746 -3.091 RESID 28 (T): HA 4.790 4.790 4.761 0.029 RESID 28 (T): C 176.696 176.696 176.148 0.548 RESID 28 (T): CA 59.590 59.590 60.051 -0.461 RESID 28 (T): CB 72.457 72.457 70.704 1.753 RESID 28 (T): H 8.457 8.457 8.483 -0.026 RESID 29 (T): N 111.878 111.878 117.051 -5.173 RESID 29 (T): HA 4.188 4.188 3.981 0.207 RESID 29 (T): C 177.399 177.399 176.402 0.997 RESID 29 (T): CA 66.386 66.386 66.907 -0.521 RESID 29 (T): CB 67.726 67.726 68.539 -0.813 RESID 29 (T): H 9.211 9.211 9.003 0.208 RESID 30 (K): N 121.140 121.140 121.421 -0.281 RESID 30 (K): HA 4.077 4.077 3.909 0.168 RESID 30 (K): C 179.793 179.793 178.650 1.143 RESID 30 (K): CA 59.292 59.292 59.844 -0.552 RESID 30 (K): CB 32.447 32.447 32.299 0.148 RESID 30 (K): H 7.580 7.580 8.041 -0.461 RESID 31 (E): N 121.865 121.865 119.885 1.980 RESID 31 (E): HA 3.994 3.994 3.968 0.026 RESID 31 (E): C 179.355 179.355 178.857 0.498 RESID 31 (E): CA 59.633 59.633 59.785 -0.152 RESID 31 (E): CB 29.852 29.852 29.605 0.247 RESID 31 (E): H 7.708 7.708 7.468 0.240 RESID 32 (L): N 120.597 120.597 118.332 2.265 RESID 32 (L): HA 4.116 4.116 4.304 -0.188 RESID 32 (L): C 178.885 178.885 179.323 -0.438 RESID 32 (L): CA 58.361 58.361 58.645 -0.284 RESID 32 (L): CB 43.036 43.036 41.091 1.945 RESID 32 (L): H 8.688 8.688 7.811 0.877 RESID 33 (G): N 104.837 104.837 107.088 -2.251 RESID 33 (G): C 175.123 175.123 175.988 -0.865 RESID 33 (G): CA 48.247 48.247 47.726 0.521 RESID 33 (G): H 8.694 8.694 8.805 -0.111 RESID 34 (T): N 117.631 117.631 118.920 -1.289 RESID 34 (T): HA 3.899 3.899 4.020 -0.121 RESID 34 (T): C 176.951 176.951 176.746 0.205 RESID 34 (T): CA 67.234 67.234 66.327 0.907 RESID 34 (T): CB 68.863 68.863 68.455 0.408 RESID 34 (T): H 7.960 7.960 7.825 0.135 RESID 35 (V): N 121.659 121.659 122.056 -0.397 RESID 35 (V): HA 3.517 3.517 3.557 -0.040 RESID 35 (V): C 178.265 178.265 176.958 1.307 RESID 35 (V): CA 66.675 66.675 66.467 0.208 RESID 35 (V): CB 31.293 31.293 31.389 -0.096 RESID 35 (V): H 7.358 7.358 8.089 -0.731 RESID 36 (M): N 117.456 117.456 114.766 2.690 RESID 36 (M): C 179.088 179.088 178.885 0.203 RESID 36 (M): CA 60.477 60.477 58.467 2.010 RESID 36 (M): CB 32.443 32.443 32.381 0.062 RESID 36 (M): H 8.194 8.194 8.005 0.189 RESID 37 (R): CA 59.147 59.147 58.629 0.518 RESID 37 (R): CB 30.350 30.350 30.277 0.073 RESID 38 (S): HA 4.085 4.085 4.335 -0.250 RESID 38 (S): C 173.788 173.788 174.644 -0.856 RESID 38 (S): CA 61.617 61.617 58.374 3.243 RESID 38 (S): CB 62.943 62.943 62.943 -0.000 RESID 39 (L): N 119.003 119.003 121.293 -2.290 RESID 39 (L): HA 4.494 4.494 4.387 0.107 RESID 39 (L): C 176.470 176.470 176.425 0.045 RESID 39 (L): CA 53.679 53.679 52.967 0.712 RESID 39 (L): CB 41.514 41.514 41.509 0.005 RESID 39 (L): H 7.230 7.230 7.165 0.065 RESID 40 (G): N 105.026 105.026 105.782 -0.756 RESID 40 (G): C 174.322 174.322 173.997 0.325 RESID 40 (G): CA 46.215 46.215 45.222 0.993 RESID 40 (G): H 7.698 7.698 7.583 0.115 RESID 41 (Q): N 117.929 117.929 118.451 -0.522 RESID 41 (Q): C 174.557 174.557 174.262 0.295 RESID 41 (Q): CB 30.844 30.844 31.298 -0.454 RESID 41 (Q): H 7.866 7.866 7.508 0.358 RESID 43 (P): HA 4.736 4.736 4.479 0.257 RESID 43 (P): C 177.805 177.805 175.924 1.881 RESID 43 (P): CA 62.505 62.505 62.750 -0.245 RESID 43 (P): CB 32.162 32.162 33.754 -1.591 RESID 44 (T): N 113.167 113.167 114.357 -1.190 RESID 44 (T): HA 4.684 4.684 4.507 0.177 RESID 44 (T): C 175.139 175.139 175.961 -0.822 RESID 44 (T): CA 60.556 60.556 59.286 1.270 RESID 44 (T): CB 71.064 71.064 70.904 0.160 RESID 44 (T): H 8.798 8.798 8.338 0.460 RESID 45 (E): N 120.673 120.673 121.257 -0.584 RESID 45 (E): HA 3.991 3.991 4.126 -0.135 RESID 45 (E): C 178.940 178.940 177.792 1.148 RESID 45 (E): CA 59.901 59.901 59.024 0.877 RESID 45 (E): CB 29.029 29.029 29.721 -0.692 RESID 45 (E): H 8.812 8.812 8.977 -0.165 RESID 46 (A): N 120.576 120.576 123.086 -2.510 RESID 46 (A): HA 3.967 3.967 4.041 -0.074 RESID 46 (A): C 180.290 180.290 179.492 0.798 RESID 46 (A): CA 54.919 54.919 55.795 -0.876 RESID 46 (A): CB 18.161 18.161 17.823 0.338 RESID 46 (A): H 8.276 8.276 7.724 0.552 RESID 47 (E): N 116.104 116.104 118.113 -2.009 RESID 47 (E): HA 4.000 4.000 4.017 -0.017 RESID 47 (E): C 180.224 180.224 179.088 1.136 RESID 47 (E): CA 58.931 58.931 59.447 -0.516 RESID 47 (E): CB 29.989 29.989 29.169 0.820 RESID 47 (E): H 7.425 7.425 8.575 -1.150 RESID 48 (L): N 120.425 120.425 119.720 0.705 RESID 48 (L): HA 4.050 4.050 3.924 0.126 RESID 48 (L): C 178.551 178.551 178.982 -0.431 RESID 48 (L): CA 57.839 57.839 58.015 -0.176 RESID 48 (L): CB 42.569 42.569 41.175 1.394 RESID 48 (L): H 8.121 8.121 7.233 0.888 RESID 49 (Q): N 118.372 118.372 118.838 -0.466 RESID 49 (Q): HA 3.762 3.762 3.897 -0.135 RESID 49 (Q): C 178.567 178.567 178.192 0.375 RESID 49 (Q): CA 58.863 58.863 58.791 0.072 RESID 49 (Q): CB 28.242 28.242 28.062 0.180 RESID 49 (Q): H 8.302 8.302 8.291 0.011 RESID 50 (D): N 119.992 119.992 119.861 0.131 RESID 50 (D): HA 4.360 4.360 4.335 0.025 RESID 50 (D): C 178.600 178.600 178.385 0.215 RESID 50 (D): CA 57.703 57.703 57.385 0.318 RESID 50 (D): CB 40.467 40.467 40.883 -0.416 RESID 50 (D): H 8.150 8.150 8.362 -0.212 RESID 51 (M): N 119.238 119.238 119.257 -0.019 RESID 51 (M): HA 3.981 3.981 4.074 -0.093 RESID 51 (M): C 179.006 179.006 178.614 0.392 RESID 51 (M): CA 59.443 59.443 58.600 0.843 RESID 51 (M): CB 33.380 33.380 32.516 0.864 RESID 51 (M): H 7.844 7.844 7.954 -0.110 RESID 52 (I): N 118.161 118.161 118.428 -0.267 RESID 52 (I): HA 3.478 3.478 3.597 -0.119 RESID 52 (I): C 177.847 177.847 178.687 -0.840 RESID 52 (I): CA 64.995 64.995 64.707 0.288 RESID 52 (I): CB 37.123 37.123 36.446 0.677 RESID 52 (I): H 7.686 7.686 8.216 -0.530 RESID 53 (N): N 117.884 117.884 117.735 0.149 RESID 53 (N): HA 4.365 4.365 4.416 -0.051 RESID 53 (N): C 177.515 177.515 177.737 -0.222 RESID 53 (N): CA 56.207 56.207 56.005 0.202 RESID 53 (N): CB 38.078 38.078 38.542 -0.464 RESID 53 (N): H 8.713 8.713 8.447 0.266 RESID 54 (E): N 116.178 116.178 118.556 -2.378 RESID 54 (E): HA 3.989 3.989 4.250 -0.261 RESID 54 (E): C 177.557 177.557 177.021 0.536 RESID 54 (E): CA 58.990 58.990 57.797 1.193 RESID 54 (E): CB 30.463 30.463 30.273 0.190 RESID 54 (E): H 7.530 7.530 8.054 -0.524 RESID 55 (V): N 107.164 107.164 111.124 -3.960 RESID 55 (V): HA 4.522 4.522 4.332 0.190 RESID 55 (V): C 175.602 175.602 174.251 1.351 RESID 55 (V): CA 60.352 60.352 60.384 -0.032 RESID 55 (V): CB 32.603 32.603 31.854 0.750 RESID 55 (V): H 7.175 7.175 7.469 -0.294 RESID 56 (D): N 122.126 122.126 120.237 1.889 RESID 56 (D): HA 4.599 4.599 5.180 -0.581 RESID 56 (D): C 176.182 176.182 175.749 0.433 RESID 56 (D): CA 53.806 53.806 53.120 0.686 RESID 56 (D): CB 40.270 40.270 42.748 -2.478 RESID 56 (D): H 7.569 7.569 7.381 0.188 RESID 57 (A): N 103.782 103.782 128.520 -24.738 RESID 57 (A): HA 4.180 4.180 4.356 -0.176 RESID 57 (A): C 178.584 178.584 178.006 0.578 RESID 57 (A): CA 54.344 54.344 53.093 1.251 RESID 57 (A): CB 19.524 19.524 19.692 -0.168 RESID 57 (A): H 8.515 8.515 8.576 -0.061 RESID 58 (D): N 113.602 113.602 119.949 -6.347 RESID 58 (D): HA 4.586 4.586 4.557 0.029 RESID 58 (D): C 177.756 177.756 177.130 0.626 RESID 58 (D): CA 52.762 52.762 54.751 -1.989 RESID 58 (D): CB 39.678 39.678 41.257 -1.579 RESID 58 (D): H 8.130 8.130 8.036 0.094 RESID 59 (G): N 109.195 109.195 108.221 0.974 RESID 59 (G): C 175.139 175.139 174.375 0.764 RESID 59 (G): CA 47.264 47.264 45.112 2.152 RESID 59 (G): H 7.694 7.694 8.699 -1.005 RESID 60 (N): HA 4.605 4.605 4.820 -0.215 RESID 61 (G): N 113.316 113.316 109.857 3.459 RESID 61 (G): C 173.234 173.234 173.289 -0.055 RESID 61 (G): CA 45.698 45.698 46.320 -0.622 RESID 61 (G): H 10.633 10.633 8.462 2.171 RESID 62 (T): N 108.892 108.892 110.060 -1.168 RESID 62 (T): HA 4.736 4.736 4.740 -0.004 RESID 62 (T): C 173.091 173.091 173.491 -0.400 RESID 62 (T): CA 59.617 59.617 59.937 -0.320 RESID 62 (T): CB 72.004 72.004 72.248 -0.244 RESID 62 (T): H 7.673 7.673 7.712 -0.039 RESID 63 (I): N 123.324 123.324 124.510 -1.186 RESID 63 (I): HA 5.129 5.129 4.674 0.455 RESID 63 (I): C 175.652 175.652 175.508 0.144 RESID 63 (I): CA 60.486 60.486 60.598 -0.112 RESID 63 (I): CB 39.957 39.957 40.004 -0.047 RESID 63 (I): H 8.907 8.907 8.466 0.441 RESID 64 (D): N 128.253 128.253 128.108 0.145 RESID 64 (D): HA 5.321 5.321 4.650 0.671 RESID 64 (D): C 176.431 176.431 177.781 -1.350 RESID 64 (D): CA 52.331 52.331 54.007 -1.676 RESID 64 (D): CB 42.053 42.053 42.404 -0.350 RESID 64 (D): H 8.864 8.864 9.091 -0.227 RESID 65 (F): N 118.583 118.583 119.867 -1.284 RESID 65 (F): HA 3.860 3.860 4.277 -0.417 RESID 65 (F): C 173.458 173.458 175.729 -2.271 RESID 65 (F): CA 63.799 63.799 63.007 0.792 RESID 65 (F): CB 35.880 35.880 37.089 -1.209 RESID 65 (F): H 8.962 8.962 8.608 0.354 RESID 66 (P): HA 4.118 4.118 4.314 -0.196 RESID 66 (P): C 180.038 180.038 178.622 1.416 RESID 66 (P): CA 66.690 66.690 65.211 1.479 RESID 66 (P): CB 30.677 30.677 31.209 -0.532 RESID 67 (E): N 118.402 118.402 119.841 -1.439 RESID 67 (E): C 178.737 178.737 178.731 0.006 RESID 67 (E): CA 59.008 59.008 59.672 -0.665 RESID 67 (E): CB 29.685 29.685 29.089 0.596 RESID 67 (E): H 7.953 7.953 8.048 -0.095 RESID 68 (F): N 123.421 123.421 119.498 3.923 RESID 68 (F): HA 3.972 3.972 4.137 -0.165 RESID 68 (F): C 177.184 177.184 177.465 -0.281 RESID 68 (F): CA 61.338 61.338 61.090 0.249 RESID 68 (F): CB 39.969 39.969 38.803 1.166 RESID 68 (F): H 8.928 8.928 7.526 1.402 RESID 69 (L): N 119.284 119.284 120.105 -0.821 RESID 69 (L): HA 3.335 3.335 3.706 -0.371 RESID 69 (L): C 178.987 178.987 178.287 0.700 RESID 69 (L): CA 57.862 57.862 58.820 -0.958 RESID 69 (L): CB 40.832 40.832 41.489 -0.657 RESID 69 (L): H 8.374 8.374 7.651 0.723 RESID 70 (T): N 116.017 116.017 115.253 0.764 RESID 70 (T): HA 4.338 4.338 3.767 0.571 RESID 70 (T): C 176.169 176.169 176.766 -0.597 RESID 70 (T): CA 66.700 66.700 66.950 -0.250 RESID 70 (T): CB 68.379 68.379 68.412 -0.034 RESID 70 (T): H 7.493 7.493 8.384 -0.891 RESID 71 (M): N 121.915 121.915 121.453 0.462 RESID 71 (M): HA 3.718 3.718 3.881 -0.163 RESID 71 (M): C 178.190 178.190 177.469 0.721 RESID 71 (M): CA 59.335 59.335 58.977 0.358 RESID 71 (M): CB 33.894 33.894 32.338 1.556 RESID 71 (M): H 7.924 7.924 7.941 -0.017 RESID 72 (M): N 116.973 116.973 117.501 -0.528 RESID 72 (M): HA 3.968 3.968 3.942 0.026 RESID 72 (M): C 178.211 178.211 178.592 -0.381 RESID 72 (M): CA 56.059 56.059 58.875 -2.816 RESID 72 (M): CB 31.639 31.639 32.793 -1.154 RESID 72 (M): H 8.276 8.276 7.812 0.464 RESID 73 (A): N 122.499 122.499 121.401 1.098 RESID 73 (A): HA 3.950 3.950 3.921 0.029 RESID 73 (A): C 180.231 180.231 179.610 0.621 RESID 73 (A): CA 54.953 54.953 54.950 0.003 RESID 73 (A): CB 18.032 18.032 17.850 0.182 RESID 73 (A): H 8.240 8.240 8.369 -0.129 RESID 74 (R): N 116.098 116.098 119.767 -3.669 RESID 74 (R): HA 3.992 3.992 4.035 -0.043 RESID 74 (R): C 178.567 178.567 178.412 0.155 RESID 74 (R): CA 58.825 58.825 58.244 0.581 RESID 74 (R): CB 30.075 30.075 29.628 0.447 RESID 74 (R): H 7.420 7.420 8.237 -0.817 RESID 75 (K): N 119.046 119.046 119.877 -0.831 RESID 75 (K): HA 4.043 4.043 4.111 -0.068 RESID 75 (K): C 179.045 179.045 178.124 0.921 RESID 75 (K): CA 57.889 57.889 58.225 -0.336 RESID 75 (K): CB 31.766 31.766 31.921 -0.155 RESID 75 (K): H 7.862 7.862 8.301 -0.439 RESID 76 (M): N 116.772 116.772 119.057 -2.285 RESID 76 (M): H 8.099 8.099 8.080 0.019 RESID 78 (D): HA 4.634 4.634 4.509 0.125 RESID 78 (D): C 176.395 176.395 177.127 -0.732 RESID 78 (D): CA 54.644 54.644 55.184 -0.540 RESID 78 (D): CB 41.474 41.474 41.983 -0.509 RESID 79 (T): N 113.904 113.904 115.127 -1.223 RESID 79 (T): HA 4.215 4.215 4.208 0.007 RESID 79 (T): C 174.204 174.204 174.533 -0.329 RESID 79 (T): CA 62.264 62.264 63.666 -1.402 RESID 79 (T): CB 69.884 69.884 69.363 0.521 RESID 79 (T): H 8.039 8.039 8.367 -0.328 RESID 80 (D): N 123.572 123.572 117.814 5.758 RESID 80 (D): HA 4.720 4.720 4.954 -0.234 RESID 80 (D): C 176.221 176.221 175.258 0.963 RESID 80 (D): CA 54.315 54.315 53.560 0.755 RESID 80 (D): CB 41.427 41.427 43.954 -2.527 RESID 80 (D): H 8.441 8.441 8.188 0.253 RESID 81 (S): N 117.879 117.879 114.311 3.568 RESID 81 (S): HA 3.925 3.925 4.504 -0.579 RESID 81 (S): C 175.264 175.264 175.519 -0.255 RESID 81 (S): CA 58.860 58.860 59.132 -0.272 RESID 81 (S): CB 63.790 63.790 63.516 0.274 RESID 81 (S): H 8.503 8.503 8.609 -0.106 RESID 82 (E): N 123.206 123.206 122.833 0.373 RESID 82 (E): HA 4.058 4.058 4.036 0.022 RESID 82 (E): C 178.378 178.378 178.351 0.027 RESID 82 (E): CA 59.586 59.586 59.515 0.071 RESID 82 (E): CB 29.603 29.603 28.849 0.754 RESID 82 (E): H 8.563 8.563 8.672 -0.109 RESID 83 (E): N 119.262 119.262 118.187 1.075 RESID 83 (E): HA 3.957 3.957 3.985 -0.028 RESID 83 (E): C 178.606 178.606 178.932 -0.326 RESID 83 (E): CA 59.669 59.669 59.383 0.286 RESID 83 (E): CB 29.355 29.355 28.519 0.836 RESID 83 (E): H 7.728 7.728 8.405 -0.677 RESID 84 (E): N 118.432 118.432 120.509 -2.077 RESID 84 (E): HA 4.107 4.107 4.312 -0.205 RESID 84 (E): C 179.436 179.436 179.027 0.409 RESID 84 (E): CA 59.503 59.503 58.596 0.907 RESID 84 (E): CB 29.107 29.107 28.983 0.124 RESID 84 (E): H 8.346 8.346 8.297 0.049 RESID 85 (I): N 120.925 120.925 120.521 0.404 RESID 85 (I): HA 3.748 3.748 3.752 -0.004 RESID 85 (I): C 177.661 177.661 178.289 -0.628 RESID 85 (I): CA 65.490 65.490 65.790 -0.300 RESID 85 (I): CB 37.431 37.431 37.760 -0.329 RESID 85 (I): H 7.821 7.821 8.251 -0.430 RESID 86 (R): N 121.916 121.916 118.653 3.263 RESID 86 (R): HA 4.136 4.136 3.629 0.507 RESID 86 (R): C 179.208 179.208 178.828 0.380 RESID 86 (R): CA 60.371 60.371 59.582 0.789 RESID 86 (R): CB 30.098 30.098 29.708 0.390 RESID 86 (R): H 8.432 8.432 8.116 0.316 RESID 87 (E): N 118.261 118.261 118.957 -0.696 RESID 87 (E): HA 4.112 4.112 3.881 0.231 RESID 87 (E): C 178.516 178.516 178.650 -0.134 RESID 87 (E): CA 59.025 59.025 59.190 -0.165 RESID 87 (E): CB 29.170 29.170 29.385 -0.215 RESID 87 (E): H 8.225 8.225 8.094 0.131 RESID 88 (A): N 121.009 121.009 122.731 -1.722 RESID 88 (A): HA 3.827 3.827 3.479 0.348 RESID 88 (A): C 177.947 177.947 177.961 -0.014 RESID 88 (A): CA 54.861 54.861 54.839 0.022 RESID 88 (A): CB 17.955 17.955 18.351 -0.396 RESID 88 (A): H 7.789 7.789 7.951 -0.162 RESID 89 (F): N 117.164 117.164 118.468 -1.304 RESID 89 (F): C 176.134 176.134 177.294 -1.160 RESID 89 (F): CA 62.650 62.650 60.461 2.189 RESID 89 (F): CB 38.893 38.893 38.757 0.136 RESID 89 (F): H 8.337 8.337 7.454 0.883 RESID 90 (R): N 114.900 114.900 117.671 -2.771 RESID 90 (R): HA 3.914 3.914 3.794 0.120 RESID 90 (R): C 178.296 178.296 177.307 0.989 RESID 90 (R): CA 59.079 59.079 58.908 0.171 RESID 90 (R): CB 30.093 30.093 30.648 -0.554 RESID 90 (R): H 7.681 7.681 7.609 0.072 RESID 91 (V): N 116.927 116.927 115.007 1.920 RESID 91 (V): HA 3.607 3.607 3.809 -0.202 RESID 91 (V): C 177.964 177.964 176.994 0.970 RESID 91 (V): CA 64.960 64.960 64.671 0.289 RESID 91 (V): CB 31.619 31.619 31.799 -0.180 RESID 91 (V): H 7.405 7.405 7.424 -0.019 RESID 92 (F): N 119.026 119.026 117.652 1.374 RESID 92 (F): HA 4.362 4.362 4.291 0.071 RESID 92 (F): C 177.639 177.639 176.475 1.164 RESID 92 (F): CA 57.721 57.721 57.990 -0.269 RESID 92 (F): CB 38.427 38.427 38.449 -0.022 RESID 92 (F): H 7.886 7.886 7.414 0.472 RESID 93 (D): N 118.238 118.238 118.578 -0.340 RESID 93 (D): HA 4.462 4.462 4.793 -0.331 RESID 93 (D): C 176.979 176.979 176.644 0.335 RESID 93 (D): CA 52.148 52.148 53.667 -1.519 RESID 93 (D): CB 38.149 38.149 39.911 -1.762 RESID 93 (D): H 8.009 8.009 7.357 0.652 RESID 94 (K): N 125.792 125.792 125.701 0.091 RESID 94 (K): C 178.213 178.213 177.815 0.398 RESID 94 (K): CA 59.318 59.318 58.920 0.398 RESID 94 (K): CB 31.028 31.028 32.762 -1.734 RESID 94 (K): H 7.428 7.428 8.143 -0.715 RESID 95 (D): N 113.833 113.833 115.527 -1.694 RESID 95 (D): C 177.718 177.718 177.067 0.651 RESID 95 (D): CA 52.945 52.945 54.211 -1.266 RESID 95 (D): CB 39.743 39.743 40.655 -0.912 RESID 95 (D): H 8.159 8.159 7.878 0.281 RESID 96 (G): N 109.414 109.414 107.220 2.194 RESID 96 (G): C 175.093 175.093 175.406 -0.313 RESID 96 (G): CA 47.254 47.254 45.934 1.320 RESID 96 (G): H 7.848 7.848 8.070 -0.222 RESID 97 (N): N 119.590 119.590 117.963 1.627 RESID 97 (N): HA 4.612 4.612 4.493 0.119 RESID 97 (N): C 175.937 175.937 176.509 -0.572 RESID 97 (N): CA 52.888 52.888 53.699 -0.811 RESID 97 (N): CB 38.320 38.320 39.528 -1.208 RESID 97 (N): H 8.338 8.338 8.921 -0.583 RESID 98 (G): N 112.940 112.940 107.888 5.052 RESID 98 (G): C 172.429 172.429 172.706 -0.277 RESID 98 (G): CA 45.092 45.092 45.039 0.053 RESID 98 (G): H 10.695 10.695 8.447 2.248 RESID 99 (Y): N 115.544 115.544 118.069 -2.525 RESID 99 (Y): HA 5.087 5.087 5.275 -0.188 RESID 99 (Y): C 174.859 174.859 174.626 0.233 RESID 99 (Y): CA 56.018 56.018 57.269 -1.251 RESID 99 (Y): CB 43.353 43.353 42.312 1.041 RESID 99 (Y): H 7.597 7.597 8.115 -0.518 RESID 100 (I): N 127.078 127.078 124.192 2.886 RESID 100 (I): HA 4.789 4.789 4.787 0.002 RESID 100 (I): C 175.387 175.387 176.037 -0.650 RESID 100 (I): CA 61.006 61.006 60.569 0.437 RESID 100 (I): CB 38.790 38.790 40.385 -1.595 RESID 100 (I): H 10.267 10.267 9.327 0.940 RESID 101 (S): N 124.102 124.102 122.500 1.602 RESID 101 (S): HA 4.417 4.417 5.278 -0.861 RESID 101 (S): C 175.360 175.360 175.382 -0.022 RESID 101 (S): CA 56.036 56.036 57.286 -1.250 RESID 101 (S): CB 66.896 66.896 65.809 1.087 RESID 101 (S): H 8.985 8.985 8.359 0.626 RESID 102 (A): N 122.780 122.780 125.171 -2.391 RESID 102 (A): HA 3.744 3.744 3.923 -0.179 RESID 102 (A): C 179.175 179.175 178.445 0.730 RESID 102 (A): CA 56.290 56.290 55.712 0.578 RESID 102 (A): CB 18.027 18.027 18.368 -0.341 RESID 102 (A): H 9.269 9.269 9.151 0.118 RESID 103 (A): N 118.513 118.513 120.868 -2.355 RESID 103 (A): HA 4.011 4.011 3.959 0.052 RESID 103 (A): C 181.521 181.521 179.918 1.603 RESID 103 (A): CA 55.354 55.354 55.228 0.126 RESID 103 (A): CB 18.291 18.291 18.252 0.039 RESID 103 (A): H 8.321 8.321 8.306 0.015 RESID 104 (E): N 119.550 119.550 119.546 0.004 RESID 104 (E): HA 4.006 4.006 4.078 -0.072 RESID 104 (E): C 179.750 179.750 179.178 0.572 RESID 104 (E): CA 59.169 59.169 59.649 -0.480 RESID 104 (E): CB 29.215 29.215 29.370 -0.155 RESID 104 (E): H 7.867 7.867 7.929 -0.062 RESID 105 (L): N 122.688 122.688 120.533 2.155 RESID 105 (L): HA 3.918 3.918 3.857 0.061 RESID 105 (L): C 178.233 178.233 178.250 -0.017 RESID 105 (L): CA 57.734 57.734 58.276 -0.541 RESID 105 (L): CB 42.020 42.020 41.911 0.109 RESID 105 (L): H 8.746 8.746 8.216 0.530 RESID 106 (R): N 118.835 118.835 117.911 0.924 RESID 106 (R): HA 3.650 3.650 3.856 -0.206 RESID 106 (R): C 178.742 178.742 178.470 0.272 RESID 106 (R): CA 59.963 59.963 58.947 1.016 RESID 106 (R): CB 30.046 30.046 28.996 1.050 RESID 106 (R): H 8.684 8.684 8.447 0.237 RESID 107 (H): N 119.258 119.258 119.149 0.109 RESID 107 (H): HA 4.267 4.267 4.423 -0.156 RESID 107 (H): C 177.244 177.244 177.491 -0.247 RESID 107 (H): CA 60.152 60.152 58.745 1.407 RESID 107 (H): CB 30.575 30.575 29.650 0.925 RESID 107 (H): H 7.691 7.691 8.202 -0.511 RESID 108 (V): N 118.996 118.996 120.861 -1.865 RESID 108 (V): HA 3.438 3.438 3.483 -0.045 RESID 108 (V): C 177.998 177.998 178.016 -0.018 RESID 108 (V): CA 66.431 66.431 66.820 -0.389 RESID 108 (V): CB 31.424 31.424 31.744 -0.320 RESID 108 (V): H 7.599 7.599 7.999 -0.400 RESID 109 (M): N 114.880 114.880 118.164 -3.284 RESID 109 (M): C 179.119 179.119 177.710 1.409 RESID 109 (M): CA 56.979 56.979 58.719 -1.740 RESID 109 (M): CB 29.253 29.253 32.887 -3.634 RESID 109 (M): H 7.911 7.911 8.178 -0.267 RESID 110 (T): N 116.943 116.943 116.295 0.648 RESID 110 (T): HA 4.229 4.229 4.138 0.091 RESID 110 (T): C 178.506 178.506 176.007 2.499 RESID 110 (T): CA 66.573 66.573 66.135 0.438 RESID 110 (T): CB 68.575 68.575 68.739 -0.164 RESID 110 (T): H 8.353 8.353 7.915 0.438 RESID 111 (N): N 123.829 123.829 120.038 3.791 RESID 111 (N): HA 4.362 4.362 4.359 0.003 RESID 111 (N): C 177.197 177.197 176.952 0.245 RESID 111 (N): CA 55.959 55.959 55.844 0.115 RESID 111 (N): CB 37.223 37.223 38.480 -1.257 RESID 111 (N): H 8.053 8.053 8.012 0.041 RESID 112 (L): N 119.036 119.036 116.237 2.799 RESID 112 (L): HA 4.170 4.170 4.056 0.114 RESID 112 (L): C 176.377 176.377 176.954 -0.577 RESID 112 (L): CA 55.505 55.505 55.899 -0.394 RESID 112 (L): CB 42.360 42.360 42.456 -0.096 RESID 112 (L): H 7.794 7.794 7.555 0.239 RESID 113 (G): N 106.045 106.045 104.294 1.751 RESID 113 (G): C 174.248 174.248 173.705 0.543 RESID 113 (G): CA 45.307 45.307 44.464 0.843 RESID 113 (G): H 7.741 7.741 7.479 0.262 RESID 114 (E): N 120.556 120.556 120.947 -0.391 RESID 114 (E): HA 4.310 4.310 4.409 -0.099 RESID 114 (E): C 174.993 174.993 175.795 -0.802 RESID 114 (E): CA 54.637 54.637 54.467 0.170 RESID 114 (E): CB 31.217 31.217 30.611 0.606 RESID 114 (E): H 7.980 7.980 7.738 0.242 RESID 115 (K): N 124.986 124.986 128.358 -3.372 RESID 115 (K): HA 4.334 4.334 4.267 0.067 RESID 115 (K): C 175.285 175.285 175.878 -0.593 RESID 115 (K): CA 55.581 55.581 56.650 -1.069 RESID 115 (K): CB 31.973 31.973 32.115 -0.142 RESID 115 (K): H 8.613 8.613 8.600 0.013 RESID 116 (L): N 125.243 125.243 122.755 2.488 RESID 116 (L): HA 4.688 4.688 4.799 -0.111 RESID 116 (L): C 178.365 178.365 175.990 2.375 RESID 116 (L): CA 54.348 54.348 53.223 1.125 RESID 116 (L): CB 44.289 44.289 43.828 0.462 RESID 116 (L): H 8.066 8.066 8.159 -0.093 RESID 117 (T): N 114.324 114.324 114.100 0.224 RESID 117 (T): HA 4.713 4.713 4.559 0.154 RESID 117 (T): C 175.539 175.539 174.939 0.600 RESID 117 (T): CA 60.756 60.756 60.286 0.470 RESID 117 (T): CB 71.144 71.144 70.017 1.127 RESID 117 (T): H 9.228 9.228 7.663 1.565 RESID 118 (D): N 121.016 121.016 122.484 -1.468 RESID 118 (D): HA 4.155 4.155 4.277 -0.122 RESID 118 (D): H 8.919 8.919 8.749 0.170 RESID 119 (E): N 121.016 121.016 118.278 2.738 RESID 119 (E): C 179.204 179.204 178.680 0.524 RESID 119 (E): CA 58.070 58.070 59.402 -1.332 RESID 119 (E): CB 29.044 29.044 29.326 -0.282 RESID 119 (E): H 8.919 8.919 8.712 0.207 RESID 120 (E): N 120.566 120.566 120.400 0.166 RESID 120 (E): HA 4.001 4.001 4.022 -0.021 RESID 120 (E): C 180.329 180.329 178.715 1.614 RESID 120 (E): CA 59.091 59.091 59.206 -0.115 RESID 120 (E): CB 30.638 30.638 29.076 1.562 RESID 120 (E): H 7.732 7.732 7.546 0.186 RESID 121 (V): N 121.875 121.875 119.678 2.197 RESID 121 (V): HA 3.465 3.465 3.493 -0.028 RESID 121 (V): C 177.477 177.477 178.048 -0.571 RESID 121 (V): CA 67.171 67.171 67.021 0.150 RESID 121 (V): CB 31.434 31.434 31.575 -0.141 RESID 121 (V): H 8.104 8.104 7.457 0.647 RESID 122 (D): N 120.566 120.566 120.096 0.470 RESID 122 (D): HA 4.335 4.335 4.295 0.040 RESID 122 (D): C 179.298 179.298 179.034 0.264 RESID 122 (D): CA 57.839 57.839 57.564 0.275 RESID 122 (D): CB 40.312 40.312 40.157 0.155 RESID 122 (D): H 8.089 8.089 8.246 -0.157 RESID 123 (E): N 119.821 119.821 119.439 0.382 RESID 123 (E): HA 4.049 4.049 4.059 -0.010 RESID 123 (E): C 178.749 178.749 179.216 -0.467 RESID 123 (E): CA 59.318 59.318 58.987 0.331 RESID 123 (E): CB 29.386 29.386 29.471 -0.085 RESID 123 (E): H 8.105 8.105 8.313 -0.208 RESID 124 (M): N 119.288 119.288 119.688 -0.400 RESID 124 (M): C 180.865 180.865 179.020 1.845 RESID 124 (M): CA 60.684 60.684 59.884 0.800 RESID 124 (M): CB 33.141 33.141 32.602 0.539 RESID 124 (M): H 7.726 7.726 8.152 -0.426 RESID 125 (I): HA 3.729 3.729 3.958 -0.229 RESID 125 (I): C 177.341 177.341 178.350 -1.009 RESID 125 (I): CA 63.801 63.801 63.969 -0.168 RESID 125 (I): CB 35.565 35.565 36.871 -1.306 RESID 126 (R): N 118.555 118.555 118.449 0.106 RESID 126 (R): C 179.164 179.164 178.063 1.101 RESID 126 (R): CA 59.924 59.924 59.509 0.415 RESID 126 (R): CB 29.865 29.865 30.153 -0.288 RESID 126 (R): H 8.380 8.380 8.177 0.203 RESID 127 (E): HA 3.925 3.925 4.333 -0.408 RESID 127 (E): CA 59.057 59.057 57.669 1.388 RESID 127 (E): CB 30.828 30.828 30.483 0.345 RESID 128 (A): N 116.764 116.764 120.395 -3.631 RESID 128 (A): HA 4.417 4.417 4.117 0.300 RESID 128 (A): C 177.885 177.885 176.659 1.226 RESID 128 (A): CA 51.955 51.955 52.597 -0.642 RESID 128 (A): CB 22.567 22.567 19.539 3.028 RESID 128 (A): H 7.152 7.152 8.004 -0.852 RESID 129 (D): N 117.762 117.762 117.564 0.198 RESID 129 (D): HA 4.477 4.477 5.153 -0.676 RESID 129 (D): C 175.935 175.935 176.268 -0.333 RESID 129 (D): CA 54.515 54.515 52.262 2.253 RESID 129 (D): CB 40.745 40.745 41.730 -0.985 RESID 129 (D): H 8.007 8.007 7.700 0.307 RESID 130 (I): N 128.249 128.249 124.645 3.604 RESID 130 (I): HA 3.864 3.864 3.800 0.064 RESID 130 (I): C 177.764 177.764 177.360 0.404 RESID 130 (I): CA 63.548 63.548 63.928 -0.380 RESID 130 (I): CB 38.648 38.648 38.221 0.427 RESID 130 (I): H 8.412 8.412 8.778 -0.366 RESID 131 (D): N 116.430 116.430 116.505 -0.075 RESID 131 (D): HA 4.534 4.534 4.603 -0.069 RESID 131 (D): C 178.313 178.313 177.039 1.274 RESID 131 (D): CA 53.884 53.884 54.814 -0.930 RESID 131 (D): CB 39.962 39.962 40.878 -0.916 RESID 131 (D): H 8.254 8.254 8.131 0.123 RESID 132 (G): N 108.460 108.460 109.177 -0.717 RESID 132 (G): C 175.211 175.211 174.311 0.900 RESID 132 (G): CA 47.603 47.603 45.777 1.826 RESID 132 (G): H 7.547 7.547 7.803 -0.256 RESID 133 (D): N 120.909 120.909 118.585 2.324 RESID 133 (D): HA 4.463 4.463 4.572 -0.109 RESID 133 (D): C 177.691 177.691 177.391 0.300 RESID 133 (D): CA 53.814 53.814 53.810 0.004 RESID 133 (D): CB 40.298 40.298 42.061 -1.763 RESID 133 (D): H 8.339 8.339 8.500 -0.161 RESID 134 (G): N 112.704 112.704 108.270 4.434 RESID 134 (G): C 172.722 172.722 173.353 -0.631 RESID 134 (G): CA 46.037 46.037 44.949 1.088 RESID 134 (G): H 10.396 10.396 8.727 1.669 RESID 135 (Q): N 114.799 114.799 119.296 -4.497 RESID 135 (Q): HA 4.864 4.864 5.262 -0.398 RESID 135 (Q): C 174.760 174.760 175.051 -0.291 RESID 135 (Q): CA 53.321 53.321 54.441 -1.120 RESID 135 (Q): CB 32.065 32.065 32.652 -0.587 RESID 135 (Q): H 7.975 7.975 8.668 -0.693 RESID 136 (V): N 125.364 125.364 126.146 -0.782 RESID 136 (V): HA 5.208 5.208 4.431 0.777 RESID 136 (V): C 175.831 175.831 175.404 0.427 RESID 136 (V): CA 61.817 61.817 61.404 0.413 RESID 136 (V): CB 33.674 33.674 32.028 1.646 RESID 136 (V): H 9.169 9.169 9.176 -0.007 RESID 137 (N): N 129.155 129.155 127.265 1.890 RESID 137 (N): C 174.737 174.737 175.902 -1.165 RESID 137 (N): CA 51.351 51.351 51.178 0.173 RESID 137 (N): CB 38.323 38.323 40.631 -2.308 RESID 137 (N): H 9.652 9.652 8.258 1.394 RESID 138 (Y): N 118.504 118.504 123.004 -4.500 RESID 138 (Y): HA 3.279 3.279 3.502 -0.223 RESID 138 (Y): C 176.174 176.174 176.620 -0.446 RESID 138 (Y): CA 62.574 62.574 61.332 1.242 RESID 138 (Y): CB 37.730 37.730 38.060 -0.330 RESID 138 (Y): H 8.460 8.460 8.637 -0.177 RESID 139 (E): N 118.644 118.644 119.946 -1.302 RESID 139 (E): HA 3.548 3.548 3.398 0.150 RESID 139 (E): C 180.265 180.265 178.058 2.207 RESID 139 (E): CA 60.486 60.486 59.834 0.652 RESID 139 (E): CB 28.991 28.991 28.861 0.130 RESID 139 (E): H 8.136 8.136 8.780 -0.644 RESID 140 (E): N 120.030 120.030 117.692 2.338 RESID 140 (E): HA 3.888 3.888 3.992 -0.104 RESID 140 (E): C 179.627 179.627 177.626 2.001 RESID 140 (E): CA 58.677 58.677 58.519 0.158 RESID 140 (E): CB 29.727 29.727 29.427 0.300 RESID 140 (E): H 8.798 8.798 8.106 0.692 RESID 141 (F): N 123.154 123.154 121.830 1.324 RESID 141 (F): HA 3.697 3.697 3.925 -0.228 RESID 141 (F): C 176.952 176.952 177.595 -0.643 RESID 141 (F): CA 62.052 62.052 61.175 0.877 RESID 141 (F): CB 40.131 40.131 39.257 0.874 RESID 141 (F): H 8.633 8.633 7.904 0.729 RESID 142 (V): N 120.046 120.046 118.848 1.198 RESID 142 (V): HA 2.956 2.956 3.731 -0.775 RESID 142 (V): C 179.627 179.627 177.077 2.550 RESID 142 (V): CA 67.243 67.243 64.331 2.913 RESID 142 (V): CB 31.140 31.140 31.454 -0.314 RESID 142 (V): H 8.894 8.894 8.299 0.595 RESID 143 (Q): N 118.996 118.996 118.689 0.307 RESID 143 (Q): HA 3.776 3.776 4.094 -0.318 RESID 143 (Q): C 178.443 178.443 177.520 0.923 RESID 143 (Q): CA 59.129 59.129 57.537 1.592 RESID 143 (Q): CB 27.743 27.743 28.392 -0.649 RESID 143 (Q): H 7.627 7.627 7.542 0.085 RESID 144 (M): N 116.361 116.361 118.274 -1.913 RESID 144 (M): HA 4.169 4.169 4.205 -0.036 RESID 144 (M): C 178.418 178.418 176.368 2.050 RESID 144 (M): CA 56.137 56.137 57.623 -1.486 RESID 144 (M): CB 31.095 31.095 32.150 -1.055 RESID 144 (M): H 7.179 7.179 7.249 -0.070 RESID 145 (M): N 115.373 115.373 115.510 -0.137 RESID 145 (M): HA 4.334 4.334 4.352 -0.018 RESID 145 (M): C 177.217 177.217 176.772 0.445 RESID 145 (M): CA 55.296 55.296 56.386 -1.089 RESID 145 (M): CB 34.458 34.458 32.467 1.991 RESID 145 (M): H 7.776 7.776 7.475 0.301 RESID 146 (T): N 107.988 107.988 111.999 -4.011 RESID 146 (T): HA 4.239 4.239 4.322 -0.083 RESID 146 (T): C 175.378 175.378 174.650 0.728 RESID 146 (T): CA 61.625 61.625 61.551 0.074 RESID 146 (T): CB 70.817 70.817 67.389 3.428 RESID 146 (T): H 7.736 7.736 7.250 0.486 RESID 147 (G): N 110.157 110.157 110.867 -0.710 RESID 147 (G): C 174.046 174.046 173.713 0.333 RESID 147 (G): CA 45.544 45.544 44.786 0.758 RESID 147 (G): H 7.793 7.793 7.646 0.147 RESID 150 (T): HA 4.239 4.239 4.396 -0.157 RESID 150 (T): C 174.397 174.397 174.884 -0.487 RESID 150 (T): CA 61.260 61.260 61.345 -0.085 RESID 150 (T): CB 70.358 70.358 69.752 0.606 RESID 151 (A): N 126.304 126.304 124.361 1.943 RESID 151 (A): HA 4.288 4.288 4.570 -0.282 RESID 151 (A): C 177.678 177.678 177.952 -0.274 RESID 151 (A): CA 52.148 52.148 51.844 0.304 RESID 151 (A): CB 19.419 19.419 19.742 -0.323 RESID 151 (A): H 8.618 8.618 7.572 1.046 RESID 152 (A): N 123.861 123.861 120.909 2.952 RESID 152 (A): HA 4.118 4.118 4.364 -0.246 RESID 152 (A): C 178.823 178.823 178.621 0.202 RESID 152 (A): CA 53.494 53.494 51.652 1.842 RESID 152 (A): CB 18.757 18.757 18.092 0.665 RESID 152 (A): H 8.354 8.354 8.774 -0.420 RESID 153 (G): N 109.984 109.984 107.419 2.565 RESID 153 (G): C 174.389 174.389 176.149 -1.760 RESID 153 (G): CA 45.131 45.131 47.243 -2.112 RESID 153 (G): H 9.028 9.028 7.725 1.303 RESID 154 (S): N 113.934 113.934 117.162 -3.228 RESID 154 (S): HA 4.255 4.255 4.118 0.137 RESID 154 (S): C 177.929 177.929 176.769 1.160 RESID 154 (S): CA 59.379 59.379 61.703 -2.324 RESID 154 (S): CB 64.090 64.090 62.556 1.534 RESID 154 (S): H 7.962 7.962 8.024 -0.062 RESID 155 (G): N 115.337 115.337 109.180 6.157 RESID 155 (G): C 175.891 175.891 176.015 -0.124 RESID 155 (G): CA 47.646 47.646 46.912 0.734 RESID 155 (G): H 9.451 9.451 7.894 1.557 RESID 156 (W): N 119.600 119.600 121.865 -2.265 RESID 156 (W): HA 4.271 4.271 4.374 -0.103 RESID 156 (W): C 178.947 178.947 178.679 0.268 RESID 156 (W): CA 60.164 60.164 60.273 -0.109 RESID 156 (W): CB 29.603 29.603 29.303 0.300 RESID 156 (W): H 8.542 8.542 7.484 1.058 RESID 157 (R): N 118.583 118.583 120.924 -2.341 RESID 157 (R): HA 3.982 3.982 4.005 -0.023 RESID 157 (R): C 177.894 177.894 178.213 -0.319 RESID 157 (R): CA 59.338 59.338 60.074 -0.736 RESID 157 (R): CB 30.057 30.057 30.354 -0.297 RESID 157 (R): H 7.747 7.747 8.550 -0.803 RESID 158 (K): N 117.033 117.033 119.247 -2.214 RESID 158 (K): HA 3.943 3.943 4.069 -0.126 RESID 158 (K): C 176.973 176.973 178.973 -2.000 RESID 158 (K): CA 60.374 60.374 59.589 0.785 RESID 158 (K): CB 32.291 32.291 32.073 0.218 RESID 158 (K): H 7.529 7.529 8.101 -0.572 RESID 159 (I): N 116.553 116.553 121.628 -5.075 RESID 159 (I): HA 3.544 3.544 3.800 -0.256 RESID 159 (I): C 176.894 176.894 176.985 -0.091 RESID 159 (I): CA 65.516 65.516 64.842 0.674 RESID 159 (I): CB 37.804 37.804 38.119 -0.315 RESID 159 (I): H 7.348 7.348 8.193 -0.845 RESID 160 (K): N 119.278 119.278 120.246 -0.968 RESID 160 (K): HA 4.039 4.039 4.465 -0.426 RESID 160 (K): C 178.566 178.566 179.255 -0.689 RESID 160 (K): CA 60.374 60.374 59.667 0.707 RESID 160 (K): CB 32.818 32.818 32.257 0.561 RESID 160 (K): H 8.225 8.225 8.099 0.126 RESID 161 (L): N 117.056 117.056 120.701 -3.645 RESID 161 (L): HA 4.060 4.060 4.226 -0.166 RESID 161 (L): C 178.977 178.977 179.306 -0.329 RESID 161 (L): CA 58.024 58.024 57.522 0.502 RESID 161 (L): CB 41.982 41.982 41.818 0.164 RESID 161 (L): H 8.057 8.057 8.310 -0.253 RESID 162 (A): N 121.814 121.814 122.677 -0.863 RESID 162 (A): HA 4.092 4.092 4.269 -0.177 RESID 162 (A): C 178.374 178.374 179.498 -1.124 RESID 162 (A): CA 55.790 55.790 55.154 0.637 RESID 162 (A): CB 18.325 18.325 18.488 -0.163 RESID 162 (A): H 8.170 8.170 8.189 -0.019 RESID 163 (V): N 115.449 115.449 119.460 -4.011 RESID 163 (V): HA 3.618 3.618 3.669 -0.051 RESID 163 (V): C 178.362 178.362 177.351 1.011 RESID 163 (V): CA 66.272 66.272 66.082 0.190 RESID 163 (V): CB 32.037 32.037 31.938 0.099 RESID 163 (V): H 8.499 8.499 8.203 0.296 RESID 164 (R): N 115.775 115.775 118.684 -2.909 RESID 164 (R): HA 4.197 4.197 4.500 -0.303 RESID 164 (R): C 178.938 178.938 178.449 0.489 RESID 164 (R): CA 57.683 57.683 58.844 -1.161 RESID 164 (R): CB 29.834 29.834 29.719 0.115 RESID 164 (R): H 8.165 8.165 8.273 -0.108 RESID 165 (G): N 105.570 105.570 107.690 -2.120 RESID 165 (G): C 173.134 173.134 175.236 -2.102 RESID 165 (G): CA 46.742 46.742 46.265 0.477 RESID 165 (G): H 8.455 8.455 8.021 0.434 RESID 166 (A): N 120.648 120.648 123.508 -2.860 RESID 166 (A): HA 4.342 4.342 4.597 -0.255 RESID 166 (A): C 176.155 176.155 177.830 -1.675 RESID 166 (A): CA 51.773 51.773 54.090 -2.317 RESID 166 (A): CB 19.478 19.478 19.646 -0.168 RESID 166 (A): H 7.826 7.826 8.197 -0.371 RESID 167 (Q): N 117.315 117.315 118.101 -0.786 RESID 167 (Q): HA 4.277 4.277 4.556 -0.279 RESID 167 (Q): C 175.571 175.571 173.930 1.641 RESID 167 (Q): CA 55.927 55.927 54.880 1.047 RESID 167 (Q): CB 30.185 30.185 30.050 0.135 RESID 167 (Q): H 7.498 7.498 7.687 -0.189 RESID 168 (A): N 126.706 126.706 126.405 0.301 RESID 168 (A): HA 4.279 4.279 4.600 -0.321 RESID 168 (A): C 177.227 177.227 176.302 0.925 RESID 168 (A): CA 52.066 52.066 50.068 1.998 RESID 168 (A): CB 19.706 19.706 21.354 -1.648 RESID 168 (A): H 8.534 8.534 8.281 0.253 N HA C CA CB H RESID 10 (A): -1.687 0.099 1.484 0.382 0.209 -0.298 RESID 11 (E): 0.671 0.177 0.488 0.484 0.297 0.070 RESID 12 (F): 1.721 0.391 0.570 0.821 0.067 1.530 RESID 13 (K): 3.320 -0.060 0.263 0.303 -0.408 0.734 RESID 14 (E): 1.450 -0.139 1.037 0.459 0.135 -0.436 RESID 15 (A): -0.221 -0.103 -1.388 -0.071 -0.220 0.058 RESID 16 (F): 1.110 -0.504 0.436 1.983 -0.803 0.363 RESID 17 (S): -3.914 0.008 -1.425 -0.516 -0.163 -0.557 RESID 18 (L): 3.145 -0.215 -0.431 0.224 -0.163 -0.511 RESID 19 (F): -3.733 ----- 1.138 -1.082 0.821 0.014 RESID 22 (D): ----- -0.114 ----- -1.381 -1.026 ----- RESID 23 (G): -0.806 ----- 0.296 1.257 ----- -0.377 RESID 24 (D): 0.960 -0.041 -0.417 0.163 -0.926 0.436 RESID 25 (G): 4.815 ----- 0.408 0.389 ----- 1.785 RESID 26 (T): 2.181 0.261 0.080 -0.240 0.179 -0.065 RESID 27 (I): 6.830 0.482 0.864 0.312 -1.530 1.516 RESID 28 (T): -3.091 0.029 0.548 -0.461 1.753 -0.026 RESID 29 (T): -5.173 0.207 0.997 -0.521 -0.813 0.208 RESID 30 (K): -0.281 0.168 1.143 -0.552 0.148 -0.461 RESID 31 (E): 1.980 0.026 0.498 -0.152 0.247 0.240 RESID 32 (L): 2.265 -0.188 -0.438 -0.284 1.945 0.877 RESID 33 (G): -2.251 ----- -0.865 0.521 ----- -0.111 RESID 34 (T): -1.289 -0.121 0.205 0.907 0.408 0.135 RESID 35 (V): -0.397 -0.040 1.307 0.208 -0.096 -0.731 RESID 36 (M): 2.690 ----- 0.203 2.010 0.062 0.189 RESID 37 (R): ----- ----- ----- 0.518 0.073 ----- RESID 38 (S): ----- -0.250 -0.856 3.243 -0.000 ----- RESID 39 (L): -2.290 0.107 0.045 0.712 0.005 0.065 RESID 40 (G): -0.756 ----- 0.325 0.993 ----- 0.115 RESID 41 (Q): -0.522 ----- 0.295 ----- -0.454 0.358 RESID 43 (P): ----- 0.257 1.881 -0.245 -1.591 ----- RESID 44 (T): -1.190 0.177 -0.822 1.270 0.160 0.460 RESID 45 (E): -0.584 -0.135 1.148 0.877 -0.692 -0.165 RESID 46 (A): -2.510 -0.074 0.798 -0.876 0.338 0.552 RESID 47 (E): -2.009 -0.017 1.136 -0.516 0.820 -1.150 RESID 48 (L): 0.705 0.126 -0.431 -0.176 1.394 0.888 RESID 49 (Q): -0.466 -0.135 0.375 0.072 0.180 0.011 RESID 50 (D): 0.131 0.025 0.215 0.318 -0.416 -0.212 RESID 51 (M): -0.019 -0.093 0.392 0.843 0.864 -0.110 RESID 52 (I): -0.267 -0.119 -0.840 0.288 0.677 -0.530 RESID 53 (N): 0.149 -0.051 -0.222 0.202 -0.464 0.266 RESID 54 (E): -2.378 -0.261 0.536 1.193 0.190 -0.524 RESID 55 (V): -3.960 0.190 1.351 -0.032 0.750 -0.294 RESID 56 (D): 1.889 -0.581 0.433 0.686 -2.478 0.188 RESID 57 (A): -24.738 -0.176 0.578 1.251 -0.168 -0.061 RESID 58 (D): -6.347 0.029 0.626 -1.989 -1.579 0.094 RESID 59 (G): 0.974 ----- 0.764 2.152 ----- -1.005 RESID 60 (N): ----- -0.215 ----- ----- ----- ----- RESID 61 (G): 3.459 ----- -0.055 -0.622 ----- 2.171 RESID 62 (T): -1.168 -0.004 -0.400 -0.320 -0.244 -0.039 RESID 63 (I): -1.186 0.455 0.144 -0.112 -0.047 0.441 RESID 64 (D): 0.145 0.671 -1.350 -1.676 -0.350 -0.227 RESID 65 (F): -1.284 -0.417 -2.271 0.792 -1.209 0.354 RESID 66 (P): ----- -0.196 1.416 1.479 -0.532 ----- RESID 67 (E): -1.439 ----- 0.006 -0.665 0.596 -0.095 RESID 68 (F): 3.923 -0.165 -0.281 0.249 1.166 1.402 RESID 69 (L): -0.821 -0.371 0.700 -0.958 -0.657 0.723 RESID 70 (T): 0.764 0.571 -0.597 -0.250 -0.034 -0.891 RESID 71 (M): 0.462 -0.163 0.721 0.358 1.556 -0.017 RESID 72 (M): -0.528 0.026 -0.381 -2.816 -1.154 0.464 RESID 73 (A): 1.098 0.029 0.621 0.003 0.182 -0.129 RESID 74 (R): -3.669 -0.043 0.155 0.581 0.447 -0.817 RESID 75 (K): -0.831 -0.068 0.921 -0.336 -0.155 -0.439 RESID 76 (M): -2.285 ----- ----- ----- ----- 0.019 RESID 78 (D): ----- 0.125 -0.732 -0.540 -0.509 ----- RESID 79 (T): -1.223 0.007 -0.329 -1.402 0.521 -0.328 RESID 80 (D): 5.758 -0.234 0.963 0.755 -2.527 0.253 RESID 81 (S): 3.568 -0.579 -0.255 -0.272 0.274 -0.106 RESID 82 (E): 0.373 0.022 0.027 0.071 0.754 -0.109 RESID 83 (E): 1.075 -0.028 -0.326 0.286 0.836 -0.677 RESID 84 (E): -2.077 -0.205 0.409 0.907 0.124 0.049 RESID 85 (I): 0.404 -0.004 -0.628 -0.300 -0.329 -0.430 RESID 86 (R): 3.263 0.507 0.380 0.789 0.390 0.316 RESID 87 (E): -0.696 0.231 -0.134 -0.165 -0.215 0.131 RESID 88 (A): -1.722 0.348 -0.014 0.022 -0.396 -0.162 RESID 89 (F): -1.304 ----- -1.160 2.189 0.136 0.883 RESID 90 (R): -2.771 0.120 0.989 0.171 -0.554 0.072 RESID 91 (V): 1.920 -0.202 0.970 0.289 -0.180 -0.019 RESID 92 (F): 1.374 0.071 1.164 -0.269 -0.022 0.472 RESID 93 (D): -0.340 -0.331 0.335 -1.519 -1.762 0.652 RESID 94 (K): 0.091 ----- 0.398 0.398 -1.734 -0.715 RESID 95 (D): -1.694 ----- 0.651 -1.266 -0.912 0.281 RESID 96 (G): 2.194 ----- -0.313 1.320 ----- -0.222 RESID 97 (N): 1.627 0.119 -0.572 -0.811 -1.208 -0.583 RESID 98 (G): 5.052 ----- -0.277 0.053 ----- 2.248 RESID 99 (Y): -2.525 -0.188 0.233 -1.251 1.041 -0.518 RESID 100 (I): 2.886 0.002 -0.650 0.437 -1.595 0.940 RESID 101 (S): 1.602 -0.861 -0.022 -1.250 1.087 0.626 RESID 102 (A): -2.391 -0.179 0.730 0.578 -0.341 0.118 RESID 103 (A): -2.355 0.052 1.603 0.126 0.039 0.015 RESID 104 (E): 0.004 -0.072 0.572 -0.480 -0.155 -0.062 RESID 105 (L): 2.155 0.061 -0.017 -0.541 0.109 0.530 RESID 106 (R): 0.924 -0.206 0.272 1.016 1.050 0.237 RESID 107 (H): 0.109 -0.156 -0.247 1.407 0.925 -0.511 RESID 108 (V): -1.865 -0.045 -0.018 -0.389 -0.320 -0.400 RESID 109 (M): -3.284 ----- 1.409 -1.740 -3.634 -0.267 RESID 110 (T): 0.648 0.091 2.499 0.438 -0.164 0.438 RESID 111 (N): 3.791 0.003 0.245 0.115 -1.257 0.041 RESID 112 (L): 2.799 0.114 -0.577 -0.394 -0.096 0.239 RESID 113 (G): 1.751 ----- 0.543 0.843 ----- 0.262 RESID 114 (E): -0.391 -0.099 -0.802 0.170 0.606 0.242 RESID 115 (K): -3.372 0.067 -0.593 -1.069 -0.142 0.013 RESID 116 (L): 2.488 -0.111 2.375 1.125 0.462 -0.093 RESID 117 (T): 0.224 0.154 0.600 0.470 1.127 1.565 RESID 118 (D): -1.468 -0.122 ----- ----- ----- 0.170 RESID 119 (E): 2.738 ----- 0.524 -1.332 -0.282 0.207 RESID 120 (E): 0.166 -0.021 1.614 -0.115 1.562 0.186 RESID 121 (V): 2.197 -0.028 -0.571 0.150 -0.141 0.647 RESID 122 (D): 0.470 0.040 0.264 0.275 0.155 -0.157 RESID 123 (E): 0.382 -0.010 -0.467 0.331 -0.085 -0.208 RESID 124 (M): -0.400 ----- 1.845 0.800 0.539 -0.426 RESID 125 (I): ----- -0.229 -1.009 -0.168 -1.306 ----- RESID 126 (R): 0.106 ----- 1.101 0.415 -0.288 0.203 RESID 127 (E): ----- -0.408 ----- 1.388 0.345 ----- RESID 128 (A): -3.631 0.300 1.226 -0.642 3.028 -0.852 RESID 129 (D): 0.198 -0.676 -0.333 2.253 -0.985 0.307 RESID 130 (I): 3.604 0.064 0.404 -0.380 0.427 -0.366 RESID 131 (D): -0.075 -0.069 1.274 -0.930 -0.916 0.123 RESID 132 (G): -0.717 ----- 0.900 1.826 ----- -0.256 RESID 133 (D): 2.324 -0.109 0.300 0.004 -1.763 -0.161 RESID 134 (G): 4.434 ----- -0.631 1.088 ----- 1.669 RESID 135 (Q): -4.497 -0.398 -0.291 -1.120 -0.587 -0.693 RESID 136 (V): -0.782 0.777 0.427 0.413 1.646 -0.007 RESID 137 (N): 1.890 ----- -1.165 0.173 -2.308 1.394 RESID 138 (Y): -4.500 -0.223 -0.446 1.242 -0.330 -0.177 RESID 139 (E): -1.302 0.150 2.207 0.652 0.130 -0.644 RESID 140 (E): 2.338 -0.104 2.001 0.158 0.300 0.692 RESID 141 (F): 1.324 -0.228 -0.643 0.877 0.874 0.729 RESID 142 (V): 1.198 -0.775 2.550 2.913 -0.314 0.595 RESID 143 (Q): 0.307 -0.318 0.923 1.592 -0.649 0.085 RESID 144 (M): -1.913 -0.036 2.050 -1.486 -1.055 -0.070 RESID 145 (M): -0.137 -0.018 0.445 -1.089 1.991 0.301 RESID 146 (T): -4.011 -0.083 0.728 0.074 3.428 0.486 RESID 147 (G): -0.710 ----- 0.333 0.758 ----- 0.147 RESID 150 (T): ----- -0.157 -0.487 -0.085 0.606 ----- RESID 151 (A): 1.943 -0.282 -0.274 0.304 -0.323 1.046 RESID 152 (A): 2.952 -0.246 0.202 1.842 0.665 -0.420 RESID 153 (G): 2.565 ----- -1.760 -2.112 ----- 1.303 RESID 154 (S): -3.228 0.137 1.160 -2.324 1.534 -0.062 RESID 155 (G): 6.157 ----- -0.124 0.734 ----- 1.557 RESID 156 (W): -2.265 -0.103 0.268 -0.109 0.300 1.058 RESID 157 (R): -2.341 -0.023 -0.319 -0.736 -0.297 -0.803 RESID 158 (K): -2.214 -0.126 -2.000 0.785 0.218 -0.572 RESID 159 (I): -5.075 -0.256 -0.091 0.674 -0.315 -0.845 RESID 160 (K): -0.968 -0.426 -0.689 0.707 0.561 0.126 RESID 161 (L): -3.645 -0.166 -0.329 0.502 0.164 -0.253 RESID 162 (A): -0.863 -0.177 -1.124 0.637 -0.163 -0.019 RESID 163 (V): -4.011 -0.051 1.011 0.190 0.099 0.296 RESID 164 (R): -2.909 -0.303 0.489 -1.161 0.115 -0.108 RESID 165 (G): -2.120 ----- -2.102 0.477 ----- 0.434 RESID 166 (A): -2.860 -0.255 -1.675 -2.317 -0.168 -0.371 RESID 167 (Q): -0.786 -0.279 1.641 1.047 0.135 -0.189 RESID 168 (A): 0.301 -0.321 0.925 1.998 -1.648 0.253 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 144 Average Difference: 0.308 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 137 Average Difference: 0.018 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 148 Average Difference: -0.233 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 150 Average Difference: -0.174 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 136 Average Difference: 0.043 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 144 Average Difference: -0.121 +/- 0.625 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.299 -4.566 RESID 9 (I): HA 3.757 3.757 4.037 -0.280 RESID 9 (I): C 177.828 177.828 177.221 0.607 RESID 9 (I): CA 65.604 65.604 62.502 3.102 RESID 9 (I): CB 37.598 37.598 37.434 0.164 RESID 9 (I): H 7.366 7.366 8.193 -0.827 RESID 10 (A): N 121.080 121.080 123.105 -2.025 RESID 10 (A): HA 4.075 4.075 3.993 0.082 RESID 10 (A): C 180.921 180.921 179.291 1.630 RESID 10 (A): CA 55.603 55.603 55.352 0.251 RESID 10 (A): CB 17.984 17.984 17.837 0.147 RESID 10 (A): H 8.039 8.039 8.313 -0.274 RESID 11 (E): N 119.580 119.580 118.856 0.724 RESID 11 (E): HA 4.089 4.089 3.905 0.184 RESID 11 (E): C 179.561 179.561 179.234 0.327 RESID 11 (E): CA 59.885 59.885 59.001 0.884 RESID 11 (E): CB 29.463 29.463 29.138 0.325 RESID 11 (E): H 7.741 7.741 7.963 -0.222 RESID 12 (F): N 118.509 118.509 117.990 0.519 RESID 12 (F): HA 4.826 4.826 4.362 0.464 RESID 12 (F): C 179.000 179.000 178.279 0.721 RESID 12 (F): CA 60.164 60.164 60.336 -0.172 RESID 12 (F): CB 38.110 38.110 37.859 0.251 RESID 12 (F): H 8.470 8.470 7.224 1.246 RESID 13 (K): N 123.523 123.523 119.010 4.513 RESID 13 (K): HA 4.026 4.026 4.095 -0.069 RESID 13 (K): C 179.260 179.260 179.392 -0.132 RESID 13 (K): CA 60.164 60.164 59.241 0.923 RESID 13 (K): CB 31.833 31.833 31.683 0.150 RESID 13 (K): H 9.171 9.171 8.315 0.856 RESID 14 (E): N 120.415 120.415 119.252 1.163 RESID 14 (E): HA 4.095 4.095 4.114 -0.019 RESID 14 (E): C 179.851 179.851 178.877 0.974 RESID 14 (E): CA 59.586 59.586 59.187 0.399 RESID 14 (E): CB 29.561 29.561 29.229 0.332 RESID 14 (E): H 7.822 7.822 8.230 -0.408 RESID 15 (A): N 122.143 122.143 122.475 -0.332 RESID 15 (A): HA 4.130 4.130 4.133 -0.003 RESID 15 (A): C 178.222 178.222 179.850 -1.628 RESID 15 (A): CA 55.190 55.190 55.307 -0.117 RESID 15 (A): CB 18.502 18.502 18.717 -0.215 RESID 15 (A): H 8.244 8.244 8.182 0.062 RESID 16 (F): N 119.809 119.809 118.653 1.156 RESID 16 (F): HA 4.012 4.012 4.114 -0.102 RESID 16 (F): C 177.444 177.444 177.318 0.126 RESID 16 (F): CA 62.064 62.064 60.043 2.021 RESID 16 (F): CB 39.432 39.432 39.135 0.297 RESID 16 (F): H 8.891 8.891 8.460 0.431 RESID 17 (S): N 112.631 112.631 115.629 -2.998 RESID 17 (S): HA 4.034 4.034 4.058 -0.024 RESID 17 (S): C 174.675 174.675 176.271 -1.596 RESID 17 (S): CA 61.507 61.507 61.994 -0.487 RESID 17 (S): CB 63.414 63.414 63.477 -0.063 RESID 17 (S): H 7.910 7.910 8.440 -0.530 RESID 18 (L): N 120.614 120.614 117.989 2.625 RESID 18 (L): HA 4.012 4.012 4.229 -0.217 RESID 18 (L): C 177.366 177.366 177.528 -0.162 RESID 18 (L): CA 57.386 57.386 57.310 0.076 RESID 18 (L): CB 41.595 41.595 41.933 -0.338 RESID 18 (L): H 7.423 7.423 7.811 -0.388 RESID 19 (F): N 114.602 114.602 117.334 -2.732 RESID 19 (F): C 176.961 176.961 175.864 1.097 RESID 19 (F): CA 59.484 59.484 60.056 -0.572 RESID 19 (F): CB 40.769 40.769 39.394 1.375 RESID 19 (F): H 7.254 7.254 7.073 0.181 RESID 22 (D): HA 4.575 4.575 4.565 0.010 RESID 22 (D): CA 52.648 52.648 54.478 -1.830 RESID 22 (D): CB 40.010 40.010 40.616 -0.606 RESID 23 (G): N 108.244 108.244 107.890 0.354 RESID 23 (G): C 175.188 175.188 174.947 0.241 RESID 23 (G): CA 47.403 47.403 46.113 1.290 RESID 23 (G): H 7.555 7.555 8.368 -0.813 RESID 24 (D): N 120.667 120.667 119.997 0.670 RESID 24 (D): HA 4.469 4.469 4.594 -0.125 RESID 24 (D): C 177.457 177.457 177.852 -0.395 RESID 24 (D): CA 53.792 53.792 53.509 0.283 RESID 24 (D): CB 40.516 40.516 41.581 -1.065 RESID 24 (D): H 8.397 8.397 8.554 -0.157 RESID 25 (G): N 112.989 112.989 108.510 4.479 RESID 25 (G): C 173.639 173.639 173.345 0.294 RESID 25 (G): CA 45.501 45.501 45.227 0.274 RESID 25 (G): H 10.592 10.592 8.168 2.424 RESID 26 (T): N 112.948 112.948 113.005 -0.057 RESID 26 (T): HA 5.282 5.282 4.995 0.287 RESID 26 (T): C 172.853 172.853 172.605 0.248 RESID 26 (T): CA 59.817 59.817 61.303 -1.486 RESID 26 (T): CB 72.465 72.465 71.316 1.149 RESID 26 (T): H 8.121 8.121 8.053 0.068 RESID 27 (I): N 127.195 127.195 125.044 2.151 RESID 27 (I): HA 4.913 4.913 4.631 0.282 RESID 27 (I): C 176.091 176.091 175.349 0.742 RESID 27 (I): CA 60.765 60.765 60.001 0.764 RESID 27 (I): CB 39.705 39.705 41.299 -1.594 RESID 27 (I): H 9.867 9.867 8.477 1.390 RESID 28 (T): N 116.655 116.655 122.226 -5.571 RESID 28 (T): HA 4.790 4.790 4.742 0.048 RESID 28 (T): C 176.696 176.696 176.389 0.307 RESID 28 (T): CA 59.590 59.590 61.760 -2.170 RESID 28 (T): CB 72.457 72.457 70.411 2.046 RESID 28 (T): H 8.457 8.457 8.197 0.260 RESID 29 (T): N 111.878 111.878 117.779 -5.901 RESID 29 (T): HA 4.188 4.188 3.851 0.337 RESID 29 (T): C 177.399 177.399 176.081 1.318 RESID 29 (T): CA 66.386 66.386 67.525 -1.139 RESID 29 (T): CB 67.726 67.726 68.442 -0.716 RESID 29 (T): H 9.211 9.211 9.016 0.195 RESID 30 (K): N 121.140 121.140 121.907 -0.767 RESID 30 (K): HA 4.077 4.077 3.902 0.175 RESID 30 (K): C 179.793 179.793 179.120 0.673 RESID 30 (K): CA 59.292 59.292 59.971 -0.679 RESID 30 (K): CB 32.447 32.447 31.679 0.768 RESID 30 (K): H 7.580 7.580 8.448 -0.868 RESID 31 (E): N 121.865 121.865 119.876 1.989 RESID 31 (E): HA 3.994 3.994 3.947 0.047 RESID 31 (E): C 179.355 179.355 178.847 0.508 RESID 31 (E): CA 59.633 59.633 59.889 -0.256 RESID 31 (E): CB 29.852 29.852 29.341 0.511 RESID 31 (E): H 7.708 7.708 7.677 0.031 RESID 32 (L): N 120.597 120.597 120.460 0.137 RESID 32 (L): HA 4.116 4.116 4.127 -0.011 RESID 32 (L): C 178.885 178.885 178.782 0.103 RESID 32 (L): CA 58.361 58.361 58.354 0.007 RESID 32 (L): CB 43.036 43.036 41.819 1.217 RESID 32 (L): H 8.688 8.688 8.013 0.675 RESID 33 (G): N 104.837 104.837 106.287 -1.450 RESID 33 (G): C 175.123 175.123 175.894 -0.771 RESID 33 (G): CA 48.247 48.247 47.636 0.611 RESID 33 (G): H 8.694 8.694 8.657 0.037 RESID 34 (T): N 117.631 117.631 119.371 -1.740 RESID 34 (T): HA 3.899 3.899 3.865 0.034 RESID 34 (T): C 176.951 176.951 176.735 0.216 RESID 34 (T): CA 67.234 67.234 67.073 0.161 RESID 34 (T): CB 68.863 68.863 68.745 0.118 RESID 34 (T): H 7.960 7.960 7.963 -0.003 RESID 35 (V): N 121.659 121.659 122.596 -0.937 RESID 35 (V): HA 3.517 3.517 3.533 -0.016 RESID 35 (V): C 178.265 178.265 178.379 -0.114 RESID 35 (V): CA 66.675 66.675 67.109 -0.434 RESID 35 (V): CB 31.293 31.293 31.770 -0.477 RESID 35 (V): H 7.358 7.358 8.285 -0.927 RESID 36 (M): N 117.456 117.456 116.884 0.572 RESID 36 (M): C 179.088 179.088 177.413 1.675 RESID 36 (M): CA 60.477 60.477 58.603 1.874 RESID 36 (M): CB 32.443 32.443 32.540 -0.097 RESID 36 (M): H 8.194 8.194 8.456 -0.262 RESID 37 (R): CA 59.147 59.147 58.493 0.653 RESID 37 (R): CB 30.350 30.350 30.352 -0.002 RESID 38 (S): HA 4.085 4.085 4.329 -0.244 RESID 38 (S): C 173.788 173.788 175.007 -1.219 RESID 38 (S): CA 61.617 61.617 61.106 0.511 RESID 38 (S): CB 62.943 62.943 63.017 -0.074 RESID 39 (L): N 119.003 119.003 120.242 -1.239 RESID 39 (L): HA 4.494 4.494 4.619 -0.125 RESID 39 (L): C 176.470 176.470 177.371 -0.901 RESID 39 (L): CA 53.679 53.679 53.129 0.550 RESID 39 (L): CB 41.514 41.514 40.141 1.373 RESID 39 (L): H 7.230 7.230 7.377 -0.147 RESID 40 (G): N 105.026 105.026 107.842 -2.816 RESID 40 (G): C 174.322 174.322 174.423 -0.101 RESID 40 (G): CA 46.215 46.215 45.169 1.046 RESID 40 (G): H 7.698 7.698 7.948 -0.250 RESID 41 (Q): N 117.929 117.929 119.720 -1.791 RESID 41 (Q): C 174.557 174.557 175.151 -0.594 RESID 41 (Q): CB 30.844 30.844 29.619 1.225 RESID 41 (Q): H 7.866 7.866 7.788 0.078 RESID 43 (P): HA 4.736 4.736 4.575 0.161 RESID 43 (P): C 177.805 177.805 176.500 1.305 RESID 43 (P): CA 62.505 62.505 63.010 -0.505 RESID 43 (P): CB 32.162 32.162 32.465 -0.303 RESID 44 (T): N 113.167 113.167 112.160 1.007 RESID 44 (T): HA 4.684 4.684 4.539 0.145 RESID 44 (T): C 175.139 175.139 175.638 -0.499 RESID 44 (T): CA 60.556 60.556 59.178 1.378 RESID 44 (T): CB 71.064 71.064 71.545 -0.481 RESID 44 (T): H 8.798 8.798 7.892 0.906 RESID 45 (E): N 120.673 120.673 120.794 -0.121 RESID 45 (E): HA 3.991 3.991 3.832 0.159 RESID 45 (E): C 178.940 178.940 178.591 0.349 RESID 45 (E): CA 59.901 59.901 60.024 -0.123 RESID 45 (E): CB 29.029 29.029 28.613 0.416 RESID 45 (E): H 8.812 8.812 8.837 -0.025 RESID 46 (A): N 120.576 120.576 121.112 -0.536 RESID 46 (A): HA 3.967 3.967 4.080 -0.113 RESID 46 (A): C 180.290 180.290 180.132 0.158 RESID 46 (A): CA 54.919 54.919 54.895 0.024 RESID 46 (A): CB 18.161 18.161 18.114 0.047 RESID 46 (A): H 8.276 8.276 8.364 -0.088 RESID 47 (E): N 116.104 116.104 119.184 -3.080 RESID 47 (E): HA 4.000 4.000 4.004 -0.004 RESID 47 (E): C 180.224 180.224 178.890 1.334 RESID 47 (E): CA 58.931 58.931 59.649 -0.718 RESID 47 (E): CB 29.989 29.989 29.297 0.692 RESID 47 (E): H 7.425 7.425 7.594 -0.169 RESID 48 (L): N 120.425 120.425 119.730 0.695 RESID 48 (L): HA 4.050 4.050 3.888 0.162 RESID 48 (L): C 178.551 178.551 179.375 -0.824 RESID 48 (L): CA 57.839 57.839 58.175 -0.335 RESID 48 (L): CB 42.569 42.569 41.404 1.165 RESID 48 (L): H 8.121 8.121 8.057 0.064 RESID 49 (Q): N 118.372 118.372 118.090 0.282 RESID 49 (Q): HA 3.762 3.762 3.929 -0.167 RESID 49 (Q): C 178.567 178.567 178.400 0.167 RESID 49 (Q): CA 58.863 58.863 58.812 0.051 RESID 49 (Q): CB 28.242 28.242 28.084 0.158 RESID 49 (Q): H 8.302 8.302 8.223 0.079 RESID 50 (D): N 119.992 119.992 120.518 -0.526 RESID 50 (D): HA 4.360 4.360 4.341 0.019 RESID 50 (D): C 178.600 178.600 178.419 0.181 RESID 50 (D): CA 57.703 57.703 57.161 0.542 RESID 50 (D): CB 40.467 40.467 40.936 -0.469 RESID 50 (D): H 8.150 8.150 8.112 0.038 RESID 51 (M): N 119.238 119.238 119.322 -0.084 RESID 51 (M): HA 3.981 3.981 3.994 -0.013 RESID 51 (M): C 179.006 179.006 178.635 0.371 RESID 51 (M): CA 59.443 59.443 59.362 0.081 RESID 51 (M): CB 33.380 33.380 32.796 0.584 RESID 51 (M): H 7.844 7.844 7.996 -0.152 RESID 52 (I): N 118.161 118.161 117.916 0.245 RESID 52 (I): HA 3.478 3.478 3.584 -0.106 RESID 52 (I): C 177.847 177.847 178.603 -0.756 RESID 52 (I): CA 64.995 64.995 64.735 0.260 RESID 52 (I): CB 37.123 37.123 36.429 0.694 RESID 52 (I): H 7.686 7.686 8.236 -0.550 RESID 53 (N): N 117.884 117.884 117.715 0.169 RESID 53 (N): HA 4.365 4.365 4.433 -0.068 RESID 53 (N): C 177.515 177.515 177.624 -0.109 RESID 53 (N): CA 56.207 56.207 56.016 0.191 RESID 53 (N): CB 38.078 38.078 38.401 -0.323 RESID 53 (N): H 8.713 8.713 8.260 0.453 RESID 54 (E): N 116.178 116.178 118.006 -1.828 RESID 54 (E): HA 3.989 3.989 4.238 -0.249 RESID 54 (E): C 177.557 177.557 177.225 0.332 RESID 54 (E): CA 58.990 58.990 57.906 1.085 RESID 54 (E): CB 30.463 30.463 30.567 -0.104 RESID 54 (E): H 7.530 7.530 7.984 -0.454 RESID 55 (V): N 107.164 107.164 110.792 -3.628 RESID 55 (V): HA 4.522 4.522 4.368 0.154 RESID 55 (V): C 175.602 175.602 174.161 1.441 RESID 55 (V): CA 60.352 60.352 60.625 -0.273 RESID 55 (V): CB 32.603 32.603 32.302 0.301 RESID 55 (V): H 7.175 7.175 7.486 -0.311 RESID 56 (D): N 122.126 122.126 120.228 1.898 RESID 56 (D): HA 4.599 4.599 5.325 -0.726 RESID 56 (D): C 176.182 176.182 175.672 0.510 RESID 56 (D): CA 53.806 53.806 53.127 0.679 RESID 56 (D): CB 40.270 40.270 42.726 -2.456 RESID 56 (D): H 7.569 7.569 7.413 0.156 RESID 57 (A): N 103.782 103.782 128.943 -25.161 RESID 57 (A): HA 4.180 4.180 4.342 -0.162 RESID 57 (A): C 178.584 178.584 178.047 0.537 RESID 57 (A): CA 54.344 54.344 53.134 1.210 RESID 57 (A): CB 19.524 19.524 19.661 -0.137 RESID 57 (A): H 8.515 8.515 8.404 0.111 RESID 58 (D): N 113.602 113.602 120.011 -6.409 RESID 58 (D): HA 4.586 4.586 4.543 0.043 RESID 58 (D): C 177.756 177.756 177.495 0.261 RESID 58 (D): CA 52.762 52.762 54.784 -2.022 RESID 58 (D): CB 39.678 39.678 41.152 -1.474 RESID 58 (D): H 8.130 8.130 8.118 0.012 RESID 59 (G): N 109.195 109.195 107.138 2.057 RESID 59 (G): C 175.139 175.139 174.882 0.257 RESID 59 (G): CA 47.264 47.264 45.152 2.112 RESID 59 (G): H 7.694 7.694 8.806 -1.112 RESID 60 (N): HA 4.605 4.605 4.728 -0.123 RESID 61 (G): N 113.316 113.316 108.612 4.704 RESID 61 (G): C 173.234 173.234 173.258 -0.024 RESID 61 (G): CA 45.698 45.698 46.136 -0.438 RESID 61 (G): H 10.633 10.633 8.654 1.979 RESID 62 (T): N 108.892 108.892 108.895 -0.003 RESID 62 (T): HA 4.736 4.736 4.838 -0.102 RESID 62 (T): C 173.091 173.091 173.385 -0.294 RESID 62 (T): CA 59.617 59.617 59.030 0.587 RESID 62 (T): CB 72.004 72.004 72.553 -0.549 RESID 62 (T): H 7.673 7.673 7.849 -0.176 RESID 63 (I): N 123.324 123.324 122.931 0.393 RESID 63 (I): HA 5.129 5.129 4.759 0.370 RESID 63 (I): C 175.652 175.652 175.188 0.464 RESID 63 (I): CA 60.486 60.486 60.505 -0.019 RESID 63 (I): CB 39.957 39.957 40.221 -0.264 RESID 63 (I): H 8.907 8.907 8.471 0.436 RESID 64 (D): N 128.253 128.253 127.848 0.405 RESID 64 (D): HA 5.321 5.321 4.920 0.401 RESID 64 (D): C 176.431 176.431 177.477 -1.046 RESID 64 (D): CA 52.331 52.331 53.818 -1.487 RESID 64 (D): CB 42.053 42.053 42.597 -0.544 RESID 64 (D): H 8.864 8.864 9.098 -0.234 RESID 65 (F): N 118.583 118.583 119.475 -0.892 RESID 65 (F): HA 3.860 3.860 3.856 0.004 RESID 65 (F): C 173.458 173.458 175.198 -1.740 RESID 65 (F): CA 63.799 63.799 63.484 0.314 RESID 65 (F): CB 35.880 35.880 37.022 -1.142 RESID 65 (F): H 8.962 8.962 9.017 -0.055 RESID 66 (P): HA 4.118 4.118 4.310 -0.192 RESID 66 (P): C 180.038 180.038 178.499 1.539 RESID 66 (P): CA 66.690 66.690 65.536 1.154 RESID 66 (P): CB 30.677 30.677 31.085 -0.408 RESID 67 (E): N 118.402 118.402 119.128 -0.726 RESID 67 (E): C 178.737 178.737 178.707 0.030 RESID 67 (E): CA 59.008 59.008 59.899 -0.891 RESID 67 (E): CB 29.685 29.685 29.186 0.499 RESID 67 (E): H 7.953 7.953 8.597 -0.644 RESID 68 (F): N 123.421 123.421 120.149 3.272 RESID 68 (F): HA 3.972 3.972 4.120 -0.148 RESID 68 (F): C 177.184 177.184 176.994 0.190 RESID 68 (F): CA 61.338 61.338 61.115 0.223 RESID 68 (F): CB 39.969 39.969 39.038 0.930 RESID 68 (F): H 8.928 8.928 7.481 1.447 RESID 69 (L): N 119.284 119.284 119.539 -0.255 RESID 69 (L): HA 3.335 3.335 3.568 -0.233 RESID 69 (L): C 178.987 178.987 178.315 0.672 RESID 69 (L): CA 57.862 57.862 58.780 -0.918 RESID 69 (L): CB 40.832 40.832 41.617 -0.785 RESID 69 (L): H 8.374 8.374 7.578 0.796 RESID 70 (T): N 116.017 116.017 114.859 1.158 RESID 70 (T): HA 4.338 4.338 3.756 0.582 RESID 70 (T): C 176.169 176.169 176.631 -0.462 RESID 70 (T): CA 66.700 66.700 66.809 -0.109 RESID 70 (T): CB 68.379 68.379 68.462 -0.083 RESID 70 (T): H 7.493 7.493 8.282 -0.789 RESID 71 (M): N 121.915 121.915 122.337 -0.422 RESID 71 (M): HA 3.718 3.718 3.830 -0.112 RESID 71 (M): C 178.190 178.190 177.513 0.677 RESID 71 (M): CA 59.335 59.335 59.345 -0.010 RESID 71 (M): CB 33.894 33.894 32.394 1.500 RESID 71 (M): H 7.924 7.924 7.857 0.067 RESID 72 (M): N 116.973 116.973 118.365 -1.392 RESID 72 (M): HA 3.968 3.968 3.894 0.074 RESID 72 (M): C 178.211 178.211 178.167 0.044 RESID 72 (M): CA 56.059 56.059 58.863 -2.804 RESID 72 (M): CB 31.639 31.639 32.477 -0.838 RESID 72 (M): H 8.276 8.276 7.701 0.575 RESID 73 (A): N 122.499 122.499 120.914 1.585 RESID 73 (A): HA 3.950 3.950 3.860 0.090 RESID 73 (A): C 180.231 180.231 179.403 0.828 RESID 73 (A): CA 54.953 54.953 54.984 -0.031 RESID 73 (A): CB 18.032 18.032 17.755 0.278 RESID 73 (A): H 8.240 8.240 8.250 -0.010 RESID 74 (R): N 116.098 116.098 118.763 -2.665 RESID 74 (R): HA 3.992 3.992 4.031 -0.039 RESID 74 (R): C 178.567 178.567 178.297 0.270 RESID 74 (R): CA 58.825 58.825 58.775 0.050 RESID 74 (R): CB 30.075 30.075 30.100 -0.025 RESID 74 (R): H 7.420 7.420 7.877 -0.457 RESID 75 (K): N 119.046 119.046 117.846 1.200 RESID 75 (K): HA 4.043 4.043 4.356 -0.313 RESID 75 (K): C 179.045 179.045 178.859 0.186 RESID 75 (K): CA 57.889 57.889 57.717 0.172 RESID 75 (K): CB 31.766 31.766 32.556 -0.790 RESID 75 (K): H 7.862 7.862 7.713 0.149 RESID 76 (M): N 116.772 116.772 120.030 -3.258 RESID 76 (M): H 8.099 8.099 8.333 -0.234 RESID 78 (D): HA 4.634 4.634 4.530 0.104 RESID 78 (D): C 176.395 176.395 176.577 -0.182 RESID 78 (D): CA 54.644 54.644 55.209 -0.564 RESID 78 (D): CB 41.474 41.474 41.540 -0.066 RESID 79 (T): N 113.904 113.904 119.046 -5.142 RESID 79 (T): HA 4.215 4.215 4.145 0.070 RESID 79 (T): C 174.204 174.204 174.724 -0.520 RESID 79 (T): CA 62.264 62.264 64.543 -2.279 RESID 79 (T): CB 69.884 69.884 69.246 0.638 RESID 79 (T): H 8.039 8.039 8.137 -0.098 RESID 80 (D): N 123.572 123.572 122.132 1.440 RESID 80 (D): HA 4.720 4.720 4.726 -0.006 RESID 80 (D): C 176.221 176.221 176.115 0.106 RESID 80 (D): CA 54.315 54.315 54.967 -0.652 RESID 80 (D): CB 41.427 41.427 41.379 0.048 RESID 80 (D): H 8.441 8.441 8.156 0.285 RESID 81 (S): N 117.879 117.879 119.351 -1.472 RESID 81 (S): HA 3.925 3.925 4.514 -0.589 RESID 81 (S): C 175.264 175.264 175.381 -0.117 RESID 81 (S): CA 58.860 58.860 58.689 0.171 RESID 81 (S): CB 63.790 63.790 63.789 0.001 RESID 81 (S): H 8.503 8.503 8.769 -0.266 RESID 82 (E): N 123.206 123.206 122.480 0.726 RESID 82 (E): HA 4.058 4.058 4.047 0.011 RESID 82 (E): C 178.378 178.378 178.516 -0.138 RESID 82 (E): CA 59.586 59.586 60.080 -0.494 RESID 82 (E): CB 29.603 29.603 29.579 0.024 RESID 82 (E): H 8.563 8.563 8.739 -0.176 RESID 83 (E): N 119.262 119.262 119.036 0.226 RESID 83 (E): HA 3.957 3.957 3.977 -0.020 RESID 83 (E): C 178.606 178.606 179.087 -0.481 RESID 83 (E): CA 59.669 59.669 60.144 -0.475 RESID 83 (E): CB 29.355 29.355 29.287 0.068 RESID 83 (E): H 7.728 7.728 8.496 -0.768 RESID 84 (E): N 118.432 118.432 119.489 -1.057 RESID 84 (E): HA 4.107 4.107 4.304 -0.197 RESID 84 (E): C 179.436 179.436 179.447 -0.011 RESID 84 (E): CA 59.503 59.503 59.761 -0.258 RESID 84 (E): CB 29.107 29.107 29.277 -0.171 RESID 84 (E): H 8.346 8.346 7.882 0.464 RESID 85 (I): N 120.925 120.925 119.901 1.024 RESID 85 (I): HA 3.748 3.748 3.845 -0.097 RESID 85 (I): C 177.661 177.661 178.341 -0.680 RESID 85 (I): CA 65.490 65.490 64.517 0.973 RESID 85 (I): CB 37.431 37.431 36.796 0.635 RESID 85 (I): H 7.821 7.821 8.370 -0.549 RESID 86 (R): N 121.916 121.916 119.164 2.752 RESID 86 (R): HA 4.136 4.136 4.036 0.100 RESID 86 (R): C 179.208 179.208 178.947 0.261 RESID 86 (R): CA 60.371 60.371 59.314 1.057 RESID 86 (R): CB 30.098 30.098 29.593 0.505 RESID 86 (R): H 8.432 8.432 8.284 0.148 RESID 87 (E): N 118.261 118.261 119.094 -0.833 RESID 87 (E): HA 4.112 4.112 3.942 0.170 RESID 87 (E): C 178.516 178.516 178.836 -0.320 RESID 87 (E): CA 59.025 59.025 59.266 -0.241 RESID 87 (E): CB 29.170 29.170 29.266 -0.096 RESID 87 (E): H 8.225 8.225 8.210 0.015 RESID 88 (A): N 121.009 121.009 122.486 -1.477 RESID 88 (A): HA 3.827 3.827 3.505 0.322 RESID 88 (A): C 177.947 177.947 178.363 -0.416 RESID 88 (A): CA 54.861 54.861 54.936 -0.075 RESID 88 (A): CB 17.955 17.955 18.418 -0.463 RESID 88 (A): H 7.789 7.789 7.996 -0.207 RESID 89 (F): N 117.164 117.164 118.885 -1.721 RESID 89 (F): C 176.134 176.134 177.007 -0.873 RESID 89 (F): CA 62.650 62.650 60.049 2.601 RESID 89 (F): CB 38.893 38.893 39.139 -0.246 RESID 89 (F): H 8.337 8.337 7.717 0.620 RESID 90 (R): N 114.900 114.900 119.577 -4.677 RESID 90 (R): HA 3.914 3.914 3.852 0.062 RESID 90 (R): C 178.296 178.296 176.802 1.494 RESID 90 (R): CA 59.079 59.079 58.772 0.307 RESID 90 (R): CB 30.093 30.093 30.425 -0.333 RESID 90 (R): H 7.681 7.681 7.832 -0.151 RESID 91 (V): N 116.927 116.927 115.287 1.640 RESID 91 (V): HA 3.607 3.607 3.902 -0.295 RESID 91 (V): C 177.964 177.964 177.281 0.683 RESID 91 (V): CA 64.960 64.960 64.761 0.199 RESID 91 (V): CB 31.619 31.619 31.901 -0.281 RESID 91 (V): H 7.405 7.405 7.486 -0.081 RESID 92 (F): N 119.026 119.026 116.817 2.209 RESID 92 (F): HA 4.362 4.362 4.370 -0.008 RESID 92 (F): C 177.639 177.639 176.248 1.391 RESID 92 (F): CA 57.721 57.721 57.953 -0.232 RESID 92 (F): CB 38.427 38.427 38.790 -0.363 RESID 92 (F): H 7.886 7.886 7.564 0.322 RESID 93 (D): N 118.238 118.238 119.030 -0.792 RESID 93 (D): HA 4.462 4.462 4.772 -0.310 RESID 93 (D): C 176.979 176.979 176.542 0.437 RESID 93 (D): CA 52.148 52.148 53.489 -1.341 RESID 93 (D): CB 38.149 38.149 39.486 -1.337 RESID 93 (D): H 8.009 8.009 7.443 0.566 RESID 94 (K): N 125.792 125.792 125.092 0.700 RESID 94 (K): C 178.213 178.213 178.029 0.184 RESID 94 (K): CA 59.318 59.318 58.979 0.339 RESID 94 (K): CB 31.028 31.028 32.629 -1.601 RESID 94 (K): H 7.428 7.428 8.390 -0.962 RESID 95 (D): N 113.833 113.833 115.895 -2.062 RESID 95 (D): C 177.718 177.718 177.517 0.201 RESID 95 (D): CA 52.945 52.945 54.068 -1.123 RESID 95 (D): CB 39.743 39.743 40.478 -0.735 RESID 95 (D): H 8.159 8.159 7.929 0.230 RESID 96 (G): N 109.414 109.414 108.233 1.181 RESID 96 (G): C 175.093 175.093 175.114 -0.021 RESID 96 (G): CA 47.254 47.254 45.733 1.521 RESID 96 (G): H 7.848 7.848 8.113 -0.265 RESID 97 (N): N 119.590 119.590 118.536 1.054 RESID 97 (N): HA 4.612 4.612 4.538 0.074 RESID 97 (N): C 175.937 175.937 176.533 -0.596 RESID 97 (N): CA 52.888 52.888 53.834 -0.946 RESID 97 (N): CB 38.320 38.320 39.680 -1.360 RESID 97 (N): H 8.338 8.338 8.538 -0.200 RESID 98 (G): N 112.940 112.940 107.728 5.212 RESID 98 (G): C 172.429 172.429 172.613 -0.184 RESID 98 (G): CA 45.092 45.092 44.996 0.096 RESID 98 (G): H 10.695 10.695 8.791 1.904 RESID 99 (Y): N 115.544 115.544 117.966 -2.422 RESID 99 (Y): HA 5.087 5.087 5.159 -0.072 RESID 99 (Y): C 174.859 174.859 174.662 0.197 RESID 99 (Y): CA 56.018 56.018 57.284 -1.266 RESID 99 (Y): CB 43.353 43.353 42.206 1.147 RESID 99 (Y): H 7.597 7.597 8.245 -0.648 RESID 100 (I): N 127.078 127.078 124.994 2.084 RESID 100 (I): HA 4.789 4.789 4.765 0.024 RESID 100 (I): C 175.387 175.387 176.082 -0.695 RESID 100 (I): CA 61.006 61.006 60.970 0.036 RESID 100 (I): CB 38.790 38.790 39.797 -1.008 RESID 100 (I): H 10.267 10.267 9.175 1.092 RESID 101 (S): N 124.102 124.102 122.923 1.179 RESID 101 (S): HA 4.417 4.417 5.334 -0.917 RESID 101 (S): C 175.360 175.360 175.498 -0.138 RESID 101 (S): CA 56.036 56.036 56.718 -0.682 RESID 101 (S): CB 66.896 66.896 65.266 1.630 RESID 101 (S): H 8.985 8.985 8.549 0.436 RESID 102 (A): N 122.780 122.780 123.781 -1.001 RESID 102 (A): HA 3.744 3.744 3.970 -0.226 RESID 102 (A): C 179.175 179.175 178.469 0.706 RESID 102 (A): CA 56.290 56.290 55.096 1.194 RESID 102 (A): CB 18.027 18.027 18.154 -0.127 RESID 102 (A): H 9.269 9.269 9.052 0.217 RESID 103 (A): N 118.513 118.513 121.395 -2.882 RESID 103 (A): HA 4.011 4.011 3.823 0.188 RESID 103 (A): C 181.521 181.521 179.464 2.057 RESID 103 (A): CA 55.354 55.354 55.186 0.168 RESID 103 (A): CB 18.291 18.291 18.369 -0.078 RESID 103 (A): H 8.321 8.321 8.305 0.016 RESID 104 (E): N 119.550 119.550 118.913 0.637 RESID 104 (E): HA 4.006 4.006 4.133 -0.127 RESID 104 (E): C 179.750 179.750 179.142 0.608 RESID 104 (E): CA 59.169 59.169 59.859 -0.690 RESID 104 (E): CB 29.215 29.215 29.356 -0.141 RESID 104 (E): H 7.867 7.867 8.449 -0.582 RESID 105 (L): N 122.688 122.688 120.169 2.519 RESID 105 (L): HA 3.918 3.918 3.837 0.081 RESID 105 (L): C 178.233 178.233 178.297 -0.064 RESID 105 (L): CA 57.734 57.734 58.130 -0.396 RESID 105 (L): CB 42.020 42.020 41.721 0.299 RESID 105 (L): H 8.746 8.746 7.882 0.864 RESID 106 (R): N 118.835 118.835 118.081 0.754 RESID 106 (R): HA 3.650 3.650 3.731 -0.081 RESID 106 (R): C 178.742 178.742 178.291 0.451 RESID 106 (R): CA 59.963 59.963 59.392 0.571 RESID 106 (R): CB 30.046 30.046 29.271 0.775 RESID 106 (R): H 8.684 8.684 8.268 0.416 RESID 107 (H): N 119.258 119.258 119.802 -0.544 RESID 107 (H): HA 4.267 4.267 4.459 -0.192 RESID 107 (H): C 177.244 177.244 177.985 -0.741 RESID 107 (H): CA 60.152 60.152 58.386 1.766 RESID 107 (H): CB 30.575 30.575 29.587 0.988 RESID 107 (H): H 7.691 7.691 8.140 -0.449 RESID 108 (V): N 118.996 118.996 120.855 -1.859 RESID 108 (V): HA 3.438 3.438 3.806 -0.368 RESID 108 (V): C 177.998 177.998 178.637 -0.639 RESID 108 (V): CA 66.431 66.431 66.338 0.093 RESID 108 (V): CB 31.424 31.424 31.164 0.260 RESID 108 (V): H 7.599 7.599 8.172 -0.574 RESID 109 (M): N 114.880 114.880 118.528 -3.648 RESID 109 (M): C 179.119 179.119 178.654 0.465 RESID 109 (M): CA 56.979 56.979 58.723 -1.744 RESID 109 (M): CB 29.253 29.253 31.661 -2.408 RESID 109 (M): H 7.911 7.911 8.283 -0.372 RESID 110 (T): N 116.943 116.943 113.809 3.134 RESID 110 (T): HA 4.229 4.229 3.869 0.360 RESID 110 (T): C 178.506 178.506 177.293 1.213 RESID 110 (T): CA 66.573 66.573 65.990 0.583 RESID 110 (T): CB 68.575 68.575 68.541 0.034 RESID 110 (T): H 8.353 8.353 8.210 0.143 RESID 111 (N): N 123.829 123.829 120.194 3.635 RESID 111 (N): HA 4.362 4.362 4.434 -0.072 RESID 111 (N): C 177.197 177.197 176.991 0.206 RESID 111 (N): CA 55.959 55.959 55.830 0.130 RESID 111 (N): CB 37.223 37.223 38.400 -1.177 RESID 111 (N): H 8.053 8.053 8.165 -0.112 RESID 112 (L): N 119.036 119.036 117.124 1.912 RESID 112 (L): HA 4.170 4.170 4.100 0.070 RESID 112 (L): C 176.377 176.377 177.436 -1.059 RESID 112 (L): CA 55.505 55.505 56.267 -0.762 RESID 112 (L): CB 42.360 42.360 42.686 -0.326 RESID 112 (L): H 7.794 7.794 7.494 0.300 RESID 113 (G): N 106.045 106.045 105.089 0.956 RESID 113 (G): C 174.248 174.248 173.686 0.562 RESID 113 (G): CA 45.307 45.307 44.357 0.950 RESID 113 (G): H 7.741 7.741 7.599 0.142 RESID 114 (E): N 120.556 120.556 120.983 -0.427 RESID 114 (E): HA 4.310 4.310 4.486 -0.176 RESID 114 (E): C 174.993 174.993 175.907 -0.914 RESID 114 (E): CA 54.637 54.637 54.433 0.204 RESID 114 (E): CB 31.217 31.217 30.425 0.792 RESID 114 (E): H 7.980 7.980 7.648 0.332 RESID 115 (K): N 124.986 124.986 126.035 -1.049 RESID 115 (K): HA 4.334 4.334 4.156 0.178 RESID 115 (K): C 175.285 175.285 175.774 -0.489 RESID 115 (K): CA 55.581 55.581 57.245 -1.664 RESID 115 (K): CB 31.973 31.973 32.489 -0.516 RESID 115 (K): H 8.613 8.613 8.492 0.121 RESID 116 (L): N 125.243 125.243 122.596 2.647 RESID 116 (L): HA 4.688 4.688 4.783 -0.095 RESID 116 (L): C 178.365 178.365 175.986 2.379 RESID 116 (L): CA 54.348 54.348 53.119 1.229 RESID 116 (L): CB 44.289 44.289 44.246 0.043 RESID 116 (L): H 8.066 8.066 8.143 -0.077 RESID 117 (T): N 114.324 114.324 112.981 1.343 RESID 117 (T): HA 4.713 4.713 4.544 0.169 RESID 117 (T): C 175.539 175.539 174.811 0.728 RESID 117 (T): CA 60.756 60.756 60.731 0.025 RESID 117 (T): CB 71.144 71.144 71.612 -0.468 RESID 117 (T): H 9.228 9.228 8.060 1.168 RESID 118 (D): N 121.016 121.016 122.818 -1.802 RESID 118 (D): HA 4.155 4.155 4.307 -0.152 RESID 118 (D): H 8.919 8.919 8.694 0.225 RESID 119 (E): N 121.016 121.016 117.387 3.629 RESID 119 (E): C 179.204 179.204 178.690 0.514 RESID 119 (E): CA 58.070 58.070 58.963 -0.893 RESID 119 (E): CB 29.044 29.044 28.850 0.194 RESID 119 (E): H 8.919 8.919 8.778 0.141 RESID 120 (E): N 120.566 120.566 120.610 -0.044 RESID 120 (E): HA 4.001 4.001 4.002 -0.001 RESID 120 (E): C 180.329 180.329 178.557 1.772 RESID 120 (E): CA 59.091 59.091 58.987 0.104 RESID 120 (E): CB 30.638 30.638 29.155 1.483 RESID 120 (E): H 7.732 7.732 7.640 0.092 RESID 121 (V): N 121.875 121.875 119.620 2.255 RESID 121 (V): HA 3.465 3.465 3.542 -0.077 RESID 121 (V): C 177.477 177.477 178.239 -0.762 RESID 121 (V): CA 67.171 67.171 66.640 0.531 RESID 121 (V): CB 31.434 31.434 31.198 0.236 RESID 121 (V): H 8.104 8.104 7.443 0.661 RESID 122 (D): N 120.566 120.566 118.657 1.909 RESID 122 (D): HA 4.335 4.335 4.284 0.051 RESID 122 (D): C 179.298 179.298 178.584 0.714 RESID 122 (D): CA 57.839 57.839 57.402 0.437 RESID 122 (D): CB 40.312 40.312 40.725 -0.413 RESID 122 (D): H 8.089 8.089 8.118 -0.029 RESID 123 (E): N 119.821 119.821 120.732 -0.911 RESID 123 (E): HA 4.049 4.049 4.093 -0.044 RESID 123 (E): C 178.749 178.749 178.774 -0.025 RESID 123 (E): CA 59.318 59.318 59.070 0.248 RESID 123 (E): CB 29.386 29.386 29.412 -0.026 RESID 123 (E): H 8.105 8.105 7.842 0.263 RESID 124 (M): N 119.288 119.288 117.991 1.297 RESID 124 (M): C 180.865 180.865 179.131 1.734 RESID 124 (M): CA 60.684 60.684 58.938 1.746 RESID 124 (M): CB 33.141 33.141 31.937 1.204 RESID 124 (M): H 7.726 7.726 8.034 -0.308 RESID 125 (I): HA 3.729 3.729 4.052 -0.323 RESID 125 (I): C 177.341 177.341 177.847 -0.506 RESID 125 (I): CA 63.801 63.801 63.908 -0.107 RESID 125 (I): CB 35.565 35.565 37.151 -1.586 RESID 126 (R): N 118.555 118.555 119.043 -0.488 RESID 126 (R): C 179.164 179.164 178.074 1.090 RESID 126 (R): CA 59.924 59.924 59.047 0.877 RESID 126 (R): CB 29.865 29.865 29.843 0.022 RESID 126 (R): H 8.380 8.380 8.142 0.238 RESID 127 (E): HA 3.925 3.925 4.382 -0.457 RESID 127 (E): CA 59.057 59.057 57.489 1.568 RESID 127 (E): CB 30.828 30.828 30.030 0.798 RESID 128 (A): N 116.764 116.764 120.708 -3.944 RESID 128 (A): HA 4.417 4.417 4.115 0.302 RESID 128 (A): C 177.885 177.885 177.176 0.709 RESID 128 (A): CA 51.955 51.955 53.024 -1.069 RESID 128 (A): CB 22.567 22.567 19.765 2.802 RESID 128 (A): H 7.152 7.152 7.714 -0.562 RESID 129 (D): N 117.762 117.762 117.674 0.088 RESID 129 (D): HA 4.477 4.477 4.914 -0.437 RESID 129 (D): C 175.935 175.935 176.590 -0.655 RESID 129 (D): CA 54.515 54.515 52.490 2.025 RESID 129 (D): CB 40.745 40.745 42.289 -1.544 RESID 129 (D): H 8.007 8.007 7.938 0.069 RESID 130 (I): N 128.249 128.249 120.664 7.585 RESID 130 (I): HA 3.864 3.864 4.069 -0.205 RESID 130 (I): C 177.764 177.764 176.174 1.590 RESID 130 (I): CA 63.548 63.548 62.710 0.838 RESID 130 (I): CB 38.648 38.648 37.688 0.960 RESID 130 (I): H 8.412 8.412 8.406 0.006 RESID 131 (D): N 116.430 116.430 119.861 -3.431 RESID 131 (D): HA 4.534 4.534 4.690 -0.156 RESID 131 (D): C 178.313 178.313 176.903 1.410 RESID 131 (D): CA 53.884 53.884 54.500 -0.616 RESID 131 (D): CB 39.962 39.962 41.509 -1.547 RESID 131 (D): H 8.254 8.254 8.660 -0.406 RESID 132 (G): N 108.460 108.460 109.560 -1.100 RESID 132 (G): C 175.211 175.211 174.943 0.268 RESID 132 (G): CA 47.603 47.603 46.191 1.412 RESID 132 (G): H 7.547 7.547 7.759 -0.212 RESID 133 (D): N 120.909 120.909 119.339 1.570 RESID 133 (D): HA 4.463 4.463 4.577 -0.114 RESID 133 (D): C 177.691 177.691 177.773 -0.082 RESID 133 (D): CA 53.814 53.814 53.537 0.277 RESID 133 (D): CB 40.298 40.298 41.262 -0.964 RESID 133 (D): H 8.339 8.339 8.299 0.040 RESID 134 (G): N 112.704 112.704 107.529 5.175 RESID 134 (G): C 172.722 172.722 173.458 -0.736 RESID 134 (G): CA 46.037 46.037 44.844 1.193 RESID 134 (G): H 10.396 10.396 8.143 2.253 RESID 135 (Q): N 114.799 114.799 119.332 -4.533 RESID 135 (Q): HA 4.864 4.864 5.105 -0.241 RESID 135 (Q): C 174.760 174.760 174.944 -0.184 RESID 135 (Q): CA 53.321 53.321 54.535 -1.214 RESID 135 (Q): CB 32.065 32.065 32.732 -0.667 RESID 135 (Q): H 7.975 7.975 8.486 -0.511 RESID 136 (V): N 125.364 125.364 126.286 -0.922 RESID 136 (V): HA 5.208 5.208 4.648 0.560 RESID 136 (V): C 175.831 175.831 175.570 0.261 RESID 136 (V): CA 61.817 61.817 61.242 0.575 RESID 136 (V): CB 33.674 33.674 32.008 1.665 RESID 136 (V): H 9.169 9.169 9.082 0.087 RESID 137 (N): N 129.155 129.155 126.723 2.432 RESID 137 (N): C 174.737 174.737 175.764 -1.027 RESID 137 (N): CA 51.351 51.351 51.572 -0.221 RESID 137 (N): CB 38.323 38.323 41.270 -2.947 RESID 137 (N): H 9.652 9.652 8.625 1.027 RESID 138 (Y): N 118.504 118.504 122.614 -4.110 RESID 138 (Y): HA 3.279 3.279 3.614 -0.335 RESID 138 (Y): C 176.174 176.174 177.570 -1.396 RESID 138 (Y): CA 62.574 62.574 62.163 0.411 RESID 138 (Y): CB 37.730 37.730 38.141 -0.411 RESID 138 (Y): H 8.460 8.460 8.524 -0.064 RESID 139 (E): N 118.644 118.644 117.671 0.973 RESID 139 (E): HA 3.548 3.548 3.860 -0.312 RESID 139 (E): C 180.265 180.265 178.900 1.365 RESID 139 (E): CA 60.486 60.486 59.881 0.605 RESID 139 (E): CB 28.991 28.991 28.839 0.152 RESID 139 (E): H 8.136 8.136 8.212 -0.076 RESID 140 (E): N 120.030 120.030 117.600 2.430 RESID 140 (E): HA 3.888 3.888 4.013 -0.125 RESID 140 (E): C 179.627 179.627 178.119 1.508 RESID 140 (E): CA 58.677 58.677 57.912 0.765 RESID 140 (E): CB 29.727 29.727 29.248 0.479 RESID 140 (E): H 8.798 8.798 8.162 0.636 RESID 141 (F): N 123.154 123.154 122.430 0.724 RESID 141 (F): HA 3.697 3.697 3.828 -0.131 RESID 141 (F): C 176.952 176.952 177.908 -0.956 RESID 141 (F): CA 62.052 62.052 60.839 1.213 RESID 141 (F): CB 40.131 40.131 39.231 0.900 RESID 141 (F): H 8.633 8.633 8.031 0.602 RESID 142 (V): N 120.046 120.046 115.842 4.204 RESID 142 (V): HA 2.956 2.956 3.552 -0.596 RESID 142 (V): C 179.627 179.627 177.537 2.090 RESID 142 (V): CA 67.243 67.243 65.232 2.011 RESID 142 (V): CB 31.140 31.140 31.397 -0.257 RESID 142 (V): H 8.894 8.894 8.022 0.872 RESID 143 (Q): N 118.996 118.996 119.903 -0.907 RESID 143 (Q): HA 3.776 3.776 3.987 -0.211 RESID 143 (Q): C 178.443 178.443 177.891 0.552 RESID 143 (Q): CA 59.129 59.129 58.070 1.059 RESID 143 (Q): CB 27.743 27.743 28.302 -0.558 RESID 143 (Q): H 7.627 7.627 7.544 0.083 RESID 144 (M): N 116.361 116.361 117.840 -1.479 RESID 144 (M): HA 4.169 4.169 4.016 0.153 RESID 144 (M): C 178.418 178.418 176.958 1.460 RESID 144 (M): CA 56.137 56.137 57.835 -1.698 RESID 144 (M): CB 31.095 31.095 32.340 -1.245 RESID 144 (M): H 7.179 7.179 7.393 -0.214 RESID 145 (M): N 115.373 115.373 113.919 1.454 RESID 145 (M): HA 4.334 4.334 4.663 -0.329 RESID 145 (M): C 177.217 177.217 176.154 1.063 RESID 145 (M): CA 55.296 55.296 55.626 -0.330 RESID 145 (M): CB 34.458 34.458 32.825 1.633 RESID 145 (M): H 7.776 7.776 7.557 0.219 RESID 146 (T): N 107.988 107.988 111.730 -3.742 RESID 146 (T): HA 4.239 4.239 4.478 -0.239 RESID 146 (T): C 175.378 175.378 174.953 0.425 RESID 146 (T): CA 61.625 61.625 61.668 -0.043 RESID 146 (T): CB 70.817 70.817 68.694 2.123 RESID 146 (T): H 7.736 7.736 7.803 -0.067 RESID 147 (G): N 110.157 110.157 109.787 0.370 RESID 147 (G): C 174.046 174.046 173.990 0.056 RESID 147 (G): CA 45.544 45.544 44.674 0.870 RESID 147 (G): H 7.793 7.793 8.029 -0.236 RESID 150 (T): HA 4.239 4.239 4.325 -0.086 RESID 150 (T): C 174.397 174.397 174.759 -0.362 RESID 150 (T): CA 61.260 61.260 62.335 -1.075 RESID 150 (T): CB 70.358 70.358 69.455 0.903 RESID 151 (A): N 126.304 126.304 124.494 1.810 RESID 151 (A): HA 4.288 4.288 4.715 -0.427 RESID 151 (A): C 177.678 177.678 177.809 -0.131 RESID 151 (A): CA 52.148 52.148 51.252 0.896 RESID 151 (A): CB 19.419 19.419 20.240 -0.821 RESID 151 (A): H 8.618 8.618 7.043 1.575 RESID 152 (A): N 123.861 123.861 121.695 2.166 RESID 152 (A): HA 4.118 4.118 4.307 -0.189 RESID 152 (A): C 178.823 178.823 178.314 0.509 RESID 152 (A): CA 53.494 53.494 51.538 1.956 RESID 152 (A): CB 18.757 18.757 18.123 0.634 RESID 152 (A): H 8.354 8.354 8.687 -0.333 RESID 153 (G): N 109.984 109.984 107.423 2.561 RESID 153 (G): C 174.389 174.389 175.737 -1.348 RESID 153 (G): CA 45.131 45.131 47.135 -2.004 RESID 153 (G): H 9.028 9.028 8.151 0.877 RESID 154 (S): N 113.934 113.934 117.193 -3.259 RESID 154 (S): HA 4.255 4.255 4.045 0.210 RESID 154 (S): C 177.929 177.929 176.736 1.193 RESID 154 (S): CA 59.379 59.379 62.109 -2.730 RESID 154 (S): CB 64.090 64.090 62.745 1.345 RESID 154 (S): H 7.962 7.962 8.111 -0.149 RESID 155 (G): N 115.337 115.337 108.962 6.375 RESID 155 (G): C 175.891 175.891 175.661 0.230 RESID 155 (G): CA 47.646 47.646 46.880 0.766 RESID 155 (G): H 9.451 9.451 7.708 1.743 RESID 156 (W): N 119.600 119.600 122.049 -2.449 RESID 156 (W): HA 4.271 4.271 4.280 -0.009 RESID 156 (W): C 178.947 178.947 178.865 0.082 RESID 156 (W): CA 60.164 60.164 60.196 -0.032 RESID 156 (W): CB 29.603 29.603 29.107 0.496 RESID 156 (W): H 8.542 8.542 7.323 1.219 RESID 157 (R): N 118.583 118.583 119.770 -1.187 RESID 157 (R): HA 3.982 3.982 4.034 -0.052 RESID 157 (R): C 177.894 177.894 178.452 -0.558 RESID 157 (R): CA 59.338 59.338 59.250 0.088 RESID 157 (R): CB 30.057 30.057 29.903 0.154 RESID 157 (R): H 7.747 7.747 8.585 -0.838 RESID 158 (K): N 117.033 117.033 120.322 -3.289 RESID 158 (K): HA 3.943 3.943 4.078 -0.135 RESID 158 (K): C 176.973 176.973 178.566 -1.593 RESID 158 (K): CA 60.374 60.374 59.203 1.171 RESID 158 (K): CB 32.291 32.291 32.291 -0.000 RESID 158 (K): H 7.529 7.529 7.890 -0.361 RESID 159 (I): N 116.553 116.553 119.619 -3.066 RESID 159 (I): HA 3.544 3.544 3.772 -0.228 RESID 159 (I): C 176.894 176.894 177.029 -0.135 RESID 159 (I): CA 65.516 65.516 65.346 0.171 RESID 159 (I): CB 37.804 37.804 37.956 -0.152 RESID 159 (I): H 7.348 7.348 8.446 -1.098 RESID 160 (K): N 119.278 119.278 119.800 -0.522 RESID 160 (K): HA 4.039 4.039 4.368 -0.329 RESID 160 (K): C 178.566 178.566 179.095 -0.529 RESID 160 (K): CA 60.374 60.374 59.725 0.649 RESID 160 (K): CB 32.818 32.818 32.190 0.628 RESID 160 (K): H 8.225 8.225 8.279 -0.054 RESID 161 (L): N 117.056 117.056 121.140 -4.084 RESID 161 (L): HA 4.060 4.060 4.192 -0.132 RESID 161 (L): C 178.977 178.977 179.210 -0.233 RESID 161 (L): CA 58.024 58.024 57.696 0.328 RESID 161 (L): CB 41.982 41.982 41.951 0.031 RESID 161 (L): H 8.057 8.057 8.047 0.010 RESID 162 (A): N 121.814 121.814 121.868 -0.054 RESID 162 (A): HA 4.092 4.092 3.840 0.252 RESID 162 (A): C 178.374 178.374 179.443 -1.069 RESID 162 (A): CA 55.790 55.790 55.065 0.725 RESID 162 (A): CB 18.325 18.325 18.506 -0.181 RESID 162 (A): H 8.170 8.170 8.169 0.001 RESID 163 (V): N 115.449 115.449 116.482 -1.033 RESID 163 (V): HA 3.618 3.618 3.880 -0.262 RESID 163 (V): C 178.362 178.362 177.413 0.949 RESID 163 (V): CA 66.272 66.272 65.183 1.089 RESID 163 (V): CB 32.037 32.037 31.009 1.028 RESID 163 (V): H 8.499 8.499 8.049 0.450 RESID 164 (R): N 115.775 115.775 118.085 -2.310 RESID 164 (R): HA 4.197 4.197 4.289 -0.092 RESID 164 (R): C 178.938 178.938 177.624 1.314 RESID 164 (R): CA 57.683 57.683 58.623 -0.940 RESID 164 (R): CB 29.834 29.834 30.145 -0.311 RESID 164 (R): H 8.165 8.165 8.166 -0.001 RESID 165 (G): N 105.570 105.570 106.858 -1.288 RESID 165 (G): C 173.134 173.134 175.521 -2.387 RESID 165 (G): CA 46.742 46.742 45.646 1.096 RESID 165 (G): H 8.455 8.455 7.908 0.547 RESID 166 (A): N 120.648 120.648 123.434 -2.786 RESID 166 (A): HA 4.342 4.342 4.439 -0.097 RESID 166 (A): C 176.155 176.155 177.317 -1.162 RESID 166 (A): CA 51.773 51.773 54.242 -2.469 RESID 166 (A): CB 19.478 19.478 19.201 0.277 RESID 166 (A): H 7.826 7.826 8.155 -0.329 RESID 167 (Q): N 117.315 117.315 114.380 2.935 RESID 167 (Q): HA 4.277 4.277 4.629 -0.352 RESID 167 (Q): C 175.571 175.571 174.758 0.813 RESID 167 (Q): CA 55.927 55.927 54.156 1.772 RESID 167 (Q): CB 30.185 30.185 30.975 -0.790 RESID 167 (Q): H 7.498 7.498 7.353 0.145 RESID 168 (A): N 126.706 126.706 122.468 4.238 RESID 168 (A): HA 4.279 4.279 4.320 -0.041 RESID 168 (A): C 177.227 177.227 177.651 -0.424 RESID 168 (A): CA 52.066 52.066 53.149 -1.083 RESID 168 (A): CB 19.706 19.706 19.116 0.590 RESID 168 (A): H 8.534 8.534 8.465 0.069 N HA C CA CB H RESID 10 (A): -2.025 0.082 1.630 0.251 0.147 -0.274 RESID 11 (E): 0.724 0.184 0.327 0.884 0.325 -0.222 RESID 12 (F): 0.519 0.464 0.721 -0.172 0.251 1.246 RESID 13 (K): 4.513 -0.069 -0.132 0.923 0.150 0.856 RESID 14 (E): 1.163 -0.019 0.974 0.399 0.332 -0.408 RESID 15 (A): -0.332 -0.003 -1.628 -0.117 -0.215 0.062 RESID 16 (F): 1.156 -0.102 0.126 2.021 0.297 0.431 RESID 17 (S): -2.998 -0.024 -1.596 -0.487 -0.063 -0.530 RESID 18 (L): 2.625 -0.217 -0.162 0.076 -0.338 -0.388 RESID 19 (F): -2.732 ----- 1.097 -0.572 1.375 0.181 RESID 22 (D): ----- 0.010 ----- -1.830 -0.606 ----- RESID 23 (G): 0.354 ----- 0.241 1.290 ----- -0.813 RESID 24 (D): 0.670 -0.125 -0.395 0.283 -1.065 -0.157 RESID 25 (G): 4.479 ----- 0.294 0.274 ----- 2.424 RESID 26 (T): -0.057 0.287 0.248 -1.486 1.149 0.068 RESID 27 (I): 2.151 0.282 0.742 0.764 -1.594 1.390 RESID 28 (T): -5.571 0.048 0.307 -2.170 2.046 0.260 RESID 29 (T): -5.901 0.337 1.318 -1.139 -0.716 0.195 RESID 30 (K): -0.767 0.175 0.673 -0.679 0.768 -0.868 RESID 31 (E): 1.989 0.047 0.508 -0.256 0.511 0.031 RESID 32 (L): 0.137 -0.011 0.103 0.007 1.217 0.675 RESID 33 (G): -1.450 ----- -0.771 0.611 ----- 0.037 RESID 34 (T): -1.740 0.034 0.216 0.161 0.118 -0.003 RESID 35 (V): -0.937 -0.016 -0.114 -0.434 -0.477 -0.927 RESID 36 (M): 0.572 ----- 1.675 1.874 -0.097 -0.262 RESID 37 (R): ----- ----- ----- 0.653 -0.002 ----- RESID 38 (S): ----- -0.244 -1.219 0.511 -0.074 ----- RESID 39 (L): -1.239 -0.125 -0.901 0.550 1.373 -0.147 RESID 40 (G): -2.816 ----- -0.101 1.046 ----- -0.250 RESID 41 (Q): -1.791 ----- -0.594 ----- 1.225 0.078 RESID 43 (P): ----- 0.161 1.305 -0.505 -0.303 ----- RESID 44 (T): 1.007 0.145 -0.499 1.378 -0.481 0.906 RESID 45 (E): -0.121 0.159 0.349 -0.123 0.416 -0.025 RESID 46 (A): -0.536 -0.113 0.158 0.024 0.047 -0.088 RESID 47 (E): -3.080 -0.004 1.334 -0.718 0.692 -0.169 RESID 48 (L): 0.695 0.162 -0.824 -0.335 1.165 0.064 RESID 49 (Q): 0.282 -0.167 0.167 0.051 0.158 0.079 RESID 50 (D): -0.526 0.019 0.181 0.542 -0.469 0.038 RESID 51 (M): -0.084 -0.013 0.371 0.081 0.584 -0.152 RESID 52 (I): 0.245 -0.106 -0.756 0.260 0.694 -0.550 RESID 53 (N): 0.169 -0.068 -0.109 0.191 -0.323 0.453 RESID 54 (E): -1.828 -0.249 0.332 1.085 -0.104 -0.454 RESID 55 (V): -3.628 0.154 1.441 -0.273 0.301 -0.311 RESID 56 (D): 1.898 -0.726 0.510 0.679 -2.456 0.156 RESID 57 (A): -25.161 -0.162 0.537 1.210 -0.137 0.111 RESID 58 (D): -6.409 0.043 0.261 -2.022 -1.474 0.012 RESID 59 (G): 2.057 ----- 0.257 2.112 ----- -1.112 RESID 60 (N): ----- -0.123 ----- ----- ----- ----- RESID 61 (G): 4.704 ----- -0.024 -0.438 ----- 1.979 RESID 62 (T): -0.003 -0.102 -0.294 0.587 -0.549 -0.176 RESID 63 (I): 0.393 0.370 0.464 -0.019 -0.264 0.436 RESID 64 (D): 0.405 0.401 -1.046 -1.487 -0.544 -0.234 RESID 65 (F): -0.892 0.004 -1.740 0.314 -1.142 -0.055 RESID 66 (P): ----- -0.192 1.539 1.154 -0.408 ----- RESID 67 (E): -0.726 ----- 0.030 -0.891 0.499 -0.644 RESID 68 (F): 3.272 -0.148 0.190 0.223 0.930 1.447 RESID 69 (L): -0.255 -0.233 0.672 -0.918 -0.785 0.796 RESID 70 (T): 1.158 0.582 -0.462 -0.109 -0.083 -0.789 RESID 71 (M): -0.422 -0.112 0.677 -0.010 1.500 0.067 RESID 72 (M): -1.392 0.074 0.044 -2.804 -0.838 0.575 RESID 73 (A): 1.585 0.090 0.828 -0.031 0.278 -0.010 RESID 74 (R): -2.665 -0.039 0.270 0.050 -0.025 -0.457 RESID 75 (K): 1.200 -0.313 0.186 0.172 -0.790 0.149 RESID 76 (M): -3.258 ----- ----- ----- ----- -0.234 RESID 78 (D): ----- 0.104 -0.182 -0.564 -0.066 ----- RESID 79 (T): -5.142 0.070 -0.520 -2.279 0.638 -0.098 RESID 80 (D): 1.440 -0.006 0.106 -0.652 0.048 0.285 RESID 81 (S): -1.472 -0.589 -0.117 0.171 0.001 -0.266 RESID 82 (E): 0.726 0.011 -0.138 -0.494 0.024 -0.176 RESID 83 (E): 0.226 -0.020 -0.481 -0.475 0.068 -0.768 RESID 84 (E): -1.057 -0.197 -0.011 -0.258 -0.171 0.464 RESID 85 (I): 1.024 -0.097 -0.680 0.973 0.635 -0.549 RESID 86 (R): 2.752 0.100 0.261 1.057 0.505 0.148 RESID 87 (E): -0.833 0.170 -0.320 -0.241 -0.096 0.015 RESID 88 (A): -1.477 0.322 -0.416 -0.075 -0.463 -0.207 RESID 89 (F): -1.721 ----- -0.873 2.601 -0.246 0.620 RESID 90 (R): -4.677 0.062 1.494 0.307 -0.333 -0.151 RESID 91 (V): 1.640 -0.295 0.683 0.199 -0.281 -0.081 RESID 92 (F): 2.209 -0.008 1.391 -0.232 -0.363 0.322 RESID 93 (D): -0.792 -0.310 0.437 -1.341 -1.337 0.566 RESID 94 (K): 0.700 ----- 0.184 0.339 -1.601 -0.962 RESID 95 (D): -2.062 ----- 0.201 -1.123 -0.735 0.230 RESID 96 (G): 1.181 ----- -0.021 1.521 ----- -0.265 RESID 97 (N): 1.054 0.074 -0.596 -0.946 -1.360 -0.200 RESID 98 (G): 5.212 ----- -0.184 0.096 ----- 1.904 RESID 99 (Y): -2.422 -0.072 0.197 -1.266 1.147 -0.648 RESID 100 (I): 2.084 0.024 -0.695 0.036 -1.008 1.092 RESID 101 (S): 1.179 -0.917 -0.138 -0.682 1.630 0.436 RESID 102 (A): -1.001 -0.226 0.706 1.194 -0.127 0.217 RESID 103 (A): -2.882 0.188 2.057 0.168 -0.078 0.016 RESID 104 (E): 0.637 -0.127 0.608 -0.690 -0.141 -0.582 RESID 105 (L): 2.519 0.081 -0.064 -0.396 0.299 0.864 RESID 106 (R): 0.754 -0.081 0.451 0.571 0.775 0.416 RESID 107 (H): -0.544 -0.192 -0.741 1.766 0.988 -0.449 RESID 108 (V): -1.859 -0.368 -0.639 0.093 0.260 -0.574 RESID 109 (M): -3.648 ----- 0.465 -1.744 -2.408 -0.372 RESID 110 (T): 3.134 0.360 1.213 0.583 0.034 0.143 RESID 111 (N): 3.635 -0.072 0.206 0.130 -1.177 -0.112 RESID 112 (L): 1.912 0.070 -1.059 -0.762 -0.326 0.300 RESID 113 (G): 0.956 ----- 0.562 0.950 ----- 0.142 RESID 114 (E): -0.427 -0.176 -0.914 0.204 0.792 0.332 RESID 115 (K): -1.049 0.178 -0.489 -1.664 -0.516 0.121 RESID 116 (L): 2.647 -0.095 2.379 1.229 0.043 -0.077 RESID 117 (T): 1.343 0.169 0.728 0.025 -0.468 1.168 RESID 118 (D): -1.802 -0.152 ----- ----- ----- 0.225 RESID 119 (E): 3.629 ----- 0.514 -0.893 0.194 0.141 RESID 120 (E): -0.044 -0.001 1.772 0.104 1.483 0.092 RESID 121 (V): 2.255 -0.077 -0.762 0.531 0.236 0.661 RESID 122 (D): 1.909 0.051 0.714 0.437 -0.413 -0.029 RESID 123 (E): -0.911 -0.044 -0.025 0.248 -0.026 0.263 RESID 124 (M): 1.297 ----- 1.734 1.746 1.204 -0.308 RESID 125 (I): ----- -0.323 -0.506 -0.107 -1.586 ----- RESID 126 (R): -0.488 ----- 1.090 0.877 0.022 0.238 RESID 127 (E): ----- -0.457 ----- 1.568 0.798 ----- RESID 128 (A): -3.944 0.302 0.709 -1.069 2.802 -0.562 RESID 129 (D): 0.088 -0.437 -0.655 2.025 -1.544 0.069 RESID 130 (I): 7.585 -0.205 1.590 0.838 0.960 0.006 RESID 131 (D): -3.431 -0.156 1.410 -0.616 -1.547 -0.406 RESID 132 (G): -1.100 ----- 0.268 1.412 ----- -0.212 RESID 133 (D): 1.570 -0.114 -0.082 0.277 -0.964 0.040 RESID 134 (G): 5.175 ----- -0.736 1.193 ----- 2.253 RESID 135 (Q): -4.533 -0.241 -0.184 -1.214 -0.667 -0.511 RESID 136 (V): -0.922 0.560 0.261 0.575 1.665 0.087 RESID 137 (N): 2.432 ----- -1.027 -0.221 -2.947 1.027 RESID 138 (Y): -4.110 -0.335 -1.396 0.411 -0.411 -0.064 RESID 139 (E): 0.973 -0.312 1.365 0.605 0.152 -0.076 RESID 140 (E): 2.430 -0.125 1.508 0.765 0.479 0.636 RESID 141 (F): 0.724 -0.131 -0.956 1.213 0.900 0.602 RESID 142 (V): 4.204 -0.596 2.090 2.011 -0.257 0.872 RESID 143 (Q): -0.907 -0.211 0.552 1.059 -0.558 0.083 RESID 144 (M): -1.479 0.153 1.460 -1.698 -1.245 -0.214 RESID 145 (M): 1.454 -0.329 1.063 -0.330 1.633 0.219 RESID 146 (T): -3.742 -0.239 0.425 -0.043 2.123 -0.067 RESID 147 (G): 0.370 ----- 0.056 0.870 ----- -0.236 RESID 150 (T): ----- -0.086 -0.362 -1.075 0.903 ----- RESID 151 (A): 1.810 -0.427 -0.131 0.896 -0.821 1.575 RESID 152 (A): 2.166 -0.189 0.509 1.956 0.634 -0.333 RESID 153 (G): 2.561 ----- -1.348 -2.004 ----- 0.877 RESID 154 (S): -3.259 0.210 1.193 -2.730 1.345 -0.149 RESID 155 (G): 6.375 ----- 0.230 0.766 ----- 1.743 RESID 156 (W): -2.449 -0.009 0.082 -0.032 0.496 1.219 RESID 157 (R): -1.187 -0.052 -0.558 0.088 0.154 -0.838 RESID 158 (K): -3.289 -0.135 -1.593 1.171 -0.000 -0.361 RESID 159 (I): -3.066 -0.228 -0.135 0.171 -0.152 -1.098 RESID 160 (K): -0.522 -0.329 -0.529 0.649 0.628 -0.054 RESID 161 (L): -4.084 -0.132 -0.233 0.328 0.031 0.010 RESID 162 (A): -0.054 0.252 -1.069 0.725 -0.181 0.001 RESID 163 (V): -1.033 -0.262 0.949 1.089 1.028 0.450 RESID 164 (R): -2.310 -0.092 1.314 -0.940 -0.311 -0.001 RESID 165 (G): -1.288 ----- -2.387 1.096 ----- 0.547 RESID 166 (A): -2.786 -0.097 -1.162 -2.469 0.277 -0.329 RESID 167 (Q): 2.935 -0.352 0.813 1.772 -0.790 0.145 RESID 168 (A): 4.238 -0.041 -0.424 -1.083 0.590 0.069 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 144 Average Difference: 0.253 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 137 Average Difference: 0.018 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 148 Average Difference: -0.155 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 150 Average Difference: -0.114 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 136 Average Difference: -0.023 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 144 Average Difference: -0.106 +/- 0.631 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.778 -5.045 RESID 9 (I): HA 3.757 3.757 4.179 -0.422 RESID 9 (I): C 177.828 177.828 177.609 0.219 RESID 9 (I): CA 65.604 65.604 63.058 2.546 RESID 9 (I): CB 37.598 37.598 37.245 0.353 RESID 9 (I): H 7.366 7.366 8.229 -0.863 RESID 10 (A): N 121.080 121.080 122.610 -1.530 RESID 10 (A): HA 4.075 4.075 4.040 0.035 RESID 10 (A): C 180.921 180.921 179.556 1.365 RESID 10 (A): CA 55.603 55.603 55.375 0.228 RESID 10 (A): CB 17.984 17.984 17.882 0.102 RESID 10 (A): H 8.039 8.039 8.529 -0.490 RESID 11 (E): N 119.580 119.580 119.265 0.315 RESID 11 (E): HA 4.089 4.089 3.874 0.215 RESID 11 (E): C 179.561 179.561 179.124 0.437 RESID 11 (E): CA 59.885 59.885 59.048 0.837 RESID 11 (E): CB 29.463 29.463 29.127 0.336 RESID 11 (E): H 7.741 7.741 7.726 0.015 RESID 12 (F): N 118.509 118.509 117.839 0.670 RESID 12 (F): HA 4.826 4.826 4.385 0.441 RESID 12 (F): C 179.000 179.000 178.427 0.573 RESID 12 (F): CA 60.164 60.164 61.089 -0.924 RESID 12 (F): CB 38.110 38.110 38.350 -0.240 RESID 12 (F): H 8.470 8.470 7.482 0.988 RESID 13 (K): N 123.523 123.523 120.000 3.523 RESID 13 (K): HA 4.026 4.026 4.091 -0.065 RESID 13 (K): C 179.260 179.260 179.013 0.247 RESID 13 (K): CA 60.164 60.164 59.896 0.268 RESID 13 (K): CB 31.833 31.833 32.055 -0.222 RESID 13 (K): H 9.171 9.171 8.805 0.366 RESID 14 (E): N 120.415 120.415 118.738 1.677 RESID 14 (E): HA 4.095 4.095 4.169 -0.074 RESID 14 (E): C 179.851 179.851 178.889 0.962 RESID 14 (E): CA 59.586 59.586 59.193 0.393 RESID 14 (E): CB 29.561 29.561 29.738 -0.177 RESID 14 (E): H 7.822 7.822 8.123 -0.301 RESID 15 (A): N 122.143 122.143 122.956 -0.813 RESID 15 (A): HA 4.130 4.130 4.124 0.006 RESID 15 (A): C 178.222 178.222 179.675 -1.453 RESID 15 (A): CA 55.190 55.190 55.407 -0.217 RESID 15 (A): CB 18.502 18.502 18.608 -0.105 RESID 15 (A): H 8.244 8.244 8.247 -0.003 RESID 16 (F): N 119.809 119.809 118.517 1.292 RESID 16 (F): HA 4.012 4.012 4.265 -0.253 RESID 16 (F): C 177.444 177.444 177.237 0.207 RESID 16 (F): CA 62.064 62.064 60.595 1.469 RESID 16 (F): CB 39.432 39.432 39.999 -0.567 RESID 16 (F): H 8.891 8.891 8.513 0.378 RESID 17 (S): N 112.631 112.631 116.540 -3.909 RESID 17 (S): HA 4.034 4.034 3.991 0.043 RESID 17 (S): C 174.675 174.675 177.054 -2.379 RESID 17 (S): CA 61.507 61.507 62.023 -0.516 RESID 17 (S): CB 63.414 63.414 63.287 0.127 RESID 17 (S): H 7.910 7.910 8.501 -0.591 RESID 18 (L): N 120.614 120.614 118.051 2.563 RESID 18 (L): HA 4.012 4.012 4.191 -0.179 RESID 18 (L): C 177.366 177.366 177.400 -0.034 RESID 18 (L): CA 57.386 57.386 57.237 0.149 RESID 18 (L): CB 41.595 41.595 41.584 0.011 RESID 18 (L): H 7.423 7.423 8.007 -0.584 RESID 19 (F): N 114.602 114.602 117.624 -3.022 RESID 19 (F): C 176.961 176.961 175.168 1.793 RESID 19 (F): CA 59.484 59.484 58.648 0.837 RESID 19 (F): CB 40.769 40.769 39.305 1.464 RESID 19 (F): H 7.254 7.254 7.331 -0.077 RESID 22 (D): HA 4.575 4.575 4.589 -0.014 RESID 22 (D): CA 52.648 52.648 53.372 -0.724 RESID 22 (D): CB 40.010 40.010 40.421 -0.411 RESID 23 (G): N 108.244 108.244 109.020 -0.776 RESID 23 (G): C 175.188 175.188 175.352 -0.164 RESID 23 (G): CA 47.403 47.403 46.063 1.340 RESID 23 (G): H 7.555 7.555 7.861 -0.306 RESID 24 (D): N 120.667 120.667 119.875 0.792 RESID 24 (D): HA 4.469 4.469 4.458 0.011 RESID 24 (D): C 177.457 177.457 177.842 -0.385 RESID 24 (D): CA 53.792 53.792 53.863 -0.071 RESID 24 (D): CB 40.516 40.516 41.079 -0.563 RESID 24 (D): H 8.397 8.397 8.173 0.224 RESID 25 (G): N 112.989 112.989 109.016 3.973 RESID 25 (G): C 173.639 173.639 173.364 0.275 RESID 25 (G): CA 45.501 45.501 45.123 0.378 RESID 25 (G): H 10.592 10.592 8.199 2.393 RESID 26 (T): N 112.948 112.948 113.187 -0.239 RESID 26 (T): HA 5.282 5.282 4.921 0.361 RESID 26 (T): C 172.853 172.853 172.754 0.099 RESID 26 (T): CA 59.817 59.817 61.604 -1.787 RESID 26 (T): CB 72.465 72.465 71.277 1.188 RESID 26 (T): H 8.121 8.121 7.675 0.446 RESID 27 (I): N 127.195 127.195 124.036 3.159 RESID 27 (I): HA 4.913 4.913 4.772 0.141 RESID 27 (I): C 176.091 176.091 175.132 0.959 RESID 27 (I): CA 60.765 60.765 59.928 0.837 RESID 27 (I): CB 39.705 39.705 41.420 -1.715 RESID 27 (I): H 9.867 9.867 8.969 0.898 RESID 28 (T): N 116.655 116.655 121.693 -5.038 RESID 28 (T): HA 4.790 4.790 4.858 -0.068 RESID 28 (T): C 176.696 176.696 176.474 0.222 RESID 28 (T): CA 59.590 59.590 61.181 -1.591 RESID 28 (T): CB 72.457 72.457 70.540 1.917 RESID 28 (T): H 8.457 8.457 8.964 -0.507 RESID 29 (T): N 111.878 111.878 117.340 -5.462 RESID 29 (T): HA 4.188 4.188 3.858 0.330 RESID 29 (T): C 177.399 177.399 176.208 1.191 RESID 29 (T): CA 66.386 66.386 67.302 -0.916 RESID 29 (T): CB 67.726 67.726 68.526 -0.800 RESID 29 (T): H 9.211 9.211 8.745 0.466 RESID 30 (K): N 121.140 121.140 121.473 -0.333 RESID 30 (K): HA 4.077 4.077 3.867 0.210 RESID 30 (K): C 179.793 179.793 178.734 1.059 RESID 30 (K): CA 59.292 59.292 60.154 -0.862 RESID 30 (K): CB 32.447 32.447 31.669 0.778 RESID 30 (K): H 7.580 7.580 8.712 -1.132 RESID 31 (E): N 121.865 121.865 119.536 2.329 RESID 31 (E): HA 3.994 3.994 3.906 0.088 RESID 31 (E): C 179.355 179.355 178.994 0.361 RESID 31 (E): CA 59.633 59.633 58.964 0.669 RESID 31 (E): CB 29.852 29.852 29.125 0.727 RESID 31 (E): H 7.708 7.708 8.086 -0.378 RESID 32 (L): N 120.597 120.597 120.856 -0.259 RESID 32 (L): HA 4.116 4.116 3.986 0.130 RESID 32 (L): C 178.885 178.885 178.739 0.146 RESID 32 (L): CA 58.361 58.361 58.224 0.137 RESID 32 (L): CB 43.036 43.036 41.944 1.092 RESID 32 (L): H 8.688 8.688 8.419 0.269 RESID 33 (G): N 104.837 104.837 106.390 -1.553 RESID 33 (G): C 175.123 175.123 176.204 -1.081 RESID 33 (G): CA 48.247 48.247 47.628 0.619 RESID 33 (G): H 8.694 8.694 8.697 -0.003 RESID 34 (T): N 117.631 117.631 118.555 -0.924 RESID 34 (T): HA 3.899 3.899 3.989 -0.090 RESID 34 (T): C 176.951 176.951 176.637 0.314 RESID 34 (T): CA 67.234 67.234 66.857 0.377 RESID 34 (T): CB 68.863 68.863 68.626 0.236 RESID 34 (T): H 7.960 7.960 8.029 -0.069 RESID 35 (V): N 121.659 121.659 121.071 0.588 RESID 35 (V): HA 3.517 3.517 3.935 -0.418 RESID 35 (V): C 178.265 178.265 177.453 0.812 RESID 35 (V): CA 66.675 66.675 65.647 1.028 RESID 35 (V): CB 31.293 31.293 31.557 -0.264 RESID 35 (V): H 7.358 7.358 8.090 -0.732 RESID 36 (M): N 117.456 117.456 113.164 4.292 RESID 36 (M): C 179.088 179.088 177.177 1.911 RESID 36 (M): CA 60.477 60.477 57.459 3.018 RESID 36 (M): CB 32.443 32.443 33.240 -0.797 RESID 36 (M): H 8.194 8.194 8.036 0.158 RESID 37 (R): CA 59.147 59.147 58.122 1.025 RESID 37 (R): CB 30.350 30.350 30.672 -0.322 RESID 38 (S): HA 4.085 4.085 4.292 -0.207 RESID 38 (S): C 173.788 173.788 174.654 -0.866 RESID 38 (S): CA 61.617 61.617 60.382 1.235 RESID 38 (S): CB 62.943 62.943 63.148 -0.205 RESID 39 (L): N 119.003 119.003 119.920 -0.917 RESID 39 (L): HA 4.494 4.494 4.508 -0.014 RESID 39 (L): C 176.470 176.470 177.527 -1.057 RESID 39 (L): CA 53.679 53.679 53.888 -0.209 RESID 39 (L): CB 41.514 41.514 39.879 1.635 RESID 39 (L): H 7.230 7.230 7.504 -0.274 RESID 40 (G): N 105.026 105.026 107.980 -2.954 RESID 40 (G): C 174.322 174.322 174.033 0.289 RESID 40 (G): CA 46.215 46.215 45.382 0.833 RESID 40 (G): H 7.698 7.698 7.965 -0.267 RESID 41 (Q): N 117.929 117.929 119.609 -1.680 RESID 41 (Q): C 174.557 174.557 174.735 -0.178 RESID 41 (Q): CB 30.844 30.844 30.647 0.197 RESID 41 (Q): H 7.866 7.866 7.571 0.295 RESID 43 (P): HA 4.736 4.736 4.553 0.183 RESID 43 (P): C 177.805 177.805 176.138 1.667 RESID 43 (P): CA 62.505 62.505 63.073 -0.568 RESID 43 (P): CB 32.162 32.162 32.352 -0.190 RESID 44 (T): N 113.167 113.167 113.491 -0.324 RESID 44 (T): HA 4.684 4.684 4.642 0.042 RESID 44 (T): C 175.139 175.139 175.520 -0.381 RESID 44 (T): CA 60.556 60.556 59.389 1.167 RESID 44 (T): CB 71.064 71.064 71.749 -0.685 RESID 44 (T): H 8.798 8.798 7.567 1.231 RESID 45 (E): N 120.673 120.673 121.171 -0.498 RESID 45 (E): HA 3.991 3.991 4.023 -0.032 RESID 45 (E): C 178.940 178.940 178.925 0.015 RESID 45 (E): CA 59.901 59.901 60.305 -0.404 RESID 45 (E): CB 29.029 29.029 28.713 0.316 RESID 45 (E): H 8.812 8.812 8.962 -0.150 RESID 46 (A): N 120.576 120.576 120.661 -0.085 RESID 46 (A): HA 3.967 3.967 4.061 -0.094 RESID 46 (A): C 180.290 180.290 179.772 0.518 RESID 46 (A): CA 54.919 54.919 55.112 -0.193 RESID 46 (A): CB 18.161 18.161 18.268 -0.107 RESID 46 (A): H 8.276 8.276 8.405 -0.129 RESID 47 (E): N 116.104 116.104 118.856 -2.752 RESID 47 (E): HA 4.000 4.000 4.001 -0.001 RESID 47 (E): C 180.224 180.224 179.059 1.165 RESID 47 (E): CA 58.931 58.931 59.082 -0.151 RESID 47 (E): CB 29.989 29.989 29.213 0.776 RESID 47 (E): H 7.425 7.425 7.621 -0.196 RESID 48 (L): N 120.425 120.425 120.094 0.331 RESID 48 (L): HA 4.050 4.050 3.929 0.121 RESID 48 (L): C 178.551 178.551 179.431 -0.880 RESID 48 (L): CA 57.839 57.839 58.203 -0.364 RESID 48 (L): CB 42.569 42.569 41.365 1.204 RESID 48 (L): H 8.121 8.121 8.041 0.080 RESID 49 (Q): N 118.372 118.372 118.444 -0.072 RESID 49 (Q): HA 3.762 3.762 3.875 -0.113 RESID 49 (Q): C 178.567 178.567 178.458 0.109 RESID 49 (Q): CA 58.863 58.863 59.239 -0.376 RESID 49 (Q): CB 28.242 28.242 28.495 -0.253 RESID 49 (Q): H 8.302 8.302 8.218 0.084 RESID 50 (D): N 119.992 119.992 120.478 -0.486 RESID 50 (D): HA 4.360 4.360 4.321 0.039 RESID 50 (D): C 178.600 178.600 178.422 0.178 RESID 50 (D): CA 57.703 57.703 57.451 0.252 RESID 50 (D): CB 40.467 40.467 40.944 -0.477 RESID 50 (D): H 8.150 8.150 8.227 -0.077 RESID 51 (M): N 119.238 119.238 118.884 0.354 RESID 51 (M): HA 3.981 3.981 3.901 0.080 RESID 51 (M): C 179.006 179.006 178.652 0.354 RESID 51 (M): CA 59.443 59.443 60.086 -0.643 RESID 51 (M): CB 33.380 33.380 32.913 0.467 RESID 51 (M): H 7.844 7.844 7.948 -0.104 RESID 52 (I): N 118.161 118.161 118.069 0.092 RESID 52 (I): HA 3.478 3.478 3.686 -0.208 RESID 52 (I): C 177.847 177.847 178.719 -0.872 RESID 52 (I): CA 64.995 64.995 64.536 0.459 RESID 52 (I): CB 37.123 37.123 36.661 0.462 RESID 52 (I): H 7.686 7.686 8.272 -0.586 RESID 53 (N): N 117.884 117.884 118.142 -0.258 RESID 53 (N): HA 4.365 4.365 4.453 -0.088 RESID 53 (N): C 177.515 177.515 177.966 -0.451 RESID 53 (N): CA 56.207 56.207 55.892 0.315 RESID 53 (N): CB 38.078 38.078 38.562 -0.484 RESID 53 (N): H 8.713 8.713 8.496 0.217 RESID 54 (E): N 116.178 116.178 118.276 -2.098 RESID 54 (E): HA 3.989 3.989 4.293 -0.304 RESID 54 (E): C 177.557 177.557 177.326 0.231 RESID 54 (E): CA 58.990 58.990 58.010 0.980 RESID 54 (E): CB 30.463 30.463 30.137 0.326 RESID 54 (E): H 7.530 7.530 8.085 -0.555 RESID 55 (V): N 107.164 107.164 111.757 -4.593 RESID 55 (V): HA 4.522 4.522 4.330 0.192 RESID 55 (V): C 175.602 175.602 174.582 1.020 RESID 55 (V): CA 60.352 60.352 60.613 -0.261 RESID 55 (V): CB 32.603 32.603 31.484 1.119 RESID 55 (V): H 7.175 7.175 7.571 -0.396 RESID 56 (D): N 122.126 122.126 120.856 1.270 RESID 56 (D): HA 4.599 4.599 4.873 -0.274 RESID 56 (D): C 176.182 176.182 175.564 0.618 RESID 56 (D): CA 53.806 53.806 53.348 0.458 RESID 56 (D): CB 40.270 40.270 42.464 -2.194 RESID 56 (D): H 7.569 7.569 7.349 0.220 RESID 57 (A): N 103.782 103.782 128.679 -24.897 RESID 57 (A): HA 4.180 4.180 4.316 -0.136 RESID 57 (A): C 178.584 178.584 178.166 0.418 RESID 57 (A): CA 54.344 54.344 53.230 1.113 RESID 57 (A): CB 19.524 19.524 19.759 -0.235 RESID 57 (A): H 8.515 8.515 8.675 -0.160 RESID 58 (D): N 113.602 113.602 118.331 -4.729 RESID 58 (D): HA 4.586 4.586 4.615 -0.029 RESID 58 (D): C 177.756 177.756 176.937 0.819 RESID 58 (D): CA 52.762 52.762 54.628 -1.866 RESID 58 (D): CB 39.678 39.678 41.560 -1.882 RESID 58 (D): H 8.130 8.130 8.161 -0.031 RESID 59 (G): N 109.195 109.195 109.551 -0.356 RESID 59 (G): C 175.139 175.139 174.347 0.792 RESID 59 (G): CA 47.264 47.264 45.098 2.166 RESID 59 (G): H 7.694 7.694 8.181 -0.487 RESID 60 (N): HA 4.605 4.605 4.856 -0.251 RESID 61 (G): N 113.316 113.316 108.696 4.620 RESID 61 (G): C 173.234 173.234 173.186 0.048 RESID 61 (G): CA 45.698 45.698 46.109 -0.411 RESID 61 (G): H 10.633 10.633 8.536 2.097 RESID 62 (T): N 108.892 108.892 109.448 -0.556 RESID 62 (T): HA 4.736 4.736 5.058 -0.322 RESID 62 (T): C 173.091 173.091 173.139 -0.048 RESID 62 (T): CA 59.617 59.617 59.519 0.098 RESID 62 (T): CB 72.004 72.004 72.403 -0.399 RESID 62 (T): H 7.673 7.673 7.979 -0.306 RESID 63 (I): N 123.324 123.324 123.425 -0.101 RESID 63 (I): HA 5.129 5.129 5.096 0.033 RESID 63 (I): C 175.652 175.652 174.044 1.608 RESID 63 (I): CA 60.486 60.486 58.701 1.785 RESID 63 (I): CB 39.957 39.957 41.242 -1.285 RESID 63 (I): H 8.907 8.907 8.836 0.071 RESID 64 (D): N 128.253 128.253 129.485 -1.232 RESID 64 (D): HA 5.321 5.321 5.139 0.182 RESID 64 (D): C 176.431 176.431 177.393 -0.962 RESID 64 (D): CA 52.331 52.331 53.159 -0.828 RESID 64 (D): CB 42.053 42.053 42.489 -0.435 RESID 64 (D): H 8.864 8.864 9.235 -0.371 RESID 65 (F): N 118.583 118.583 121.704 -3.121 RESID 65 (F): HA 3.860 3.860 4.104 -0.244 RESID 65 (F): C 173.458 173.458 173.992 -0.534 RESID 65 (F): CA 63.799 63.799 61.824 1.975 RESID 65 (F): CB 35.880 35.880 36.396 -0.516 RESID 65 (F): H 8.962 8.962 8.805 0.157 RESID 66 (P): HA 4.118 4.118 3.649 0.469 RESID 66 (P): C 180.038 180.038 178.202 1.836 RESID 66 (P): CA 66.690 66.690 64.534 2.156 RESID 66 (P): CB 30.677 30.677 30.624 0.053 RESID 67 (E): N 118.402 118.402 120.023 -1.621 RESID 67 (E): C 178.737 178.737 178.170 0.567 RESID 67 (E): CA 59.008 59.008 59.281 -0.273 RESID 67 (E): CB 29.685 29.685 29.654 0.031 RESID 67 (E): H 7.953 7.953 7.480 0.473 RESID 68 (F): N 123.421 123.421 121.554 1.867 RESID 68 (F): HA 3.972 3.972 4.108 -0.136 RESID 68 (F): C 177.184 177.184 177.032 0.152 RESID 68 (F): CA 61.338 61.338 61.530 -0.192 RESID 68 (F): CB 39.969 39.969 39.149 0.820 RESID 68 (F): H 8.928 8.928 7.877 1.051 RESID 69 (L): N 119.284 119.284 118.602 0.682 RESID 69 (L): HA 3.335 3.335 3.590 -0.255 RESID 69 (L): C 178.987 178.987 178.416 0.571 RESID 69 (L): CA 57.862 57.862 58.876 -1.014 RESID 69 (L): CB 40.832 40.832 41.634 -0.802 RESID 69 (L): H 8.374 8.374 7.741 0.633 RESID 70 (T): N 116.017 116.017 114.216 1.801 RESID 70 (T): HA 4.338 4.338 3.656 0.682 RESID 70 (T): C 176.169 176.169 175.989 0.180 RESID 70 (T): CA 66.700 66.700 66.561 0.139 RESID 70 (T): CB 68.379 68.379 68.588 -0.210 RESID 70 (T): H 7.493 7.493 7.311 0.182 RESID 71 (M): N 121.915 121.915 121.998 -0.083 RESID 71 (M): HA 3.718 3.718 4.013 -0.295 RESID 71 (M): C 178.190 178.190 178.288 -0.098 RESID 71 (M): CA 59.335 59.335 58.452 0.883 RESID 71 (M): CB 33.894 33.894 32.344 1.550 RESID 71 (M): H 7.924 7.924 7.779 0.145 RESID 72 (M): N 116.973 116.973 115.660 1.313 RESID 72 (M): HA 3.968 3.968 4.162 -0.194 RESID 72 (M): C 178.211 178.211 178.146 0.065 RESID 72 (M): CA 56.059 56.059 58.375 -2.316 RESID 72 (M): CB 31.639 31.639 31.692 -0.052 RESID 72 (M): H 8.276 8.276 7.838 0.438 RESID 73 (A): N 122.499 122.499 123.494 -0.995 RESID 73 (A): HA 3.950 3.950 3.946 0.004 RESID 73 (A): C 180.231 180.231 179.678 0.553 RESID 73 (A): CA 54.953 54.953 54.858 0.096 RESID 73 (A): CB 18.032 18.032 17.644 0.388 RESID 73 (A): H 8.240 8.240 8.326 -0.086 RESID 74 (R): N 116.098 116.098 118.921 -2.823 RESID 74 (R): HA 3.992 3.992 4.024 -0.032 RESID 74 (R): C 178.567 178.567 178.462 0.105 RESID 74 (R): CA 58.825 58.825 58.401 0.424 RESID 74 (R): CB 30.075 30.075 29.910 0.165 RESID 74 (R): H 7.420 7.420 7.799 -0.379 RESID 75 (K): N 119.046 119.046 120.922 -1.876 RESID 75 (K): HA 4.043 4.043 4.080 -0.037 RESID 75 (K): C 179.045 179.045 178.853 0.192 RESID 75 (K): CA 57.889 57.889 58.440 -0.551 RESID 75 (K): CB 31.766 31.766 31.904 -0.138 RESID 75 (K): H 7.862 7.862 8.092 -0.230 RESID 76 (M): N 116.772 116.772 117.210 -0.438 RESID 76 (M): H 8.099 8.099 8.031 0.068 RESID 78 (D): HA 4.634 4.634 4.795 -0.161 RESID 78 (D): C 176.395 176.395 176.769 -0.374 RESID 78 (D): CA 54.644 54.644 53.109 1.535 RESID 78 (D): CB 41.474 41.474 41.308 0.166 RESID 79 (T): N 113.904 113.904 115.578 -1.674 RESID 79 (T): HA 4.215 4.215 4.071 0.144 RESID 79 (T): C 174.204 174.204 175.171 -0.967 RESID 79 (T): CA 62.264 62.264 63.737 -1.473 RESID 79 (T): CB 69.884 69.884 69.034 0.850 RESID 79 (T): H 8.039 8.039 8.409 -0.370 RESID 80 (D): N 123.572 123.572 124.236 -0.664 RESID 80 (D): HA 4.720 4.720 4.810 -0.090 RESID 80 (D): C 176.221 176.221 176.499 -0.278 RESID 80 (D): CA 54.315 54.315 54.677 -0.362 RESID 80 (D): CB 41.427 41.427 39.498 1.929 RESID 80 (D): H 8.441 8.441 7.983 0.458 RESID 81 (S): N 117.879 117.879 118.583 -0.704 RESID 81 (S): HA 3.925 3.925 4.499 -0.574 RESID 81 (S): C 175.264 175.264 175.225 0.039 RESID 81 (S): CA 58.860 58.860 59.136 -0.276 RESID 81 (S): CB 63.790 63.790 63.727 0.063 RESID 81 (S): H 8.503 8.503 8.130 0.373 RESID 82 (E): N 123.206 123.206 122.195 1.011 RESID 82 (E): HA 4.058 4.058 3.937 0.121 RESID 82 (E): C 178.378 178.378 177.988 0.390 RESID 82 (E): CA 59.586 59.586 60.397 -0.811 RESID 82 (E): CB 29.603 29.603 28.977 0.626 RESID 82 (E): H 8.563 8.563 8.639 -0.076 RESID 83 (E): N 119.262 119.262 119.471 -0.209 RESID 83 (E): HA 3.957 3.957 3.859 0.098 RESID 83 (E): C 178.606 178.606 178.420 0.186 RESID 83 (E): CA 59.669 59.669 60.024 -0.355 RESID 83 (E): CB 29.355 29.355 29.476 -0.121 RESID 83 (E): H 7.728 7.728 8.463 -0.735 RESID 84 (E): N 118.432 118.432 119.177 -0.745 RESID 84 (E): HA 4.107 4.107 4.009 0.098 RESID 84 (E): C 179.436 179.436 179.183 0.253 RESID 84 (E): CA 59.503 59.503 59.252 0.251 RESID 84 (E): CB 29.107 29.107 29.472 -0.365 RESID 84 (E): H 8.346 8.346 8.249 0.097 RESID 85 (I): N 120.925 120.925 120.417 0.508 RESID 85 (I): HA 3.748 3.748 3.744 0.004 RESID 85 (I): C 177.661 177.661 178.009 -0.348 RESID 85 (I): CA 65.490 65.490 65.639 -0.149 RESID 85 (I): CB 37.431 37.431 37.703 -0.272 RESID 85 (I): H 7.821 7.821 8.296 -0.475 RESID 86 (R): N 121.916 121.916 118.605 3.311 RESID 86 (R): HA 4.136 4.136 3.695 0.441 RESID 86 (R): C 179.208 179.208 178.932 0.276 RESID 86 (R): CA 60.371 60.371 59.446 0.925 RESID 86 (R): CB 30.098 30.098 29.728 0.370 RESID 86 (R): H 8.432 8.432 8.137 0.295 RESID 87 (E): N 118.261 118.261 118.546 -0.285 RESID 87 (E): HA 4.112 4.112 3.923 0.189 RESID 87 (E): C 178.516 178.516 178.624 -0.108 RESID 87 (E): CA 59.025 59.025 59.175 -0.149 RESID 87 (E): CB 29.170 29.170 29.132 0.038 RESID 87 (E): H 8.225 8.225 8.052 0.173 RESID 88 (A): N 121.009 121.009 122.616 -1.607 RESID 88 (A): HA 3.827 3.827 3.475 0.352 RESID 88 (A): C 177.947 177.947 178.074 -0.127 RESID 88 (A): CA 54.861 54.861 54.842 0.019 RESID 88 (A): CB 17.955 17.955 18.232 -0.277 RESID 88 (A): H 7.789 7.789 7.986 -0.197 RESID 89 (F): N 117.164 117.164 118.442 -1.278 RESID 89 (F): C 176.134 176.134 177.306 -1.172 RESID 89 (F): CA 62.650 62.650 60.418 2.232 RESID 89 (F): CB 38.893 38.893 38.943 -0.050 RESID 89 (F): H 8.337 8.337 7.414 0.923 RESID 90 (R): N 114.900 114.900 117.500 -2.600 RESID 90 (R): HA 3.914 3.914 3.940 -0.026 RESID 90 (R): C 178.296 178.296 177.412 0.884 RESID 90 (R): CA 59.079 59.079 57.729 1.350 RESID 90 (R): CB 30.093 30.093 30.152 -0.059 RESID 90 (R): H 7.681 7.681 7.756 -0.075 RESID 91 (V): N 116.927 116.927 115.528 1.399 RESID 91 (V): HA 3.607 3.607 3.902 -0.295 RESID 91 (V): C 177.964 177.964 177.323 0.641 RESID 91 (V): CA 64.960 64.960 63.743 1.217 RESID 91 (V): CB 31.619 31.619 31.131 0.488 RESID 91 (V): H 7.405 7.405 7.501 -0.096 RESID 92 (F): N 119.026 119.026 117.629 1.397 RESID 92 (F): HA 4.362 4.362 4.330 0.032 RESID 92 (F): C 177.639 177.639 176.192 1.447 RESID 92 (F): CA 57.721 57.721 58.451 -0.730 RESID 92 (F): CB 38.427 38.427 38.753 -0.326 RESID 92 (F): H 7.886 7.886 7.478 0.408 RESID 93 (D): N 118.238 118.238 118.870 -0.632 RESID 93 (D): HA 4.462 4.462 4.865 -0.403 RESID 93 (D): C 176.979 176.979 176.532 0.447 RESID 93 (D): CA 52.148 52.148 52.800 -0.652 RESID 93 (D): CB 38.149 38.149 39.619 -1.470 RESID 93 (D): H 8.009 8.009 7.389 0.620 RESID 94 (K): N 125.792 125.792 124.747 1.045 RESID 94 (K): C 178.213 178.213 177.518 0.695 RESID 94 (K): CA 59.318 59.318 58.991 0.327 RESID 94 (K): CB 31.028 31.028 32.647 -1.619 RESID 94 (K): H 7.428 7.428 7.950 -0.522 RESID 95 (D): N 113.833 113.833 116.898 -3.065 RESID 95 (D): C 177.718 177.718 176.753 0.965 RESID 95 (D): CA 52.945 52.945 54.286 -1.341 RESID 95 (D): CB 39.743 39.743 40.522 -0.779 RESID 95 (D): H 8.159 8.159 8.414 -0.255 RESID 96 (G): N 109.414 109.414 108.142 1.272 RESID 96 (G): C 175.093 175.093 175.064 0.029 RESID 96 (G): CA 47.254 47.254 46.097 1.157 RESID 96 (G): H 7.848 7.848 8.237 -0.389 RESID 97 (N): N 119.590 119.590 117.313 2.277 RESID 97 (N): HA 4.612 4.612 4.517 0.095 RESID 97 (N): C 175.937 175.937 176.364 -0.427 RESID 97 (N): CA 52.888 52.888 53.217 -0.329 RESID 97 (N): CB 38.320 38.320 38.860 -0.540 RESID 97 (N): H 8.338 8.338 8.340 -0.002 RESID 98 (G): N 112.940 112.940 108.128 4.812 RESID 98 (G): C 172.429 172.429 172.495 -0.066 RESID 98 (G): CA 45.092 45.092 45.009 0.083 RESID 98 (G): H 10.695 10.695 8.960 1.735 RESID 99 (Y): N 115.544 115.544 118.075 -2.531 RESID 99 (Y): HA 5.087 5.087 5.365 -0.278 RESID 99 (Y): C 174.859 174.859 174.911 -0.052 RESID 99 (Y): CA 56.018 56.018 56.910 -0.892 RESID 99 (Y): CB 43.353 43.353 41.837 1.516 RESID 99 (Y): H 7.597 7.597 7.914 -0.317 RESID 100 (I): N 127.078 127.078 124.296 2.782 RESID 100 (I): HA 4.789 4.789 4.671 0.118 RESID 100 (I): C 175.387 175.387 176.177 -0.790 RESID 100 (I): CA 61.006 61.006 61.327 -0.321 RESID 100 (I): CB 38.790 38.790 39.927 -1.137 RESID 100 (I): H 10.267 10.267 9.397 0.870 RESID 101 (S): N 124.102 124.102 122.040 2.062 RESID 101 (S): HA 4.417 4.417 5.317 -0.900 RESID 101 (S): C 175.360 175.360 175.217 0.143 RESID 101 (S): CA 56.036 56.036 56.464 -0.428 RESID 101 (S): CB 66.896 66.896 66.421 0.475 RESID 101 (S): H 8.985 8.985 7.867 1.118 RESID 102 (A): N 122.780 122.780 123.987 -1.207 RESID 102 (A): HA 3.744 3.744 4.048 -0.304 RESID 102 (A): C 179.175 179.175 178.635 0.540 RESID 102 (A): CA 56.290 56.290 55.229 1.061 RESID 102 (A): CB 18.027 18.027 18.309 -0.282 RESID 102 (A): H 9.269 9.269 9.157 0.112 RESID 103 (A): N 118.513 118.513 121.816 -3.303 RESID 103 (A): HA 4.011 4.011 3.905 0.106 RESID 103 (A): C 181.521 181.521 178.889 2.632 RESID 103 (A): CA 55.354 55.354 55.365 -0.011 RESID 103 (A): CB 18.291 18.291 18.280 0.011 RESID 103 (A): H 8.321 8.321 8.331 -0.010 RESID 104 (E): N 119.550 119.550 118.823 0.727 RESID 104 (E): HA 4.006 4.006 3.912 0.094 RESID 104 (E): C 179.750 179.750 178.642 1.108 RESID 104 (E): CA 59.169 59.169 58.524 0.645 RESID 104 (E): CB 29.215 29.215 28.590 0.625 RESID 104 (E): H 7.867 7.867 7.992 -0.125 RESID 105 (L): N 122.688 122.688 121.698 0.990 RESID 105 (L): HA 3.918 3.918 3.855 0.063 RESID 105 (L): C 178.233 178.233 178.838 -0.605 RESID 105 (L): CA 57.734 57.734 58.075 -0.341 RESID 105 (L): CB 42.020 42.020 41.692 0.328 RESID 105 (L): H 8.746 8.746 8.105 0.641 RESID 106 (R): N 118.835 118.835 117.727 1.108 RESID 106 (R): HA 3.650 3.650 3.787 -0.137 RESID 106 (R): C 178.742 178.742 178.829 -0.087 RESID 106 (R): CA 59.963 59.963 59.992 -0.029 RESID 106 (R): CB 30.046 30.046 30.065 -0.019 RESID 106 (R): H 8.684 8.684 7.882 0.802 RESID 107 (H): N 119.258 119.258 118.726 0.532 RESID 107 (H): HA 4.267 4.267 4.299 -0.032 RESID 107 (H): C 177.244 177.244 178.070 -0.826 RESID 107 (H): CA 60.152 60.152 59.201 0.951 RESID 107 (H): CB 30.575 30.575 30.027 0.548 RESID 107 (H): H 7.691 7.691 8.316 -0.625 RESID 108 (V): N 118.996 118.996 121.026 -2.030 RESID 108 (V): HA 3.438 3.438 3.789 -0.351 RESID 108 (V): C 177.998 177.998 178.194 -0.196 RESID 108 (V): CA 66.431 66.431 66.710 -0.279 RESID 108 (V): CB 31.424 31.424 31.693 -0.269 RESID 108 (V): H 7.599 7.599 8.337 -0.738 RESID 109 (M): N 114.880 114.880 117.860 -2.980 RESID 109 (M): C 179.119 179.119 178.797 0.322 RESID 109 (M): CA 56.979 56.979 57.296 -0.317 RESID 109 (M): CB 29.253 29.253 31.477 -2.224 RESID 109 (M): H 7.911 7.911 8.201 -0.290 RESID 110 (T): N 116.943 116.943 114.152 2.791 RESID 110 (T): HA 4.229 4.229 4.073 0.156 RESID 110 (T): C 178.506 178.506 176.641 1.865 RESID 110 (T): CA 66.573 66.573 65.010 1.563 RESID 110 (T): CB 68.575 68.575 68.559 0.016 RESID 110 (T): H 8.353 8.353 8.050 0.303 RESID 111 (N): N 123.829 123.829 119.554 4.275 RESID 111 (N): HA 4.362 4.362 4.377 -0.015 RESID 111 (N): C 177.197 177.197 177.317 -0.120 RESID 111 (N): CA 55.959 55.959 55.865 0.094 RESID 111 (N): CB 37.223 37.223 38.564 -1.341 RESID 111 (N): H 8.053 8.053 7.877 0.176 RESID 112 (L): N 119.036 119.036 116.460 2.576 RESID 112 (L): HA 4.170 4.170 4.157 0.013 RESID 112 (L): C 176.377 176.377 177.184 -0.807 RESID 112 (L): CA 55.505 55.505 56.424 -0.919 RESID 112 (L): CB 42.360 42.360 42.640 -0.280 RESID 112 (L): H 7.794 7.794 7.613 0.181 RESID 113 (G): N 106.045 106.045 104.979 1.066 RESID 113 (G): C 174.248 174.248 174.269 -0.021 RESID 113 (G): CA 45.307 45.307 44.536 0.771 RESID 113 (G): H 7.741 7.741 7.633 0.108 RESID 114 (E): N 120.556 120.556 120.820 -0.264 RESID 114 (E): HA 4.310 4.310 4.056 0.254 RESID 114 (E): C 174.993 174.993 176.058 -1.065 RESID 114 (E): CA 54.637 54.637 56.740 -2.103 RESID 114 (E): CB 31.217 31.217 29.737 1.480 RESID 114 (E): H 7.980 7.980 7.874 0.106 RESID 115 (K): N 124.986 124.986 126.699 -1.713 RESID 115 (K): HA 4.334 4.334 4.232 0.102 RESID 115 (K): C 175.285 175.285 176.067 -0.782 RESID 115 (K): CA 55.581 55.581 56.339 -0.758 RESID 115 (K): CB 31.973 31.973 32.184 -0.211 RESID 115 (K): H 8.613 8.613 8.343 0.270 RESID 116 (L): N 125.243 125.243 123.091 2.152 RESID 116 (L): HA 4.688 4.688 4.850 -0.162 RESID 116 (L): C 178.365 178.365 176.451 1.914 RESID 116 (L): CA 54.348 54.348 53.174 1.174 RESID 116 (L): CB 44.289 44.289 42.739 1.550 RESID 116 (L): H 8.066 8.066 8.164 -0.098 RESID 117 (T): N 114.324 114.324 112.976 1.348 RESID 117 (T): HA 4.713 4.713 4.552 0.161 RESID 117 (T): C 175.539 175.539 174.738 0.801 RESID 117 (T): CA 60.756 60.756 60.158 0.598 RESID 117 (T): CB 71.144 71.144 71.230 -0.086 RESID 117 (T): H 9.228 9.228 7.974 1.254 RESID 118 (D): N 121.016 121.016 123.842 -2.826 RESID 118 (D): HA 4.155 4.155 4.327 -0.172 RESID 118 (D): H 8.919 8.919 8.762 0.157 RESID 119 (E): N 121.016 121.016 119.238 1.778 RESID 119 (E): C 179.204 179.204 178.620 0.584 RESID 119 (E): CA 58.070 58.070 59.446 -1.376 RESID 119 (E): CB 29.044 29.044 29.542 -0.498 RESID 119 (E): H 8.919 8.919 7.711 1.208 RESID 120 (E): N 120.566 120.566 119.773 0.793 RESID 120 (E): HA 4.001 4.001 3.905 0.096 RESID 120 (E): C 180.329 180.329 178.876 1.453 RESID 120 (E): CA 59.091 59.091 59.517 -0.426 RESID 120 (E): CB 30.638 30.638 29.563 1.075 RESID 120 (E): H 7.732 7.732 7.497 0.235 RESID 121 (V): N 121.875 121.875 118.759 3.116 RESID 121 (V): HA 3.465 3.465 3.557 -0.092 RESID 121 (V): C 177.477 177.477 177.796 -0.319 RESID 121 (V): CA 67.171 67.171 65.976 1.195 RESID 121 (V): CB 31.434 31.434 31.064 0.370 RESID 121 (V): H 8.104 8.104 7.447 0.657 RESID 122 (D): N 120.566 120.566 119.698 0.868 RESID 122 (D): HA 4.335 4.335 4.243 0.092 RESID 122 (D): C 179.298 179.298 178.379 0.919 RESID 122 (D): CA 57.839 57.839 57.779 0.060 RESID 122 (D): CB 40.312 40.312 40.890 -0.578 RESID 122 (D): H 8.089 8.089 8.209 -0.120 RESID 123 (E): N 119.821 119.821 118.804 1.017 RESID 123 (E): HA 4.049 4.049 4.016 0.033 RESID 123 (E): C 178.749 178.749 179.087 -0.338 RESID 123 (E): CA 59.318 59.318 58.962 0.355 RESID 123 (E): CB 29.386 29.386 29.436 -0.050 RESID 123 (E): H 8.105 8.105 8.250 -0.145 RESID 124 (M): N 119.288 119.288 120.204 -0.916 RESID 124 (M): C 180.865 180.865 178.836 2.029 RESID 124 (M): CA 60.684 60.684 59.398 1.286 RESID 124 (M): CB 33.141 33.141 32.503 0.638 RESID 124 (M): H 7.726 7.726 8.053 -0.327 RESID 125 (I): HA 3.729 3.729 3.981 -0.252 RESID 125 (I): C 177.341 177.341 177.845 -0.504 RESID 125 (I): CA 63.801 63.801 63.917 -0.116 RESID 125 (I): CB 35.565 35.565 37.130 -1.565 RESID 126 (R): N 118.555 118.555 119.230 -0.675 RESID 126 (R): C 179.164 179.164 177.824 1.340 RESID 126 (R): CA 59.924 59.924 59.247 0.677 RESID 126 (R): CB 29.865 29.865 29.911 -0.046 RESID 126 (R): H 8.380 8.380 8.154 0.226 RESID 127 (E): HA 3.925 3.925 4.382 -0.457 RESID 127 (E): CA 59.057 59.057 57.780 1.277 RESID 127 (E): CB 30.828 30.828 30.354 0.474 RESID 128 (A): N 116.764 116.764 120.225 -3.461 RESID 128 (A): HA 4.417 4.417 4.205 0.212 RESID 128 (A): C 177.885 177.885 176.675 1.210 RESID 128 (A): CA 51.955 51.955 52.630 -0.674 RESID 128 (A): CB 22.567 22.567 19.705 2.862 RESID 128 (A): H 7.152 7.152 7.769 -0.617 RESID 129 (D): N 117.762 117.762 117.651 0.111 RESID 129 (D): HA 4.477 4.477 5.311 -0.834 RESID 129 (D): C 175.935 175.935 176.527 -0.592 RESID 129 (D): CA 54.515 54.515 52.176 2.339 RESID 129 (D): CB 40.745 40.745 41.513 -0.768 RESID 129 (D): H 8.007 8.007 7.767 0.240 RESID 130 (I): N 128.249 128.249 125.571 2.678 RESID 130 (I): HA 3.864 3.864 3.788 0.076 RESID 130 (I): C 177.764 177.764 177.373 0.391 RESID 130 (I): CA 63.548 63.548 64.302 -0.754 RESID 130 (I): CB 38.648 38.648 38.329 0.319 RESID 130 (I): H 8.412 8.412 8.624 -0.212 RESID 131 (D): N 116.430 116.430 116.857 -0.427 RESID 131 (D): HA 4.534 4.534 4.614 -0.080 RESID 131 (D): C 178.313 178.313 176.675 1.638 RESID 131 (D): CA 53.884 53.884 54.684 -0.800 RESID 131 (D): CB 39.962 39.962 40.739 -0.777 RESID 131 (D): H 8.254 8.254 8.236 0.018 RESID 132 (G): N 108.460 108.460 108.338 0.122 RESID 132 (G): C 175.211 175.211 174.790 0.421 RESID 132 (G): CA 47.603 47.603 46.141 1.462 RESID 132 (G): H 7.547 7.547 8.137 -0.590 RESID 133 (D): N 120.909 120.909 119.376 1.533 RESID 133 (D): HA 4.463 4.463 4.549 -0.086 RESID 133 (D): C 177.691 177.691 177.669 0.022 RESID 133 (D): CA 53.814 53.814 52.695 1.119 RESID 133 (D): CB 40.298 40.298 39.948 0.350 RESID 133 (D): H 8.339 8.339 8.332 0.007 RESID 134 (G): N 112.704 112.704 107.609 5.095 RESID 134 (G): C 172.722 172.722 173.716 -0.994 RESID 134 (G): CA 46.037 46.037 45.557 0.480 RESID 134 (G): H 10.396 10.396 7.881 2.515 RESID 135 (Q): N 114.799 114.799 118.221 -3.422 RESID 135 (Q): HA 4.864 4.864 5.299 -0.435 RESID 135 (Q): C 174.760 174.760 175.334 -0.574 RESID 135 (Q): CA 53.321 53.321 53.953 -0.632 RESID 135 (Q): CB 32.065 32.065 32.489 -0.424 RESID 135 (Q): H 7.975 7.975 8.569 -0.594 RESID 136 (V): N 125.364 125.364 125.303 0.061 RESID 136 (V): HA 5.208 5.208 4.605 0.603 RESID 136 (V): C 175.831 175.831 175.259 0.572 RESID 136 (V): CA 61.817 61.817 61.421 0.396 RESID 136 (V): CB 33.674 33.674 33.156 0.518 RESID 136 (V): H 9.169 9.169 9.235 -0.066 RESID 137 (N): N 129.155 129.155 125.370 3.785 RESID 137 (N): C 174.737 174.737 175.703 -0.966 RESID 137 (N): CA 51.351 51.351 51.277 0.074 RESID 137 (N): CB 38.323 38.323 41.885 -3.562 RESID 137 (N): H 9.652 9.652 8.781 0.871 RESID 138 (Y): N 118.504 118.504 122.470 -3.966 RESID 138 (Y): HA 3.279 3.279 3.492 -0.213 RESID 138 (Y): C 176.174 176.174 177.429 -1.255 RESID 138 (Y): CA 62.574 62.574 61.130 1.444 RESID 138 (Y): CB 37.730 37.730 38.050 -0.320 RESID 138 (Y): H 8.460 8.460 8.758 -0.298 RESID 139 (E): N 118.644 118.644 116.303 2.341 RESID 139 (E): HA 3.548 3.548 3.651 -0.103 RESID 139 (E): C 180.265 180.265 179.032 1.233 RESID 139 (E): CA 60.486 60.486 59.489 0.997 RESID 139 (E): CB 28.991 28.991 28.780 0.211 RESID 139 (E): H 8.136 8.136 8.084 0.052 RESID 140 (E): N 120.030 120.030 118.120 1.910 RESID 140 (E): HA 3.888 3.888 4.082 -0.194 RESID 140 (E): C 179.627 179.627 178.436 1.191 RESID 140 (E): CA 58.677 58.677 57.971 0.706 RESID 140 (E): CB 29.727 29.727 29.470 0.257 RESID 140 (E): H 8.798 8.798 7.407 1.391 RESID 141 (F): N 123.154 123.154 121.574 1.580 RESID 141 (F): HA 3.697 3.697 3.890 -0.193 RESID 141 (F): C 176.952 176.952 178.089 -1.137 RESID 141 (F): CA 62.052 62.052 60.881 1.171 RESID 141 (F): CB 40.131 40.131 39.625 0.506 RESID 141 (F): H 8.633 8.633 8.015 0.618 RESID 142 (V): N 120.046 120.046 116.058 3.988 RESID 142 (V): HA 2.956 2.956 3.591 -0.635 RESID 142 (V): C 179.627 179.627 177.420 2.207 RESID 142 (V): CA 67.243 67.243 65.609 1.634 RESID 142 (V): CB 31.140 31.140 31.075 0.065 RESID 142 (V): H 8.894 8.894 8.247 0.647 RESID 143 (Q): N 118.996 118.996 120.530 -1.534 RESID 143 (Q): HA 3.776 3.776 3.994 -0.218 RESID 143 (Q): C 178.443 178.443 177.983 0.460 RESID 143 (Q): CA 59.129 59.129 58.186 0.943 RESID 143 (Q): CB 27.743 27.743 28.300 -0.557 RESID 143 (Q): H 7.627 7.627 7.761 -0.134 RESID 144 (M): N 116.361 116.361 117.819 -1.458 RESID 144 (M): HA 4.169 4.169 4.121 0.048 RESID 144 (M): C 178.418 178.418 176.978 1.440 RESID 144 (M): CA 56.137 56.137 57.667 -1.530 RESID 144 (M): CB 31.095 31.095 32.491 -1.396 RESID 144 (M): H 7.179 7.179 7.331 -0.152 RESID 145 (M): N 115.373 115.373 117.029 -1.656 RESID 145 (M): HA 4.334 4.334 4.542 -0.208 RESID 145 (M): C 177.217 177.217 175.705 1.512 RESID 145 (M): CA 55.296 55.296 55.188 0.108 RESID 145 (M): CB 34.458 34.458 33.693 0.765 RESID 145 (M): H 7.776 7.776 7.644 0.132 RESID 146 (T): N 107.988 107.988 111.441 -3.453 RESID 146 (T): HA 4.239 4.239 4.485 -0.246 RESID 146 (T): C 175.378 175.378 174.903 0.475 RESID 146 (T): CA 61.625 61.625 61.475 0.150 RESID 146 (T): CB 70.817 70.817 68.738 2.079 RESID 146 (T): H 7.736 7.736 7.666 0.070 RESID 147 (G): N 110.157 110.157 110.201 -0.044 RESID 147 (G): C 174.046 174.046 174.139 -0.093 RESID 147 (G): CA 45.544 45.544 44.696 0.848 RESID 147 (G): H 7.793 7.793 8.191 -0.398 RESID 150 (T): HA 4.239 4.239 4.386 -0.147 RESID 150 (T): C 174.397 174.397 174.651 -0.254 RESID 150 (T): CA 61.260 61.260 61.583 -0.323 RESID 150 (T): CB 70.358 70.358 69.543 0.815 RESID 151 (A): N 126.304 126.304 123.683 2.621 RESID 151 (A): HA 4.288 4.288 4.710 -0.422 RESID 151 (A): C 177.678 177.678 177.713 -0.035 RESID 151 (A): CA 52.148 52.148 51.298 0.850 RESID 151 (A): CB 19.419 19.419 20.084 -0.665 RESID 151 (A): H 8.618 8.618 7.315 1.303 RESID 152 (A): N 123.861 123.861 120.960 2.901 RESID 152 (A): HA 4.118 4.118 4.368 -0.250 RESID 152 (A): C 178.823 178.823 178.246 0.577 RESID 152 (A): CA 53.494 53.494 51.451 2.043 RESID 152 (A): CB 18.757 18.757 18.285 0.472 RESID 152 (A): H 8.354 8.354 8.756 -0.402 RESID 153 (G): N 109.984 109.984 107.411 2.573 RESID 153 (G): C 174.389 174.389 175.627 -1.238 RESID 153 (G): CA 45.131 45.131 47.168 -2.037 RESID 153 (G): H 9.028 9.028 8.253 0.775 RESID 154 (S): N 113.934 113.934 118.241 -4.307 RESID 154 (S): HA 4.255 4.255 3.974 0.281 RESID 154 (S): C 177.929 177.929 176.885 1.044 RESID 154 (S): CA 59.379 59.379 61.872 -2.493 RESID 154 (S): CB 64.090 64.090 62.726 1.364 RESID 154 (S): H 7.962 7.962 8.143 -0.181 RESID 155 (G): N 115.337 115.337 109.069 6.268 RESID 155 (G): C 175.891 175.891 175.439 0.452 RESID 155 (G): CA 47.646 47.646 46.686 0.960 RESID 155 (G): H 9.451 9.451 7.700 1.751 RESID 156 (W): N 119.600 119.600 122.193 -2.593 RESID 156 (W): HA 4.271 4.271 4.297 -0.026 RESID 156 (W): C 178.947 178.947 179.142 -0.195 RESID 156 (W): CA 60.164 60.164 60.310 -0.146 RESID 156 (W): CB 29.603 29.603 29.002 0.601 RESID 156 (W): H 8.542 8.542 7.323 1.219 RESID 157 (R): N 118.583 118.583 119.220 -0.637 RESID 157 (R): HA 3.982 3.982 4.015 -0.033 RESID 157 (R): C 177.894 177.894 178.373 -0.479 RESID 157 (R): CA 59.338 59.338 60.099 -0.761 RESID 157 (R): CB 30.057 30.057 30.026 0.031 RESID 157 (R): H 7.747 7.747 8.458 -0.711 RESID 158 (K): N 117.033 117.033 121.382 -4.349 RESID 158 (K): HA 3.943 3.943 4.247 -0.304 RESID 158 (K): C 176.973 176.973 178.922 -1.949 RESID 158 (K): CA 60.374 60.374 59.645 0.729 RESID 158 (K): CB 32.291 32.291 32.473 -0.182 RESID 158 (K): H 7.529 7.529 8.024 -0.495 RESID 159 (I): N 116.553 116.553 120.109 -3.556 RESID 159 (I): HA 3.544 3.544 3.782 -0.238 RESID 159 (I): C 176.894 176.894 177.554 -0.660 RESID 159 (I): CA 65.516 65.516 64.967 0.549 RESID 159 (I): CB 37.804 37.804 37.956 -0.152 RESID 159 (I): H 7.348 7.348 8.258 -0.910 RESID 160 (K): N 119.278 119.278 120.338 -1.060 RESID 160 (K): HA 4.039 4.039 4.346 -0.307 RESID 160 (K): C 178.566 178.566 179.237 -0.671 RESID 160 (K): CA 60.374 60.374 59.914 0.460 RESID 160 (K): CB 32.818 32.818 32.622 0.196 RESID 160 (K): H 8.225 8.225 8.108 0.117 RESID 161 (L): N 117.056 117.056 119.523 -2.467 RESID 161 (L): HA 4.060 4.060 4.101 -0.041 RESID 161 (L): C 178.977 178.977 178.959 0.018 RESID 161 (L): CA 58.024 58.024 57.876 0.148 RESID 161 (L): CB 41.982 41.982 41.916 0.066 RESID 161 (L): H 8.057 8.057 8.350 -0.293 RESID 162 (A): N 121.814 121.814 122.023 -0.209 RESID 162 (A): HA 4.092 4.092 4.081 0.011 RESID 162 (A): C 178.374 178.374 179.584 -1.210 RESID 162 (A): CA 55.790 55.790 55.171 0.619 RESID 162 (A): CB 18.325 18.325 18.765 -0.439 RESID 162 (A): H 8.170 8.170 8.186 -0.016 RESID 163 (V): N 115.449 115.449 115.837 -0.388 RESID 163 (V): HA 3.618 3.618 3.787 -0.169 RESID 163 (V): C 178.362 178.362 177.601 0.761 RESID 163 (V): CA 66.272 66.272 65.860 0.412 RESID 163 (V): CB 32.037 32.037 31.413 0.624 RESID 163 (V): H 8.499 8.499 8.197 0.302 RESID 164 (R): N 115.775 115.775 119.737 -3.962 RESID 164 (R): HA 4.197 4.197 4.336 -0.139 RESID 164 (R): C 178.938 178.938 178.676 0.262 RESID 164 (R): CA 57.683 57.683 58.922 -1.239 RESID 164 (R): CB 29.834 29.834 29.927 -0.093 RESID 164 (R): H 8.165 8.165 8.488 -0.323 RESID 165 (G): N 105.570 105.570 107.668 -2.098 RESID 165 (G): C 173.134 173.134 174.804 -1.670 RESID 165 (G): CA 46.742 46.742 45.882 0.860 RESID 165 (G): H 8.455 8.455 8.048 0.407 RESID 166 (A): N 120.648 120.648 122.407 -1.759 RESID 166 (A): HA 4.342 4.342 4.192 0.150 RESID 166 (A): C 176.155 176.155 178.260 -2.105 RESID 166 (A): CA 51.773 51.773 53.749 -1.976 RESID 166 (A): CB 19.478 19.478 19.215 0.263 RESID 166 (A): H 7.826 7.826 7.901 -0.075 RESID 167 (Q): N 117.315 117.315 115.477 1.838 RESID 167 (Q): HA 4.277 4.277 4.357 -0.080 RESID 167 (Q): C 175.571 175.571 176.498 -0.927 RESID 167 (Q): CA 55.927 55.927 55.708 0.219 RESID 167 (Q): CB 30.185 30.185 30.144 0.041 RESID 167 (Q): H 7.498 7.498 7.589 -0.091 RESID 168 (A): N 126.706 126.706 125.812 0.894 RESID 168 (A): HA 4.279 4.279 4.166 0.113 RESID 168 (A): C 177.227 177.227 177.037 0.190 RESID 168 (A): CA 52.066 52.066 53.206 -1.140 RESID 168 (A): CB 19.706 19.706 19.476 0.230 RESID 168 (A): H 8.534 8.534 7.584 0.950 N HA C CA CB H RESID 10 (A): -1.530 0.035 1.365 0.228 0.102 -0.490 RESID 11 (E): 0.315 0.215 0.437 0.837 0.336 0.015 RESID 12 (F): 0.670 0.441 0.573 -0.924 -0.240 0.988 RESID 13 (K): 3.523 -0.065 0.247 0.268 -0.222 0.366 RESID 14 (E): 1.677 -0.074 0.962 0.393 -0.177 -0.301 RESID 15 (A): -0.813 0.006 -1.453 -0.217 -0.105 -0.003 RESID 16 (F): 1.292 -0.253 0.207 1.469 -0.567 0.378 RESID 17 (S): -3.909 0.043 -2.379 -0.516 0.127 -0.591 RESID 18 (L): 2.563 -0.179 -0.034 0.149 0.011 -0.584 RESID 19 (F): -3.022 ----- 1.793 0.837 1.464 -0.077 RESID 22 (D): ----- -0.014 ----- -0.724 -0.411 ----- RESID 23 (G): -0.776 ----- -0.164 1.340 ----- -0.306 RESID 24 (D): 0.792 0.011 -0.385 -0.071 -0.563 0.224 RESID 25 (G): 3.973 ----- 0.275 0.378 ----- 2.393 RESID 26 (T): -0.239 0.361 0.099 -1.787 1.188 0.446 RESID 27 (I): 3.159 0.141 0.959 0.837 -1.715 0.898 RESID 28 (T): -5.038 -0.068 0.222 -1.591 1.917 -0.507 RESID 29 (T): -5.462 0.330 1.191 -0.916 -0.800 0.466 RESID 30 (K): -0.333 0.210 1.059 -0.862 0.778 -1.132 RESID 31 (E): 2.329 0.088 0.361 0.669 0.727 -0.378 RESID 32 (L): -0.259 0.130 0.146 0.137 1.092 0.269 RESID 33 (G): -1.553 ----- -1.081 0.619 ----- -0.003 RESID 34 (T): -0.924 -0.090 0.314 0.377 0.236 -0.069 RESID 35 (V): 0.588 -0.418 0.812 1.028 -0.264 -0.732 RESID 36 (M): 4.292 ----- 1.911 3.018 -0.797 0.158 RESID 37 (R): ----- ----- ----- 1.025 -0.322 ----- RESID 38 (S): ----- -0.207 -0.866 1.235 -0.205 ----- RESID 39 (L): -0.917 -0.014 -1.057 -0.209 1.635 -0.274 RESID 40 (G): -2.954 ----- 0.289 0.833 ----- -0.267 RESID 41 (Q): -1.680 ----- -0.178 ----- 0.197 0.295 RESID 43 (P): ----- 0.183 1.667 -0.568 -0.190 ----- RESID 44 (T): -0.324 0.042 -0.381 1.167 -0.685 1.231 RESID 45 (E): -0.498 -0.032 0.015 -0.404 0.316 -0.150 RESID 46 (A): -0.085 -0.094 0.518 -0.193 -0.107 -0.129 RESID 47 (E): -2.752 -0.001 1.165 -0.151 0.776 -0.196 RESID 48 (L): 0.331 0.121 -0.880 -0.364 1.204 0.080 RESID 49 (Q): -0.072 -0.113 0.109 -0.376 -0.253 0.084 RESID 50 (D): -0.486 0.039 0.178 0.252 -0.477 -0.077 RESID 51 (M): 0.354 0.080 0.354 -0.643 0.467 -0.104 RESID 52 (I): 0.092 -0.208 -0.872 0.459 0.462 -0.586 RESID 53 (N): -0.258 -0.088 -0.451 0.315 -0.484 0.217 RESID 54 (E): -2.098 -0.304 0.231 0.980 0.326 -0.555 RESID 55 (V): -4.593 0.192 1.020 -0.261 1.119 -0.396 RESID 56 (D): 1.270 -0.274 0.618 0.458 -2.194 0.220 RESID 57 (A): -24.897 -0.136 0.418 1.113 -0.235 -0.160 RESID 58 (D): -4.729 -0.029 0.819 -1.866 -1.882 -0.031 RESID 59 (G): -0.356 ----- 0.792 2.166 ----- -0.487 RESID 60 (N): ----- -0.251 ----- ----- ----- ----- RESID 61 (G): 4.620 ----- 0.048 -0.411 ----- 2.097 RESID 62 (T): -0.556 -0.322 -0.048 0.098 -0.399 -0.306 RESID 63 (I): -0.101 0.033 1.608 1.785 -1.285 0.071 RESID 64 (D): -1.232 0.182 -0.962 -0.828 -0.435 -0.371 RESID 65 (F): -3.121 -0.244 -0.534 1.975 -0.516 0.157 RESID 66 (P): ----- 0.469 1.836 2.156 0.053 ----- RESID 67 (E): -1.621 ----- 0.567 -0.273 0.031 0.473 RESID 68 (F): 1.867 -0.136 0.152 -0.192 0.820 1.051 RESID 69 (L): 0.682 -0.255 0.571 -1.014 -0.802 0.633 RESID 70 (T): 1.801 0.682 0.180 0.139 -0.210 0.182 RESID 71 (M): -0.083 -0.295 -0.098 0.883 1.550 0.145 RESID 72 (M): 1.313 -0.194 0.065 -2.316 -0.052 0.438 RESID 73 (A): -0.995 0.004 0.553 0.096 0.388 -0.086 RESID 74 (R): -2.823 -0.032 0.105 0.424 0.165 -0.379 RESID 75 (K): -1.876 -0.037 0.192 -0.551 -0.138 -0.230 RESID 76 (M): -0.438 ----- ----- ----- ----- 0.068 RESID 78 (D): ----- -0.161 -0.374 1.535 0.166 ----- RESID 79 (T): -1.674 0.144 -0.967 -1.473 0.850 -0.370 RESID 80 (D): -0.664 -0.090 -0.278 -0.362 1.929 0.458 RESID 81 (S): -0.704 -0.574 0.039 -0.276 0.063 0.373 RESID 82 (E): 1.011 0.121 0.390 -0.811 0.626 -0.076 RESID 83 (E): -0.209 0.098 0.186 -0.355 -0.121 -0.735 RESID 84 (E): -0.745 0.098 0.253 0.251 -0.365 0.097 RESID 85 (I): 0.508 0.004 -0.348 -0.149 -0.272 -0.475 RESID 86 (R): 3.311 0.441 0.276 0.925 0.370 0.295 RESID 87 (E): -0.285 0.189 -0.108 -0.149 0.038 0.173 RESID 88 (A): -1.607 0.352 -0.127 0.019 -0.277 -0.197 RESID 89 (F): -1.278 ----- -1.172 2.232 -0.050 0.923 RESID 90 (R): -2.600 -0.026 0.884 1.350 -0.059 -0.075 RESID 91 (V): 1.399 -0.295 0.641 1.217 0.488 -0.096 RESID 92 (F): 1.397 0.032 1.447 -0.730 -0.326 0.408 RESID 93 (D): -0.632 -0.403 0.447 -0.652 -1.470 0.620 RESID 94 (K): 1.045 ----- 0.695 0.327 -1.619 -0.522 RESID 95 (D): -3.065 ----- 0.965 -1.341 -0.779 -0.255 RESID 96 (G): 1.272 ----- 0.029 1.157 ----- -0.389 RESID 97 (N): 2.277 0.095 -0.427 -0.329 -0.540 -0.002 RESID 98 (G): 4.812 ----- -0.066 0.083 ----- 1.735 RESID 99 (Y): -2.531 -0.278 -0.052 -0.892 1.516 -0.317 RESID 100 (I): 2.782 0.118 -0.790 -0.321 -1.137 0.870 RESID 101 (S): 2.062 -0.900 0.143 -0.428 0.475 1.118 RESID 102 (A): -1.207 -0.304 0.540 1.061 -0.282 0.112 RESID 103 (A): -3.303 0.106 2.632 -0.011 0.011 -0.010 RESID 104 (E): 0.727 0.094 1.108 0.645 0.625 -0.125 RESID 105 (L): 0.990 0.063 -0.605 -0.341 0.328 0.641 RESID 106 (R): 1.108 -0.137 -0.087 -0.029 -0.019 0.802 RESID 107 (H): 0.532 -0.032 -0.826 0.951 0.548 -0.625 RESID 108 (V): -2.030 -0.351 -0.196 -0.279 -0.269 -0.738 RESID 109 (M): -2.980 ----- 0.322 -0.317 -2.224 -0.290 RESID 110 (T): 2.791 0.156 1.865 1.563 0.016 0.303 RESID 111 (N): 4.275 -0.015 -0.120 0.094 -1.341 0.176 RESID 112 (L): 2.576 0.013 -0.807 -0.919 -0.280 0.181 RESID 113 (G): 1.066 ----- -0.021 0.771 ----- 0.108 RESID 114 (E): -0.264 0.254 -1.065 -2.103 1.480 0.106 RESID 115 (K): -1.713 0.102 -0.782 -0.758 -0.211 0.270 RESID 116 (L): 2.152 -0.162 1.914 1.174 1.550 -0.098 RESID 117 (T): 1.348 0.161 0.801 0.598 -0.086 1.254 RESID 118 (D): -2.826 -0.172 ----- ----- ----- 0.157 RESID 119 (E): 1.778 ----- 0.584 -1.376 -0.498 1.208 RESID 120 (E): 0.793 0.096 1.453 -0.426 1.075 0.235 RESID 121 (V): 3.116 -0.092 -0.319 1.195 0.370 0.657 RESID 122 (D): 0.868 0.092 0.919 0.060 -0.578 -0.120 RESID 123 (E): 1.017 0.033 -0.338 0.355 -0.050 -0.145 RESID 124 (M): -0.916 ----- 2.029 1.286 0.638 -0.327 RESID 125 (I): ----- -0.252 -0.504 -0.116 -1.565 ----- RESID 126 (R): -0.675 ----- 1.340 0.677 -0.046 0.226 RESID 127 (E): ----- -0.457 ----- 1.277 0.474 ----- RESID 128 (A): -3.461 0.212 1.210 -0.674 2.862 -0.617 RESID 129 (D): 0.111 -0.834 -0.592 2.339 -0.768 0.240 RESID 130 (I): 2.678 0.076 0.391 -0.754 0.319 -0.212 RESID 131 (D): -0.427 -0.080 1.638 -0.800 -0.777 0.018 RESID 132 (G): 0.122 ----- 0.421 1.462 ----- -0.590 RESID 133 (D): 1.533 -0.086 0.022 1.119 0.350 0.007 RESID 134 (G): 5.095 ----- -0.994 0.480 ----- 2.515 RESID 135 (Q): -3.422 -0.435 -0.574 -0.632 -0.424 -0.594 RESID 136 (V): 0.061 0.603 0.572 0.396 0.518 -0.066 RESID 137 (N): 3.785 ----- -0.966 0.074 -3.562 0.871 RESID 138 (Y): -3.966 -0.213 -1.255 1.444 -0.320 -0.298 RESID 139 (E): 2.341 -0.103 1.233 0.997 0.211 0.052 RESID 140 (E): 1.910 -0.194 1.191 0.706 0.257 1.391 RESID 141 (F): 1.580 -0.193 -1.137 1.171 0.506 0.618 RESID 142 (V): 3.988 -0.635 2.207 1.634 0.065 0.647 RESID 143 (Q): -1.534 -0.218 0.460 0.943 -0.557 -0.134 RESID 144 (M): -1.458 0.048 1.440 -1.530 -1.396 -0.152 RESID 145 (M): -1.656 -0.208 1.512 0.108 0.765 0.132 RESID 146 (T): -3.453 -0.246 0.475 0.150 2.079 0.070 RESID 147 (G): -0.044 ----- -0.093 0.848 ----- -0.398 RESID 150 (T): ----- -0.147 -0.254 -0.323 0.815 ----- RESID 151 (A): 2.621 -0.422 -0.035 0.850 -0.665 1.303 RESID 152 (A): 2.901 -0.250 0.577 2.043 0.472 -0.402 RESID 153 (G): 2.573 ----- -1.238 -2.037 ----- 0.775 RESID 154 (S): -4.307 0.281 1.044 -2.493 1.364 -0.181 RESID 155 (G): 6.268 ----- 0.452 0.960 ----- 1.751 RESID 156 (W): -2.593 -0.026 -0.195 -0.146 0.601 1.219 RESID 157 (R): -0.637 -0.033 -0.479 -0.761 0.031 -0.711 RESID 158 (K): -4.349 -0.304 -1.949 0.729 -0.182 -0.495 RESID 159 (I): -3.556 -0.238 -0.660 0.549 -0.152 -0.910 RESID 160 (K): -1.060 -0.307 -0.671 0.460 0.196 0.117 RESID 161 (L): -2.467 -0.041 0.018 0.148 0.066 -0.293 RESID 162 (A): -0.209 0.011 -1.210 0.619 -0.439 -0.016 RESID 163 (V): -0.388 -0.169 0.761 0.412 0.624 0.302 RESID 164 (R): -3.962 -0.139 0.262 -1.239 -0.093 -0.323 RESID 165 (G): -2.098 ----- -1.670 0.860 ----- 0.407 RESID 166 (A): -1.759 0.150 -2.105 -1.976 0.263 -0.075 RESID 167 (Q): 1.838 -0.080 -0.927 0.219 0.041 -0.091 RESID 168 (A): 0.894 0.113 0.190 -1.140 0.230 0.950 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 144 Average Difference: 0.294 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 137 Average Difference: 0.012 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 148 Average Difference: -0.176 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 150 Average Difference: -0.184 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 136 Average Difference: -0.026 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 144 Average Difference: -0.122 +/- 0.626 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.420 -4.687 RESID 9 (I): HA 3.757 3.757 4.010 -0.253 RESID 9 (I): C 177.828 177.828 177.207 0.621 RESID 9 (I): CA 65.604 65.604 62.236 3.368 RESID 9 (I): CB 37.598 37.598 37.611 -0.013 RESID 9 (I): H 7.366 7.366 8.330 -0.964 RESID 10 (A): N 121.080 121.080 122.557 -1.477 RESID 10 (A): HA 4.075 4.075 3.878 0.197 RESID 10 (A): C 180.921 180.921 178.904 2.017 RESID 10 (A): CA 55.603 55.603 55.251 0.352 RESID 10 (A): CB 17.984 17.984 18.119 -0.135 RESID 10 (A): H 8.039 8.039 8.388 -0.349 RESID 11 (E): N 119.580 119.580 118.860 0.720 RESID 11 (E): HA 4.089 4.089 3.913 0.176 RESID 11 (E): C 179.561 179.561 179.063 0.498 RESID 11 (E): CA 59.885 59.885 59.186 0.699 RESID 11 (E): CB 29.463 29.463 29.322 0.141 RESID 11 (E): H 7.741 7.741 7.645 0.096 RESID 12 (F): N 118.509 118.509 117.267 1.242 RESID 12 (F): HA 4.826 4.826 4.311 0.515 RESID 12 (F): C 179.000 179.000 178.638 0.362 RESID 12 (F): CA 60.164 60.164 60.077 0.087 RESID 12 (F): CB 38.110 38.110 37.912 0.198 RESID 12 (F): H 8.470 8.470 7.184 1.286 RESID 13 (K): N 123.523 123.523 119.509 4.014 RESID 13 (K): HA 4.026 4.026 4.197 -0.171 RESID 13 (K): C 179.260 179.260 179.440 -0.180 RESID 13 (K): CA 60.164 60.164 59.522 0.642 RESID 13 (K): CB 31.833 31.833 31.767 0.066 RESID 13 (K): H 9.171 9.171 8.417 0.754 RESID 14 (E): N 120.415 120.415 118.668 1.747 RESID 14 (E): HA 4.095 4.095 4.058 0.037 RESID 14 (E): C 179.851 179.851 179.027 0.824 RESID 14 (E): CA 59.586 59.586 59.251 0.335 RESID 14 (E): CB 29.561 29.561 29.205 0.356 RESID 14 (E): H 7.822 7.822 8.176 -0.354 RESID 15 (A): N 122.143 122.143 122.977 -0.834 RESID 15 (A): HA 4.130 4.130 3.999 0.131 RESID 15 (A): C 178.222 178.222 179.949 -1.727 RESID 15 (A): CA 55.190 55.190 55.099 0.091 RESID 15 (A): CB 18.502 18.502 18.545 -0.043 RESID 15 (A): H 8.244 8.244 8.230 0.014 RESID 16 (F): N 119.809 119.809 117.465 2.344 RESID 16 (F): HA 4.012 4.012 4.354 -0.342 RESID 16 (F): C 177.444 177.444 177.985 -0.541 RESID 16 (F): CA 62.064 62.064 60.839 1.225 RESID 16 (F): CB 39.432 39.432 38.576 0.856 RESID 16 (F): H 8.891 8.891 8.537 0.354 RESID 17 (S): N 112.631 112.631 115.425 -2.794 RESID 17 (S): HA 4.034 4.034 4.207 -0.173 RESID 17 (S): C 174.675 174.675 176.106 -1.431 RESID 17 (S): CA 61.507 61.507 61.785 -0.278 RESID 17 (S): CB 63.414 63.414 63.482 -0.068 RESID 17 (S): H 7.910 7.910 8.236 -0.326 RESID 18 (L): N 120.614 120.614 117.418 3.196 RESID 18 (L): HA 4.012 4.012 4.339 -0.327 RESID 18 (L): C 177.366 177.366 177.264 0.102 RESID 18 (L): CA 57.386 57.386 56.539 0.847 RESID 18 (L): CB 41.595 41.595 41.638 -0.043 RESID 18 (L): H 7.423 7.423 7.913 -0.490 RESID 19 (F): N 114.602 114.602 117.565 -2.963 RESID 19 (F): C 176.961 176.961 176.015 0.946 RESID 19 (F): CA 59.484 59.484 60.579 -1.095 RESID 19 (F): CB 40.769 40.769 39.563 1.206 RESID 19 (F): H 7.254 7.254 7.494 -0.240 RESID 22 (D): HA 4.575 4.575 4.721 -0.146 RESID 22 (D): CA 52.648 52.648 53.325 -0.677 RESID 22 (D): CB 40.010 40.010 41.221 -1.211 RESID 23 (G): N 108.244 108.244 109.915 -1.671 RESID 23 (G): C 175.188 175.188 175.398 -0.210 RESID 23 (G): CA 47.403 47.403 46.280 1.123 RESID 23 (G): H 7.555 7.555 7.941 -0.386 RESID 24 (D): N 120.667 120.667 120.112 0.555 RESID 24 (D): HA 4.469 4.469 4.475 -0.006 RESID 24 (D): C 177.457 177.457 177.701 -0.244 RESID 24 (D): CA 53.792 53.792 53.359 0.433 RESID 24 (D): CB 40.516 40.516 41.009 -0.493 RESID 24 (D): H 8.397 8.397 8.039 0.358 RESID 25 (G): N 112.989 112.989 108.400 4.589 RESID 25 (G): C 173.639 173.639 173.317 0.322 RESID 25 (G): CA 45.501 45.501 44.875 0.626 RESID 25 (G): H 10.592 10.592 7.835 2.757 RESID 26 (T): N 112.948 112.948 113.105 -0.157 RESID 26 (T): HA 5.282 5.282 4.930 0.352 RESID 26 (T): C 172.853 172.853 172.473 0.380 RESID 26 (T): CA 59.817 59.817 61.678 -1.861 RESID 26 (T): CB 72.465 72.465 70.851 1.614 RESID 26 (T): H 8.121 8.121 7.828 0.293 RESID 27 (I): N 127.195 127.195 123.481 3.714 RESID 27 (I): HA 4.913 4.913 4.877 0.036 RESID 27 (I): C 176.091 176.091 174.727 1.364 RESID 27 (I): CA 60.765 60.765 60.287 0.478 RESID 27 (I): CB 39.705 39.705 42.143 -2.438 RESID 27 (I): H 9.867 9.867 8.590 1.277 RESID 28 (T): N 116.655 116.655 120.107 -3.452 RESID 28 (T): HA 4.790 4.790 4.876 -0.086 RESID 28 (T): C 176.696 176.696 176.303 0.393 RESID 28 (T): CA 59.590 59.590 59.341 0.249 RESID 28 (T): CB 72.457 72.457 70.857 1.600 RESID 28 (T): H 8.457 8.457 8.489 -0.032 RESID 29 (T): N 111.878 111.878 116.631 -4.753 RESID 29 (T): HA 4.188 4.188 3.942 0.246 RESID 29 (T): C 177.399 177.399 176.314 1.085 RESID 29 (T): CA 66.386 66.386 66.370 0.016 RESID 29 (T): CB 67.726 67.726 68.664 -0.938 RESID 29 (T): H 9.211 9.211 8.954 0.257 RESID 30 (K): N 121.140 121.140 121.403 -0.263 RESID 30 (K): HA 4.077 4.077 4.003 0.074 RESID 30 (K): C 179.793 179.793 179.010 0.783 RESID 30 (K): CA 59.292 59.292 59.597 -0.305 RESID 30 (K): CB 32.447 32.447 31.896 0.551 RESID 30 (K): H 7.580 7.580 7.550 0.030 RESID 31 (E): N 121.865 121.865 119.828 2.037 RESID 31 (E): HA 3.994 3.994 4.011 -0.017 RESID 31 (E): C 179.355 179.355 179.030 0.325 RESID 31 (E): CA 59.633 59.633 60.227 -0.594 RESID 31 (E): CB 29.852 29.852 29.551 0.301 RESID 31 (E): H 7.708 7.708 7.653 0.055 RESID 32 (L): N 120.597 120.597 117.718 2.879 RESID 32 (L): HA 4.116 4.116 4.094 0.022 RESID 32 (L): C 178.885 178.885 179.070 -0.185 RESID 32 (L): CA 58.361 58.361 58.359 0.002 RESID 32 (L): CB 43.036 43.036 40.904 2.132 RESID 32 (L): H 8.688 8.688 7.648 1.040 RESID 33 (G): N 104.837 104.837 107.894 -3.057 RESID 33 (G): C 175.123 175.123 175.971 -0.848 RESID 33 (G): CA 48.247 48.247 47.618 0.629 RESID 33 (G): H 8.694 8.694 8.522 0.172 RESID 34 (T): N 117.631 117.631 119.572 -1.941 RESID 34 (T): HA 3.899 3.899 3.861 0.038 RESID 34 (T): C 176.951 176.951 176.976 -0.025 RESID 34 (T): CA 67.234 67.234 66.381 0.853 RESID 34 (T): CB 68.863 68.863 68.736 0.127 RESID 34 (T): H 7.960 7.960 8.024 -0.064 RESID 35 (V): N 121.659 121.659 121.929 -0.270 RESID 35 (V): HA 3.517 3.517 3.678 -0.161 RESID 35 (V): C 178.265 178.265 178.473 -0.208 RESID 35 (V): CA 66.675 66.675 66.532 0.143 RESID 35 (V): CB 31.293 31.293 31.278 0.015 RESID 35 (V): H 7.358 7.358 8.315 -0.957 RESID 36 (M): N 117.456 117.456 116.459 0.997 RESID 36 (M): C 179.088 179.088 178.092 0.996 RESID 36 (M): CA 60.477 60.477 58.839 1.639 RESID 36 (M): CB 32.443 32.443 32.032 0.411 RESID 36 (M): H 8.194 8.194 8.254 -0.060 RESID 37 (R): CA 59.147 59.147 58.658 0.489 RESID 37 (R): CB 30.350 30.350 30.313 0.037 RESID 38 (S): HA 4.085 4.085 4.359 -0.274 RESID 38 (S): C 173.788 173.788 175.119 -1.331 RESID 38 (S): CA 61.617 61.617 61.124 0.493 RESID 38 (S): CB 62.943 62.943 62.947 -0.003 RESID 39 (L): N 119.003 119.003 118.996 0.007 RESID 39 (L): HA 4.494 4.494 4.436 0.058 RESID 39 (L): C 176.470 176.470 177.191 -0.721 RESID 39 (L): CA 53.679 53.679 53.844 -0.165 RESID 39 (L): CB 41.514 41.514 41.268 0.246 RESID 39 (L): H 7.230 7.230 7.321 -0.091 RESID 40 (G): N 105.026 105.026 105.622 -0.596 RESID 40 (G): C 174.322 174.322 174.476 -0.154 RESID 40 (G): CA 46.215 46.215 44.850 1.365 RESID 40 (G): H 7.698 7.698 7.731 -0.033 RESID 41 (Q): N 117.929 117.929 120.399 -2.470 RESID 41 (Q): C 174.557 174.557 174.648 -0.091 RESID 41 (Q): CB 30.844 30.844 29.812 1.032 RESID 41 (Q): H 7.866 7.866 7.752 0.114 RESID 43 (P): HA 4.736 4.736 4.547 0.189 RESID 43 (P): C 177.805 177.805 176.326 1.479 RESID 43 (P): CA 62.505 62.505 62.708 -0.203 RESID 43 (P): CB 32.162 32.162 33.181 -1.019 RESID 44 (T): N 113.167 113.167 113.823 -0.656 RESID 44 (T): HA 4.684 4.684 4.502 0.182 RESID 44 (T): C 175.139 175.139 175.562 -0.423 RESID 44 (T): CA 60.556 60.556 59.396 1.160 RESID 44 (T): CB 71.064 71.064 70.317 0.747 RESID 44 (T): H 8.798 8.798 7.759 1.039 RESID 45 (E): N 120.673 120.673 122.694 -2.021 RESID 45 (E): HA 3.991 3.991 3.950 0.041 RESID 45 (E): C 178.940 178.940 178.133 0.807 RESID 45 (E): CA 59.901 59.901 60.465 -0.564 RESID 45 (E): CB 29.029 29.029 29.575 -0.546 RESID 45 (E): H 8.812 8.812 9.049 -0.237 RESID 46 (A): N 120.576 120.576 121.632 -1.056 RESID 46 (A): HA 3.967 3.967 4.027 -0.060 RESID 46 (A): C 180.290 180.290 179.788 0.502 RESID 46 (A): CA 54.919 54.919 55.432 -0.513 RESID 46 (A): CB 18.161 18.161 17.855 0.306 RESID 46 (A): H 8.276 8.276 8.338 -0.062 RESID 47 (E): N 116.104 116.104 119.104 -3.000 RESID 47 (E): HA 4.000 4.000 4.017 -0.017 RESID 47 (E): C 180.224 180.224 179.227 0.997 RESID 47 (E): CA 58.931 58.931 59.603 -0.672 RESID 47 (E): CB 29.989 29.989 29.328 0.661 RESID 47 (E): H 7.425 7.425 8.225 -0.800 RESID 48 (L): N 120.425 120.425 119.881 0.544 RESID 48 (L): HA 4.050 4.050 3.881 0.169 RESID 48 (L): C 178.551 178.551 179.252 -0.701 RESID 48 (L): CA 57.839 57.839 58.343 -0.504 RESID 48 (L): CB 42.569 42.569 41.405 1.164 RESID 48 (L): H 8.121 8.121 8.071 0.050 RESID 49 (Q): N 118.372 118.372 118.493 -0.121 RESID 49 (Q): HA 3.762 3.762 3.872 -0.110 RESID 49 (Q): C 178.567 178.567 178.439 0.128 RESID 49 (Q): CA 58.863 58.863 59.259 -0.396 RESID 49 (Q): CB 28.242 28.242 28.419 -0.177 RESID 49 (Q): H 8.302 8.302 8.274 0.028 RESID 50 (D): N 119.992 119.992 120.589 -0.597 RESID 50 (D): HA 4.360 4.360 4.333 0.027 RESID 50 (D): C 178.600 178.600 178.622 -0.022 RESID 50 (D): CA 57.703 57.703 57.048 0.655 RESID 50 (D): CB 40.467 40.467 40.597 -0.130 RESID 50 (D): H 8.150 8.150 8.216 -0.066 RESID 51 (M): N 119.238 119.238 120.330 -1.092 RESID 51 (M): HA 3.981 3.981 3.982 -0.001 RESID 51 (M): C 179.006 179.006 178.512 0.494 RESID 51 (M): CA 59.443 59.443 58.412 1.031 RESID 51 (M): CB 33.380 33.380 32.616 0.764 RESID 51 (M): H 7.844 7.844 8.327 -0.483 RESID 52 (I): N 118.161 118.161 118.013 0.148 RESID 52 (I): HA 3.478 3.478 3.630 -0.152 RESID 52 (I): C 177.847 177.847 178.806 -0.959 RESID 52 (I): CA 64.995 64.995 64.436 0.559 RESID 52 (I): CB 37.123 37.123 36.587 0.536 RESID 52 (I): H 7.686 7.686 8.252 -0.566 RESID 53 (N): N 117.884 117.884 117.406 0.478 RESID 53 (N): HA 4.365 4.365 4.473 -0.108 RESID 53 (N): C 177.515 177.515 177.444 0.071 RESID 53 (N): CA 56.207 56.207 55.775 0.432 RESID 53 (N): CB 38.078 38.078 38.544 -0.466 RESID 53 (N): H 8.713 8.713 8.283 0.430 RESID 54 (E): N 116.178 116.178 118.727 -2.549 RESID 54 (E): HA 3.989 3.989 4.291 -0.302 RESID 54 (E): C 177.557 177.557 177.183 0.374 RESID 54 (E): CA 58.990 58.990 57.775 1.215 RESID 54 (E): CB 30.463 30.463 30.410 0.053 RESID 54 (E): H 7.530 7.530 8.036 -0.506 RESID 55 (V): N 107.164 107.164 110.579 -3.415 RESID 55 (V): HA 4.522 4.522 4.360 0.162 RESID 55 (V): C 175.602 175.602 174.460 1.142 RESID 55 (V): CA 60.352 60.352 60.678 -0.326 RESID 55 (V): CB 32.603 32.603 32.211 0.392 RESID 55 (V): H 7.175 7.175 7.557 -0.382 RESID 56 (D): N 122.126 122.126 121.502 0.624 RESID 56 (D): HA 4.599 4.599 5.104 -0.505 RESID 56 (D): C 176.182 176.182 175.964 0.218 RESID 56 (D): CA 53.806 53.806 53.576 0.230 RESID 56 (D): CB 40.270 40.270 41.714 -1.444 RESID 56 (D): H 7.569 7.569 7.448 0.121 RESID 57 (A): N 103.782 103.782 128.546 -24.764 RESID 57 (A): HA 4.180 4.180 4.106 0.074 RESID 57 (A): C 178.584 178.584 178.022 0.562 RESID 57 (A): CA 54.344 54.344 53.960 0.384 RESID 57 (A): CB 19.524 19.524 19.595 -0.071 RESID 57 (A): H 8.515 8.515 8.411 0.104 RESID 58 (D): N 113.602 113.602 116.277 -2.675 RESID 58 (D): HA 4.586 4.586 4.636 -0.050 RESID 58 (D): C 177.756 177.756 177.163 0.593 RESID 58 (D): CA 52.762 52.762 53.724 -0.962 RESID 58 (D): CB 39.678 39.678 41.267 -1.589 RESID 58 (D): H 8.130 8.130 8.073 0.057 RESID 59 (G): N 109.195 109.195 110.001 -0.806 RESID 59 (G): C 175.139 175.139 174.943 0.196 RESID 59 (G): CA 47.264 47.264 45.324 1.940 RESID 59 (G): H 7.694 7.694 8.172 -0.478 RESID 60 (N): HA 4.605 4.605 4.685 -0.080 RESID 61 (G): N 113.316 113.316 108.537 4.779 RESID 61 (G): C 173.234 173.234 173.329 -0.095 RESID 61 (G): CA 45.698 45.698 44.888 0.810 RESID 61 (G): H 10.633 10.633 8.670 1.963 RESID 62 (T): N 108.892 108.892 111.141 -2.249 RESID 62 (T): HA 4.736 4.736 4.746 -0.010 RESID 62 (T): C 173.091 173.091 173.213 -0.122 RESID 62 (T): CA 59.617 59.617 60.063 -0.446 RESID 62 (T): CB 72.004 72.004 72.404 -0.400 RESID 62 (T): H 7.673 7.673 8.191 -0.518 RESID 63 (I): N 123.324 123.324 123.310 0.014 RESID 63 (I): HA 5.129 5.129 4.620 0.509 RESID 63 (I): C 175.652 175.652 175.464 0.188 RESID 63 (I): CA 60.486 60.486 61.116 -0.630 RESID 63 (I): CB 39.957 39.957 40.241 -0.284 RESID 63 (I): H 8.907 8.907 8.825 0.082 RESID 64 (D): N 128.253 128.253 126.589 1.664 RESID 64 (D): HA 5.321 5.321 4.930 0.391 RESID 64 (D): C 176.431 176.431 177.237 -0.806 RESID 64 (D): CA 52.331 52.331 52.739 -0.408 RESID 64 (D): CB 42.053 42.053 43.278 -1.225 RESID 64 (D): H 8.864 8.864 8.876 -0.012 RESID 65 (F): N 118.583 118.583 120.929 -2.346 RESID 65 (F): HA 3.860 3.860 4.215 -0.355 RESID 65 (F): C 173.458 173.458 174.360 -0.902 RESID 65 (F): CA 63.799 63.799 61.499 2.300 RESID 65 (F): CB 35.880 35.880 36.690 -0.810 RESID 65 (F): H 8.962 8.962 8.929 0.033 RESID 66 (P): HA 4.118 4.118 3.742 0.376 RESID 66 (P): C 180.038 180.038 178.589 1.449 RESID 66 (P): CA 66.690 66.690 65.225 1.465 RESID 66 (P): CB 30.677 30.677 30.785 -0.108 RESID 67 (E): N 118.402 118.402 119.070 -0.668 RESID 67 (E): C 178.737 178.737 178.816 -0.079 RESID 67 (E): CA 59.008 59.008 59.840 -0.832 RESID 67 (E): CB 29.685 29.685 29.189 0.496 RESID 67 (E): H 7.953 7.953 8.479 -0.526 RESID 68 (F): N 123.421 123.421 119.900 3.521 RESID 68 (F): HA 3.972 3.972 4.040 -0.068 RESID 68 (F): C 177.184 177.184 177.381 -0.197 RESID 68 (F): CA 61.338 61.338 61.795 -0.458 RESID 68 (F): CB 39.969 39.969 39.126 0.843 RESID 68 (F): H 8.928 8.928 7.586 1.342 RESID 69 (L): N 119.284 119.284 119.255 0.029 RESID 69 (L): HA 3.335 3.335 3.648 -0.313 RESID 69 (L): C 178.987 178.987 178.555 0.432 RESID 69 (L): CA 57.862 57.862 58.703 -0.841 RESID 69 (L): CB 40.832 40.832 41.665 -0.833 RESID 69 (L): H 8.374 8.374 7.775 0.599 RESID 70 (T): N 116.017 116.017 114.607 1.410 RESID 70 (T): HA 4.338 4.338 3.807 0.531 RESID 70 (T): C 176.169 176.169 176.455 -0.286 RESID 70 (T): CA 66.700 66.700 66.514 0.186 RESID 70 (T): CB 68.379 68.379 68.421 -0.042 RESID 70 (T): H 7.493 7.493 8.083 -0.590 RESID 71 (M): N 121.915 121.915 122.647 -0.732 RESID 71 (M): HA 3.718 3.718 3.904 -0.186 RESID 71 (M): C 178.190 178.190 177.737 0.453 RESID 71 (M): CA 59.335 59.335 59.232 0.103 RESID 71 (M): CB 33.894 33.894 32.412 1.482 RESID 71 (M): H 7.924 7.924 7.842 0.082 RESID 72 (M): N 116.973 116.973 114.707 2.266 RESID 72 (M): HA 3.968 3.968 4.211 -0.243 RESID 72 (M): C 178.211 178.211 178.828 -0.617 RESID 72 (M): CA 56.059 56.059 58.236 -2.178 RESID 72 (M): CB 31.639 31.639 32.011 -0.372 RESID 72 (M): H 8.276 8.276 7.854 0.422 RESID 73 (A): N 122.499 122.499 122.763 -0.264 RESID 73 (A): HA 3.950 3.950 3.986 -0.036 RESID 73 (A): C 180.231 180.231 179.399 0.832 RESID 73 (A): CA 54.953 54.953 54.774 0.179 RESID 73 (A): CB 18.032 18.032 17.964 0.068 RESID 73 (A): H 8.240 8.240 8.199 0.041 RESID 74 (R): N 116.098 116.098 118.989 -2.891 RESID 74 (R): HA 3.992 3.992 4.020 -0.028 RESID 74 (R): C 178.567 178.567 178.211 0.356 RESID 74 (R): CA 58.825 58.825 59.105 -0.280 RESID 74 (R): CB 30.075 30.075 30.021 0.054 RESID 74 (R): H 7.420 7.420 7.926 -0.506 RESID 75 (K): N 119.046 119.046 120.400 -1.354 RESID 75 (K): HA 4.043 4.043 4.135 -0.092 RESID 75 (K): C 179.045 179.045 178.752 0.293 RESID 75 (K): CA 57.889 57.889 59.007 -1.118 RESID 75 (K): CB 31.766 31.766 32.022 -0.256 RESID 75 (K): H 7.862 7.862 7.630 0.232 RESID 76 (M): N 116.772 116.772 118.677 -1.905 RESID 76 (M): H 8.099 8.099 7.701 0.398 RESID 78 (D): HA 4.634 4.634 4.646 -0.012 RESID 78 (D): C 176.395 176.395 176.852 -0.457 RESID 78 (D): CA 54.644 54.644 54.113 0.531 RESID 78 (D): CB 41.474 41.474 40.078 1.396 RESID 79 (T): N 113.904 113.904 112.828 1.076 RESID 79 (T): HA 4.215 4.215 3.995 0.220 RESID 79 (T): C 174.204 174.204 174.850 -0.646 RESID 79 (T): CA 62.264 62.264 63.927 -1.663 RESID 79 (T): CB 69.884 69.884 68.954 0.930 RESID 79 (T): H 8.039 8.039 7.946 0.093 RESID 80 (D): N 123.572 123.572 122.609 0.963 RESID 80 (D): HA 4.720 4.720 4.639 0.081 RESID 80 (D): C 176.221 176.221 176.504 -0.283 RESID 80 (D): CA 54.315 54.315 54.930 -0.615 RESID 80 (D): CB 41.427 41.427 40.200 1.226 RESID 80 (D): H 8.441 8.441 8.057 0.384 RESID 81 (S): N 117.879 117.879 119.082 -1.203 RESID 81 (S): HA 3.925 3.925 4.307 -0.382 RESID 81 (S): C 175.264 175.264 176.117 -0.853 RESID 81 (S): CA 58.860 58.860 59.775 -0.915 RESID 81 (S): CB 63.790 63.790 64.181 -0.391 RESID 81 (S): H 8.503 8.503 8.172 0.331 RESID 82 (E): N 123.206 123.206 122.699 0.507 RESID 82 (E): HA 4.058 4.058 3.977 0.081 RESID 82 (E): C 178.378 178.378 178.550 -0.172 RESID 82 (E): CA 59.586 59.586 59.749 -0.163 RESID 82 (E): CB 29.603 29.603 29.230 0.373 RESID 82 (E): H 8.563 8.563 8.823 -0.260 RESID 83 (E): N 119.262 119.262 118.482 0.780 RESID 83 (E): HA 3.957 3.957 3.891 0.066 RESID 83 (E): C 178.606 178.606 178.793 -0.187 RESID 83 (E): CA 59.669 59.669 59.892 -0.223 RESID 83 (E): CB 29.355 29.355 29.103 0.252 RESID 83 (E): H 7.728 7.728 8.327 -0.599 RESID 84 (E): N 118.432 118.432 120.015 -1.583 RESID 84 (E): HA 4.107 4.107 4.123 -0.016 RESID 84 (E): C 179.436 179.436 179.155 0.281 RESID 84 (E): CA 59.503 59.503 59.250 0.253 RESID 84 (E): CB 29.107 29.107 29.301 -0.194 RESID 84 (E): H 8.346 8.346 7.712 0.634 RESID 85 (I): N 120.925 120.925 119.921 1.004 RESID 85 (I): HA 3.748 3.748 3.928 -0.180 RESID 85 (I): C 177.661 177.661 178.520 -0.859 RESID 85 (I): CA 65.490 65.490 64.499 0.992 RESID 85 (I): CB 37.431 37.431 36.567 0.864 RESID 85 (I): H 7.821 7.821 8.377 -0.556 RESID 86 (R): N 121.916 121.916 118.945 2.971 RESID 86 (R): HA 4.136 4.136 3.795 0.341 RESID 86 (R): C 179.208 179.208 178.659 0.549 RESID 86 (R): CA 60.371 60.371 59.003 1.368 RESID 86 (R): CB 30.098 30.098 29.398 0.700 RESID 86 (R): H 8.432 8.432 8.228 0.204 RESID 87 (E): N 118.261 118.261 119.240 -0.979 RESID 87 (E): HA 4.112 4.112 3.942 0.170 RESID 87 (E): C 178.516 178.516 178.544 -0.028 RESID 87 (E): CA 59.025 59.025 59.224 -0.199 RESID 87 (E): CB 29.170 29.170 29.101 0.069 RESID 87 (E): H 8.225 8.225 8.114 0.111 RESID 88 (A): N 121.009 121.009 122.096 -1.087 RESID 88 (A): HA 3.827 3.827 3.444 0.383 RESID 88 (A): C 177.947 177.947 178.405 -0.458 RESID 88 (A): CA 54.861 54.861 54.939 -0.078 RESID 88 (A): CB 17.955 17.955 18.250 -0.295 RESID 88 (A): H 7.789 7.789 7.870 -0.081 RESID 89 (F): N 117.164 117.164 118.639 -1.475 RESID 89 (F): C 176.134 176.134 177.108 -0.974 RESID 89 (F): CA 62.650 62.650 60.546 2.104 RESID 89 (F): CB 38.893 38.893 39.139 -0.246 RESID 89 (F): H 8.337 8.337 7.448 0.889 RESID 90 (R): N 114.900 114.900 119.569 -4.669 RESID 90 (R): HA 3.914 3.914 4.103 -0.189 RESID 90 (R): C 178.296 178.296 176.939 1.357 RESID 90 (R): CA 59.079 59.079 58.917 0.162 RESID 90 (R): CB 30.093 30.093 30.396 -0.303 RESID 90 (R): H 7.681 7.681 7.848 -0.167 RESID 91 (V): N 116.927 116.927 114.949 1.978 RESID 91 (V): HA 3.607 3.607 3.995 -0.388 RESID 91 (V): C 177.964 177.964 176.985 0.979 RESID 91 (V): CA 64.960 64.960 64.576 0.384 RESID 91 (V): CB 31.619 31.619 31.985 -0.366 RESID 91 (V): H 7.405 7.405 7.485 -0.080 RESID 92 (F): N 119.026 119.026 116.433 2.593 RESID 92 (F): HA 4.362 4.362 4.325 0.037 RESID 92 (F): C 177.639 177.639 175.803 1.836 RESID 92 (F): CA 57.721 57.721 58.132 -0.411 RESID 92 (F): CB 38.427 38.427 38.797 -0.370 RESID 92 (F): H 7.886 7.886 7.492 0.394 RESID 93 (D): N 118.238 118.238 118.889 -0.651 RESID 93 (D): HA 4.462 4.462 5.054 -0.592 RESID 93 (D): C 176.979 176.979 176.415 0.564 RESID 93 (D): CA 52.148 52.148 52.829 -0.681 RESID 93 (D): CB 38.149 38.149 40.204 -2.055 RESID 93 (D): H 8.009 8.009 7.618 0.391 RESID 94 (K): N 125.792 125.792 125.106 0.686 RESID 94 (K): C 178.213 178.213 177.952 0.261 RESID 94 (K): CA 59.318 59.318 59.043 0.275 RESID 94 (K): CB 31.028 31.028 32.671 -1.643 RESID 94 (K): H 7.428 7.428 7.985 -0.557 RESID 95 (D): N 113.833 113.833 114.885 -1.052 RESID 95 (D): C 177.718 177.718 177.085 0.633 RESID 95 (D): CA 52.945 52.945 54.111 -1.166 RESID 95 (D): CB 39.743 39.743 40.487 -0.744 RESID 95 (D): H 8.159 8.159 8.003 0.156 RESID 96 (G): N 109.414 109.414 108.162 1.252 RESID 96 (G): C 175.093 175.093 175.681 -0.588 RESID 96 (G): CA 47.254 47.254 45.825 1.429 RESID 96 (G): H 7.848 7.848 7.762 0.086 RESID 97 (N): N 119.590 119.590 119.433 0.157 RESID 97 (N): HA 4.612 4.612 4.603 0.009 RESID 97 (N): C 175.937 175.937 176.918 -0.981 RESID 97 (N): CA 52.888 52.888 53.321 -0.433 RESID 97 (N): CB 38.320 38.320 39.041 -0.721 RESID 97 (N): H 8.338 8.338 8.782 -0.444 RESID 98 (G): N 112.940 112.940 107.443 5.497 RESID 98 (G): C 172.429 172.429 172.928 -0.499 RESID 98 (G): CA 45.092 45.092 45.114 -0.022 RESID 98 (G): H 10.695 10.695 8.654 2.041 RESID 99 (Y): N 115.544 115.544 118.558 -3.014 RESID 99 (Y): HA 5.087 5.087 5.258 -0.171 RESID 99 (Y): C 174.859 174.859 174.728 0.131 RESID 99 (Y): CA 56.018 56.018 57.463 -1.445 RESID 99 (Y): CB 43.353 43.353 42.129 1.224 RESID 99 (Y): H 7.597 7.597 8.708 -1.111 RESID 100 (I): N 127.078 127.078 126.189 0.889 RESID 100 (I): HA 4.789 4.789 4.524 0.265 RESID 100 (I): C 175.387 175.387 175.868 -0.481 RESID 100 (I): CA 61.006 61.006 61.004 0.002 RESID 100 (I): CB 38.790 38.790 38.652 0.138 RESID 100 (I): H 10.267 10.267 9.146 1.121 RESID 101 (S): N 124.102 124.102 123.170 0.932 RESID 101 (S): HA 4.417 4.417 5.056 -0.639 RESID 101 (S): C 175.360 175.360 175.240 0.120 RESID 101 (S): CA 56.036 56.036 57.221 -1.185 RESID 101 (S): CB 66.896 66.896 65.301 1.595 RESID 101 (S): H 8.985 8.985 8.065 0.920 RESID 102 (A): N 122.780 122.780 124.798 -2.018 RESID 102 (A): HA 3.744 3.744 3.930 -0.186 RESID 102 (A): C 179.175 179.175 178.481 0.694 RESID 102 (A): CA 56.290 56.290 55.511 0.779 RESID 102 (A): CB 18.027 18.027 18.315 -0.288 RESID 102 (A): H 9.269 9.269 9.105 0.164 RESID 103 (A): N 118.513 118.513 121.119 -2.606 RESID 103 (A): HA 4.011 4.011 3.903 0.108 RESID 103 (A): C 181.521 181.521 179.333 2.188 RESID 103 (A): CA 55.354 55.354 55.269 0.085 RESID 103 (A): CB 18.291 18.291 18.323 -0.032 RESID 103 (A): H 8.321 8.321 8.289 0.032 RESID 104 (E): N 119.550 119.550 119.535 0.015 RESID 104 (E): HA 4.006 4.006 4.056 -0.050 RESID 104 (E): C 179.750 179.750 179.316 0.434 RESID 104 (E): CA 59.169 59.169 59.866 -0.697 RESID 104 (E): CB 29.215 29.215 29.322 -0.107 RESID 104 (E): H 7.867 7.867 8.367 -0.500 RESID 105 (L): N 122.688 122.688 119.692 2.996 RESID 105 (L): HA 3.918 3.918 3.811 0.107 RESID 105 (L): C 178.233 178.233 178.650 -0.417 RESID 105 (L): CA 57.734 57.734 58.041 -0.307 RESID 105 (L): CB 42.020 42.020 41.542 0.478 RESID 105 (L): H 8.746 8.746 7.763 0.983 RESID 106 (R): N 118.835 118.835 118.669 0.166 RESID 106 (R): HA 3.650 3.650 3.763 -0.113 RESID 106 (R): C 178.742 178.742 178.891 -0.149 RESID 106 (R): CA 59.963 59.963 60.240 -0.277 RESID 106 (R): CB 30.046 30.046 30.011 0.035 RESID 106 (R): H 8.684 8.684 8.082 0.602 RESID 107 (H): N 119.258 119.258 118.539 0.719 RESID 107 (H): HA 4.267 4.267 4.290 -0.023 RESID 107 (H): C 177.244 177.244 178.212 -0.968 RESID 107 (H): CA 60.152 60.152 59.393 0.759 RESID 107 (H): CB 30.575 30.575 29.689 0.886 RESID 107 (H): H 7.691 7.691 8.123 -0.432 RESID 108 (V): N 118.996 118.996 122.008 -3.012 RESID 108 (V): HA 3.438 3.438 3.739 -0.301 RESID 108 (V): C 177.998 177.998 177.903 0.095 RESID 108 (V): CA 66.431 66.431 66.928 -0.497 RESID 108 (V): CB 31.424 31.424 32.105 -0.681 RESID 108 (V): H 7.599 7.599 8.246 -0.647 RESID 109 (M): N 114.880 114.880 116.305 -1.425 RESID 109 (M): C 179.119 179.119 177.751 1.368 RESID 109 (M): CA 56.979 56.979 58.481 -1.502 RESID 109 (M): CB 29.253 29.253 32.870 -3.617 RESID 109 (M): H 7.911 7.911 7.969 -0.058 RESID 110 (T): N 116.943 116.943 115.902 1.041 RESID 110 (T): HA 4.229 4.229 4.456 -0.227 RESID 110 (T): C 178.506 178.506 177.293 1.213 RESID 110 (T): CA 66.573 66.573 66.062 0.511 RESID 110 (T): CB 68.575 68.575 68.590 -0.015 RESID 110 (T): H 8.353 8.353 8.211 0.142 RESID 111 (N): N 123.829 123.829 121.023 2.806 RESID 111 (N): HA 4.362 4.362 4.505 -0.143 RESID 111 (N): C 177.197 177.197 176.749 0.448 RESID 111 (N): CA 55.959 55.959 55.706 0.253 RESID 111 (N): CB 37.223 37.223 38.390 -1.167 RESID 111 (N): H 8.053 8.053 8.303 -0.250 RESID 112 (L): N 119.036 119.036 116.977 2.059 RESID 112 (L): HA 4.170 4.170 4.150 0.020 RESID 112 (L): C 176.377 176.377 176.895 -0.518 RESID 112 (L): CA 55.505 55.505 55.930 -0.425 RESID 112 (L): CB 42.360 42.360 42.553 -0.193 RESID 112 (L): H 7.794 7.794 7.717 0.077 RESID 113 (G): N 106.045 106.045 104.922 1.123 RESID 113 (G): C 174.248 174.248 173.975 0.273 RESID 113 (G): CA 45.307 45.307 44.687 0.620 RESID 113 (G): H 7.741 7.741 7.687 0.054 RESID 114 (E): N 120.556 120.556 122.735 -2.179 RESID 114 (E): HA 4.310 4.310 4.268 0.042 RESID 114 (E): C 174.993 174.993 175.678 -0.685 RESID 114 (E): CA 54.637 54.637 55.193 -0.556 RESID 114 (E): CB 31.217 31.217 30.127 1.090 RESID 114 (E): H 7.980 7.980 7.906 0.074 RESID 115 (K): N 124.986 124.986 127.489 -2.503 RESID 115 (K): HA 4.334 4.334 4.282 0.052 RESID 115 (K): C 175.285 175.285 175.704 -0.419 RESID 115 (K): CA 55.581 55.581 56.222 -0.641 RESID 115 (K): CB 31.973 31.973 32.690 -0.717 RESID 115 (K): H 8.613 8.613 8.506 0.107 RESID 116 (L): N 125.243 125.243 122.457 2.786 RESID 116 (L): HA 4.688 4.688 5.015 -0.327 RESID 116 (L): C 178.365 178.365 176.832 1.533 RESID 116 (L): CA 54.348 54.348 52.771 1.577 RESID 116 (L): CB 44.289 44.289 43.821 0.468 RESID 116 (L): H 8.066 8.066 8.396 -0.330 RESID 117 (T): N 114.324 114.324 114.714 -0.390 RESID 117 (T): HA 4.713 4.713 4.576 0.137 RESID 117 (T): C 175.539 175.539 174.543 0.996 RESID 117 (T): CA 60.756 60.756 60.703 0.053 RESID 117 (T): CB 71.144 71.144 70.606 0.538 RESID 117 (T): H 9.228 9.228 8.282 0.946 RESID 118 (D): N 121.016 121.016 122.517 -1.501 RESID 118 (D): HA 4.155 4.155 4.264 -0.109 RESID 118 (D): H 8.919 8.919 8.688 0.231 RESID 119 (E): N 121.016 121.016 118.584 2.432 RESID 119 (E): C 179.204 179.204 178.552 0.652 RESID 119 (E): CA 58.070 58.070 59.254 -1.184 RESID 119 (E): CB 29.044 29.044 29.490 -0.446 RESID 119 (E): H 8.919 8.919 8.722 0.197 RESID 120 (E): N 120.566 120.566 120.374 0.192 RESID 120 (E): HA 4.001 4.001 3.970 0.031 RESID 120 (E): C 180.329 180.329 178.822 1.507 RESID 120 (E): CA 59.091 59.091 59.262 -0.171 RESID 120 (E): CB 30.638 30.638 29.525 1.113 RESID 120 (E): H 7.732 7.732 7.623 0.109 RESID 121 (V): N 121.875 121.875 118.993 2.882 RESID 121 (V): HA 3.465 3.465 3.493 -0.028 RESID 121 (V): C 177.477 177.477 178.064 -0.587 RESID 121 (V): CA 67.171 67.171 66.254 0.917 RESID 121 (V): CB 31.434 31.434 31.671 -0.237 RESID 121 (V): H 8.104 8.104 7.442 0.662 RESID 122 (D): N 120.566 120.566 118.780 1.786 RESID 122 (D): HA 4.335 4.335 4.321 0.014 RESID 122 (D): C 179.298 179.298 178.584 0.714 RESID 122 (D): CA 57.839 57.839 57.527 0.312 RESID 122 (D): CB 40.312 40.312 40.877 -0.564 RESID 122 (D): H 8.089 8.089 8.226 -0.137 RESID 123 (E): N 119.821 119.821 120.167 -0.346 RESID 123 (E): HA 4.049 4.049 4.011 0.038 RESID 123 (E): C 178.749 178.749 178.982 -0.233 RESID 123 (E): CA 59.318 59.318 59.570 -0.252 RESID 123 (E): CB 29.386 29.386 29.846 -0.461 RESID 123 (E): H 8.105 8.105 7.764 0.341 RESID 124 (M): N 119.288 119.288 118.234 1.054 RESID 124 (M): C 180.865 180.865 179.182 1.683 RESID 124 (M): CA 60.684 60.684 59.036 1.648 RESID 124 (M): CB 33.141 33.141 32.019 1.122 RESID 124 (M): H 7.726 7.726 8.143 -0.417 RESID 125 (I): HA 3.729 3.729 4.050 -0.321 RESID 125 (I): C 177.341 177.341 177.640 -0.299 RESID 125 (I): CA 63.801 63.801 63.449 0.352 RESID 125 (I): CB 35.565 35.565 37.062 -1.497 RESID 126 (R): N 118.555 118.555 119.409 -0.854 RESID 126 (R): C 179.164 179.164 178.614 0.550 RESID 126 (R): CA 59.924 59.924 58.871 1.053 RESID 126 (R): CB 29.865 29.865 30.285 -0.420 RESID 126 (R): H 8.380 8.380 7.934 0.446 RESID 127 (E): HA 3.925 3.925 4.394 -0.469 RESID 127 (E): CA 59.057 59.057 57.686 1.371 RESID 127 (E): CB 30.828 30.828 30.287 0.541 RESID 128 (A): N 116.764 116.764 119.987 -3.223 RESID 128 (A): HA 4.417 4.417 4.292 0.125 RESID 128 (A): C 177.885 177.885 176.332 1.553 RESID 128 (A): CA 51.955 51.955 52.209 -0.254 RESID 128 (A): CB 22.567 22.567 19.588 2.979 RESID 128 (A): H 7.152 7.152 7.658 -0.506 RESID 129 (D): N 117.762 117.762 117.391 0.371 RESID 129 (D): HA 4.477 4.477 5.129 -0.652 RESID 129 (D): C 175.935 175.935 176.360 -0.425 RESID 129 (D): CA 54.515 54.515 52.250 2.265 RESID 129 (D): CB 40.745 40.745 43.211 -2.466 RESID 129 (D): H 8.007 8.007 7.506 0.501 RESID 130 (I): N 128.249 128.249 123.912 4.337 RESID 130 (I): HA 3.864 3.864 3.964 -0.100 RESID 130 (I): C 177.764 177.764 177.367 0.397 RESID 130 (I): CA 63.548 63.548 62.605 0.944 RESID 130 (I): CB 38.648 38.648 37.825 0.823 RESID 130 (I): H 8.412 8.412 8.381 0.031 RESID 131 (D): N 116.430 116.430 116.309 0.121 RESID 131 (D): HA 4.534 4.534 4.692 -0.158 RESID 131 (D): C 178.313 178.313 177.117 1.196 RESID 131 (D): CA 53.884 53.884 54.685 -0.801 RESID 131 (D): CB 39.962 39.962 41.450 -1.488 RESID 131 (D): H 8.254 8.254 8.027 0.227 RESID 132 (G): N 108.460 108.460 109.833 -1.373 RESID 132 (G): C 175.211 175.211 174.522 0.689 RESID 132 (G): CA 47.603 47.603 45.833 1.770 RESID 132 (G): H 7.547 7.547 7.971 -0.424 RESID 133 (D): N 120.909 120.909 119.932 0.977 RESID 133 (D): HA 4.463 4.463 4.627 -0.164 RESID 133 (D): C 177.691 177.691 177.594 0.097 RESID 133 (D): CA 53.814 53.814 53.176 0.638 RESID 133 (D): CB 40.298 40.298 41.493 -1.195 RESID 133 (D): H 8.339 8.339 8.569 -0.230 RESID 134 (G): N 112.704 112.704 108.355 4.349 RESID 134 (G): C 172.722 172.722 173.481 -0.759 RESID 134 (G): CA 46.037 46.037 45.058 0.979 RESID 134 (G): H 10.396 10.396 8.415 1.981 RESID 135 (Q): N 114.799 114.799 118.922 -4.123 RESID 135 (Q): HA 4.864 4.864 5.015 -0.151 RESID 135 (Q): C 174.760 174.760 175.179 -0.419 RESID 135 (Q): CA 53.321 53.321 54.344 -1.023 RESID 135 (Q): CB 32.065 32.065 32.277 -0.212 RESID 135 (Q): H 7.975 7.975 8.341 -0.366 RESID 136 (V): N 125.364 125.364 125.381 -0.017 RESID 136 (V): HA 5.208 5.208 4.623 0.585 RESID 136 (V): C 175.831 175.831 175.281 0.550 RESID 136 (V): CA 61.817 61.817 61.530 0.287 RESID 136 (V): CB 33.674 33.674 33.315 0.359 RESID 136 (V): H 9.169 9.169 9.000 0.169 RESID 137 (N): N 129.155 129.155 124.892 4.263 RESID 137 (N): C 174.737 174.737 175.435 -0.698 RESID 137 (N): CA 51.351 51.351 51.112 0.239 RESID 137 (N): CB 38.323 38.323 41.196 -2.873 RESID 137 (N): H 9.652 9.652 8.414 1.238 RESID 138 (Y): N 118.504 118.504 121.038 -2.534 RESID 138 (Y): HA 3.279 3.279 3.798 -0.519 RESID 138 (Y): C 176.174 176.174 177.420 -1.246 RESID 138 (Y): CA 62.574 62.574 61.056 1.518 RESID 138 (Y): CB 37.730 37.730 38.438 -0.708 RESID 138 (Y): H 8.460 8.460 8.456 0.004 RESID 139 (E): N 118.644 118.644 117.253 1.391 RESID 139 (E): HA 3.548 3.548 3.715 -0.167 RESID 139 (E): C 180.265 180.265 178.495 1.770 RESID 139 (E): CA 60.486 60.486 59.452 1.034 RESID 139 (E): CB 28.991 28.991 28.987 0.004 RESID 139 (E): H 8.136 8.136 8.721 -0.585 RESID 140 (E): N 120.030 120.030 117.099 2.931 RESID 140 (E): HA 3.888 3.888 4.116 -0.228 RESID 140 (E): C 179.627 179.627 177.557 2.070 RESID 140 (E): CA 58.677 58.677 57.837 0.841 RESID 140 (E): CB 29.727 29.727 29.454 0.273 RESID 140 (E): H 8.798 8.798 8.412 0.386 RESID 141 (F): N 123.154 123.154 120.893 2.261 RESID 141 (F): HA 3.697 3.697 4.070 -0.373 RESID 141 (F): C 176.952 176.952 177.858 -0.906 RESID 141 (F): CA 62.052 62.052 60.324 1.728 RESID 141 (F): CB 40.131 40.131 40.236 -0.105 RESID 141 (F): H 8.633 8.633 7.652 0.981 RESID 142 (V): N 120.046 120.046 116.356 3.690 RESID 142 (V): HA 2.956 2.956 3.612 -0.656 RESID 142 (V): C 179.627 179.627 177.108 2.519 RESID 142 (V): CA 67.243 67.243 65.403 1.840 RESID 142 (V): CB 31.140 31.140 31.055 0.085 RESID 142 (V): H 8.894 8.894 8.343 0.551 RESID 143 (Q): N 118.996 118.996 120.545 -1.549 RESID 143 (Q): HA 3.776 3.776 3.988 -0.212 RESID 143 (Q): C 178.443 178.443 177.774 0.669 RESID 143 (Q): CA 59.129 59.129 58.331 0.798 RESID 143 (Q): CB 27.743 27.743 28.143 -0.400 RESID 143 (Q): H 7.627 7.627 7.851 -0.224 RESID 144 (M): N 116.361 116.361 117.855 -1.494 RESID 144 (M): HA 4.169 4.169 4.098 0.071 RESID 144 (M): C 178.418 178.418 176.991 1.427 RESID 144 (M): CA 56.137 56.137 57.607 -1.470 RESID 144 (M): CB 31.095 31.095 32.354 -1.259 RESID 144 (M): H 7.179 7.179 7.291 -0.112 RESID 145 (M): N 115.373 115.373 116.838 -1.465 RESID 145 (M): HA 4.334 4.334 4.539 -0.205 RESID 145 (M): C 177.217 177.217 175.825 1.392 RESID 145 (M): CA 55.296 55.296 55.083 0.213 RESID 145 (M): CB 34.458 34.458 33.104 1.354 RESID 145 (M): H 7.776 7.776 7.778 -0.002 RESID 146 (T): N 107.988 107.988 111.608 -3.620 RESID 146 (T): HA 4.239 4.239 4.464 -0.225 RESID 146 (T): C 175.378 175.378 174.908 0.470 RESID 146 (T): CA 61.625 61.625 61.582 0.043 RESID 146 (T): CB 70.817 70.817 68.793 2.024 RESID 146 (T): H 7.736 7.736 7.645 0.091 RESID 147 (G): N 110.157 110.157 110.119 0.038 RESID 147 (G): C 174.046 174.046 174.126 -0.080 RESID 147 (G): CA 45.544 45.544 44.684 0.859 RESID 147 (G): H 7.793 7.793 8.161 -0.368 RESID 150 (T): HA 4.239 4.239 4.388 -0.149 RESID 150 (T): C 174.397 174.397 174.623 -0.226 RESID 150 (T): CA 61.260 61.260 62.985 -1.725 RESID 150 (T): CB 70.358 70.358 69.251 1.107 RESID 151 (A): N 126.304 126.304 123.677 2.627 RESID 151 (A): HA 4.288 4.288 4.322 -0.034 RESID 151 (A): C 177.678 177.678 177.445 0.233 RESID 151 (A): CA 52.148 52.148 51.934 0.214 RESID 151 (A): CB 19.419 19.419 19.649 -0.230 RESID 151 (A): H 8.618 8.618 7.660 0.958 RESID 152 (A): N 123.861 123.861 121.835 2.026 RESID 152 (A): HA 4.118 4.118 4.446 -0.328 RESID 152 (A): C 178.823 178.823 178.555 0.268 RESID 152 (A): CA 53.494 53.494 51.482 2.012 RESID 152 (A): CB 18.757 18.757 18.247 0.510 RESID 152 (A): H 8.354 8.354 8.638 -0.284 RESID 153 (G): N 109.984 109.984 107.276 2.708 RESID 153 (G): C 174.389 174.389 175.411 -1.022 RESID 153 (G): CA 45.131 45.131 47.245 -2.114 RESID 153 (G): H 9.028 9.028 8.188 0.840 RESID 154 (S): N 113.934 113.934 117.598 -3.664 RESID 154 (S): HA 4.255 4.255 4.001 0.254 RESID 154 (S): C 177.929 177.929 176.769 1.160 RESID 154 (S): CA 59.379 59.379 61.592 -2.213 RESID 154 (S): CB 64.090 64.090 62.252 1.838 RESID 154 (S): H 7.962 7.962 7.971 -0.009 RESID 155 (G): N 115.337 115.337 109.826 5.511 RESID 155 (G): C 175.891 175.891 175.666 0.225 RESID 155 (G): CA 47.646 47.646 46.561 1.085 RESID 155 (G): H 9.451 9.451 7.717 1.734 RESID 156 (W): N 119.600 119.600 121.695 -2.095 RESID 156 (W): HA 4.271 4.271 4.279 -0.008 RESID 156 (W): C 178.947 178.947 178.780 0.167 RESID 156 (W): CA 60.164 60.164 60.017 0.147 RESID 156 (W): CB 29.603 29.603 29.213 0.390 RESID 156 (W): H 8.542 8.542 7.335 1.207 RESID 157 (R): N 118.583 118.583 121.046 -2.463 RESID 157 (R): HA 3.982 3.982 3.965 0.017 RESID 157 (R): C 177.894 177.894 178.000 -0.106 RESID 157 (R): CA 59.338 59.338 60.038 -0.701 RESID 157 (R): CB 30.057 30.057 30.313 -0.256 RESID 157 (R): H 7.747 7.747 8.421 -0.674 RESID 158 (K): N 117.033 117.033 119.387 -2.354 RESID 158 (K): HA 3.943 3.943 3.926 0.017 RESID 158 (K): C 176.973 176.973 179.116 -2.143 RESID 158 (K): CA 60.374 60.374 59.450 0.923 RESID 158 (K): CB 32.291 32.291 31.882 0.409 RESID 158 (K): H 7.529 7.529 8.027 -0.498 RESID 159 (I): N 116.553 116.553 120.784 -4.231 RESID 159 (I): HA 3.544 3.544 3.736 -0.192 RESID 159 (I): C 176.894 176.894 177.173 -0.279 RESID 159 (I): CA 65.516 65.516 64.567 0.949 RESID 159 (I): CB 37.804 37.804 38.026 -0.222 RESID 159 (I): H 7.348 7.348 8.233 -0.885 RESID 160 (K): N 119.278 119.278 120.730 -1.452 RESID 160 (K): HA 4.039 4.039 4.329 -0.290 RESID 160 (K): C 178.566 178.566 179.146 -0.580 RESID 160 (K): CA 60.374 60.374 59.666 0.708 RESID 160 (K): CB 32.818 32.818 32.513 0.305 RESID 160 (K): H 8.225 8.225 7.922 0.303 RESID 161 (L): N 117.056 117.056 120.226 -3.170 RESID 161 (L): HA 4.060 4.060 4.275 -0.215 RESID 161 (L): C 178.977 178.977 178.620 0.357 RESID 161 (L): CA 58.024 58.024 57.032 0.992 RESID 161 (L): CB 41.982 41.982 40.968 1.014 RESID 161 (L): H 8.057 8.057 8.422 -0.365 RESID 162 (A): N 121.814 121.814 121.869 -0.055 RESID 162 (A): HA 4.092 4.092 3.736 0.356 RESID 162 (A): C 178.374 178.374 179.891 -1.517 RESID 162 (A): CA 55.790 55.790 55.044 0.746 RESID 162 (A): CB 18.325 18.325 18.564 -0.239 RESID 162 (A): H 8.170 8.170 8.049 0.121 RESID 163 (V): N 115.449 115.449 115.617 -0.168 RESID 163 (V): HA 3.618 3.618 3.830 -0.212 RESID 163 (V): C 178.362 178.362 177.835 0.527 RESID 163 (V): CA 66.272 66.272 65.907 0.365 RESID 163 (V): CB 32.037 32.037 31.408 0.629 RESID 163 (V): H 8.499 8.499 8.149 0.350 RESID 164 (R): N 115.775 115.775 119.238 -3.463 RESID 164 (R): HA 4.197 4.197 4.248 -0.051 RESID 164 (R): C 178.938 178.938 177.922 1.016 RESID 164 (R): CA 57.683 57.683 58.792 -1.109 RESID 164 (R): CB 29.834 29.834 30.072 -0.238 RESID 164 (R): H 8.165 8.165 8.380 -0.215 RESID 165 (G): N 105.570 105.570 106.632 -1.062 RESID 165 (G): C 173.134 173.134 175.026 -1.892 RESID 165 (G): CA 46.742 46.742 45.066 1.676 RESID 165 (G): H 8.455 8.455 8.039 0.416 RESID 166 (A): N 120.648 120.648 123.773 -3.125 RESID 166 (A): HA 4.342 4.342 4.416 -0.074 RESID 166 (A): C 176.155 176.155 177.622 -1.467 RESID 166 (A): CA 51.773 51.773 54.212 -2.439 RESID 166 (A): CB 19.478 19.478 19.258 0.220 RESID 166 (A): H 7.826 7.826 8.017 -0.191 RESID 167 (Q): N 117.315 117.315 114.946 2.369 RESID 167 (Q): HA 4.277 4.277 4.479 -0.202 RESID 167 (Q): C 175.571 175.571 175.055 0.516 RESID 167 (Q): CA 55.927 55.927 54.205 1.722 RESID 167 (Q): CB 30.185 30.185 30.867 -0.683 RESID 167 (Q): H 7.498 7.498 7.538 -0.040 RESID 168 (A): N 126.706 126.706 122.134 4.572 RESID 168 (A): HA 4.279 4.279 4.222 0.057 RESID 168 (A): C 177.227 177.227 178.107 -0.880 RESID 168 (A): CA 52.066 52.066 52.660 -0.594 RESID 168 (A): CB 19.706 19.706 18.688 1.018 RESID 168 (A): H 8.534 8.534 8.467 0.067 N HA C CA CB H RESID 10 (A): -1.477 0.197 2.017 0.352 -0.135 -0.349 RESID 11 (E): 0.720 0.176 0.498 0.699 0.141 0.096 RESID 12 (F): 1.242 0.515 0.362 0.087 0.198 1.286 RESID 13 (K): 4.014 -0.171 -0.180 0.642 0.066 0.754 RESID 14 (E): 1.747 0.037 0.824 0.335 0.356 -0.354 RESID 15 (A): -0.834 0.131 -1.727 0.091 -0.043 0.014 RESID 16 (F): 2.344 -0.342 -0.541 1.225 0.856 0.354 RESID 17 (S): -2.794 -0.173 -1.431 -0.278 -0.068 -0.326 RESID 18 (L): 3.196 -0.327 0.102 0.847 -0.043 -0.490 RESID 19 (F): -2.963 ----- 0.946 -1.095 1.206 -0.240 RESID 22 (D): ----- -0.146 ----- -0.677 -1.211 ----- RESID 23 (G): -1.671 ----- -0.210 1.123 ----- -0.386 RESID 24 (D): 0.555 -0.006 -0.244 0.433 -0.493 0.358 RESID 25 (G): 4.589 ----- 0.322 0.626 ----- 2.757 RESID 26 (T): -0.157 0.352 0.380 -1.861 1.614 0.293 RESID 27 (I): 3.714 0.036 1.364 0.478 -2.438 1.277 RESID 28 (T): -3.452 -0.086 0.393 0.249 1.600 -0.032 RESID 29 (T): -4.753 0.246 1.085 0.016 -0.938 0.257 RESID 30 (K): -0.263 0.074 0.783 -0.305 0.551 0.030 RESID 31 (E): 2.037 -0.017 0.325 -0.594 0.301 0.055 RESID 32 (L): 2.879 0.022 -0.185 0.002 2.132 1.040 RESID 33 (G): -3.057 ----- -0.848 0.629 ----- 0.172 RESID 34 (T): -1.941 0.038 -0.025 0.853 0.127 -0.064 RESID 35 (V): -0.270 -0.161 -0.208 0.143 0.015 -0.957 RESID 36 (M): 0.997 ----- 0.996 1.639 0.411 -0.060 RESID 37 (R): ----- ----- ----- 0.489 0.037 ----- RESID 38 (S): ----- -0.274 -1.331 0.493 -0.003 ----- RESID 39 (L): 0.007 0.058 -0.721 -0.165 0.246 -0.091 RESID 40 (G): -0.596 ----- -0.154 1.365 ----- -0.033 RESID 41 (Q): -2.470 ----- -0.091 ----- 1.032 0.114 RESID 43 (P): ----- 0.189 1.479 -0.203 -1.019 ----- RESID 44 (T): -0.656 0.182 -0.423 1.160 0.747 1.039 RESID 45 (E): -2.021 0.041 0.807 -0.564 -0.546 -0.237 RESID 46 (A): -1.056 -0.060 0.502 -0.513 0.306 -0.062 RESID 47 (E): -3.000 -0.017 0.997 -0.672 0.661 -0.800 RESID 48 (L): 0.544 0.169 -0.701 -0.504 1.164 0.050 RESID 49 (Q): -0.121 -0.110 0.128 -0.396 -0.177 0.028 RESID 50 (D): -0.597 0.027 -0.022 0.655 -0.130 -0.066 RESID 51 (M): -1.092 -0.001 0.494 1.031 0.764 -0.483 RESID 52 (I): 0.148 -0.152 -0.959 0.559 0.536 -0.566 RESID 53 (N): 0.478 -0.108 0.071 0.432 -0.466 0.430 RESID 54 (E): -2.549 -0.302 0.374 1.215 0.053 -0.506 RESID 55 (V): -3.415 0.162 1.142 -0.326 0.392 -0.382 RESID 56 (D): 0.624 -0.505 0.218 0.230 -1.444 0.121 RESID 57 (A): -24.764 0.074 0.562 0.384 -0.071 0.104 RESID 58 (D): -2.675 -0.050 0.593 -0.962 -1.589 0.057 RESID 59 (G): -0.806 ----- 0.196 1.940 ----- -0.478 RESID 60 (N): ----- -0.080 ----- ----- ----- ----- RESID 61 (G): 4.779 ----- -0.095 0.810 ----- 1.963 RESID 62 (T): -2.249 -0.010 -0.122 -0.446 -0.400 -0.518 RESID 63 (I): 0.014 0.509 0.188 -0.630 -0.284 0.082 RESID 64 (D): 1.664 0.391 -0.806 -0.408 -1.225 -0.012 RESID 65 (F): -2.346 -0.355 -0.902 2.300 -0.810 0.033 RESID 66 (P): ----- 0.376 1.449 1.465 -0.108 ----- RESID 67 (E): -0.668 ----- -0.079 -0.832 0.496 -0.526 RESID 68 (F): 3.521 -0.068 -0.197 -0.458 0.843 1.342 RESID 69 (L): 0.029 -0.313 0.432 -0.841 -0.833 0.599 RESID 70 (T): 1.410 0.531 -0.286 0.186 -0.042 -0.590 RESID 71 (M): -0.732 -0.186 0.453 0.103 1.482 0.082 RESID 72 (M): 2.266 -0.243 -0.617 -2.178 -0.372 0.422 RESID 73 (A): -0.264 -0.036 0.832 0.179 0.068 0.041 RESID 74 (R): -2.891 -0.028 0.356 -0.280 0.054 -0.506 RESID 75 (K): -1.354 -0.092 0.293 -1.118 -0.256 0.232 RESID 76 (M): -1.905 ----- ----- ----- ----- 0.398 RESID 78 (D): ----- -0.012 -0.457 0.531 1.396 ----- RESID 79 (T): 1.076 0.220 -0.646 -1.663 0.930 0.093 RESID 80 (D): 0.963 0.081 -0.283 -0.615 1.226 0.384 RESID 81 (S): -1.203 -0.382 -0.853 -0.915 -0.391 0.331 RESID 82 (E): 0.507 0.081 -0.172 -0.163 0.373 -0.260 RESID 83 (E): 0.780 0.066 -0.187 -0.223 0.252 -0.599 RESID 84 (E): -1.583 -0.016 0.281 0.253 -0.194 0.634 RESID 85 (I): 1.004 -0.180 -0.859 0.992 0.864 -0.556 RESID 86 (R): 2.971 0.341 0.549 1.368 0.700 0.204 RESID 87 (E): -0.979 0.170 -0.028 -0.199 0.069 0.111 RESID 88 (A): -1.087 0.383 -0.458 -0.078 -0.295 -0.081 RESID 89 (F): -1.475 ----- -0.974 2.104 -0.246 0.889 RESID 90 (R): -4.669 -0.189 1.357 0.162 -0.303 -0.167 RESID 91 (V): 1.978 -0.388 0.979 0.384 -0.366 -0.080 RESID 92 (F): 2.593 0.037 1.836 -0.411 -0.370 0.394 RESID 93 (D): -0.651 -0.592 0.564 -0.681 -2.055 0.391 RESID 94 (K): 0.686 ----- 0.261 0.275 -1.643 -0.557 RESID 95 (D): -1.052 ----- 0.633 -1.166 -0.744 0.156 RESID 96 (G): 1.252 ----- -0.588 1.429 ----- 0.086 RESID 97 (N): 0.157 0.009 -0.981 -0.433 -0.721 -0.444 RESID 98 (G): 5.497 ----- -0.499 -0.022 ----- 2.041 RESID 99 (Y): -3.014 -0.171 0.131 -1.445 1.224 -1.111 RESID 100 (I): 0.889 0.265 -0.481 0.002 0.138 1.121 RESID 101 (S): 0.932 -0.639 0.120 -1.185 1.595 0.920 RESID 102 (A): -2.018 -0.186 0.694 0.779 -0.288 0.164 RESID 103 (A): -2.606 0.108 2.188 0.085 -0.032 0.032 RESID 104 (E): 0.015 -0.050 0.434 -0.697 -0.107 -0.500 RESID 105 (L): 2.996 0.107 -0.417 -0.307 0.478 0.983 RESID 106 (R): 0.166 -0.113 -0.149 -0.277 0.035 0.602 RESID 107 (H): 0.719 -0.023 -0.968 0.759 0.886 -0.432 RESID 108 (V): -3.012 -0.301 0.095 -0.497 -0.681 -0.647 RESID 109 (M): -1.425 ----- 1.368 -1.502 -3.617 -0.058 RESID 110 (T): 1.041 -0.227 1.213 0.511 -0.015 0.142 RESID 111 (N): 2.806 -0.143 0.448 0.253 -1.167 -0.250 RESID 112 (L): 2.059 0.020 -0.518 -0.425 -0.193 0.077 RESID 113 (G): 1.123 ----- 0.273 0.620 ----- 0.054 RESID 114 (E): -2.179 0.042 -0.685 -0.556 1.090 0.074 RESID 115 (K): -2.503 0.052 -0.419 -0.641 -0.717 0.107 RESID 116 (L): 2.786 -0.327 1.533 1.577 0.468 -0.330 RESID 117 (T): -0.390 0.137 0.996 0.053 0.538 0.946 RESID 118 (D): -1.501 -0.109 ----- ----- ----- 0.231 RESID 119 (E): 2.432 ----- 0.652 -1.184 -0.446 0.197 RESID 120 (E): 0.192 0.031 1.507 -0.171 1.113 0.109 RESID 121 (V): 2.882 -0.028 -0.587 0.917 -0.237 0.662 RESID 122 (D): 1.786 0.014 0.714 0.312 -0.564 -0.137 RESID 123 (E): -0.346 0.038 -0.233 -0.252 -0.461 0.341 RESID 124 (M): 1.054 ----- 1.683 1.648 1.122 -0.417 RESID 125 (I): ----- -0.321 -0.299 0.352 -1.497 ----- RESID 126 (R): -0.854 ----- 0.550 1.053 -0.420 0.446 RESID 127 (E): ----- -0.469 ----- 1.371 0.541 ----- RESID 128 (A): -3.223 0.125 1.553 -0.254 2.979 -0.506 RESID 129 (D): 0.371 -0.652 -0.425 2.265 -2.466 0.501 RESID 130 (I): 4.337 -0.100 0.397 0.944 0.823 0.031 RESID 131 (D): 0.121 -0.158 1.196 -0.801 -1.488 0.227 RESID 132 (G): -1.373 ----- 0.689 1.770 ----- -0.424 RESID 133 (D): 0.977 -0.164 0.097 0.638 -1.195 -0.230 RESID 134 (G): 4.349 ----- -0.759 0.979 ----- 1.981 RESID 135 (Q): -4.123 -0.151 -0.419 -1.023 -0.212 -0.366 RESID 136 (V): -0.017 0.585 0.550 0.287 0.359 0.169 RESID 137 (N): 4.263 ----- -0.698 0.239 -2.873 1.238 RESID 138 (Y): -2.534 -0.519 -1.246 1.518 -0.708 0.004 RESID 139 (E): 1.391 -0.167 1.770 1.034 0.004 -0.585 RESID 140 (E): 2.931 -0.228 2.070 0.841 0.273 0.386 RESID 141 (F): 2.261 -0.373 -0.906 1.728 -0.105 0.981 RESID 142 (V): 3.690 -0.656 2.519 1.840 0.085 0.551 RESID 143 (Q): -1.549 -0.212 0.669 0.798 -0.400 -0.224 RESID 144 (M): -1.494 0.071 1.427 -1.470 -1.259 -0.112 RESID 145 (M): -1.465 -0.205 1.392 0.213 1.354 -0.002 RESID 146 (T): -3.620 -0.225 0.470 0.043 2.024 0.091 RESID 147 (G): 0.038 ----- -0.080 0.859 ----- -0.368 RESID 150 (T): ----- -0.149 -0.226 -1.725 1.107 ----- RESID 151 (A): 2.627 -0.034 0.233 0.214 -0.230 0.958 RESID 152 (A): 2.026 -0.328 0.268 2.012 0.510 -0.284 RESID 153 (G): 2.708 ----- -1.022 -2.114 ----- 0.840 RESID 154 (S): -3.664 0.254 1.160 -2.213 1.838 -0.009 RESID 155 (G): 5.511 ----- 0.225 1.085 ----- 1.734 RESID 156 (W): -2.095 -0.008 0.167 0.147 0.390 1.207 RESID 157 (R): -2.463 0.017 -0.106 -0.701 -0.256 -0.674 RESID 158 (K): -2.354 0.017 -2.143 0.923 0.409 -0.498 RESID 159 (I): -4.231 -0.192 -0.279 0.949 -0.222 -0.885 RESID 160 (K): -1.452 -0.290 -0.580 0.708 0.305 0.303 RESID 161 (L): -3.170 -0.215 0.357 0.992 1.014 -0.365 RESID 162 (A): -0.055 0.356 -1.517 0.746 -0.239 0.121 RESID 163 (V): -0.168 -0.212 0.527 0.365 0.629 0.350 RESID 164 (R): -3.463 -0.051 1.016 -1.109 -0.238 -0.215 RESID 165 (G): -1.062 ----- -1.892 1.676 ----- 0.416 RESID 166 (A): -3.125 -0.074 -1.467 -2.439 0.220 -0.191 RESID 167 (Q): 2.369 -0.202 0.516 1.722 -0.683 -0.040 RESID 168 (A): 4.572 0.057 -0.880 -0.594 1.018 0.067 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 144 Average Difference: 0.239 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 137 Average Difference: 0.018 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 148 Average Difference: -0.158 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 150 Average Difference: -0.185 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 136 Average Difference: -0.025 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 144 Average Difference: -0.127 +/- 0.624 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.769 -5.036 RESID 9 (I): HA 3.757 3.757 3.976 -0.219 RESID 9 (I): C 177.828 177.828 177.541 0.287 RESID 9 (I): CA 65.604 65.604 62.509 3.095 RESID 9 (I): CB 37.598 37.598 37.250 0.348 RESID 9 (I): H 7.366 7.366 8.267 -0.901 RESID 10 (A): N 121.080 121.080 122.525 -1.445 RESID 10 (A): HA 4.075 4.075 3.970 0.105 RESID 10 (A): C 180.921 180.921 179.497 1.424 RESID 10 (A): CA 55.603 55.603 55.209 0.394 RESID 10 (A): CB 17.984 17.984 17.894 0.090 RESID 10 (A): H 8.039 8.039 8.289 -0.250 RESID 11 (E): N 119.580 119.580 119.251 0.329 RESID 11 (E): HA 4.089 4.089 3.924 0.165 RESID 11 (E): C 179.561 179.561 178.928 0.633 RESID 11 (E): CA 59.885 59.885 59.547 0.338 RESID 11 (E): CB 29.463 29.463 29.294 0.169 RESID 11 (E): H 7.741 7.741 7.558 0.183 RESID 12 (F): N 118.509 118.509 117.531 0.978 RESID 12 (F): HA 4.826 4.826 4.422 0.404 RESID 12 (F): C 179.000 179.000 178.694 0.306 RESID 12 (F): CA 60.164 60.164 59.749 0.415 RESID 12 (F): CB 38.110 38.110 38.044 0.067 RESID 12 (F): H 8.470 8.470 7.238 1.232 RESID 13 (K): N 123.523 123.523 119.548 3.975 RESID 13 (K): HA 4.026 4.026 3.978 0.048 RESID 13 (K): C 179.260 179.260 178.645 0.615 RESID 13 (K): CA 60.164 60.164 59.507 0.657 RESID 13 (K): CB 31.833 31.833 32.017 -0.184 RESID 13 (K): H 9.171 9.171 8.539 0.632 RESID 14 (E): N 120.415 120.415 118.796 1.619 RESID 14 (E): HA 4.095 4.095 4.002 0.093 RESID 14 (E): C 179.851 179.851 179.026 0.825 RESID 14 (E): CA 59.586 59.586 59.373 0.213 RESID 14 (E): CB 29.561 29.561 29.311 0.250 RESID 14 (E): H 7.822 7.822 8.273 -0.451 RESID 15 (A): N 122.143 122.143 121.857 0.286 RESID 15 (A): HA 4.130 4.130 3.956 0.174 RESID 15 (A): C 178.222 178.222 179.040 -0.818 RESID 15 (A): CA 55.190 55.190 55.095 0.095 RESID 15 (A): CB 18.502 18.502 18.643 -0.141 RESID 15 (A): H 8.244 8.244 8.136 0.108 RESID 16 (F): N 119.809 119.809 118.715 1.094 RESID 16 (F): HA 4.012 4.012 3.826 0.186 RESID 16 (F): C 177.444 177.444 177.233 0.211 RESID 16 (F): CA 62.064 62.064 61.222 0.841 RESID 16 (F): CB 39.432 39.432 39.651 -0.219 RESID 16 (F): H 8.891 8.891 8.236 0.655 RESID 17 (S): N 112.631 112.631 115.329 -2.698 RESID 17 (S): HA 4.034 4.034 4.238 -0.204 RESID 17 (S): C 174.675 174.675 176.148 -1.473 RESID 17 (S): CA 61.507 61.507 61.264 0.242 RESID 17 (S): CB 63.414 63.414 63.296 0.118 RESID 17 (S): H 7.910 7.910 8.158 -0.248 RESID 18 (L): N 120.614 120.614 121.252 -0.638 RESID 18 (L): HA 4.012 4.012 4.093 -0.081 RESID 18 (L): C 177.366 177.366 177.417 -0.051 RESID 18 (L): CA 57.386 57.386 57.700 -0.314 RESID 18 (L): CB 41.595 41.595 42.128 -0.533 RESID 18 (L): H 7.423 7.423 7.574 -0.151 RESID 19 (F): N 114.602 114.602 108.958 5.644 RESID 19 (F): C 176.961 176.961 175.981 0.980 RESID 19 (F): CA 59.484 59.484 55.491 3.993 RESID 19 (F): CB 40.769 40.769 38.553 2.216 RESID 19 (F): H 7.254 7.254 6.470 0.784 RESID 22 (D): HA 4.575 4.575 4.609 -0.034 RESID 22 (D): CA 52.648 52.648 54.581 -1.933 RESID 22 (D): CB 40.010 40.010 40.793 -0.783 RESID 23 (G): N 108.244 108.244 108.534 -0.290 RESID 23 (G): C 175.188 175.188 174.683 0.505 RESID 23 (G): CA 47.403 47.403 46.279 1.124 RESID 23 (G): H 7.555 7.555 8.440 -0.885 RESID 24 (D): N 120.667 120.667 119.539 1.128 RESID 24 (D): HA 4.469 4.469 4.575 -0.106 RESID 24 (D): C 177.457 177.457 177.805 -0.348 RESID 24 (D): CA 53.792 53.792 53.322 0.470 RESID 24 (D): CB 40.516 40.516 41.204 -0.688 RESID 24 (D): H 8.397 8.397 8.045 0.352 RESID 25 (G): N 112.989 112.989 108.598 4.391 RESID 25 (G): C 173.639 173.639 173.584 0.055 RESID 25 (G): CA 45.501 45.501 45.561 -0.060 RESID 25 (G): H 10.592 10.592 8.264 2.328 RESID 26 (T): N 112.948 112.948 113.193 -0.245 RESID 26 (T): HA 5.282 5.282 5.269 0.013 RESID 26 (T): C 172.853 172.853 173.018 -0.165 RESID 26 (T): CA 59.817 59.817 60.824 -1.007 RESID 26 (T): CB 72.465 72.465 71.515 0.950 RESID 26 (T): H 8.121 8.121 8.253 -0.132 RESID 27 (I): N 127.195 127.195 122.531 4.664 RESID 27 (I): HA 4.913 4.913 4.480 0.433 RESID 27 (I): C 176.091 176.091 174.383 1.708 RESID 27 (I): CA 60.765 60.765 60.138 0.627 RESID 27 (I): CB 39.705 39.705 42.323 -2.618 RESID 27 (I): H 9.867 9.867 8.614 1.253 RESID 28 (T): N 116.655 116.655 118.751 -2.096 RESID 28 (T): HA 4.790 4.790 4.786 0.004 RESID 28 (T): C 176.696 176.696 176.008 0.688 RESID 28 (T): CA 59.590 59.590 59.889 -0.299 RESID 28 (T): CB 72.457 72.457 71.122 1.335 RESID 28 (T): H 8.457 8.457 8.151 0.306 RESID 29 (T): N 111.878 111.878 116.834 -4.956 RESID 29 (T): HA 4.188 4.188 3.976 0.212 RESID 29 (T): C 177.399 177.399 176.320 1.079 RESID 29 (T): CA 66.386 66.386 66.501 -0.116 RESID 29 (T): CB 67.726 67.726 68.321 -0.595 RESID 29 (T): H 9.211 9.211 8.874 0.337 RESID 30 (K): N 121.140 121.140 120.341 0.799 RESID 30 (K): HA 4.077 4.077 3.962 0.115 RESID 30 (K): C 179.793 179.793 178.924 0.869 RESID 30 (K): CA 59.292 59.292 58.903 0.389 RESID 30 (K): CB 32.447 32.447 31.748 0.698 RESID 30 (K): H 7.580 7.580 7.928 -0.348 RESID 31 (E): N 121.865 121.865 119.310 2.555 RESID 31 (E): HA 3.994 3.994 3.946 0.048 RESID 31 (E): C 179.355 179.355 178.788 0.567 RESID 31 (E): CA 59.633 59.633 59.733 -0.100 RESID 31 (E): CB 29.852 29.852 29.323 0.529 RESID 31 (E): H 7.708 7.708 7.387 0.321 RESID 32 (L): N 120.597 120.597 117.734 2.863 RESID 32 (L): HA 4.116 4.116 3.748 0.368 RESID 32 (L): C 178.885 178.885 178.992 -0.107 RESID 32 (L): CA 58.361 58.361 58.267 0.093 RESID 32 (L): CB 43.036 43.036 40.675 2.361 RESID 32 (L): H 8.688 8.688 7.540 1.148 RESID 33 (G): N 104.837 104.837 107.407 -2.570 RESID 33 (G): C 175.123 175.123 175.888 -0.765 RESID 33 (G): CA 48.247 48.247 47.472 0.775 RESID 33 (G): H 8.694 8.694 8.485 0.209 RESID 34 (T): N 117.631 117.631 119.388 -1.757 RESID 34 (T): HA 3.899 3.899 3.825 0.074 RESID 34 (T): C 176.951 176.951 176.482 0.469 RESID 34 (T): CA 67.234 67.234 66.859 0.375 RESID 34 (T): CB 68.863 68.863 68.685 0.178 RESID 34 (T): H 7.960 7.960 7.850 0.110 RESID 35 (V): N 121.659 121.659 121.827 -0.168 RESID 35 (V): HA 3.517 3.517 3.662 -0.145 RESID 35 (V): C 178.265 178.265 178.829 -0.564 RESID 35 (V): CA 66.675 66.675 66.943 -0.268 RESID 35 (V): CB 31.293 31.293 31.398 -0.105 RESID 35 (V): H 7.358 7.358 8.484 -1.126 RESID 36 (M): N 117.456 117.456 116.501 0.955 RESID 36 (M): C 179.088 179.088 178.660 0.428 RESID 36 (M): CA 60.477 60.477 58.747 1.730 RESID 36 (M): CB 32.443 32.443 32.031 0.412 RESID 36 (M): H 8.194 8.194 8.246 -0.052 RESID 37 (R): CA 59.147 59.147 58.851 0.296 RESID 37 (R): CB 30.350 30.350 29.998 0.352 RESID 38 (S): HA 4.085 4.085 4.314 -0.229 RESID 38 (S): C 173.788 173.788 175.227 -1.439 RESID 38 (S): CA 61.617 61.617 60.946 0.672 RESID 38 (S): CB 62.943 62.943 62.992 -0.049 RESID 39 (L): N 119.003 119.003 120.501 -1.498 RESID 39 (L): HA 4.494 4.494 4.581 -0.087 RESID 39 (L): C 176.470 176.470 177.262 -0.792 RESID 39 (L): CA 53.679 53.679 53.522 0.157 RESID 39 (L): CB 41.514 41.514 40.229 1.285 RESID 39 (L): H 7.230 7.230 7.435 -0.205 RESID 40 (G): N 105.026 105.026 107.863 -2.837 RESID 40 (G): C 174.322 174.322 174.136 0.186 RESID 40 (G): CA 46.215 46.215 45.613 0.602 RESID 40 (G): H 7.698 7.698 7.872 -0.174 RESID 41 (Q): N 117.929 117.929 118.999 -1.070 RESID 41 (Q): C 174.557 174.557 175.555 -0.998 RESID 41 (Q): CB 30.844 30.844 29.975 0.869 RESID 41 (Q): H 7.866 7.866 7.657 0.209 RESID 43 (P): HA 4.736 4.736 4.612 0.124 RESID 43 (P): C 177.805 177.805 176.181 1.624 RESID 43 (P): CA 62.505 62.505 62.900 -0.395 RESID 43 (P): CB 32.162 32.162 32.896 -0.734 RESID 44 (T): N 113.167 113.167 111.498 1.669 RESID 44 (T): HA 4.684 4.684 4.531 0.153 RESID 44 (T): C 175.139 175.139 175.977 -0.838 RESID 44 (T): CA 60.556 60.556 59.199 1.357 RESID 44 (T): CB 71.064 71.064 71.161 -0.097 RESID 44 (T): H 8.798 8.798 7.926 0.872 RESID 45 (E): N 120.673 120.673 121.550 -0.877 RESID 45 (E): HA 3.991 3.991 3.924 0.067 RESID 45 (E): C 178.940 178.940 178.783 0.157 RESID 45 (E): CA 59.901 59.901 60.061 -0.160 RESID 45 (E): CB 29.029 29.029 29.172 -0.143 RESID 45 (E): H 8.812 8.812 8.945 -0.133 RESID 46 (A): N 120.576 120.576 121.124 -0.548 RESID 46 (A): HA 3.967 3.967 4.079 -0.112 RESID 46 (A): C 180.290 180.290 179.883 0.407 RESID 46 (A): CA 54.919 54.919 55.091 -0.172 RESID 46 (A): CB 18.161 18.161 18.215 -0.054 RESID 46 (A): H 8.276 8.276 8.491 -0.215 RESID 47 (E): N 116.104 116.104 119.295 -3.191 RESID 47 (E): HA 4.000 4.000 3.986 0.014 RESID 47 (E): C 180.224 180.224 179.066 1.158 RESID 47 (E): CA 58.931 58.931 59.586 -0.655 RESID 47 (E): CB 29.989 29.989 29.411 0.578 RESID 47 (E): H 7.425 7.425 7.638 -0.213 RESID 48 (L): N 120.425 120.425 119.901 0.524 RESID 48 (L): HA 4.050 4.050 3.929 0.121 RESID 48 (L): C 178.551 178.551 179.009 -0.458 RESID 48 (L): CA 57.839 57.839 58.255 -0.416 RESID 48 (L): CB 42.569 42.569 41.315 1.254 RESID 48 (L): H 8.121 8.121 7.567 0.554 RESID 49 (Q): N 118.372 118.372 118.743 -0.371 RESID 49 (Q): HA 3.762 3.762 3.849 -0.087 RESID 49 (Q): C 178.567 178.567 178.440 0.127 RESID 49 (Q): CA 58.863 58.863 59.253 -0.390 RESID 49 (Q): CB 28.242 28.242 28.425 -0.183 RESID 49 (Q): H 8.302 8.302 8.279 0.023 RESID 50 (D): N 119.992 119.992 120.932 -0.940 RESID 50 (D): HA 4.360 4.360 4.334 0.026 RESID 50 (D): C 178.600 178.600 178.749 -0.149 RESID 50 (D): CA 57.703 57.703 57.255 0.448 RESID 50 (D): CB 40.467 40.467 40.510 -0.043 RESID 50 (D): H 8.150 8.150 8.201 -0.051 RESID 51 (M): N 119.238 119.238 119.497 -0.259 RESID 51 (M): HA 3.981 3.981 4.051 -0.070 RESID 51 (M): C 179.006 179.006 178.942 0.064 RESID 51 (M): CA 59.443 59.443 59.617 -0.174 RESID 51 (M): CB 33.380 33.380 32.827 0.553 RESID 51 (M): H 7.844 7.844 8.015 -0.171 RESID 52 (I): N 118.161 118.161 119.094 -0.933 RESID 52 (I): HA 3.478 3.478 3.592 -0.115 RESID 52 (I): C 177.847 177.847 177.896 -0.049 RESID 52 (I): CA 64.995 64.995 65.092 -0.097 RESID 52 (I): CB 37.123 37.123 36.928 0.195 RESID 52 (I): H 7.686 7.686 8.310 -0.624 RESID 53 (N): N 117.884 117.884 116.385 1.499 RESID 53 (N): HA 4.365 4.365 4.393 -0.028 RESID 53 (N): C 177.515 177.515 176.795 0.720 RESID 53 (N): CA 56.207 56.207 55.741 0.466 RESID 53 (N): CB 38.078 38.078 38.647 -0.569 RESID 53 (N): H 8.713 8.713 8.176 0.537 RESID 54 (E): N 116.178 116.178 117.637 -1.459 RESID 54 (E): HA 3.989 3.989 4.212 -0.223 RESID 54 (E): C 177.557 177.557 177.751 -0.194 RESID 54 (E): CA 58.990 58.990 58.330 0.660 RESID 54 (E): CB 30.463 30.463 30.542 -0.079 RESID 54 (E): H 7.530 7.530 8.038 -0.508 RESID 55 (V): N 107.164 107.164 112.254 -5.090 RESID 55 (V): HA 4.522 4.522 4.174 0.348 RESID 55 (V): C 175.602 175.602 175.703 -0.101 RESID 55 (V): CA 60.352 60.352 61.977 -1.625 RESID 55 (V): CB 32.603 32.603 32.819 -0.216 RESID 55 (V): H 7.175 7.175 7.665 -0.490 RESID 56 (D): N 122.126 122.126 121.565 0.561 RESID 56 (D): HA 4.599 4.599 4.785 -0.186 RESID 56 (D): C 176.182 176.182 176.440 -0.258 RESID 56 (D): CA 53.806 53.806 55.013 -1.207 RESID 56 (D): CB 40.270 40.270 40.106 0.164 RESID 56 (D): H 7.569 7.569 7.900 -0.331 RESID 57 (A): N 103.782 103.782 129.203 -25.421 RESID 57 (A): HA 4.180 4.180 4.140 0.040 RESID 57 (A): C 178.584 178.584 178.126 0.458 RESID 57 (A): CA 54.344 54.344 53.754 0.590 RESID 57 (A): CB 19.524 19.524 19.888 -0.364 RESID 57 (A): H 8.515 8.515 9.312 -0.797 RESID 58 (D): N 113.602 113.602 116.437 -2.835 RESID 58 (D): HA 4.586 4.586 4.639 -0.053 RESID 58 (D): C 177.756 177.756 177.206 0.550 RESID 58 (D): CA 52.762 52.762 54.101 -1.339 RESID 58 (D): CB 39.678 39.678 42.009 -2.331 RESID 58 (D): H 8.130 8.130 8.030 0.100 RESID 59 (G): N 109.195 109.195 110.928 -1.733 RESID 59 (G): C 175.139 175.139 174.612 0.527 RESID 59 (G): CA 47.264 47.264 45.217 2.047 RESID 59 (G): H 7.694 7.694 8.106 -0.412 RESID 60 (N): HA 4.605 4.605 4.749 -0.144 RESID 61 (G): N 113.316 113.316 109.986 3.330 RESID 61 (G): C 173.234 173.234 173.163 0.071 RESID 61 (G): CA 45.698 45.698 45.052 0.646 RESID 61 (G): H 10.633 10.633 8.449 2.184 RESID 62 (T): N 108.892 108.892 109.809 -0.917 RESID 62 (T): HA 4.736 4.736 4.718 0.018 RESID 62 (T): C 173.091 173.091 172.867 0.224 RESID 62 (T): CA 59.617 59.617 59.510 0.107 RESID 62 (T): CB 72.004 72.004 72.264 -0.260 RESID 62 (T): H 7.673 7.673 8.144 -0.471 RESID 63 (I): N 123.324 123.324 122.666 0.658 RESID 63 (I): HA 5.129 5.129 4.666 0.463 RESID 63 (I): C 175.652 175.652 175.139 0.513 RESID 63 (I): CA 60.486 60.486 60.754 -0.268 RESID 63 (I): CB 39.957 39.957 40.467 -0.510 RESID 63 (I): H 8.907 8.907 8.729 0.178 RESID 64 (D): N 128.253 128.253 128.259 -0.006 RESID 64 (D): HA 5.321 5.321 4.875 0.446 RESID 64 (D): C 176.431 176.431 177.561 -1.130 RESID 64 (D): CA 52.331 52.331 53.994 -1.663 RESID 64 (D): CB 42.053 42.053 42.957 -0.904 RESID 64 (D): H 8.864 8.864 9.251 -0.387 RESID 65 (F): N 118.583 118.583 121.345 -2.762 RESID 65 (F): HA 3.860 3.860 4.596 -0.736 RESID 65 (F): C 173.458 173.458 174.501 -1.043 RESID 65 (F): CA 63.799 63.799 61.720 2.079 RESID 65 (F): CB 35.880 35.880 36.763 -0.882 RESID 65 (F): H 8.962 8.962 8.905 0.057 RESID 66 (P): HA 4.118 4.118 3.658 0.460 RESID 66 (P): C 180.038 180.038 178.588 1.450 RESID 66 (P): CA 66.690 66.690 64.924 1.766 RESID 66 (P): CB 30.677 30.677 30.900 -0.223 RESID 67 (E): N 118.402 118.402 119.635 -1.233 RESID 67 (E): C 178.737 178.737 178.614 0.123 RESID 67 (E): CA 59.008 59.008 59.761 -0.753 RESID 67 (E): CB 29.685 29.685 28.990 0.695 RESID 67 (E): H 7.953 7.953 8.166 -0.213 RESID 68 (F): N 123.421 123.421 119.744 3.677 RESID 68 (F): HA 3.972 3.972 4.254 -0.282 RESID 68 (F): C 177.184 177.184 177.368 -0.184 RESID 68 (F): CA 61.338 61.338 61.505 -0.167 RESID 68 (F): CB 39.969 39.969 39.301 0.668 RESID 68 (F): H 8.928 8.928 7.655 1.273 RESID 69 (L): N 119.284 119.284 120.050 -0.766 RESID 69 (L): HA 3.335 3.335 3.669 -0.334 RESID 69 (L): C 178.987 178.987 178.439 0.548 RESID 69 (L): CA 57.862 57.862 58.871 -1.009 RESID 69 (L): CB 40.832 40.832 41.583 -0.751 RESID 69 (L): H 8.374 8.374 7.529 0.845 RESID 70 (T): N 116.017 116.017 113.167 2.850 RESID 70 (T): HA 4.338 4.338 3.770 0.568 RESID 70 (T): C 176.169 176.169 176.673 -0.504 RESID 70 (T): CA 66.700 66.700 65.570 1.130 RESID 70 (T): CB 68.379 68.379 68.788 -0.409 RESID 70 (T): H 7.493 7.493 7.836 -0.343 RESID 71 (M): N 121.915 121.915 120.651 1.264 RESID 71 (M): HA 3.718 3.718 3.996 -0.278 RESID 71 (M): C 178.190 178.190 178.252 -0.062 RESID 71 (M): CA 59.335 59.335 58.904 0.430 RESID 71 (M): CB 33.894 33.894 32.495 1.399 RESID 71 (M): H 7.924 7.924 7.850 0.074 RESID 72 (M): N 116.973 116.973 114.110 2.863 RESID 72 (M): HA 3.968 3.968 4.531 -0.563 RESID 72 (M): C 178.211 178.211 177.905 0.306 RESID 72 (M): CA 56.059 56.059 57.679 -1.620 RESID 72 (M): CB 31.639 31.639 32.315 -0.676 RESID 72 (M): H 8.276 8.276 7.991 0.285 RESID 73 (A): N 122.499 122.499 124.230 -1.731 RESID 73 (A): HA 3.950 3.950 4.072 -0.122 RESID 73 (A): C 180.231 180.231 179.890 0.341 RESID 73 (A): CA 54.953 54.953 54.881 0.072 RESID 73 (A): CB 18.032 18.032 17.627 0.405 RESID 73 (A): H 8.240 8.240 8.337 -0.097 RESID 74 (R): N 116.098 116.098 116.773 -0.675 RESID 74 (R): HA 3.992 3.992 4.054 -0.062 RESID 74 (R): C 178.567 178.567 178.600 -0.033 RESID 74 (R): CA 58.825 58.825 58.176 0.649 RESID 74 (R): CB 30.075 30.075 29.483 0.592 RESID 74 (R): H 7.420 7.420 7.733 -0.313 RESID 75 (K): N 119.046 119.046 119.067 -0.021 RESID 75 (K): HA 4.043 4.043 4.303 -0.260 RESID 75 (K): C 179.045 179.045 178.061 0.984 RESID 75 (K): CA 57.889 57.889 57.012 0.877 RESID 75 (K): CB 31.766 31.766 32.036 -0.270 RESID 75 (K): H 7.862 7.862 8.110 -0.248 RESID 76 (M): N 116.772 116.772 118.334 -1.562 RESID 76 (M): H 8.099 8.099 8.221 -0.122 RESID 78 (D): HA 4.634 4.634 4.427 0.207 RESID 78 (D): C 176.395 176.395 176.579 -0.184 RESID 78 (D): CA 54.644 54.644 55.129 -0.485 RESID 78 (D): CB 41.474 41.474 39.910 1.564 RESID 79 (T): N 113.904 113.904 109.984 3.920 RESID 79 (T): HA 4.215 4.215 4.351 -0.137 RESID 79 (T): C 174.204 174.204 174.708 -0.504 RESID 79 (T): CA 62.264 62.264 63.048 -0.784 RESID 79 (T): CB 69.884 69.884 70.115 -0.231 RESID 79 (T): H 8.039 8.039 8.235 -0.196 RESID 80 (D): N 123.572 123.572 122.170 1.402 RESID 80 (D): HA 4.720 4.720 4.868 -0.148 RESID 80 (D): C 176.221 176.221 175.870 0.351 RESID 80 (D): CA 54.315 54.315 54.472 -0.157 RESID 80 (D): CB 41.427 41.427 41.776 -0.349 RESID 80 (D): H 8.441 8.441 8.000 0.441 RESID 81 (S): N 117.879 117.879 118.200 -0.321 RESID 81 (S): HA 3.925 3.925 4.347 -0.422 RESID 81 (S): C 175.264 175.264 175.754 -0.490 RESID 81 (S): CA 58.860 58.860 60.521 -1.661 RESID 81 (S): CB 63.790 63.790 63.859 -0.069 RESID 81 (S): H 8.503 8.503 8.649 -0.146 RESID 82 (E): N 123.206 123.206 121.513 1.693 RESID 82 (E): HA 4.058 4.058 3.955 0.103 RESID 82 (E): C 178.378 178.378 178.643 -0.265 RESID 82 (E): CA 59.586 59.586 60.149 -0.563 RESID 82 (E): CB 29.603 29.603 29.327 0.276 RESID 82 (E): H 8.563 8.563 8.810 -0.247 RESID 83 (E): N 119.262 119.262 118.222 1.040 RESID 83 (E): HA 3.957 3.957 4.005 -0.048 RESID 83 (E): C 178.606 178.606 179.486 -0.880 RESID 83 (E): CA 59.669 59.669 59.539 0.130 RESID 83 (E): CB 29.355 29.355 28.970 0.385 RESID 83 (E): H 7.728 7.728 8.439 -0.711 RESID 84 (E): N 118.432 118.432 119.299 -0.867 RESID 84 (E): HA 4.107 4.107 3.987 0.120 RESID 84 (E): C 179.436 179.436 179.232 0.204 RESID 84 (E): CA 59.503 59.503 59.517 -0.014 RESID 84 (E): CB 29.107 29.107 29.580 -0.473 RESID 84 (E): H 8.346 8.346 7.944 0.402 RESID 85 (I): N 120.925 120.925 120.633 0.292 RESID 85 (I): HA 3.748 3.748 3.743 0.005 RESID 85 (I): C 177.661 177.661 177.864 -0.203 RESID 85 (I): CA 65.490 65.490 66.132 -0.642 RESID 85 (I): CB 37.431 37.431 37.920 -0.489 RESID 85 (I): H 7.821 7.821 8.221 -0.400 RESID 86 (R): N 121.916 121.916 119.232 2.684 RESID 86 (R): HA 4.136 4.136 4.149 -0.013 RESID 86 (R): C 179.208 179.208 178.734 0.474 RESID 86 (R): CA 60.371 60.371 59.571 0.800 RESID 86 (R): CB 30.098 30.098 29.519 0.579 RESID 86 (R): H 8.432 8.432 8.312 0.120 RESID 87 (E): N 118.261 118.261 119.914 -1.653 RESID 87 (E): HA 4.112 4.112 3.986 0.126 RESID 87 (E): C 178.516 178.516 178.777 -0.261 RESID 87 (E): CA 59.025 59.025 59.194 -0.169 RESID 87 (E): CB 29.170 29.170 28.729 0.441 RESID 87 (E): H 8.225 8.225 8.285 -0.060 RESID 88 (A): N 121.009 121.009 122.854 -1.845 RESID 88 (A): HA 3.827 3.827 3.528 0.299 RESID 88 (A): C 177.947 177.947 178.159 -0.212 RESID 88 (A): CA 54.861 54.861 55.001 -0.140 RESID 88 (A): CB 17.955 17.955 18.393 -0.438 RESID 88 (A): H 7.789 7.789 7.998 -0.209 RESID 89 (F): N 117.164 117.164 118.567 -1.403 RESID 89 (F): C 176.134 176.134 177.320 -1.186 RESID 89 (F): CA 62.650 62.650 60.504 2.146 RESID 89 (F): CB 38.893 38.893 38.928 -0.035 RESID 89 (F): H 8.337 8.337 7.640 0.697 RESID 90 (R): N 114.900 114.900 117.847 -2.947 RESID 90 (R): HA 3.914 3.914 3.966 -0.052 RESID 90 (R): C 178.296 178.296 177.547 0.749 RESID 90 (R): CA 59.079 59.079 57.869 1.210 RESID 90 (R): CB 30.093 30.093 30.227 -0.134 RESID 90 (R): H 7.681 7.681 7.850 -0.169 RESID 91 (V): N 116.927 116.927 115.142 1.785 RESID 91 (V): HA 3.607 3.607 3.852 -0.245 RESID 91 (V): C 177.964 177.964 177.518 0.446 RESID 91 (V): CA 64.960 64.960 64.851 0.109 RESID 91 (V): CB 31.619 31.619 31.695 -0.076 RESID 91 (V): H 7.405 7.405 7.515 -0.110 RESID 92 (F): N 119.026 119.026 117.228 1.798 RESID 92 (F): HA 4.362 4.362 4.328 0.034 RESID 92 (F): C 177.639 177.639 176.344 1.295 RESID 92 (F): CA 57.721 57.721 58.059 -0.338 RESID 92 (F): CB 38.427 38.427 38.618 -0.191 RESID 92 (F): H 7.886 7.886 7.488 0.398 RESID 93 (D): N 118.238 118.238 118.709 -0.471 RESID 93 (D): HA 4.462 4.462 4.703 -0.241 RESID 93 (D): C 176.979 176.979 176.706 0.273 RESID 93 (D): CA 52.148 52.148 53.417 -1.269 RESID 93 (D): CB 38.149 38.149 39.860 -1.711 RESID 93 (D): H 8.009 8.009 7.338 0.671 RESID 94 (K): N 125.792 125.792 125.901 -0.109 RESID 94 (K): C 178.213 178.213 177.557 0.656 RESID 94 (K): CA 59.318 59.318 58.926 0.392 RESID 94 (K): CB 31.028 31.028 32.517 -1.489 RESID 94 (K): H 7.428 7.428 8.120 -0.692 RESID 95 (D): N 113.833 113.833 115.132 -1.299 RESID 95 (D): C 177.718 177.718 176.785 0.933 RESID 95 (D): CA 52.945 52.945 54.409 -1.464 RESID 95 (D): CB 39.743 39.743 41.076 -1.333 RESID 95 (D): H 8.159 8.159 7.958 0.201 RESID 96 (G): N 109.414 109.414 108.003 1.411 RESID 96 (G): C 175.093 175.093 175.321 -0.228 RESID 96 (G): CA 47.254 47.254 45.730 1.524 RESID 96 (G): H 7.848 7.848 7.611 0.237 RESID 97 (N): N 119.590 119.590 118.560 1.030 RESID 97 (N): HA 4.612 4.612 4.509 0.103 RESID 97 (N): C 175.937 175.937 176.468 -0.531 RESID 97 (N): CA 52.888 52.888 53.773 -0.885 RESID 97 (N): CB 38.320 38.320 39.544 -1.224 RESID 97 (N): H 8.338 8.338 8.759 -0.421 RESID 98 (G): N 112.940 112.940 107.735 5.205 RESID 98 (G): C 172.429 172.429 172.540 -0.111 RESID 98 (G): CA 45.092 45.092 44.957 0.135 RESID 98 (G): H 10.695 10.695 8.889 1.806 RESID 99 (Y): N 115.544 115.544 117.704 -2.160 RESID 99 (Y): HA 5.087 5.087 5.231 -0.144 RESID 99 (Y): C 174.859 174.859 174.684 0.175 RESID 99 (Y): CA 56.018 56.018 57.009 -0.991 RESID 99 (Y): CB 43.353 43.353 42.294 1.059 RESID 99 (Y): H 7.597 7.597 8.254 -0.657 RESID 100 (I): N 127.078 127.078 124.644 2.434 RESID 100 (I): HA 4.789 4.789 4.671 0.118 RESID 100 (I): C 175.387 175.387 176.258 -0.871 RESID 100 (I): CA 61.006 61.006 60.867 0.139 RESID 100 (I): CB 38.790 38.790 39.102 -0.312 RESID 100 (I): H 10.267 10.267 9.343 0.924 RESID 101 (S): N 124.102 124.102 123.757 0.345 RESID 101 (S): HA 4.417 4.417 5.184 -0.767 RESID 101 (S): C 175.360 175.360 175.454 -0.094 RESID 101 (S): CA 56.036 56.036 57.820 -1.784 RESID 101 (S): CB 66.896 66.896 64.978 1.918 RESID 101 (S): H 8.985 8.985 8.279 0.706 RESID 102 (A): N 122.780 122.780 124.267 -1.487 RESID 102 (A): HA 3.744 3.744 3.974 -0.230 RESID 102 (A): C 179.175 179.175 178.661 0.514 RESID 102 (A): CA 56.290 56.290 55.616 0.674 RESID 102 (A): CB 18.027 18.027 18.243 -0.216 RESID 102 (A): H 9.269 9.269 8.955 0.314 RESID 103 (A): N 118.513 118.513 120.995 -2.482 RESID 103 (A): HA 4.011 4.011 4.030 -0.019 RESID 103 (A): C 181.521 181.521 179.624 1.897 RESID 103 (A): CA 55.354 55.354 55.194 0.160 RESID 103 (A): CB 18.291 18.291 18.331 -0.040 RESID 103 (A): H 8.321 8.321 8.396 -0.075 RESID 104 (E): N 119.550 119.550 119.150 0.400 RESID 104 (E): HA 4.006 4.006 3.990 0.016 RESID 104 (E): C 179.750 179.750 179.185 0.565 RESID 104 (E): CA 59.169 59.169 59.617 -0.448 RESID 104 (E): CB 29.215 29.215 29.340 -0.125 RESID 104 (E): H 7.867 7.867 8.370 -0.503 RESID 105 (L): N 122.688 122.688 121.083 1.605 RESID 105 (L): HA 3.918 3.918 3.912 0.006 RESID 105 (L): C 178.233 178.233 177.746 0.487 RESID 105 (L): CA 57.734 57.734 58.308 -0.574 RESID 105 (L): CB 42.020 42.020 41.823 0.197 RESID 105 (L): H 8.746 8.746 8.234 0.512 RESID 106 (R): N 118.835 118.835 118.080 0.755 RESID 106 (R): HA 3.650 3.650 3.770 -0.120 RESID 106 (R): C 178.742 178.742 178.322 0.420 RESID 106 (R): CA 59.963 59.963 59.423 0.540 RESID 106 (R): CB 30.046 30.046 29.164 0.882 RESID 106 (R): H 8.684 8.684 8.266 0.418 RESID 107 (H): N 119.258 119.258 120.744 -1.486 RESID 107 (H): HA 4.267 4.267 4.450 -0.183 RESID 107 (H): C 177.244 177.244 177.440 -0.196 RESID 107 (H): CA 60.152 60.152 59.683 0.469 RESID 107 (H): CB 30.575 30.575 30.380 0.195 RESID 107 (H): H 7.691 7.691 8.229 -0.538 RESID 108 (V): N 118.996 118.996 120.382 -1.386 RESID 108 (V): HA 3.438 3.438 3.845 -0.407 RESID 108 (V): C 177.998 177.998 178.435 -0.437 RESID 108 (V): CA 66.431 66.431 66.031 0.400 RESID 108 (V): CB 31.424 31.424 31.346 0.078 RESID 108 (V): H 7.599 7.599 8.251 -0.652 RESID 109 (M): N 114.880 114.880 119.844 -4.964 RESID 109 (M): C 179.119 179.119 177.696 1.423 RESID 109 (M): CA 56.979 56.979 58.534 -1.555 RESID 109 (M): CB 29.253 29.253 32.228 -2.975 RESID 109 (M): H 7.911 7.911 8.291 -0.380 RESID 110 (T): N 116.943 116.943 113.657 3.286 RESID 110 (T): HA 4.229 4.229 3.872 0.357 RESID 110 (T): C 178.506 178.506 177.180 1.326 RESID 110 (T): CA 66.573 66.573 65.411 1.162 RESID 110 (T): CB 68.575 68.575 68.510 0.065 RESID 110 (T): H 8.353 8.353 8.105 0.248 RESID 111 (N): N 123.829 123.829 119.947 3.882 RESID 111 (N): HA 4.362 4.362 4.355 0.007 RESID 111 (N): C 177.197 177.197 176.910 0.287 RESID 111 (N): CA 55.959 55.959 55.545 0.414 RESID 111 (N): CB 37.223 37.223 37.840 -0.617 RESID 111 (N): H 8.053 8.053 8.019 0.034 RESID 112 (L): N 119.036 119.036 116.502 2.534 RESID 112 (L): HA 4.170 4.170 4.105 0.065 RESID 112 (L): C 176.377 176.377 177.838 -1.461 RESID 112 (L): CA 55.505 55.505 56.055 -0.550 RESID 112 (L): CB 42.360 42.360 41.920 0.440 RESID 112 (L): H 7.794 7.794 7.271 0.523 RESID 113 (G): N 106.045 106.045 104.522 1.523 RESID 113 (G): C 174.248 174.248 174.308 -0.060 RESID 113 (G): CA 45.307 45.307 44.407 0.900 RESID 113 (G): H 7.741 7.741 7.973 -0.232 RESID 114 (E): N 120.556 120.556 119.636 0.920 RESID 114 (E): HA 4.310 4.310 4.735 -0.425 RESID 114 (E): C 174.993 174.993 175.558 -0.565 RESID 114 (E): CA 54.637 54.637 54.372 0.265 RESID 114 (E): CB 31.217 31.217 31.848 -0.631 RESID 114 (E): H 7.980 7.980 7.698 0.282 RESID 115 (K): N 124.986 124.986 121.438 3.548 RESID 115 (K): HA 4.334 4.334 4.674 -0.340 RESID 115 (K): C 175.285 175.285 175.273 0.012 RESID 115 (K): CA 55.581 55.581 55.656 -0.075 RESID 115 (K): CB 31.973 31.973 32.792 -0.819 RESID 115 (K): H 8.613 8.613 8.462 0.151 RESID 116 (L): N 125.243 125.243 126.688 -1.445 RESID 116 (L): HA 4.688 4.688 4.538 0.150 RESID 116 (L): C 178.365 178.365 175.596 2.769 RESID 116 (L): CA 54.348 54.348 55.051 -0.703 RESID 116 (L): CB 44.289 44.289 45.489 -1.200 RESID 116 (L): H 8.066 8.066 8.484 -0.418 RESID 117 (T): N 114.324 114.324 112.848 1.476 RESID 117 (T): HA 4.713 4.713 4.628 0.085 RESID 117 (T): C 175.539 175.539 174.748 0.791 RESID 117 (T): CA 60.756 60.756 59.867 0.889 RESID 117 (T): CB 71.144 71.144 71.147 -0.003 RESID 117 (T): H 9.228 9.228 7.876 1.352 RESID 118 (D): N 121.016 121.016 120.236 0.780 RESID 118 (D): HA 4.155 4.155 4.268 -0.113 RESID 118 (D): H 8.919 8.919 8.771 0.148 RESID 119 (E): N 121.016 121.016 118.311 2.705 RESID 119 (E): C 179.204 179.204 178.499 0.705 RESID 119 (E): CA 58.070 58.070 59.311 -1.241 RESID 119 (E): CB 29.044 29.044 29.623 -0.579 RESID 119 (E): H 8.919 8.919 8.217 0.702 RESID 120 (E): N 120.566 120.566 119.329 1.237 RESID 120 (E): HA 4.001 4.001 3.977 0.024 RESID 120 (E): C 180.329 180.329 179.082 1.247 RESID 120 (E): CA 59.091 59.091 58.908 0.183 RESID 120 (E): CB 30.638 30.638 28.954 1.684 RESID 120 (E): H 7.732 7.732 7.726 0.006 RESID 121 (V): N 121.875 121.875 119.425 2.450 RESID 121 (V): HA 3.465 3.465 3.610 -0.145 RESID 121 (V): C 177.477 177.477 178.452 -0.975 RESID 121 (V): CA 67.171 67.171 66.624 0.547 RESID 121 (V): CB 31.434 31.434 30.904 0.530 RESID 121 (V): H 8.104 8.104 7.845 0.259 RESID 122 (D): N 120.566 120.566 118.860 1.706 RESID 122 (D): HA 4.335 4.335 4.338 -0.003 RESID 122 (D): C 179.298 179.298 178.542 0.756 RESID 122 (D): CA 57.839 57.839 57.160 0.679 RESID 122 (D): CB 40.312 40.312 40.790 -0.478 RESID 122 (D): H 8.089 8.089 8.230 -0.141 RESID 123 (E): N 119.821 119.821 120.362 -0.541 RESID 123 (E): HA 4.049 4.049 4.075 -0.026 RESID 123 (E): C 178.749 178.749 178.994 -0.245 RESID 123 (E): CA 59.318 59.318 59.426 -0.108 RESID 123 (E): CB 29.386 29.386 29.530 -0.144 RESID 123 (E): H 8.105 8.105 7.994 0.111 RESID 124 (M): N 119.288 119.288 118.460 0.828 RESID 124 (M): C 180.865 180.865 178.986 1.879 RESID 124 (M): CA 60.684 60.684 59.168 1.516 RESID 124 (M): CB 33.141 33.141 31.990 1.151 RESID 124 (M): H 7.726 7.726 8.117 -0.391 RESID 125 (I): HA 3.729 3.729 4.010 -0.281 RESID 125 (I): C 177.341 177.341 177.975 -0.634 RESID 125 (I): CA 63.801 63.801 63.755 0.046 RESID 125 (I): CB 35.565 35.565 37.101 -1.536 RESID 126 (R): N 118.555 118.555 119.437 -0.882 RESID 126 (R): C 179.164 179.164 177.938 1.226 RESID 126 (R): CA 59.924 59.924 58.939 0.985 RESID 126 (R): CB 29.865 29.865 30.108 -0.243 RESID 126 (R): H 8.380 8.380 8.016 0.364 RESID 127 (E): HA 3.925 3.925 4.326 -0.401 RESID 127 (E): CA 59.057 59.057 57.815 1.242 RESID 127 (E): CB 30.828 30.828 30.172 0.655 RESID 128 (A): N 116.764 116.764 119.338 -2.574 RESID 128 (A): HA 4.417 4.417 4.216 0.201 RESID 128 (A): C 177.885 177.885 176.728 1.157 RESID 128 (A): CA 51.955 51.955 52.271 -0.316 RESID 128 (A): CB 22.567 22.567 19.458 3.109 RESID 128 (A): H 7.152 7.152 7.792 -0.640 RESID 129 (D): N 117.762 117.762 116.892 0.870 RESID 129 (D): HA 4.477 4.477 5.146 -0.669 RESID 129 (D): C 175.935 175.935 176.235 -0.300 RESID 129 (D): CA 54.515 54.515 52.392 2.123 RESID 129 (D): CB 40.745 40.745 43.599 -2.854 RESID 129 (D): H 8.007 8.007 7.651 0.356 RESID 130 (I): N 128.249 128.249 123.384 4.865 RESID 130 (I): HA 3.864 3.864 4.030 -0.166 RESID 130 (I): C 177.764 177.764 177.380 0.384 RESID 130 (I): CA 63.548 63.548 62.076 1.472 RESID 130 (I): CB 38.648 38.648 37.830 0.818 RESID 130 (I): H 8.412 8.412 8.177 0.235 RESID 131 (D): N 116.430 116.430 117.319 -0.889 RESID 131 (D): HA 4.534 4.534 4.698 -0.164 RESID 131 (D): C 178.313 178.313 176.748 1.565 RESID 131 (D): CA 53.884 53.884 54.358 -0.474 RESID 131 (D): CB 39.962 39.962 40.857 -0.895 RESID 131 (D): H 8.254 8.254 8.021 0.233 RESID 132 (G): N 108.460 108.460 108.894 -0.434 RESID 132 (G): C 175.211 175.211 175.014 0.197 RESID 132 (G): CA 47.603 47.603 46.001 1.602 RESID 132 (G): H 7.547 7.547 7.999 -0.452 RESID 133 (D): N 120.909 120.909 119.931 0.978 RESID 133 (D): HA 4.463 4.463 4.557 -0.094 RESID 133 (D): C 177.691 177.691 177.726 -0.035 RESID 133 (D): CA 53.814 53.814 52.971 0.842 RESID 133 (D): CB 40.298 40.298 40.744 -0.446 RESID 133 (D): H 8.339 8.339 7.994 0.345 RESID 134 (G): N 112.704 112.704 107.875 4.829 RESID 134 (G): C 172.722 172.722 173.639 -0.917 RESID 134 (G): CA 46.037 46.037 45.266 0.771 RESID 134 (G): H 10.396 10.396 8.011 2.385 RESID 135 (Q): N 114.799 114.799 118.801 -4.002 RESID 135 (Q): HA 4.864 4.864 5.037 -0.173 RESID 135 (Q): C 174.760 174.760 175.239 -0.479 RESID 135 (Q): CA 53.321 53.321 54.127 -0.806 RESID 135 (Q): CB 32.065 32.065 32.210 -0.145 RESID 135 (Q): H 7.975 7.975 8.228 -0.253 RESID 136 (V): N 125.364 125.364 125.934 -0.570 RESID 136 (V): HA 5.208 5.208 4.705 0.503 RESID 136 (V): C 175.831 175.831 175.660 0.171 RESID 136 (V): CA 61.817 61.817 61.231 0.586 RESID 136 (V): CB 33.674 33.674 33.041 0.632 RESID 136 (V): H 9.169 9.169 9.134 0.035 RESID 137 (N): N 129.155 129.155 125.789 3.366 RESID 137 (N): C 174.737 174.737 175.691 -0.954 RESID 137 (N): CA 51.351 51.351 51.489 -0.138 RESID 137 (N): CB 38.323 38.323 41.626 -3.303 RESID 137 (N): H 9.652 9.652 8.604 1.048 RESID 138 (Y): N 118.504 118.504 122.738 -4.234 RESID 138 (Y): HA 3.279 3.279 3.435 -0.156 RESID 138 (Y): C 176.174 176.174 177.432 -1.258 RESID 138 (Y): CA 62.574 62.574 62.407 0.167 RESID 138 (Y): CB 37.730 37.730 38.135 -0.405 RESID 138 (Y): H 8.460 8.460 8.696 -0.236 RESID 139 (E): N 118.644 118.644 118.136 0.508 RESID 139 (E): HA 3.548 3.548 3.919 -0.371 RESID 139 (E): C 180.265 180.265 178.685 1.580 RESID 139 (E): CA 60.486 60.486 60.320 0.166 RESID 139 (E): CB 28.991 28.991 28.865 0.126 RESID 139 (E): H 8.136 8.136 8.122 0.014 RESID 140 (E): N 120.030 120.030 117.369 2.661 RESID 140 (E): HA 3.888 3.888 4.013 -0.125 RESID 140 (E): C 179.627 179.627 178.267 1.360 RESID 140 (E): CA 58.677 58.677 58.650 0.027 RESID 140 (E): CB 29.727 29.727 28.941 0.786 RESID 140 (E): H 8.798 8.798 8.544 0.254 RESID 141 (F): N 123.154 123.154 122.249 0.905 RESID 141 (F): HA 3.697 3.697 3.864 -0.167 RESID 141 (F): C 176.952 176.952 177.006 -0.054 RESID 141 (F): CA 62.052 62.052 61.164 0.888 RESID 141 (F): CB 40.131 40.131 39.263 0.868 RESID 141 (F): H 8.633 8.633 8.022 0.611 RESID 142 (V): N 120.046 120.046 114.688 5.358 RESID 142 (V): HA 2.956 2.956 3.469 -0.513 RESID 142 (V): C 179.627 179.627 177.830 1.797 RESID 142 (V): CA 67.243 67.243 64.936 2.307 RESID 142 (V): CB 31.140 31.140 30.710 0.430 RESID 142 (V): H 8.894 8.894 7.825 1.069 RESID 143 (Q): N 118.996 118.996 118.743 0.253 RESID 143 (Q): HA 3.776 3.776 4.047 -0.271 RESID 143 (Q): C 178.443 178.443 178.354 0.089 RESID 143 (Q): CA 59.129 59.129 57.990 1.139 RESID 143 (Q): CB 27.743 27.743 27.986 -0.243 RESID 143 (Q): H 7.627 7.627 7.374 0.253 RESID 144 (M): N 116.361 116.361 118.230 -1.869 RESID 144 (M): HA 4.169 4.169 4.129 0.040 RESID 144 (M): C 178.418 178.418 176.207 2.211 RESID 144 (M): CA 56.137 56.137 57.677 -1.540 RESID 144 (M): CB 31.095 31.095 31.793 -0.698 RESID 144 (M): H 7.179 7.179 7.277 -0.098 RESID 145 (M): N 115.373 115.373 114.733 0.640 RESID 145 (M): HA 4.334 4.334 4.448 -0.114 RESID 145 (M): C 177.217 177.217 176.373 0.844 RESID 145 (M): CA 55.296 55.296 55.743 -0.447 RESID 145 (M): CB 34.458 34.458 33.410 1.048 RESID 145 (M): H 7.776 7.776 7.147 0.629 RESID 146 (T): N 107.988 107.988 111.950 -3.962 RESID 146 (T): HA 4.239 4.239 4.371 -0.132 RESID 146 (T): C 175.378 175.378 174.726 0.652 RESID 146 (T): CA 61.625 61.625 61.460 0.165 RESID 146 (T): CB 70.817 70.817 67.697 3.120 RESID 146 (T): H 7.736 7.736 7.476 0.260 RESID 147 (G): N 110.157 110.157 110.688 -0.531 RESID 147 (G): C 174.046 174.046 174.021 0.025 RESID 147 (G): CA 45.544 45.544 44.795 0.749 RESID 147 (G): H 7.793 7.793 7.553 0.240 RESID 150 (T): HA 4.239 4.239 4.439 -0.200 RESID 150 (T): C 174.397 174.397 174.406 -0.009 RESID 150 (T): CA 61.260 61.260 61.683 -0.423 RESID 150 (T): CB 70.358 70.358 69.362 0.996 RESID 151 (A): N 126.304 126.304 123.480 2.824 RESID 151 (A): HA 4.288 4.288 4.370 -0.082 RESID 151 (A): C 177.678 177.678 177.416 0.262 RESID 151 (A): CA 52.148 52.148 52.025 0.123 RESID 151 (A): CB 19.419 19.419 19.672 -0.253 RESID 151 (A): H 8.618 8.618 7.407 1.211 RESID 152 (A): N 123.861 123.861 121.937 1.924 RESID 152 (A): HA 4.118 4.118 4.411 -0.293 RESID 152 (A): C 178.823 178.823 178.477 0.346 RESID 152 (A): CA 53.494 53.494 51.495 1.999 RESID 152 (A): CB 18.757 18.757 18.246 0.511 RESID 152 (A): H 8.354 8.354 8.642 -0.288 RESID 153 (G): N 109.984 109.984 107.492 2.492 RESID 153 (G): C 174.389 174.389 175.586 -1.197 RESID 153 (G): CA 45.131 45.131 47.160 -2.029 RESID 153 (G): H 9.028 9.028 8.375 0.653 RESID 154 (S): N 113.934 113.934 118.280 -4.346 RESID 154 (S): HA 4.255 4.255 4.010 0.245 RESID 154 (S): C 177.929 177.929 176.522 1.407 RESID 154 (S): CA 59.379 59.379 61.231 -1.852 RESID 154 (S): CB 64.090 64.090 62.333 1.757 RESID 154 (S): H 7.962 7.962 8.126 -0.164 RESID 155 (G): N 115.337 115.337 109.907 5.430 RESID 155 (G): C 175.891 175.891 175.611 0.280 RESID 155 (G): CA 47.646 47.646 46.659 0.987 RESID 155 (G): H 9.451 9.451 7.812 1.639 RESID 156 (W): N 119.600 119.600 121.660 -2.060 RESID 156 (W): HA 4.271 4.271 4.276 -0.005 RESID 156 (W): C 178.947 178.947 179.017 -0.070 RESID 156 (W): CA 60.164 60.164 60.476 -0.312 RESID 156 (W): CB 29.603 29.603 29.088 0.515 RESID 156 (W): H 8.542 8.542 7.358 1.184 RESID 157 (R): N 118.583 118.583 119.281 -0.698 RESID 157 (R): HA 3.982 3.982 4.059 -0.077 RESID 157 (R): C 177.894 177.894 178.629 -0.735 RESID 157 (R): CA 59.338 59.338 58.447 0.891 RESID 157 (R): CB 30.057 30.057 29.466 0.591 RESID 157 (R): H 7.747 7.747 8.530 -0.783 RESID 158 (K): N 117.033 117.033 120.354 -3.321 RESID 158 (K): HA 3.943 3.943 3.988 -0.045 RESID 158 (K): C 176.973 176.973 179.041 -2.068 RESID 158 (K): CA 60.374 60.374 60.342 0.032 RESID 158 (K): CB 32.291 32.291 32.237 0.054 RESID 158 (K): H 7.529 7.529 8.068 -0.539 RESID 159 (I): N 116.553 116.553 120.104 -3.551 RESID 159 (I): HA 3.544 3.544 3.752 -0.208 RESID 159 (I): C 176.894 176.894 177.150 -0.256 RESID 159 (I): CA 65.516 65.516 65.014 0.502 RESID 159 (I): CB 37.804 37.804 38.014 -0.210 RESID 159 (I): H 7.348 7.348 8.230 -0.882 RESID 160 (K): N 119.278 119.278 120.531 -1.253 RESID 160 (K): HA 4.039 4.039 4.262 -0.223 RESID 160 (K): C 178.566 178.566 179.040 -0.474 RESID 160 (K): CA 60.374 60.374 60.083 0.291 RESID 160 (K): CB 32.818 32.818 32.416 0.402 RESID 160 (K): H 8.225 8.225 8.055 0.170 RESID 161 (L): N 117.056 117.056 120.300 -3.244 RESID 161 (L): HA 4.060 4.060 4.127 -0.067 RESID 161 (L): C 178.977 178.977 178.536 0.441 RESID 161 (L): CA 58.024 58.024 57.499 0.525 RESID 161 (L): CB 41.982 41.982 40.934 1.048 RESID 161 (L): H 8.057 8.057 8.508 -0.451 RESID 162 (A): N 121.814 121.814 122.279 -0.465 RESID 162 (A): HA 4.092 4.092 4.153 -0.061 RESID 162 (A): C 178.374 178.374 179.734 -1.360 RESID 162 (A): CA 55.790 55.790 55.453 0.337 RESID 162 (A): CB 18.325 18.325 18.692 -0.367 RESID 162 (A): H 8.170 8.170 8.386 -0.216 RESID 163 (V): N 115.449 115.449 115.655 -0.206 RESID 163 (V): HA 3.618 3.618 3.875 -0.257 RESID 163 (V): C 178.362 178.362 177.775 0.587 RESID 163 (V): CA 66.272 66.272 65.000 1.272 RESID 163 (V): CB 32.037 32.037 30.650 1.387 RESID 163 (V): H 8.499 8.499 8.126 0.373 RESID 164 (R): N 115.775 115.775 120.851 -5.076 RESID 164 (R): HA 4.197 4.197 4.239 -0.042 RESID 164 (R): C 178.938 178.938 179.388 -0.450 RESID 164 (R): CA 57.683 57.683 59.444 -1.761 RESID 164 (R): CB 29.834 29.834 30.381 -0.547 RESID 164 (R): H 8.165 8.165 8.348 -0.183 RESID 165 (G): N 105.570 105.570 106.691 -1.121 RESID 165 (G): C 173.134 173.134 175.117 -1.983 RESID 165 (G): CA 46.742 46.742 46.401 0.341 RESID 165 (G): H 8.455 8.455 8.515 -0.060 RESID 166 (A): N 120.648 120.648 122.732 -2.084 RESID 166 (A): HA 4.342 4.342 4.155 0.187 RESID 166 (A): C 176.155 176.155 177.105 -0.950 RESID 166 (A): CA 51.773 51.773 53.676 -1.903 RESID 166 (A): CB 19.478 19.478 19.070 0.408 RESID 166 (A): H 7.826 7.826 7.846 -0.020 RESID 167 (Q): N 117.315 117.315 117.494 -0.179 RESID 167 (Q): HA 4.277 4.277 4.418 -0.141 RESID 167 (Q): C 175.571 175.571 175.403 0.168 RESID 167 (Q): CA 55.927 55.927 54.589 1.338 RESID 167 (Q): CB 30.185 30.185 29.915 0.270 RESID 167 (Q): H 7.498 7.498 7.484 0.014 RESID 168 (A): N 126.706 126.706 130.067 -3.361 RESID 168 (A): HA 4.279 4.279 3.982 0.297 RESID 168 (A): C 177.227 177.227 177.159 0.068 RESID 168 (A): CA 52.066 52.066 54.644 -2.578 RESID 168 (A): CB 19.706 19.706 19.170 0.536 RESID 168 (A): H 8.534 8.534 8.623 -0.089 N HA C CA CB H RESID 10 (A): -1.445 0.105 1.424 0.394 0.090 -0.250 RESID 11 (E): 0.329 0.165 0.633 0.338 0.169 0.183 RESID 12 (F): 0.978 0.404 0.306 0.415 0.067 1.232 RESID 13 (K): 3.975 0.048 0.615 0.657 -0.184 0.632 RESID 14 (E): 1.619 0.093 0.825 0.213 0.250 -0.451 RESID 15 (A): 0.286 0.174 -0.818 0.095 -0.141 0.108 RESID 16 (F): 1.094 0.186 0.211 0.841 -0.219 0.655 RESID 17 (S): -2.698 -0.204 -1.473 0.242 0.118 -0.248 RESID 18 (L): -0.638 -0.081 -0.051 -0.314 -0.533 -0.151 RESID 19 (F): 5.644 ----- 0.980 3.993 2.216 0.784 RESID 22 (D): ----- -0.034 ----- -1.933 -0.783 ----- RESID 23 (G): -0.290 ----- 0.505 1.124 ----- -0.885 RESID 24 (D): 1.128 -0.106 -0.348 0.470 -0.688 0.352 RESID 25 (G): 4.391 ----- 0.055 -0.060 ----- 2.328 RESID 26 (T): -0.245 0.013 -0.165 -1.007 0.950 -0.132 RESID 27 (I): 4.664 0.433 1.708 0.627 -2.618 1.253 RESID 28 (T): -2.096 0.004 0.688 -0.299 1.335 0.306 RESID 29 (T): -4.956 0.212 1.079 -0.116 -0.595 0.337 RESID 30 (K): 0.799 0.115 0.869 0.389 0.698 -0.348 RESID 31 (E): 2.555 0.048 0.567 -0.100 0.529 0.321 RESID 32 (L): 2.863 0.368 -0.107 0.093 2.361 1.148 RESID 33 (G): -2.570 ----- -0.765 0.775 ----- 0.209 RESID 34 (T): -1.757 0.074 0.469 0.375 0.178 0.110 RESID 35 (V): -0.168 -0.145 -0.564 -0.268 -0.105 -1.126 RESID 36 (M): 0.955 ----- 0.428 1.730 0.412 -0.052 RESID 37 (R): ----- ----- ----- 0.296 0.352 ----- RESID 38 (S): ----- -0.229 -1.439 0.672 -0.049 ----- RESID 39 (L): -1.498 -0.087 -0.792 0.157 1.285 -0.205 RESID 40 (G): -2.837 ----- 0.186 0.602 ----- -0.174 RESID 41 (Q): -1.070 ----- -0.998 ----- 0.869 0.209 RESID 43 (P): ----- 0.124 1.624 -0.395 -0.734 ----- RESID 44 (T): 1.669 0.153 -0.838 1.357 -0.097 0.872 RESID 45 (E): -0.877 0.067 0.157 -0.160 -0.143 -0.133 RESID 46 (A): -0.548 -0.112 0.407 -0.172 -0.054 -0.215 RESID 47 (E): -3.191 0.014 1.158 -0.655 0.578 -0.213 RESID 48 (L): 0.524 0.121 -0.458 -0.416 1.254 0.554 RESID 49 (Q): -0.371 -0.087 0.127 -0.390 -0.183 0.023 RESID 50 (D): -0.940 0.026 -0.149 0.448 -0.043 -0.051 RESID 51 (M): -0.259 -0.070 0.064 -0.174 0.553 -0.171 RESID 52 (I): -0.933 -0.115 -0.049 -0.097 0.195 -0.624 RESID 53 (N): 1.499 -0.028 0.720 0.466 -0.569 0.537 RESID 54 (E): -1.459 -0.223 -0.194 0.660 -0.079 -0.508 RESID 55 (V): -5.090 0.348 -0.101 -1.625 -0.216 -0.490 RESID 56 (D): 0.561 -0.186 -0.258 -1.207 0.164 -0.331 RESID 57 (A): -25.421 0.040 0.458 0.590 -0.364 -0.797 RESID 58 (D): -2.835 -0.053 0.550 -1.339 -2.331 0.100 RESID 59 (G): -1.733 ----- 0.527 2.047 ----- -0.412 RESID 60 (N): ----- -0.144 ----- ----- ----- ----- RESID 61 (G): 3.330 ----- 0.071 0.646 ----- 2.184 RESID 62 (T): -0.917 0.018 0.224 0.107 -0.260 -0.471 RESID 63 (I): 0.658 0.463 0.513 -0.268 -0.510 0.178 RESID 64 (D): -0.006 0.446 -1.130 -1.663 -0.904 -0.387 RESID 65 (F): -2.762 -0.736 -1.043 2.079 -0.882 0.057 RESID 66 (P): ----- 0.460 1.450 1.766 -0.223 ----- RESID 67 (E): -1.233 ----- 0.123 -0.753 0.695 -0.213 RESID 68 (F): 3.677 -0.282 -0.184 -0.167 0.668 1.273 RESID 69 (L): -0.766 -0.334 0.548 -1.009 -0.751 0.845 RESID 70 (T): 2.850 0.568 -0.504 1.130 -0.409 -0.343 RESID 71 (M): 1.264 -0.278 -0.062 0.430 1.399 0.074 RESID 72 (M): 2.863 -0.563 0.306 -1.620 -0.676 0.285 RESID 73 (A): -1.731 -0.122 0.341 0.072 0.405 -0.097 RESID 74 (R): -0.675 -0.062 -0.033 0.649 0.592 -0.313 RESID 75 (K): -0.021 -0.260 0.984 0.877 -0.270 -0.248 RESID 76 (M): -1.562 ----- ----- ----- ----- -0.122 RESID 78 (D): ----- 0.207 -0.184 -0.485 1.564 ----- RESID 79 (T): 3.920 -0.137 -0.504 -0.784 -0.231 -0.196 RESID 80 (D): 1.402 -0.148 0.351 -0.157 -0.349 0.441 RESID 81 (S): -0.321 -0.422 -0.490 -1.661 -0.069 -0.146 RESID 82 (E): 1.693 0.103 -0.265 -0.563 0.276 -0.247 RESID 83 (E): 1.040 -0.048 -0.880 0.130 0.385 -0.711 RESID 84 (E): -0.867 0.120 0.204 -0.014 -0.473 0.402 RESID 85 (I): 0.292 0.005 -0.203 -0.642 -0.489 -0.400 RESID 86 (R): 2.684 -0.013 0.474 0.800 0.579 0.120 RESID 87 (E): -1.653 0.126 -0.261 -0.169 0.441 -0.060 RESID 88 (A): -1.845 0.299 -0.212 -0.140 -0.438 -0.209 RESID 89 (F): -1.403 ----- -1.186 2.146 -0.035 0.697 RESID 90 (R): -2.947 -0.052 0.749 1.210 -0.134 -0.169 RESID 91 (V): 1.785 -0.245 0.446 0.109 -0.076 -0.110 RESID 92 (F): 1.798 0.034 1.295 -0.338 -0.191 0.398 RESID 93 (D): -0.471 -0.241 0.273 -1.269 -1.711 0.671 RESID 94 (K): -0.109 ----- 0.656 0.392 -1.489 -0.692 RESID 95 (D): -1.299 ----- 0.933 -1.464 -1.333 0.201 RESID 96 (G): 1.411 ----- -0.228 1.524 ----- 0.237 RESID 97 (N): 1.030 0.103 -0.531 -0.885 -1.224 -0.421 RESID 98 (G): 5.205 ----- -0.111 0.135 ----- 1.806 RESID 99 (Y): -2.160 -0.144 0.175 -0.991 1.059 -0.657 RESID 100 (I): 2.434 0.118 -0.871 0.139 -0.312 0.924 RESID 101 (S): 0.345 -0.767 -0.094 -1.784 1.918 0.706 RESID 102 (A): -1.487 -0.230 0.514 0.674 -0.216 0.314 RESID 103 (A): -2.482 -0.019 1.897 0.160 -0.040 -0.075 RESID 104 (E): 0.400 0.016 0.565 -0.448 -0.125 -0.503 RESID 105 (L): 1.605 0.006 0.487 -0.574 0.197 0.512 RESID 106 (R): 0.755 -0.120 0.420 0.540 0.882 0.418 RESID 107 (H): -1.486 -0.183 -0.196 0.469 0.195 -0.538 RESID 108 (V): -1.386 -0.407 -0.437 0.400 0.078 -0.652 RESID 109 (M): -4.964 ----- 1.423 -1.555 -2.975 -0.380 RESID 110 (T): 3.286 0.357 1.326 1.162 0.065 0.248 RESID 111 (N): 3.882 0.007 0.287 0.414 -0.617 0.034 RESID 112 (L): 2.534 0.065 -1.461 -0.550 0.440 0.523 RESID 113 (G): 1.523 ----- -0.060 0.900 ----- -0.232 RESID 114 (E): 0.920 -0.425 -0.565 0.265 -0.631 0.282 RESID 115 (K): 3.548 -0.340 0.012 -0.075 -0.819 0.151 RESID 116 (L): -1.445 0.150 2.769 -0.703 -1.200 -0.418 RESID 117 (T): 1.476 0.085 0.791 0.889 -0.003 1.352 RESID 118 (D): 0.780 -0.113 ----- ----- ----- 0.148 RESID 119 (E): 2.705 ----- 0.705 -1.241 -0.579 0.702 RESID 120 (E): 1.237 0.024 1.247 0.183 1.684 0.006 RESID 121 (V): 2.450 -0.145 -0.975 0.547 0.530 0.259 RESID 122 (D): 1.706 -0.003 0.756 0.679 -0.478 -0.141 RESID 123 (E): -0.541 -0.026 -0.245 -0.108 -0.144 0.111 RESID 124 (M): 0.828 ----- 1.879 1.516 1.151 -0.391 RESID 125 (I): ----- -0.281 -0.634 0.046 -1.536 ----- RESID 126 (R): -0.882 ----- 1.226 0.985 -0.243 0.364 RESID 127 (E): ----- -0.401 ----- 1.242 0.655 ----- RESID 128 (A): -2.574 0.201 1.157 -0.316 3.109 -0.640 RESID 129 (D): 0.870 -0.669 -0.300 2.123 -2.854 0.356 RESID 130 (I): 4.865 -0.166 0.384 1.472 0.818 0.235 RESID 131 (D): -0.889 -0.164 1.565 -0.474 -0.895 0.233 RESID 132 (G): -0.434 ----- 0.197 1.602 ----- -0.452 RESID 133 (D): 0.978 -0.094 -0.035 0.842 -0.446 0.345 RESID 134 (G): 4.829 ----- -0.917 0.771 ----- 2.385 RESID 135 (Q): -4.002 -0.173 -0.479 -0.806 -0.145 -0.253 RESID 136 (V): -0.570 0.503 0.171 0.586 0.632 0.035 RESID 137 (N): 3.366 ----- -0.954 -0.138 -3.303 1.048 RESID 138 (Y): -4.234 -0.156 -1.258 0.167 -0.405 -0.236 RESID 139 (E): 0.508 -0.371 1.580 0.166 0.126 0.014 RESID 140 (E): 2.661 -0.125 1.360 0.027 0.786 0.254 RESID 141 (F): 0.905 -0.167 -0.054 0.888 0.868 0.611 RESID 142 (V): 5.358 -0.513 1.797 2.307 0.430 1.069 RESID 143 (Q): 0.253 -0.271 0.089 1.139 -0.243 0.253 RESID 144 (M): -1.869 0.040 2.211 -1.540 -0.698 -0.098 RESID 145 (M): 0.640 -0.114 0.844 -0.447 1.048 0.629 RESID 146 (T): -3.962 -0.132 0.652 0.165 3.120 0.260 RESID 147 (G): -0.531 ----- 0.025 0.749 ----- 0.240 RESID 150 (T): ----- -0.200 -0.009 -0.423 0.996 ----- RESID 151 (A): 2.824 -0.082 0.262 0.123 -0.253 1.211 RESID 152 (A): 1.924 -0.293 0.346 1.999 0.511 -0.288 RESID 153 (G): 2.492 ----- -1.197 -2.029 ----- 0.653 RESID 154 (S): -4.346 0.245 1.407 -1.852 1.757 -0.164 RESID 155 (G): 5.430 ----- 0.280 0.987 ----- 1.639 RESID 156 (W): -2.060 -0.005 -0.070 -0.312 0.515 1.184 RESID 157 (R): -0.698 -0.077 -0.735 0.891 0.591 -0.783 RESID 158 (K): -3.321 -0.045 -2.068 0.032 0.054 -0.539 RESID 159 (I): -3.551 -0.208 -0.256 0.502 -0.210 -0.882 RESID 160 (K): -1.253 -0.223 -0.474 0.291 0.402 0.170 RESID 161 (L): -3.244 -0.067 0.441 0.525 1.048 -0.451 RESID 162 (A): -0.465 -0.061 -1.360 0.337 -0.367 -0.216 RESID 163 (V): -0.206 -0.257 0.587 1.272 1.387 0.373 RESID 164 (R): -5.076 -0.042 -0.450 -1.761 -0.547 -0.183 RESID 165 (G): -1.121 ----- -1.983 0.341 ----- -0.060 RESID 166 (A): -2.084 0.187 -0.950 -1.903 0.408 -0.020 RESID 167 (Q): -0.179 -0.141 0.168 1.338 0.270 0.014 RESID 168 (A): -3.361 0.297 0.068 -2.578 0.536 -0.089 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 144 Average Difference: 0.109 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 137 Average Difference: 0.006 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 148 Average Difference: -0.155 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 150 Average Difference: -0.152 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 136 Average Difference: -0.045 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 144 Average Difference: -0.129 +/- 0.624 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.367 -4.634 RESID 9 (I): HA 3.757 3.757 4.140 -0.383 RESID 9 (I): C 177.828 177.828 177.027 0.801 RESID 9 (I): CA 65.604 65.604 62.009 3.595 RESID 9 (I): CB 37.598 37.598 37.656 -0.058 RESID 9 (I): H 7.366 7.366 8.097 -0.731 RESID 10 (A): N 121.080 121.080 123.382 -2.302 RESID 10 (A): HA 4.075 4.075 4.002 0.073 RESID 10 (A): C 180.921 180.921 179.541 1.380 RESID 10 (A): CA 55.603 55.603 55.316 0.287 RESID 10 (A): CB 17.984 17.984 17.889 0.095 RESID 10 (A): H 8.039 8.039 8.207 -0.168 RESID 11 (E): N 119.580 119.580 118.270 1.310 RESID 11 (E): HA 4.089 4.089 4.200 -0.111 RESID 11 (E): C 179.561 179.561 179.046 0.515 RESID 11 (E): CA 59.885 59.885 59.352 0.533 RESID 11 (E): CB 29.463 29.463 28.846 0.617 RESID 11 (E): H 7.741 7.741 8.424 -0.683 RESID 12 (F): N 118.509 118.509 117.347 1.162 RESID 12 (F): HA 4.826 4.826 4.499 0.327 RESID 12 (F): C 179.000 179.000 178.506 0.494 RESID 12 (F): CA 60.164 60.164 59.768 0.396 RESID 12 (F): CB 38.110 38.110 37.828 0.282 RESID 12 (F): H 8.470 8.470 6.900 1.570 RESID 13 (K): N 123.523 123.523 120.532 2.991 RESID 13 (K): HA 4.026 4.026 4.078 -0.052 RESID 13 (K): C 179.260 179.260 178.704 0.556 RESID 13 (K): CA 60.164 60.164 59.702 0.463 RESID 13 (K): CB 31.833 31.833 32.165 -0.332 RESID 13 (K): H 9.171 9.171 8.315 0.856 RESID 14 (E): N 120.415 120.415 118.622 1.793 RESID 14 (E): HA 4.095 4.095 4.087 0.008 RESID 14 (E): C 179.851 179.851 178.938 0.913 RESID 14 (E): CA 59.586 59.586 59.394 0.192 RESID 14 (E): CB 29.561 29.561 29.284 0.277 RESID 14 (E): H 7.822 7.822 8.305 -0.483 RESID 15 (A): N 122.143 122.143 122.799 -0.656 RESID 15 (A): HA 4.130 4.130 4.189 -0.059 RESID 15 (A): C 178.222 178.222 179.581 -1.359 RESID 15 (A): CA 55.190 55.190 54.979 0.211 RESID 15 (A): CB 18.502 18.502 18.728 -0.226 RESID 15 (A): H 8.244 8.244 8.236 0.008 RESID 16 (F): N 119.809 119.809 118.333 1.476 RESID 16 (F): HA 4.012 4.012 4.317 -0.305 RESID 16 (F): C 177.444 177.444 177.343 0.101 RESID 16 (F): CA 62.064 62.064 60.480 1.583 RESID 16 (F): CB 39.432 39.432 39.477 -0.045 RESID 16 (F): H 8.891 8.891 8.370 0.521 RESID 17 (S): N 112.631 112.631 115.317 -2.686 RESID 17 (S): HA 4.034 4.034 4.161 -0.127 RESID 17 (S): C 174.675 174.675 176.208 -1.533 RESID 17 (S): CA 61.507 61.507 62.162 -0.655 RESID 17 (S): CB 63.414 63.414 63.427 -0.013 RESID 17 (S): H 7.910 7.910 8.315 -0.405 RESID 18 (L): N 120.614 120.614 116.838 3.776 RESID 18 (L): HA 4.012 4.012 4.234 -0.222 RESID 18 (L): C 177.366 177.366 177.983 -0.617 RESID 18 (L): CA 57.386 57.386 57.330 0.056 RESID 18 (L): CB 41.595 41.595 41.519 0.076 RESID 18 (L): H 7.423 7.423 7.987 -0.564 RESID 19 (F): N 114.602 114.602 119.831 -5.229 RESID 19 (F): C 176.961 176.961 176.213 0.748 RESID 19 (F): CA 59.484 59.484 59.675 -0.191 RESID 19 (F): CB 40.769 40.769 39.700 1.069 RESID 19 (F): H 7.254 7.254 7.605 -0.351 RESID 22 (D): HA 4.575 4.575 4.605 -0.030 RESID 22 (D): CA 52.648 52.648 54.257 -1.609 RESID 22 (D): CB 40.010 40.010 40.792 -0.782 RESID 23 (G): N 108.244 108.244 108.364 -0.120 RESID 23 (G): C 175.188 175.188 174.920 0.268 RESID 23 (G): CA 47.403 47.403 46.181 1.222 RESID 23 (G): H 7.555 7.555 8.287 -0.732 RESID 24 (D): N 120.667 120.667 119.838 0.829 RESID 24 (D): HA 4.469 4.469 4.587 -0.118 RESID 24 (D): C 177.457 177.457 177.817 -0.360 RESID 24 (D): CA 53.792 53.792 53.477 0.315 RESID 24 (D): CB 40.516 40.516 41.614 -1.097 RESID 24 (D): H 8.397 8.397 8.385 0.012 RESID 25 (G): N 112.989 112.989 108.525 4.464 RESID 25 (G): C 173.639 173.639 173.180 0.459 RESID 25 (G): CA 45.501 45.501 44.963 0.538 RESID 25 (G): H 10.592 10.592 7.979 2.613 RESID 26 (T): N 112.948 112.948 112.788 0.160 RESID 26 (T): HA 5.282 5.282 4.927 0.355 RESID 26 (T): C 172.853 172.853 172.517 0.336 RESID 26 (T): CA 59.817 59.817 60.923 -1.106 RESID 26 (T): CB 72.465 72.465 71.198 1.267 RESID 26 (T): H 8.121 8.121 7.959 0.162 RESID 27 (I): N 127.195 127.195 123.632 3.563 RESID 27 (I): HA 4.913 4.913 4.662 0.251 RESID 27 (I): C 176.091 176.091 174.778 1.313 RESID 27 (I): CA 60.765 60.765 59.819 0.946 RESID 27 (I): CB 39.705 39.705 41.285 -1.581 RESID 27 (I): H 9.867 9.867 8.382 1.485 RESID 28 (T): N 116.655 116.655 120.193 -3.538 RESID 28 (T): HA 4.790 4.790 4.822 -0.032 RESID 28 (T): C 176.696 176.696 176.243 0.453 RESID 28 (T): CA 59.590 59.590 59.655 -0.065 RESID 28 (T): CB 72.457 72.457 70.623 1.834 RESID 28 (T): H 8.457 8.457 8.283 0.174 RESID 29 (T): N 111.878 111.878 117.075 -5.197 RESID 29 (T): HA 4.188 4.188 4.029 0.159 RESID 29 (T): C 177.399 177.399 176.328 1.071 RESID 29 (T): CA 66.386 66.386 65.982 0.404 RESID 29 (T): CB 67.726 67.726 68.231 -0.506 RESID 29 (T): H 9.211 9.211 8.937 0.274 RESID 30 (K): N 121.140 121.140 120.375 0.765 RESID 30 (K): HA 4.077 4.077 4.025 0.052 RESID 30 (K): C 179.793 179.793 179.011 0.782 RESID 30 (K): CA 59.292 59.292 58.922 0.370 RESID 30 (K): CB 32.447 32.447 31.416 1.031 RESID 30 (K): H 7.580 7.580 7.639 -0.059 RESID 31 (E): N 121.865 121.865 119.830 2.035 RESID 31 (E): HA 3.994 3.994 4.024 -0.030 RESID 31 (E): C 179.355 179.355 179.061 0.294 RESID 31 (E): CA 59.633 59.633 59.896 -0.263 RESID 31 (E): CB 29.852 29.852 29.624 0.228 RESID 31 (E): H 7.708 7.708 7.647 0.061 RESID 32 (L): N 120.597 120.597 117.916 2.681 RESID 32 (L): HA 4.116 4.116 4.313 -0.197 RESID 32 (L): C 178.885 178.885 179.099 -0.214 RESID 32 (L): CA 58.361 58.361 58.597 -0.236 RESID 32 (L): CB 43.036 43.036 40.966 2.070 RESID 32 (L): H 8.688 8.688 7.788 0.900 RESID 33 (G): N 104.837 104.837 107.838 -3.001 RESID 33 (G): C 175.123 175.123 175.903 -0.780 RESID 33 (G): CA 48.247 48.247 47.550 0.698 RESID 33 (G): H 8.694 8.694 8.504 0.190 RESID 34 (T): N 117.631 117.631 119.805 -2.174 RESID 34 (T): HA 3.899 3.899 3.896 0.003 RESID 34 (T): C 176.951 176.951 176.700 0.251 RESID 34 (T): CA 67.234 67.234 67.282 -0.048 RESID 34 (T): CB 68.863 68.863 68.749 0.115 RESID 34 (T): H 7.960 7.960 7.936 0.024 RESID 35 (V): N 121.659 121.659 121.929 -0.270 RESID 35 (V): HA 3.517 3.517 3.573 -0.056 RESID 35 (V): C 178.265 178.265 177.828 0.437 RESID 35 (V): CA 66.675 66.675 67.002 -0.327 RESID 35 (V): CB 31.293 31.293 31.334 -0.041 RESID 35 (V): H 7.358 7.358 8.276 -0.918 RESID 36 (M): N 117.456 117.456 115.315 2.141 RESID 36 (M): C 179.088 179.088 177.641 1.447 RESID 36 (M): CA 60.477 60.477 58.409 2.068 RESID 36 (M): CB 32.443 32.443 32.463 -0.020 RESID 36 (M): H 8.194 8.194 8.120 0.074 RESID 37 (R): CA 59.147 59.147 58.859 0.288 RESID 37 (R): CB 30.350 30.350 30.499 -0.149 RESID 38 (S): HA 4.085 4.085 4.386 -0.301 RESID 38 (S): C 173.788 173.788 174.434 -0.646 RESID 38 (S): CA 61.617 61.617 59.704 1.913 RESID 38 (S): CB 62.943 62.943 63.233 -0.290 RESID 39 (L): N 119.003 119.003 120.290 -1.287 RESID 39 (L): HA 4.494 4.494 4.375 0.119 RESID 39 (L): C 176.470 176.470 177.046 -0.576 RESID 39 (L): CA 53.679 53.679 53.452 0.228 RESID 39 (L): CB 41.514 41.514 40.222 1.292 RESID 39 (L): H 7.230 7.230 7.071 0.159 RESID 40 (G): N 105.026 105.026 106.097 -1.071 RESID 40 (G): C 174.322 174.322 174.118 0.204 RESID 40 (G): CA 46.215 46.215 45.185 1.030 RESID 40 (G): H 7.698 7.698 7.752 -0.054 RESID 41 (Q): N 117.929 117.929 118.500 -0.571 RESID 41 (Q): C 174.557 174.557 174.420 0.137 RESID 41 (Q): CB 30.844 30.844 31.311 -0.466 RESID 41 (Q): H 7.866 7.866 7.483 0.383 RESID 43 (P): HA 4.736 4.736 4.505 0.231 RESID 43 (P): C 177.805 177.805 176.507 1.298 RESID 43 (P): CA 62.505 62.505 62.681 -0.176 RESID 43 (P): CB 32.162 32.162 32.596 -0.435 RESID 44 (T): N 113.167 113.167 116.534 -3.367 RESID 44 (T): HA 4.684 4.684 4.580 0.104 RESID 44 (T): C 175.139 175.139 175.665 -0.526 RESID 44 (T): CA 60.556 60.556 59.076 1.480 RESID 44 (T): CB 71.064 71.064 70.997 0.067 RESID 44 (T): H 8.798 8.798 7.884 0.914 RESID 45 (E): N 120.673 120.673 121.412 -0.739 RESID 45 (E): HA 3.991 3.991 3.972 0.019 RESID 45 (E): C 178.940 178.940 177.999 0.941 RESID 45 (E): CA 59.901 59.901 59.767 0.134 RESID 45 (E): CB 29.029 29.029 29.245 -0.216 RESID 45 (E): H 8.812 8.812 9.000 -0.188 RESID 46 (A): N 120.576 120.576 122.190 -1.614 RESID 46 (A): HA 3.967 3.967 4.034 -0.067 RESID 46 (A): C 180.290 180.290 180.042 0.248 RESID 46 (A): CA 54.919 54.919 54.968 -0.049 RESID 46 (A): CB 18.161 18.161 18.038 0.123 RESID 46 (A): H 8.276 8.276 8.447 -0.171 RESID 47 (E): N 116.104 116.104 119.596 -3.492 RESID 47 (E): HA 4.000 4.000 4.043 -0.043 RESID 47 (E): C 180.224 180.224 178.772 1.452 RESID 47 (E): CA 58.931 58.931 59.246 -0.315 RESID 47 (E): CB 29.989 29.989 29.212 0.777 RESID 47 (E): H 7.425 7.425 7.537 -0.112 RESID 48 (L): N 120.425 120.425 119.639 0.786 RESID 48 (L): HA 4.050 4.050 3.887 0.163 RESID 48 (L): C 178.551 178.551 179.434 -0.883 RESID 48 (L): CA 57.839 57.839 58.132 -0.293 RESID 48 (L): CB 42.569 42.569 41.334 1.234 RESID 48 (L): H 8.121 8.121 7.939 0.182 RESID 49 (Q): N 118.372 118.372 117.228 1.144 RESID 49 (Q): HA 3.762 3.762 3.903 -0.141 RESID 49 (Q): C 178.567 178.567 178.648 -0.081 RESID 49 (Q): CA 58.863 58.863 58.867 -0.004 RESID 49 (Q): CB 28.242 28.242 27.896 0.346 RESID 49 (Q): H 8.302 8.302 8.261 0.041 RESID 50 (D): N 119.992 119.992 120.970 -0.978 RESID 50 (D): HA 4.360 4.360 4.364 -0.004 RESID 50 (D): C 178.600 178.600 178.595 0.005 RESID 50 (D): CA 57.703 57.703 56.973 0.730 RESID 50 (D): CB 40.467 40.467 40.757 -0.290 RESID 50 (D): H 8.150 8.150 8.254 -0.104 RESID 51 (M): N 119.238 119.238 118.738 0.500 RESID 51 (M): HA 3.981 3.981 4.047 -0.066 RESID 51 (M): C 179.006 179.006 179.055 -0.049 RESID 51 (M): CA 59.443 59.443 58.346 1.097 RESID 51 (M): CB 33.380 33.380 31.866 1.514 RESID 51 (M): H 7.844 7.844 8.036 -0.192 RESID 52 (I): N 118.161 118.161 118.879 -0.718 RESID 52 (I): HA 3.478 3.478 3.666 -0.188 RESID 52 (I): C 177.847 177.847 179.048 -1.201 RESID 52 (I): CA 64.995 64.995 64.054 0.941 RESID 52 (I): CB 37.123 37.123 36.558 0.565 RESID 52 (I): H 7.686 7.686 8.358 -0.672 RESID 53 (N): N 117.884 117.884 117.884 0.000 RESID 53 (N): HA 4.365 4.365 4.457 -0.092 RESID 53 (N): C 177.515 177.515 177.545 -0.030 RESID 53 (N): CA 56.207 56.207 55.787 0.420 RESID 53 (N): CB 38.078 38.078 38.680 -0.602 RESID 53 (N): H 8.713 8.713 8.512 0.201 RESID 54 (E): N 116.178 116.178 117.925 -1.747 RESID 54 (E): HA 3.989 3.989 4.301 -0.312 RESID 54 (E): C 177.557 177.557 176.862 0.695 RESID 54 (E): CA 58.990 58.990 57.575 1.415 RESID 54 (E): CB 30.463 30.463 30.409 0.054 RESID 54 (E): H 7.530 7.530 7.991 -0.461 RESID 55 (V): N 107.164 107.164 110.189 -3.025 RESID 55 (V): HA 4.522 4.522 4.407 0.115 RESID 55 (V): C 175.602 175.602 174.117 1.485 RESID 55 (V): CA 60.352 60.352 60.429 -0.077 RESID 55 (V): CB 32.603 32.603 32.035 0.568 RESID 55 (V): H 7.175 7.175 7.399 -0.224 RESID 56 (D): N 122.126 122.126 120.202 1.924 RESID 56 (D): HA 4.599 4.599 4.922 -0.323 RESID 56 (D): C 176.182 176.182 175.540 0.642 RESID 56 (D): CA 53.806 53.806 53.293 0.513 RESID 56 (D): CB 40.270 40.270 42.786 -2.517 RESID 56 (D): H 7.569 7.569 7.514 0.055 RESID 57 (A): N 103.782 103.782 128.566 -24.784 RESID 57 (A): HA 4.180 4.180 4.353 -0.173 RESID 57 (A): C 178.584 178.584 178.010 0.574 RESID 57 (A): CA 54.344 54.344 53.174 1.170 RESID 57 (A): CB 19.524 19.524 19.557 -0.033 RESID 57 (A): H 8.515 8.515 8.701 -0.186 RESID 58 (D): N 113.602 113.602 120.011 -6.409 RESID 58 (D): HA 4.586 4.586 4.548 0.038 RESID 58 (D): C 177.756 177.756 177.237 0.519 RESID 58 (D): CA 52.762 52.762 54.832 -2.070 RESID 58 (D): CB 39.678 39.678 41.120 -1.442 RESID 58 (D): H 8.130 8.130 8.015 0.115 RESID 59 (G): N 109.195 109.195 107.738 1.457 RESID 59 (G): C 175.139 175.139 174.511 0.628 RESID 59 (G): CA 47.264 47.264 45.113 2.151 RESID 59 (G): H 7.694 7.694 8.678 -0.984 RESID 60 (N): HA 4.605 4.605 4.801 -0.196 RESID 61 (G): N 113.316 113.316 109.772 3.544 RESID 61 (G): C 173.234 173.234 173.145 0.089 RESID 61 (G): CA 45.698 45.698 46.350 -0.652 RESID 61 (G): H 10.633 10.633 8.658 1.975 RESID 62 (T): N 108.892 108.892 109.767 -0.875 RESID 62 (T): HA 4.736 4.736 4.906 -0.170 RESID 62 (T): C 173.091 173.091 173.119 -0.028 RESID 62 (T): CA 59.617 59.617 59.533 0.084 RESID 62 (T): CB 72.004 72.004 72.233 -0.229 RESID 62 (T): H 7.673 7.673 7.816 -0.143 RESID 63 (I): N 123.324 123.324 122.304 1.020 RESID 63 (I): HA 5.129 5.129 4.676 0.453 RESID 63 (I): C 175.652 175.652 175.293 0.359 RESID 63 (I): CA 60.486 60.486 60.140 0.346 RESID 63 (I): CB 39.957 39.957 41.243 -1.286 RESID 63 (I): H 8.907 8.907 8.435 0.472 RESID 64 (D): N 128.253 128.253 127.221 1.032 RESID 64 (D): HA 5.321 5.321 4.933 0.388 RESID 64 (D): C 176.431 176.431 177.638 -1.207 RESID 64 (D): CA 52.331 52.331 53.158 -0.827 RESID 64 (D): CB 42.053 42.053 42.120 -0.066 RESID 64 (D): H 8.864 8.864 9.009 -0.145 RESID 65 (F): N 118.583 118.583 120.263 -1.680 RESID 65 (F): HA 3.860 3.860 4.410 -0.550 RESID 65 (F): C 173.458 173.458 175.187 -1.729 RESID 65 (F): CA 63.799 63.799 63.450 0.349 RESID 65 (F): CB 35.880 35.880 36.977 -1.097 RESID 65 (F): H 8.962 8.962 9.037 -0.075 RESID 66 (P): HA 4.118 4.118 4.303 -0.185 RESID 66 (P): C 180.038 180.038 178.580 1.458 RESID 66 (P): CA 66.690 66.690 65.492 1.198 RESID 66 (P): CB 30.677 30.677 31.288 -0.611 RESID 67 (E): N 118.402 118.402 119.470 -1.068 RESID 67 (E): C 178.737 178.737 178.786 -0.049 RESID 67 (E): CA 59.008 59.008 60.078 -1.070 RESID 67 (E): CB 29.685 29.685 29.328 0.357 RESID 67 (E): H 7.953 7.953 8.488 -0.535 RESID 68 (F): N 123.421 123.421 120.003 3.418 RESID 68 (F): HA 3.972 3.972 4.158 -0.186 RESID 68 (F): C 177.184 177.184 177.031 0.153 RESID 68 (F): CA 61.338 61.338 61.261 0.077 RESID 68 (F): CB 39.969 39.969 39.157 0.812 RESID 68 (F): H 8.928 8.928 7.569 1.359 RESID 69 (L): N 119.284 119.284 118.974 0.310 RESID 69 (L): HA 3.335 3.335 3.662 -0.327 RESID 69 (L): C 178.987 178.987 178.907 0.080 RESID 69 (L): CA 57.862 57.862 58.020 -0.158 RESID 69 (L): CB 40.832 40.832 40.460 0.372 RESID 69 (L): H 8.374 8.374 7.710 0.664 RESID 70 (T): N 116.017 116.017 112.933 3.084 RESID 70 (T): HA 4.338 4.338 3.840 0.498 RESID 70 (T): C 176.169 176.169 176.726 -0.557 RESID 70 (T): CA 66.700 66.700 65.587 1.113 RESID 70 (T): CB 68.379 68.379 68.511 -0.132 RESID 70 (T): H 7.493 7.493 7.958 -0.465 RESID 71 (M): N 121.915 121.915 122.401 -0.486 RESID 71 (M): HA 3.718 3.718 3.871 -0.153 RESID 71 (M): C 178.190 178.190 177.879 0.311 RESID 71 (M): CA 59.335 59.335 59.268 0.067 RESID 71 (M): CB 33.894 33.894 32.373 1.520 RESID 71 (M): H 7.924 7.924 7.862 0.062 RESID 72 (M): N 116.973 116.973 117.484 -0.511 RESID 72 (M): HA 3.968 3.968 3.942 0.026 RESID 72 (M): C 178.211 178.211 178.374 -0.163 RESID 72 (M): CA 56.059 56.059 58.645 -2.586 RESID 72 (M): CB 31.639 31.639 32.587 -0.948 RESID 72 (M): H 8.276 8.276 7.685 0.591 RESID 73 (A): N 122.499 122.499 121.724 0.775 RESID 73 (A): HA 3.950 3.950 3.833 0.117 RESID 73 (A): C 180.231 180.231 179.008 1.223 RESID 73 (A): CA 54.953 54.953 54.892 0.061 RESID 73 (A): CB 18.032 18.032 17.641 0.391 RESID 73 (A): H 8.240 8.240 8.073 0.167 RESID 74 (R): N 116.098 116.098 117.853 -1.755 RESID 74 (R): HA 3.992 3.992 3.982 0.010 RESID 74 (R): C 178.567 178.567 177.891 0.676 RESID 74 (R): CA 58.825 58.825 58.926 -0.101 RESID 74 (R): CB 30.075 30.075 30.247 -0.172 RESID 74 (R): H 7.420 7.420 7.922 -0.502 RESID 75 (K): N 119.046 119.046 117.605 1.441 RESID 75 (K): HA 4.043 4.043 4.283 -0.240 RESID 75 (K): C 179.045 179.045 178.912 0.133 RESID 75 (K): CA 57.889 57.889 57.896 -0.007 RESID 75 (K): CB 31.766 31.766 32.606 -0.840 RESID 75 (K): H 7.862 7.862 7.910 -0.048 RESID 76 (M): N 116.772 116.772 117.935 -1.163 RESID 76 (M): H 8.099 8.099 7.387 0.712 RESID 78 (D): HA 4.634 4.634 4.673 -0.039 RESID 78 (D): C 176.395 176.395 176.145 0.250 RESID 78 (D): CA 54.644 54.644 54.479 0.165 RESID 78 (D): CB 41.474 41.474 41.824 -0.350 RESID 79 (T): N 113.904 113.904 113.384 0.520 RESID 79 (T): HA 4.215 4.215 4.349 -0.134 RESID 79 (T): C 174.204 174.204 174.126 0.078 RESID 79 (T): CA 62.264 62.264 61.870 0.394 RESID 79 (T): CB 69.884 69.884 69.074 0.810 RESID 79 (T): H 8.039 8.039 8.274 -0.235 RESID 80 (D): N 123.572 123.572 123.128 0.444 RESID 80 (D): HA 4.720 4.720 4.899 -0.179 RESID 80 (D): C 176.221 176.221 176.059 0.162 RESID 80 (D): CA 54.315 54.315 54.090 0.224 RESID 80 (D): CB 41.427 41.427 40.688 0.739 RESID 80 (D): H 8.441 8.441 8.089 0.352 RESID 81 (S): N 117.879 117.879 120.403 -2.524 RESID 81 (S): HA 3.925 3.925 4.338 -0.413 RESID 81 (S): C 175.264 175.264 175.944 -0.680 RESID 81 (S): CA 58.860 58.860 60.215 -1.355 RESID 81 (S): CB 63.790 63.790 63.920 -0.130 RESID 81 (S): H 8.503 8.503 8.303 0.200 RESID 82 (E): N 123.206 123.206 122.458 0.748 RESID 82 (E): HA 4.058 4.058 3.947 0.111 RESID 82 (E): C 178.378 178.378 178.433 -0.055 RESID 82 (E): CA 59.586 59.586 59.291 0.295 RESID 82 (E): CB 29.603 29.603 28.428 1.175 RESID 82 (E): H 8.563 8.563 8.783 -0.220 RESID 83 (E): N 119.262 119.262 120.040 -0.778 RESID 83 (E): HA 3.957 3.957 3.983 -0.026 RESID 83 (E): C 178.606 178.606 178.674 -0.068 RESID 83 (E): CA 59.669 59.669 59.745 -0.076 RESID 83 (E): CB 29.355 29.355 29.118 0.237 RESID 83 (E): H 7.728 7.728 8.084 -0.356 RESID 84 (E): N 118.432 118.432 119.730 -1.298 RESID 84 (E): HA 4.107 4.107 4.097 0.010 RESID 84 (E): C 179.436 179.436 179.007 0.429 RESID 84 (E): CA 59.503 59.503 58.847 0.656 RESID 84 (E): CB 29.107 29.107 29.180 -0.073 RESID 84 (E): H 8.346 8.346 8.227 0.119 RESID 85 (I): N 120.925 120.925 119.724 1.201 RESID 85 (I): HA 3.748 3.748 3.834 -0.086 RESID 85 (I): C 177.661 177.661 178.428 -0.767 RESID 85 (I): CA 65.490 65.490 64.632 0.858 RESID 85 (I): CB 37.431 37.431 36.839 0.592 RESID 85 (I): H 7.821 7.821 8.327 -0.506 RESID 86 (R): N 121.916 121.916 118.848 3.068 RESID 86 (R): HA 4.136 4.136 3.892 0.244 RESID 86 (R): C 179.208 179.208 178.669 0.539 RESID 86 (R): CA 60.371 60.371 59.708 0.663 RESID 86 (R): CB 30.098 30.098 29.831 0.267 RESID 86 (R): H 8.432 8.432 8.263 0.169 RESID 87 (E): N 118.261 118.261 119.289 -1.028 RESID 87 (E): HA 4.112 4.112 3.945 0.167 RESID 87 (E): C 178.516 178.516 178.532 -0.016 RESID 87 (E): CA 59.025 59.025 59.359 -0.334 RESID 87 (E): CB 29.170 29.170 29.421 -0.251 RESID 87 (E): H 8.225 8.225 8.147 0.078 RESID 88 (A): N 121.009 121.009 122.486 -1.477 RESID 88 (A): HA 3.827 3.827 3.515 0.312 RESID 88 (A): C 177.947 177.947 178.514 -0.567 RESID 88 (A): CA 54.861 54.861 54.990 -0.129 RESID 88 (A): CB 17.955 17.955 18.322 -0.367 RESID 88 (A): H 7.789 7.789 7.947 -0.158 RESID 89 (F): N 117.164 117.164 118.679 -1.515 RESID 89 (F): C 176.134 176.134 177.405 -1.271 RESID 89 (F): CA 62.650 62.650 60.672 1.978 RESID 89 (F): CB 38.893 38.893 38.999 -0.106 RESID 89 (F): H 8.337 8.337 7.698 0.639 RESID 90 (R): N 114.900 114.900 117.724 -2.824 RESID 90 (R): HA 3.914 3.914 4.027 -0.113 RESID 90 (R): C 178.296 178.296 177.483 0.813 RESID 90 (R): CA 59.079 59.079 57.929 1.149 RESID 90 (R): CB 30.093 30.093 30.213 -0.120 RESID 90 (R): H 7.681 7.681 7.843 -0.162 RESID 91 (V): N 116.927 116.927 114.615 2.312 RESID 91 (V): HA 3.607 3.607 3.887 -0.280 RESID 91 (V): C 177.964 177.964 177.135 0.829 RESID 91 (V): CA 64.960 64.960 64.568 0.392 RESID 91 (V): CB 31.619 31.619 31.740 -0.121 RESID 91 (V): H 7.405 7.405 7.596 -0.191 RESID 92 (F): N 119.026 119.026 118.050 0.976 RESID 92 (F): HA 4.362 4.362 4.334 0.028 RESID 92 (F): C 177.639 177.639 176.395 1.244 RESID 92 (F): CA 57.721 57.721 58.255 -0.534 RESID 92 (F): CB 38.427 38.427 38.734 -0.308 RESID 92 (F): H 7.886 7.886 7.572 0.314 RESID 93 (D): N 118.238 118.238 118.788 -0.550 RESID 93 (D): HA 4.462 4.462 4.811 -0.349 RESID 93 (D): C 176.979 176.979 176.764 0.215 RESID 93 (D): CA 52.148 52.148 54.068 -1.920 RESID 93 (D): CB 38.149 38.149 40.111 -1.962 RESID 93 (D): H 8.009 8.009 7.383 0.626 RESID 94 (K): N 125.792 125.792 126.929 -1.137 RESID 94 (K): C 178.213 178.213 177.725 0.488 RESID 94 (K): CA 59.318 59.318 58.843 0.475 RESID 94 (K): CB 31.028 31.028 32.766 -1.738 RESID 94 (K): H 7.428 7.428 7.855 -0.427 RESID 95 (D): N 113.833 113.833 115.062 -1.229 RESID 95 (D): C 177.718 177.718 176.961 0.757 RESID 95 (D): CA 52.945 52.945 54.096 -1.151 RESID 95 (D): CB 39.743 39.743 40.592 -0.849 RESID 95 (D): H 8.159 8.159 7.974 0.185 RESID 96 (G): N 109.414 109.414 108.188 1.226 RESID 96 (G): C 175.093 175.093 175.293 -0.200 RESID 96 (G): CA 47.254 47.254 45.719 1.535 RESID 96 (G): H 7.848 7.848 7.635 0.213 RESID 97 (N): N 119.590 119.590 118.149 1.441 RESID 97 (N): HA 4.612 4.612 4.533 0.079 RESID 97 (N): C 175.937 175.937 176.053 -0.116 RESID 97 (N): CA 52.888 52.888 54.066 -1.178 RESID 97 (N): CB 38.320 38.320 39.106 -0.786 RESID 97 (N): H 8.338 8.338 8.851 -0.513 RESID 98 (G): N 112.940 112.940 107.537 5.403 RESID 98 (G): C 172.429 172.429 172.530 -0.101 RESID 98 (G): CA 45.092 45.092 44.986 0.106 RESID 98 (G): H 10.695 10.695 8.741 1.954 RESID 99 (Y): N 115.544 115.544 117.788 -2.244 RESID 99 (Y): HA 5.087 5.087 5.223 -0.136 RESID 99 (Y): C 174.859 174.859 174.636 0.223 RESID 99 (Y): CA 56.018 56.018 57.021 -1.003 RESID 99 (Y): CB 43.353 43.353 42.171 1.182 RESID 99 (Y): H 7.597 7.597 8.479 -0.882 RESID 100 (I): N 127.078 127.078 124.089 2.989 RESID 100 (I): HA 4.789 4.789 4.724 0.065 RESID 100 (I): C 175.387 175.387 175.855 -0.468 RESID 100 (I): CA 61.006 61.006 60.769 0.237 RESID 100 (I): CB 38.790 38.790 39.806 -1.016 RESID 100 (I): H 10.267 10.267 8.889 1.377 RESID 101 (S): N 124.102 124.102 122.762 1.340 RESID 101 (S): HA 4.417 4.417 5.340 -0.923 RESID 101 (S): C 175.360 175.360 175.333 0.027 RESID 101 (S): CA 56.036 56.036 56.258 -0.222 RESID 101 (S): CB 66.896 66.896 65.215 1.681 RESID 101 (S): H 8.985 8.985 8.323 0.662 RESID 102 (A): N 122.780 122.780 123.232 -0.452 RESID 102 (A): HA 3.744 3.744 4.016 -0.272 RESID 102 (A): C 179.175 179.175 178.478 0.697 RESID 102 (A): CA 56.290 56.290 54.989 1.300 RESID 102 (A): CB 18.027 18.027 18.262 -0.235 RESID 102 (A): H 9.269 9.269 9.075 0.194 RESID 103 (A): N 118.513 118.513 121.401 -2.888 RESID 103 (A): HA 4.011 4.011 3.741 0.270 RESID 103 (A): C 181.521 181.521 179.258 2.263 RESID 103 (A): CA 55.354 55.354 55.052 0.302 RESID 103 (A): CB 18.291 18.291 18.304 -0.013 RESID 103 (A): H 8.321 8.321 8.295 0.026 RESID 104 (E): N 119.550 119.550 118.719 0.831 RESID 104 (E): HA 4.006 4.006 4.098 -0.092 RESID 104 (E): C 179.750 179.750 179.135 0.615 RESID 104 (E): CA 59.169 59.169 59.634 -0.465 RESID 104 (E): CB 29.215 29.215 29.304 -0.089 RESID 104 (E): H 7.867 7.867 8.477 -0.610 RESID 105 (L): N 122.688 122.688 120.280 2.408 RESID 105 (L): HA 3.918 3.918 3.895 0.023 RESID 105 (L): C 178.233 178.233 178.054 0.179 RESID 105 (L): CA 57.734 57.734 57.947 -0.212 RESID 105 (L): CB 42.020 42.020 41.762 0.258 RESID 105 (L): H 8.746 8.746 7.755 0.991 RESID 106 (R): N 118.835 118.835 118.029 0.806 RESID 106 (R): HA 3.650 3.650 3.777 -0.127 RESID 106 (R): C 178.742 178.742 178.543 0.199 RESID 106 (R): CA 59.963 59.963 59.243 0.720 RESID 106 (R): CB 30.046 30.046 29.271 0.775 RESID 106 (R): H 8.684 8.684 8.222 0.462 RESID 107 (H): N 119.258 119.258 118.725 0.533 RESID 107 (H): HA 4.267 4.267 4.475 -0.208 RESID 107 (H): C 177.244 177.244 178.121 -0.877 RESID 107 (H): CA 60.152 60.152 58.257 1.895 RESID 107 (H): CB 30.575 30.575 29.627 0.949 RESID 107 (H): H 7.691 7.691 8.120 -0.429 RESID 108 (V): N 118.996 118.996 121.478 -2.482 RESID 108 (V): HA 3.438 3.438 3.685 -0.247 RESID 108 (V): C 177.998 177.998 178.208 -0.210 RESID 108 (V): CA 66.431 66.431 66.950 -0.519 RESID 108 (V): CB 31.424 31.424 31.876 -0.452 RESID 108 (V): H 7.599 7.599 8.098 -0.499 RESID 109 (M): N 114.880 114.880 118.066 -3.186 RESID 109 (M): C 179.119 179.119 178.622 0.497 RESID 109 (M): CA 56.979 56.979 59.455 -2.476 RESID 109 (M): CB 29.253 29.253 32.832 -3.579 RESID 109 (M): H 7.911 7.911 8.202 -0.291 RESID 110 (T): N 116.943 116.943 116.170 0.773 RESID 110 (T): HA 4.229 4.229 4.071 0.158 RESID 110 (T): C 178.506 178.506 176.225 2.281 RESID 110 (T): CA 66.573 66.573 66.086 0.487 RESID 110 (T): CB 68.575 68.575 68.560 0.015 RESID 110 (T): H 8.353 8.353 8.049 0.304 RESID 111 (N): N 123.829 123.829 119.744 4.085 RESID 111 (N): HA 4.362 4.362 4.425 -0.063 RESID 111 (N): C 177.197 177.197 177.765 -0.568 RESID 111 (N): CA 55.959 55.959 56.043 -0.084 RESID 111 (N): CB 37.223 37.223 38.465 -1.242 RESID 111 (N): H 8.053 8.053 7.922 0.131 RESID 112 (L): N 119.036 119.036 116.596 2.440 RESID 112 (L): HA 4.170 4.170 4.085 0.085 RESID 112 (L): C 176.377 176.377 177.018 -0.641 RESID 112 (L): CA 55.505 55.505 55.848 -0.343 RESID 112 (L): CB 42.360 42.360 42.317 0.043 RESID 112 (L): H 7.794 7.794 7.685 0.109 RESID 113 (G): N 106.045 106.045 103.466 2.579 RESID 113 (G): C 174.248 174.248 174.438 -0.190 RESID 113 (G): CA 45.307 45.307 44.340 0.967 RESID 113 (G): H 7.741 7.741 7.594 0.147 RESID 114 (E): N 120.556 120.556 120.397 0.159 RESID 114 (E): HA 4.310 4.310 4.388 -0.078 RESID 114 (E): C 174.993 174.993 176.201 -1.208 RESID 114 (E): CA 54.637 54.637 55.690 -1.053 RESID 114 (E): CB 31.217 31.217 30.770 0.447 RESID 114 (E): H 7.980 7.980 7.706 0.274 RESID 115 (K): N 124.986 124.986 123.782 1.204 RESID 115 (K): HA 4.334 4.334 4.446 -0.112 RESID 115 (K): C 175.285 175.285 175.371 -0.086 RESID 115 (K): CA 55.581 55.581 56.102 -0.521 RESID 115 (K): CB 31.973 31.973 32.914 -0.941 RESID 115 (K): H 8.613 8.613 8.361 0.252 RESID 116 (L): N 125.243 125.243 122.216 3.027 RESID 116 (L): HA 4.688 4.688 4.844 -0.156 RESID 116 (L): C 178.365 178.365 175.499 2.866 RESID 116 (L): CA 54.348 54.348 54.303 0.044 RESID 116 (L): CB 44.289 44.289 42.911 1.378 RESID 116 (L): H 8.066 8.066 8.286 -0.220 RESID 117 (T): N 114.324 114.324 111.417 2.907 RESID 117 (T): HA 4.713 4.713 4.569 0.144 RESID 117 (T): C 175.539 175.539 174.952 0.587 RESID 117 (T): CA 60.756 60.756 60.623 0.133 RESID 117 (T): CB 71.144 71.144 71.666 -0.522 RESID 117 (T): H 9.228 9.228 7.987 1.241 RESID 118 (D): N 121.016 121.016 120.362 0.654 RESID 118 (D): HA 4.155 4.155 4.242 -0.087 RESID 118 (D): H 8.919 8.919 8.728 0.191 RESID 119 (E): N 121.016 121.016 119.409 1.607 RESID 119 (E): C 179.204 179.204 178.120 1.084 RESID 119 (E): CA 58.070 58.070 59.061 -0.991 RESID 119 (E): CB 29.044 29.044 29.626 -0.582 RESID 119 (E): H 8.919 8.919 8.184 0.735 RESID 120 (E): N 120.566 120.566 119.954 0.612 RESID 120 (E): HA 4.001 4.001 4.001 -0.000 RESID 120 (E): C 180.329 180.329 178.814 1.515 RESID 120 (E): CA 59.091 59.091 59.328 -0.237 RESID 120 (E): CB 30.638 30.638 29.326 1.312 RESID 120 (E): H 7.732 7.732 7.345 0.387 RESID 121 (V): N 121.875 121.875 119.484 2.391 RESID 121 (V): HA 3.465 3.465 3.585 -0.120 RESID 121 (V): C 177.477 177.477 178.525 -1.048 RESID 121 (V): CA 67.171 67.171 66.373 0.798 RESID 121 (V): CB 31.434 31.434 31.210 0.224 RESID 121 (V): H 8.104 8.104 7.548 0.556 RESID 122 (D): N 120.566 120.566 118.637 1.929 RESID 122 (D): HA 4.335 4.335 4.319 0.016 RESID 122 (D): C 179.298 179.298 178.684 0.614 RESID 122 (D): CA 57.839 57.839 57.388 0.451 RESID 122 (D): CB 40.312 40.312 40.834 -0.521 RESID 122 (D): H 8.089 8.089 8.122 -0.033 RESID 123 (E): N 119.821 119.821 120.920 -1.099 RESID 123 (E): HA 4.049 4.049 4.102 -0.053 RESID 123 (E): C 178.749 178.749 178.765 -0.016 RESID 123 (E): CA 59.318 59.318 58.919 0.399 RESID 123 (E): CB 29.386 29.386 29.427 -0.042 RESID 123 (E): H 8.105 8.105 7.837 0.268 RESID 124 (M): N 119.288 119.288 118.077 1.211 RESID 124 (M): C 180.865 180.865 178.958 1.907 RESID 124 (M): CA 60.684 60.684 59.216 1.468 RESID 124 (M): CB 33.141 33.141 31.991 1.149 RESID 124 (M): H 7.726 7.726 8.079 -0.353 RESID 125 (I): HA 3.729 3.729 4.053 -0.324 RESID 125 (I): C 177.341 177.341 178.276 -0.935 RESID 125 (I): CA 63.801 63.801 63.555 0.246 RESID 125 (I): CB 35.565 35.565 36.921 -1.356 RESID 126 (R): N 118.555 118.555 119.612 -1.057 RESID 126 (R): C 179.164 179.164 178.476 0.688 RESID 126 (R): CA 59.924 59.924 59.785 0.139 RESID 126 (R): CB 29.865 29.865 30.172 -0.307 RESID 126 (R): H 8.380 8.380 7.910 0.470 RESID 127 (E): HA 3.925 3.925 4.310 -0.385 RESID 127 (E): CA 59.057 59.057 57.453 1.604 RESID 127 (E): CB 30.828 30.828 29.844 0.984 RESID 128 (A): N 116.764 116.764 120.379 -3.615 RESID 128 (A): HA 4.417 4.417 4.036 0.381 RESID 128 (A): C 177.885 177.885 177.157 0.728 RESID 128 (A): CA 51.955 51.955 53.441 -1.486 RESID 128 (A): CB 22.567 22.567 19.472 3.095 RESID 128 (A): H 7.152 7.152 8.097 -0.945 RESID 129 (D): N 117.762 117.762 117.773 -0.011 RESID 129 (D): HA 4.477 4.477 4.965 -0.488 RESID 129 (D): C 175.935 175.935 177.190 -1.255 RESID 129 (D): CA 54.515 54.515 52.356 2.159 RESID 129 (D): CB 40.745 40.745 41.907 -1.162 RESID 129 (D): H 8.007 8.007 8.063 -0.056 RESID 130 (I): N 128.249 128.249 121.803 6.446 RESID 130 (I): HA 3.864 3.864 4.159 -0.295 RESID 130 (I): C 177.764 177.764 175.846 1.918 RESID 130 (I): CA 63.548 63.548 62.687 0.861 RESID 130 (I): CB 38.648 38.648 37.325 1.323 RESID 130 (I): H 8.412 8.412 8.465 -0.053 RESID 131 (D): N 116.430 116.430 119.681 -3.251 RESID 131 (D): HA 4.534 4.534 4.716 -0.182 RESID 131 (D): C 178.313 178.313 177.109 1.204 RESID 131 (D): CA 53.884 53.884 54.845 -0.961 RESID 131 (D): CB 39.962 39.962 41.089 -1.127 RESID 131 (D): H 8.254 8.254 8.521 -0.267 RESID 132 (G): N 108.460 108.460 108.912 -0.452 RESID 132 (G): C 175.211 175.211 175.188 0.023 RESID 132 (G): CA 47.603 47.603 46.270 1.333 RESID 132 (G): H 7.547 7.547 7.693 -0.146 RESID 133 (D): N 120.909 120.909 119.387 1.522 RESID 133 (D): HA 4.463 4.463 4.594 -0.131 RESID 133 (D): C 177.691 177.691 177.734 -0.043 RESID 133 (D): CA 53.814 53.814 52.984 0.830 RESID 133 (D): CB 40.298 40.298 40.978 -0.680 RESID 133 (D): H 8.339 8.339 8.647 -0.308 RESID 134 (G): N 112.704 112.704 108.158 4.546 RESID 134 (G): C 172.722 172.722 173.478 -0.756 RESID 134 (G): CA 46.037 46.037 45.148 0.889 RESID 134 (G): H 10.396 10.396 8.011 2.385 RESID 135 (Q): N 114.799 114.799 118.786 -3.987 RESID 135 (Q): HA 4.864 4.864 5.088 -0.224 RESID 135 (Q): C 174.760 174.760 175.035 -0.275 RESID 135 (Q): CA 53.321 53.321 54.515 -1.194 RESID 135 (Q): CB 32.065 32.065 33.383 -1.318 RESID 135 (Q): H 7.975 7.975 8.469 -0.494 RESID 136 (V): N 125.364 125.364 126.362 -0.998 RESID 136 (V): HA 5.208 5.208 4.710 0.498 RESID 136 (V): C 175.831 175.831 175.670 0.161 RESID 136 (V): CA 61.817 61.817 61.362 0.455 RESID 136 (V): CB 33.674 33.674 32.662 1.012 RESID 136 (V): H 9.169 9.169 9.119 0.050 RESID 137 (N): N 129.155 129.155 126.228 2.927 RESID 137 (N): C 174.737 174.737 175.788 -1.051 RESID 137 (N): CA 51.351 51.351 52.090 -0.739 RESID 137 (N): CB 38.323 38.323 41.333 -3.010 RESID 137 (N): H 9.652 9.652 8.829 0.823 RESID 138 (Y): N 118.504 118.504 122.401 -3.897 RESID 138 (Y): HA 3.279 3.279 3.697 -0.418 RESID 138 (Y): C 176.174 176.174 176.999 -0.825 RESID 138 (Y): CA 62.574 62.574 61.815 0.760 RESID 138 (Y): CB 37.730 37.730 38.383 -0.653 RESID 138 (Y): H 8.460 8.460 8.893 -0.433 RESID 139 (E): N 118.644 118.644 118.750 -0.106 RESID 139 (E): HA 3.548 3.548 3.777 -0.229 RESID 139 (E): C 180.265 180.265 178.303 1.962 RESID 139 (E): CA 60.486 60.486 59.931 0.555 RESID 139 (E): CB 28.991 28.991 29.147 -0.156 RESID 139 (E): H 8.136 8.136 7.900 0.236 RESID 140 (E): N 120.030 120.030 117.386 2.644 RESID 140 (E): HA 3.888 3.888 4.055 -0.167 RESID 140 (E): C 179.627 179.627 178.324 1.303 RESID 140 (E): CA 58.677 58.677 57.739 0.938 RESID 140 (E): CB 29.727 29.727 29.113 0.614 RESID 140 (E): H 8.798 8.798 7.979 0.819 RESID 141 (F): N 123.154 123.154 122.638 0.516 RESID 141 (F): HA 3.697 3.697 3.863 -0.166 RESID 141 (F): C 176.952 176.952 177.770 -0.818 RESID 141 (F): CA 62.052 62.052 61.192 0.860 RESID 141 (F): CB 40.131 40.131 39.131 1.000 RESID 141 (F): H 8.633 8.633 8.142 0.491 RESID 142 (V): N 120.046 120.046 116.842 3.204 RESID 142 (V): HA 2.956 2.956 3.573 -0.617 RESID 142 (V): C 179.627 179.627 177.628 1.999 RESID 142 (V): CA 67.243 67.243 65.413 1.830 RESID 142 (V): CB 31.140 31.140 30.291 0.849 RESID 142 (V): H 8.894 8.894 7.931 0.963 RESID 143 (Q): N 118.996 118.996 119.161 -0.165 RESID 143 (Q): HA 3.776 3.776 4.040 -0.264 RESID 143 (Q): C 178.443 178.443 177.781 0.662 RESID 143 (Q): CA 59.129 59.129 58.296 0.833 RESID 143 (Q): CB 27.743 27.743 28.191 -0.448 RESID 143 (Q): H 7.627 7.627 7.328 0.299 RESID 144 (M): N 116.361 116.361 118.261 -1.900 RESID 144 (M): HA 4.169 4.169 4.144 0.025 RESID 144 (M): C 178.418 178.418 175.869 2.549 RESID 144 (M): CA 56.137 56.137 57.222 -1.085 RESID 144 (M): CB 31.095 31.095 32.058 -0.963 RESID 144 (M): H 7.179 7.179 7.433 -0.254 RESID 145 (M): N 115.373 115.373 116.163 -0.790 RESID 145 (M): HA 4.334 4.334 4.521 -0.187 RESID 145 (M): C 177.217 177.217 176.226 0.991 RESID 145 (M): CA 55.296 55.296 55.331 -0.035 RESID 145 (M): CB 34.458 34.458 33.592 0.866 RESID 145 (M): H 7.776 7.776 7.309 0.467 RESID 146 (T): N 107.988 107.988 112.605 -4.617 RESID 146 (T): HA 4.239 4.239 4.401 -0.162 RESID 146 (T): C 175.378 175.378 174.894 0.484 RESID 146 (T): CA 61.625 61.625 61.862 -0.237 RESID 146 (T): CB 70.817 70.817 68.700 2.117 RESID 146 (T): H 7.736 7.736 7.613 0.123 RESID 147 (G): N 110.157 110.157 109.712 0.445 RESID 147 (G): C 174.046 174.046 173.861 0.185 RESID 147 (G): CA 45.544 45.544 44.794 0.750 RESID 147 (G): H 7.793 7.793 7.923 -0.130 RESID 150 (T): HA 4.239 4.239 4.278 -0.039 RESID 150 (T): C 174.397 174.397 174.590 -0.193 RESID 150 (T): CA 61.260 61.260 62.676 -1.416 RESID 150 (T): CB 70.358 70.358 69.183 1.175 RESID 151 (A): N 126.304 126.304 122.604 3.700 RESID 151 (A): HA 4.288 4.288 4.301 -0.013 RESID 151 (A): C 177.678 177.678 177.519 0.159 RESID 151 (A): CA 52.148 52.148 52.186 -0.038 RESID 151 (A): CB 19.419 19.419 19.556 -0.137 RESID 151 (A): H 8.618 8.618 7.379 1.239 RESID 152 (A): N 123.861 123.861 121.505 2.356 RESID 152 (A): HA 4.118 4.118 4.308 -0.190 RESID 152 (A): C 178.823 178.823 178.293 0.530 RESID 152 (A): CA 53.494 53.494 51.550 1.944 RESID 152 (A): CB 18.757 18.757 18.123 0.634 RESID 152 (A): H 8.354 8.354 8.694 -0.340 RESID 153 (G): N 109.984 109.984 107.699 2.285 RESID 153 (G): C 174.389 174.389 175.703 -1.314 RESID 153 (G): CA 45.131 45.131 47.013 -1.882 RESID 153 (G): H 9.028 9.028 8.073 0.955 RESID 154 (S): N 113.934 113.934 118.646 -4.712 RESID 154 (S): HA 4.255 4.255 4.001 0.254 RESID 154 (S): C 177.929 177.929 176.635 1.294 RESID 154 (S): CA 59.379 59.379 62.491 -3.112 RESID 154 (S): CB 64.090 64.090 62.693 1.397 RESID 154 (S): H 7.962 7.962 8.184 -0.222 RESID 155 (G): N 115.337 115.337 109.026 6.311 RESID 155 (G): C 175.891 175.891 175.468 0.423 RESID 155 (G): CA 47.646 47.646 46.742 0.904 RESID 155 (G): H 9.451 9.451 7.766 1.685 RESID 156 (W): N 119.600 119.600 122.269 -2.669 RESID 156 (W): HA 4.271 4.271 4.248 0.023 RESID 156 (W): C 178.947 178.947 179.059 -0.112 RESID 156 (W): CA 60.164 60.164 60.449 -0.285 RESID 156 (W): CB 29.603 29.603 29.077 0.526 RESID 156 (W): H 8.542 8.542 7.386 1.156 RESID 157 (R): N 118.583 118.583 119.177 -0.594 RESID 157 (R): HA 3.982 3.982 4.015 -0.033 RESID 157 (R): C 177.894 177.894 178.301 -0.407 RESID 157 (R): CA 59.338 59.338 59.970 -0.632 RESID 157 (R): CB 30.057 30.057 29.934 0.123 RESID 157 (R): H 7.747 7.747 8.603 -0.856 RESID 158 (K): N 117.033 117.033 121.016 -3.983 RESID 158 (K): HA 3.943 3.943 4.044 -0.101 RESID 158 (K): C 176.973 176.973 178.910 -1.937 RESID 158 (K): CA 60.374 60.374 59.981 0.393 RESID 158 (K): CB 32.291 32.291 32.187 0.104 RESID 158 (K): H 7.529 7.529 7.957 -0.428 RESID 159 (I): N 116.553 116.553 119.796 -3.243 RESID 159 (I): HA 3.544 3.544 3.753 -0.209 RESID 159 (I): C 176.894 176.894 177.300 -0.406 RESID 159 (I): CA 65.516 65.516 64.985 0.531 RESID 159 (I): CB 37.804 37.804 38.095 -0.291 RESID 159 (I): H 7.348 7.348 8.169 -0.821 RESID 160 (K): N 119.278 119.278 119.820 -0.542 RESID 160 (K): HA 4.039 4.039 4.352 -0.313 RESID 160 (K): C 178.566 178.566 179.701 -1.135 RESID 160 (K): CA 60.374 60.374 59.239 1.135 RESID 160 (K): CB 32.818 32.818 32.295 0.523 RESID 160 (K): H 8.225 8.225 8.179 0.046 RESID 161 (L): N 117.056 117.056 120.461 -3.405 RESID 161 (L): HA 4.060 4.060 4.131 -0.071 RESID 161 (L): C 178.977 178.977 178.987 -0.010 RESID 161 (L): CA 58.024 58.024 58.444 -0.420 RESID 161 (L): CB 41.982 41.982 41.907 0.075 RESID 161 (L): H 8.057 8.057 8.589 -0.532 RESID 162 (A): N 121.814 121.814 121.990 -0.176 RESID 162 (A): HA 4.092 4.092 4.031 0.061 RESID 162 (A): C 178.374 178.374 179.654 -1.280 RESID 162 (A): CA 55.790 55.790 55.276 0.514 RESID 162 (A): CB 18.325 18.325 18.528 -0.203 RESID 162 (A): H 8.170 8.170 8.222 -0.052 RESID 163 (V): N 115.449 115.449 115.150 0.299 RESID 163 (V): HA 3.618 3.618 3.757 -0.139 RESID 163 (V): C 178.362 178.362 177.610 0.752 RESID 163 (V): CA 66.272 66.272 66.043 0.229 RESID 163 (V): CB 32.037 32.037 31.688 0.349 RESID 163 (V): H 8.499 8.499 8.095 0.404 RESID 164 (R): N 115.775 115.775 120.795 -5.020 RESID 164 (R): HA 4.197 4.197 4.314 -0.117 RESID 164 (R): C 178.938 178.938 177.828 1.110 RESID 164 (R): CA 57.683 57.683 58.811 -1.128 RESID 164 (R): CB 29.834 29.834 30.578 -0.744 RESID 164 (R): H 8.165 8.165 8.131 0.034 RESID 165 (G): N 105.570 105.570 106.188 -0.618 RESID 165 (G): C 173.134 173.134 175.487 -2.353 RESID 165 (G): CA 46.742 46.742 46.074 0.668 RESID 165 (G): H 8.455 8.455 8.173 0.282 RESID 166 (A): N 120.648 120.648 122.577 -1.929 RESID 166 (A): HA 4.342 4.342 4.289 0.053 RESID 166 (A): C 176.155 176.155 177.335 -1.180 RESID 166 (A): CA 51.773 51.773 53.988 -2.215 RESID 166 (A): CB 19.478 19.478 19.072 0.406 RESID 166 (A): H 7.826 7.826 7.919 -0.093 RESID 167 (Q): N 117.315 117.315 117.569 -0.254 RESID 167 (Q): HA 4.277 4.277 4.535 -0.258 RESID 167 (Q): C 175.571 175.571 175.127 0.444 RESID 167 (Q): CA 55.927 55.927 54.322 1.605 RESID 167 (Q): CB 30.185 30.185 29.379 0.806 RESID 167 (Q): H 7.498 7.498 7.607 -0.109 RESID 168 (A): N 126.706 126.706 130.268 -3.562 RESID 168 (A): HA 4.279 4.279 4.004 0.275 RESID 168 (A): C 177.227 177.227 177.444 -0.217 RESID 168 (A): CA 52.066 52.066 54.614 -2.548 RESID 168 (A): CB 19.706 19.706 19.087 0.619 RESID 168 (A): H 8.534 8.534 8.544 -0.010 N HA C CA CB H RESID 10 (A): -2.302 0.073 1.380 0.287 0.095 -0.168 RESID 11 (E): 1.310 -0.111 0.515 0.533 0.617 -0.683 RESID 12 (F): 1.162 0.327 0.494 0.396 0.282 1.570 RESID 13 (K): 2.991 -0.052 0.556 0.463 -0.332 0.856 RESID 14 (E): 1.793 0.008 0.913 0.192 0.277 -0.483 RESID 15 (A): -0.656 -0.059 -1.359 0.211 -0.226 0.008 RESID 16 (F): 1.476 -0.305 0.101 1.583 -0.045 0.521 RESID 17 (S): -2.686 -0.127 -1.533 -0.655 -0.013 -0.405 RESID 18 (L): 3.776 -0.222 -0.617 0.056 0.076 -0.564 RESID 19 (F): -5.229 ----- 0.748 -0.191 1.069 -0.351 RESID 22 (D): ----- -0.030 ----- -1.609 -0.782 ----- RESID 23 (G): -0.120 ----- 0.268 1.222 ----- -0.732 RESID 24 (D): 0.829 -0.118 -0.360 0.315 -1.097 0.012 RESID 25 (G): 4.464 ----- 0.459 0.538 ----- 2.613 RESID 26 (T): 0.160 0.355 0.336 -1.106 1.267 0.162 RESID 27 (I): 3.563 0.251 1.313 0.946 -1.581 1.485 RESID 28 (T): -3.538 -0.032 0.453 -0.065 1.834 0.174 RESID 29 (T): -5.197 0.159 1.071 0.404 -0.506 0.274 RESID 30 (K): 0.765 0.052 0.782 0.370 1.031 -0.059 RESID 31 (E): 2.035 -0.030 0.294 -0.263 0.228 0.061 RESID 32 (L): 2.681 -0.197 -0.214 -0.236 2.070 0.900 RESID 33 (G): -3.001 ----- -0.780 0.698 ----- 0.190 RESID 34 (T): -2.174 0.003 0.251 -0.048 0.115 0.024 RESID 35 (V): -0.270 -0.056 0.437 -0.327 -0.041 -0.918 RESID 36 (M): 2.141 ----- 1.447 2.068 -0.020 0.074 RESID 37 (R): ----- ----- ----- 0.288 -0.149 ----- RESID 38 (S): ----- -0.301 -0.646 1.913 -0.290 ----- RESID 39 (L): -1.287 0.119 -0.576 0.228 1.292 0.159 RESID 40 (G): -1.071 ----- 0.204 1.030 ----- -0.054 RESID 41 (Q): -0.571 ----- 0.137 ----- -0.466 0.383 RESID 43 (P): ----- 0.231 1.298 -0.176 -0.435 ----- RESID 44 (T): -3.367 0.104 -0.526 1.480 0.067 0.914 RESID 45 (E): -0.739 0.019 0.941 0.134 -0.216 -0.188 RESID 46 (A): -1.614 -0.067 0.248 -0.049 0.123 -0.171 RESID 47 (E): -3.492 -0.043 1.452 -0.315 0.777 -0.112 RESID 48 (L): 0.786 0.163 -0.883 -0.293 1.234 0.182 RESID 49 (Q): 1.144 -0.141 -0.081 -0.004 0.346 0.041 RESID 50 (D): -0.978 -0.004 0.005 0.730 -0.290 -0.104 RESID 51 (M): 0.500 -0.066 -0.049 1.097 1.514 -0.192 RESID 52 (I): -0.718 -0.188 -1.201 0.941 0.565 -0.672 RESID 53 (N): 0.000 -0.092 -0.030 0.420 -0.602 0.201 RESID 54 (E): -1.747 -0.312 0.695 1.415 0.054 -0.461 RESID 55 (V): -3.025 0.115 1.485 -0.077 0.568 -0.224 RESID 56 (D): 1.924 -0.323 0.642 0.513 -2.517 0.055 RESID 57 (A): -24.784 -0.173 0.574 1.170 -0.033 -0.186 RESID 58 (D): -6.409 0.038 0.519 -2.070 -1.442 0.115 RESID 59 (G): 1.457 ----- 0.628 2.151 ----- -0.984 RESID 60 (N): ----- -0.196 ----- ----- ----- ----- RESID 61 (G): 3.544 ----- 0.089 -0.652 ----- 1.975 RESID 62 (T): -0.875 -0.170 -0.028 0.084 -0.229 -0.143 RESID 63 (I): 1.020 0.453 0.359 0.346 -1.286 0.472 RESID 64 (D): 1.032 0.388 -1.207 -0.827 -0.066 -0.145 RESID 65 (F): -1.680 -0.550 -1.729 0.349 -1.097 -0.075 RESID 66 (P): ----- -0.185 1.458 1.198 -0.611 ----- RESID 67 (E): -1.068 ----- -0.049 -1.070 0.357 -0.535 RESID 68 (F): 3.418 -0.186 0.153 0.077 0.812 1.359 RESID 69 (L): 0.310 -0.327 0.080 -0.158 0.372 0.664 RESID 70 (T): 3.084 0.498 -0.557 1.113 -0.132 -0.465 RESID 71 (M): -0.486 -0.153 0.311 0.067 1.520 0.062 RESID 72 (M): -0.511 0.026 -0.163 -2.586 -0.948 0.591 RESID 73 (A): 0.775 0.117 1.223 0.061 0.391 0.167 RESID 74 (R): -1.755 0.010 0.676 -0.101 -0.172 -0.502 RESID 75 (K): 1.441 -0.240 0.133 -0.007 -0.840 -0.048 RESID 76 (M): -1.163 ----- ----- ----- ----- 0.712 RESID 78 (D): ----- -0.039 0.250 0.165 -0.350 ----- RESID 79 (T): 0.520 -0.134 0.078 0.394 0.810 -0.235 RESID 80 (D): 0.444 -0.179 0.162 0.224 0.739 0.352 RESID 81 (S): -2.524 -0.413 -0.680 -1.355 -0.130 0.200 RESID 82 (E): 0.748 0.111 -0.055 0.295 1.175 -0.220 RESID 83 (E): -0.778 -0.026 -0.068 -0.076 0.237 -0.356 RESID 84 (E): -1.298 0.010 0.429 0.656 -0.073 0.119 RESID 85 (I): 1.201 -0.086 -0.767 0.858 0.592 -0.506 RESID 86 (R): 3.068 0.244 0.539 0.663 0.267 0.169 RESID 87 (E): -1.028 0.167 -0.016 -0.334 -0.251 0.078 RESID 88 (A): -1.477 0.312 -0.567 -0.129 -0.367 -0.158 RESID 89 (F): -1.515 ----- -1.271 1.978 -0.106 0.639 RESID 90 (R): -2.824 -0.113 0.813 1.149 -0.120 -0.162 RESID 91 (V): 2.312 -0.280 0.829 0.392 -0.121 -0.191 RESID 92 (F): 0.976 0.028 1.244 -0.534 -0.308 0.314 RESID 93 (D): -0.550 -0.349 0.215 -1.920 -1.962 0.626 RESID 94 (K): -1.137 ----- 0.488 0.475 -1.738 -0.427 RESID 95 (D): -1.229 ----- 0.757 -1.151 -0.849 0.185 RESID 96 (G): 1.226 ----- -0.200 1.535 ----- 0.213 RESID 97 (N): 1.441 0.079 -0.116 -1.178 -0.786 -0.513 RESID 98 (G): 5.403 ----- -0.101 0.106 ----- 1.954 RESID 99 (Y): -2.244 -0.136 0.223 -1.003 1.182 -0.882 RESID 100 (I): 2.989 0.065 -0.468 0.237 -1.016 1.377 RESID 101 (S): 1.340 -0.923 0.027 -0.222 1.681 0.662 RESID 102 (A): -0.452 -0.272 0.697 1.300 -0.235 0.194 RESID 103 (A): -2.888 0.270 2.263 0.302 -0.013 0.026 RESID 104 (E): 0.831 -0.092 0.615 -0.465 -0.089 -0.610 RESID 105 (L): 2.408 0.023 0.179 -0.212 0.258 0.991 RESID 106 (R): 0.806 -0.127 0.199 0.720 0.775 0.462 RESID 107 (H): 0.533 -0.208 -0.877 1.895 0.949 -0.429 RESID 108 (V): -2.482 -0.247 -0.210 -0.519 -0.452 -0.499 RESID 109 (M): -3.186 ----- 0.497 -2.476 -3.579 -0.291 RESID 110 (T): 0.773 0.158 2.281 0.487 0.015 0.304 RESID 111 (N): 4.085 -0.063 -0.568 -0.084 -1.242 0.131 RESID 112 (L): 2.440 0.085 -0.641 -0.343 0.043 0.109 RESID 113 (G): 2.579 ----- -0.190 0.967 ----- 0.147 RESID 114 (E): 0.159 -0.078 -1.208 -1.053 0.447 0.274 RESID 115 (K): 1.204 -0.112 -0.086 -0.521 -0.941 0.252 RESID 116 (L): 3.027 -0.156 2.866 0.044 1.378 -0.220 RESID 117 (T): 2.907 0.144 0.587 0.133 -0.522 1.241 RESID 118 (D): 0.654 -0.087 ----- ----- ----- 0.191 RESID 119 (E): 1.607 ----- 1.084 -0.991 -0.582 0.735 RESID 120 (E): 0.612 -0.000 1.515 -0.237 1.312 0.387 RESID 121 (V): 2.391 -0.120 -1.048 0.798 0.224 0.556 RESID 122 (D): 1.929 0.016 0.614 0.451 -0.521 -0.033 RESID 123 (E): -1.099 -0.053 -0.016 0.399 -0.042 0.268 RESID 124 (M): 1.211 ----- 1.907 1.468 1.149 -0.353 RESID 125 (I): ----- -0.324 -0.935 0.246 -1.356 ----- RESID 126 (R): -1.057 ----- 0.688 0.139 -0.307 0.470 RESID 127 (E): ----- -0.385 ----- 1.604 0.984 ----- RESID 128 (A): -3.615 0.381 0.728 -1.486 3.095 -0.945 RESID 129 (D): -0.011 -0.488 -1.255 2.159 -1.162 -0.056 RESID 130 (I): 6.446 -0.295 1.918 0.861 1.323 -0.053 RESID 131 (D): -3.251 -0.182 1.204 -0.961 -1.127 -0.267 RESID 132 (G): -0.452 ----- 0.023 1.333 ----- -0.146 RESID 133 (D): 1.522 -0.131 -0.043 0.830 -0.680 -0.308 RESID 134 (G): 4.546 ----- -0.756 0.889 ----- 2.385 RESID 135 (Q): -3.987 -0.224 -0.275 -1.194 -1.318 -0.494 RESID 136 (V): -0.998 0.498 0.161 0.455 1.012 0.050 RESID 137 (N): 2.927 ----- -1.051 -0.739 -3.010 0.823 RESID 138 (Y): -3.897 -0.418 -0.825 0.760 -0.653 -0.433 RESID 139 (E): -0.106 -0.229 1.962 0.555 -0.156 0.236 RESID 140 (E): 2.644 -0.167 1.303 0.938 0.614 0.819 RESID 141 (F): 0.516 -0.166 -0.818 0.860 1.000 0.491 RESID 142 (V): 3.204 -0.617 1.999 1.830 0.849 0.963 RESID 143 (Q): -0.165 -0.264 0.662 0.833 -0.448 0.299 RESID 144 (M): -1.900 0.025 2.549 -1.085 -0.963 -0.254 RESID 145 (M): -0.790 -0.187 0.991 -0.035 0.866 0.467 RESID 146 (T): -4.617 -0.162 0.484 -0.237 2.117 0.123 RESID 147 (G): 0.445 ----- 0.185 0.750 ----- -0.130 RESID 150 (T): ----- -0.039 -0.193 -1.416 1.175 ----- RESID 151 (A): 3.700 -0.013 0.159 -0.038 -0.137 1.239 RESID 152 (A): 2.356 -0.190 0.530 1.944 0.634 -0.340 RESID 153 (G): 2.285 ----- -1.314 -1.882 ----- 0.955 RESID 154 (S): -4.712 0.254 1.294 -3.112 1.397 -0.222 RESID 155 (G): 6.311 ----- 0.423 0.904 ----- 1.685 RESID 156 (W): -2.669 0.023 -0.112 -0.285 0.526 1.156 RESID 157 (R): -0.594 -0.033 -0.407 -0.632 0.123 -0.856 RESID 158 (K): -3.983 -0.101 -1.937 0.393 0.104 -0.428 RESID 159 (I): -3.243 -0.209 -0.406 0.531 -0.291 -0.821 RESID 160 (K): -0.542 -0.313 -1.135 1.135 0.523 0.046 RESID 161 (L): -3.405 -0.071 -0.010 -0.420 0.075 -0.532 RESID 162 (A): -0.176 0.061 -1.280 0.514 -0.203 -0.052 RESID 163 (V): 0.299 -0.139 0.752 0.229 0.349 0.404 RESID 164 (R): -5.020 -0.117 1.110 -1.128 -0.744 0.034 RESID 165 (G): -0.618 ----- -2.353 0.668 ----- 0.282 RESID 166 (A): -1.929 0.053 -1.180 -2.215 0.406 -0.093 RESID 167 (Q): -0.254 -0.258 0.444 1.605 0.806 -0.109 RESID 168 (A): -3.562 0.275 -0.217 -2.548 0.619 -0.010 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 144 Average Difference: 0.214 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 137 Average Difference: 0.027 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 148 Average Difference: -0.193 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 150 Average Difference: -0.164 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 136 Average Difference: -0.039 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 144 Average Difference: -0.139 +/- 0.641 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 120.890 -4.157 RESID 9 (I): HA 3.757 3.757 4.125 -0.368 RESID 9 (I): C 177.828 177.828 177.283 0.545 RESID 9 (I): CA 65.604 65.604 61.956 3.648 RESID 9 (I): CB 37.598 37.598 37.320 0.278 RESID 9 (I): H 7.366 7.366 8.085 -0.719 RESID 10 (A): N 121.080 121.080 124.317 -3.237 RESID 10 (A): HA 4.075 4.075 4.110 -0.035 RESID 10 (A): C 180.921 180.921 178.750 2.171 RESID 10 (A): CA 55.603 55.603 55.277 0.326 RESID 10 (A): CB 17.984 17.984 17.362 0.622 RESID 10 (A): H 8.039 8.039 8.228 -0.189 RESID 11 (E): N 119.580 119.580 117.657 1.923 RESID 11 (E): HA 4.089 4.089 4.018 0.071 RESID 11 (E): C 179.561 179.561 178.780 0.781 RESID 11 (E): CA 59.885 59.885 58.821 1.064 RESID 11 (E): CB 29.463 29.463 28.704 0.759 RESID 11 (E): H 7.741 7.741 8.588 -0.847 RESID 12 (F): N 118.509 118.509 119.607 -1.098 RESID 12 (F): HA 4.826 4.826 4.497 0.329 RESID 12 (F): C 179.000 179.000 178.330 0.670 RESID 12 (F): CA 60.164 60.164 59.359 0.805 RESID 12 (F): CB 38.110 38.110 37.916 0.194 RESID 12 (F): H 8.470 8.470 7.180 1.290 RESID 13 (K): N 123.523 123.523 120.302 3.221 RESID 13 (K): HA 4.026 4.026 4.143 -0.117 RESID 13 (K): C 179.260 179.260 179.282 -0.022 RESID 13 (K): CA 60.164 60.164 59.790 0.374 RESID 13 (K): CB 31.833 31.833 32.208 -0.375 RESID 13 (K): H 9.171 9.171 8.400 0.771 RESID 14 (E): N 120.415 120.415 119.091 1.324 RESID 14 (E): HA 4.095 4.095 4.183 -0.088 RESID 14 (E): C 179.851 179.851 179.022 0.829 RESID 14 (E): CA 59.586 59.586 59.256 0.330 RESID 14 (E): CB 29.561 29.561 29.651 -0.090 RESID 14 (E): H 7.822 7.822 8.347 -0.525 RESID 15 (A): N 122.143 122.143 123.216 -1.073 RESID 15 (A): HA 4.130 4.130 4.244 -0.114 RESID 15 (A): C 178.222 178.222 178.879 -0.657 RESID 15 (A): CA 55.190 55.190 55.206 -0.017 RESID 15 (A): CB 18.502 18.502 18.991 -0.489 RESID 15 (A): H 8.244 8.244 8.213 0.031 RESID 16 (F): N 119.809 119.809 117.612 2.197 RESID 16 (F): HA 4.012 4.012 4.513 -0.501 RESID 16 (F): C 177.444 177.444 176.752 0.692 RESID 16 (F): CA 62.064 62.064 59.691 2.373 RESID 16 (F): CB 39.432 39.432 40.607 -1.175 RESID 16 (F): H 8.891 8.891 8.399 0.492 RESID 17 (S): N 112.631 112.631 117.193 -4.562 RESID 17 (S): HA 4.034 4.034 3.971 0.063 RESID 17 (S): C 174.675 174.675 176.172 -1.497 RESID 17 (S): CA 61.507 61.507 62.045 -0.538 RESID 17 (S): CB 63.414 63.414 63.590 -0.176 RESID 17 (S): H 7.910 7.910 8.489 -0.579 RESID 18 (L): N 120.614 120.614 117.258 3.356 RESID 18 (L): HA 4.012 4.012 4.267 -0.255 RESID 18 (L): C 177.366 177.366 178.341 -0.975 RESID 18 (L): CA 57.386 57.386 57.354 0.032 RESID 18 (L): CB 41.595 41.595 41.552 0.043 RESID 18 (L): H 7.423 7.423 7.952 -0.528 RESID 19 (F): N 114.602 114.602 119.953 -5.351 RESID 19 (F): C 176.961 176.961 176.337 0.624 RESID 19 (F): CA 59.484 59.484 60.231 -0.747 RESID 19 (F): CB 40.769 40.769 39.406 1.363 RESID 19 (F): H 7.254 7.254 7.225 0.029 RESID 22 (D): HA 4.575 4.575 4.554 0.021 RESID 22 (D): CA 52.648 52.648 54.533 -1.885 RESID 22 (D): CB 40.010 40.010 40.581 -0.571 RESID 23 (G): N 108.244 108.244 107.821 0.423 RESID 23 (G): C 175.188 175.188 174.841 0.347 RESID 23 (G): CA 47.403 47.403 46.018 1.385 RESID 23 (G): H 7.555 7.555 8.235 -0.680 RESID 24 (D): N 120.667 120.667 120.055 0.612 RESID 24 (D): HA 4.469 4.469 4.596 -0.127 RESID 24 (D): C 177.457 177.457 177.840 -0.383 RESID 24 (D): CA 53.792 53.792 53.397 0.395 RESID 24 (D): CB 40.516 40.516 41.643 -1.127 RESID 24 (D): H 8.397 8.397 8.546 -0.149 RESID 25 (G): N 112.989 112.989 109.059 3.930 RESID 25 (G): C 173.639 173.639 173.493 0.146 RESID 25 (G): CA 45.501 45.501 45.235 0.266 RESID 25 (G): H 10.592 10.592 8.367 2.225 RESID 26 (T): N 112.948 112.948 112.888 0.060 RESID 26 (T): HA 5.282 5.282 5.172 0.110 RESID 26 (T): C 172.853 172.853 172.765 0.088 RESID 26 (T): CA 59.817 59.817 61.408 -1.591 RESID 26 (T): CB 72.465 72.465 71.401 1.064 RESID 26 (T): H 8.121 8.121 8.342 -0.221 RESID 27 (I): N 127.195 127.195 123.158 4.037 RESID 27 (I): HA 4.913 4.913 4.730 0.183 RESID 27 (I): C 176.091 176.091 174.796 1.295 RESID 27 (I): CA 60.765 60.765 60.332 0.433 RESID 27 (I): CB 39.705 39.705 41.454 -1.749 RESID 27 (I): H 9.867 9.867 8.576 1.291 RESID 28 (T): N 116.655 116.655 120.410 -3.755 RESID 28 (T): HA 4.790 4.790 4.833 -0.043 RESID 28 (T): C 176.696 176.696 176.486 0.210 RESID 28 (T): CA 59.590 59.590 59.907 -0.317 RESID 28 (T): CB 72.457 72.457 70.852 1.605 RESID 28 (T): H 8.457 8.457 8.298 0.159 RESID 29 (T): N 111.878 111.878 117.274 -5.396 RESID 29 (T): HA 4.188 4.188 4.040 0.148 RESID 29 (T): C 177.399 177.399 176.273 1.126 RESID 29 (T): CA 66.386 66.386 66.264 0.122 RESID 29 (T): CB 67.726 67.726 68.126 -0.400 RESID 29 (T): H 9.211 9.211 8.975 0.236 RESID 30 (K): N 121.140 121.140 121.912 -0.772 RESID 30 (K): HA 4.077 4.077 3.967 0.110 RESID 30 (K): C 179.793 179.793 178.622 1.171 RESID 30 (K): CA 59.292 59.292 60.062 -0.770 RESID 30 (K): CB 32.447 32.447 32.253 0.194 RESID 30 (K): H 7.580 7.580 7.712 -0.132 RESID 31 (E): N 121.865 121.865 119.846 2.019 RESID 31 (E): HA 3.994 3.994 4.039 -0.045 RESID 31 (E): C 179.355 179.355 179.046 0.309 RESID 31 (E): CA 59.633 59.633 59.990 -0.357 RESID 31 (E): CB 29.852 29.852 29.742 0.110 RESID 31 (E): H 7.708 7.708 7.712 -0.004 RESID 32 (L): N 120.597 120.597 117.959 2.638 RESID 32 (L): HA 4.116 4.116 4.325 -0.209 RESID 32 (L): C 178.885 178.885 179.187 -0.302 RESID 32 (L): CA 58.361 58.361 58.578 -0.217 RESID 32 (L): CB 43.036 43.036 41.133 1.903 RESID 32 (L): H 8.688 8.688 7.818 0.870 RESID 33 (G): N 104.837 104.837 107.698 -2.861 RESID 33 (G): C 175.123 175.123 175.922 -0.799 RESID 33 (G): CA 48.247 48.247 47.623 0.624 RESID 33 (G): H 8.694 8.694 8.675 0.019 RESID 34 (T): N 117.631 117.631 118.728 -1.097 RESID 34 (T): HA 3.899 3.899 4.030 -0.131 RESID 34 (T): C 176.951 176.951 176.738 0.213 RESID 34 (T): CA 67.234 67.234 66.319 0.915 RESID 34 (T): CB 68.863 68.863 68.176 0.687 RESID 34 (T): H 7.960 7.960 8.023 -0.063 RESID 35 (V): N 121.659 121.659 122.264 -0.605 RESID 35 (V): HA 3.517 3.517 3.513 0.004 RESID 35 (V): C 178.265 178.265 177.534 0.731 RESID 35 (V): CA 66.675 66.675 66.548 0.127 RESID 35 (V): CB 31.293 31.293 31.052 0.241 RESID 35 (V): H 7.358 7.358 8.100 -0.742 RESID 36 (M): N 117.456 117.456 118.032 -0.576 RESID 36 (M): C 179.088 179.088 178.389 0.699 RESID 36 (M): CA 60.477 60.477 58.898 1.579 RESID 36 (M): CB 32.443 32.443 32.637 -0.194 RESID 36 (M): H 8.194 8.194 8.112 0.082 RESID 37 (R): CA 59.147 59.147 58.853 0.293 RESID 37 (R): CB 30.350 30.350 30.279 0.072 RESID 38 (S): HA 4.085 4.085 4.292 -0.207 RESID 38 (S): C 173.788 173.788 174.467 -0.679 RESID 38 (S): CA 61.617 61.617 59.772 1.845 RESID 38 (S): CB 62.943 62.943 63.201 -0.258 RESID 39 (L): N 119.003 119.003 120.308 -1.305 RESID 39 (L): HA 4.494 4.494 4.422 0.072 RESID 39 (L): C 176.470 176.470 176.874 -0.404 RESID 39 (L): CA 53.679 53.679 53.516 0.163 RESID 39 (L): CB 41.514 41.514 41.283 0.231 RESID 39 (L): H 7.230 7.230 7.204 0.026 RESID 40 (G): N 105.026 105.026 106.206 -1.180 RESID 40 (G): C 174.322 174.322 174.405 -0.083 RESID 40 (G): CA 46.215 46.215 45.374 0.841 RESID 40 (G): H 7.698 7.698 7.635 0.063 RESID 41 (Q): N 117.929 117.929 118.285 -0.356 RESID 41 (Q): C 174.557 174.557 174.910 -0.353 RESID 41 (Q): CB 30.844 30.844 30.672 0.172 RESID 41 (Q): H 7.866 7.866 7.745 0.121 RESID 43 (P): HA 4.736 4.736 4.697 0.039 RESID 43 (P): C 177.805 177.805 176.350 1.455 RESID 43 (P): CA 62.505 62.505 63.150 -0.645 RESID 43 (P): CB 32.162 32.162 32.755 -0.593 RESID 44 (T): N 113.167 113.167 114.471 -1.304 RESID 44 (T): HA 4.684 4.684 4.676 0.008 RESID 44 (T): C 175.139 175.139 175.594 -0.455 RESID 44 (T): CA 60.556 60.556 59.647 0.909 RESID 44 (T): CB 71.064 71.064 71.098 -0.034 RESID 44 (T): H 8.798 8.798 7.975 0.823 RESID 45 (E): N 120.673 120.673 121.032 -0.359 RESID 45 (E): HA 3.991 3.991 3.981 0.010 RESID 45 (E): C 178.940 178.940 178.745 0.195 RESID 45 (E): CA 59.901 59.901 59.660 0.241 RESID 45 (E): CB 29.029 29.029 29.053 -0.024 RESID 45 (E): H 8.812 8.812 8.958 -0.146 RESID 46 (A): N 120.576 120.576 121.404 -0.828 RESID 46 (A): HA 3.967 3.967 4.067 -0.100 RESID 46 (A): C 180.290 180.290 179.695 0.595 RESID 46 (A): CA 54.919 54.919 55.299 -0.380 RESID 46 (A): CB 18.161 18.161 18.299 -0.139 RESID 46 (A): H 8.276 8.276 8.239 0.037 RESID 47 (E): N 116.104 116.104 119.048 -2.944 RESID 47 (E): HA 4.000 4.000 4.042 -0.042 RESID 47 (E): C 180.224 180.224 179.086 1.138 RESID 47 (E): CA 58.931 58.931 59.398 -0.467 RESID 47 (E): CB 29.989 29.989 29.066 0.923 RESID 47 (E): H 7.425 7.425 7.921 -0.496 RESID 48 (L): N 120.425 120.425 119.820 0.605 RESID 48 (L): HA 4.050 4.050 3.824 0.226 RESID 48 (L): C 178.551 178.551 179.049 -0.498 RESID 48 (L): CA 57.839 57.839 58.376 -0.537 RESID 48 (L): CB 42.569 42.569 41.281 1.288 RESID 48 (L): H 8.121 8.121 7.656 0.465 RESID 49 (Q): N 118.372 118.372 117.975 0.397 RESID 49 (Q): HA 3.762 3.762 3.873 -0.111 RESID 49 (Q): C 178.567 178.567 178.622 -0.055 RESID 49 (Q): CA 58.863 58.863 59.061 -0.198 RESID 49 (Q): CB 28.242 28.242 28.381 -0.139 RESID 49 (Q): H 8.302 8.302 8.232 0.070 RESID 50 (D): N 119.992 119.992 120.679 -0.687 RESID 50 (D): HA 4.360 4.360 4.355 0.005 RESID 50 (D): C 178.600 178.600 178.400 0.200 RESID 50 (D): CA 57.703 57.703 57.101 0.602 RESID 50 (D): CB 40.467 40.467 40.757 -0.290 RESID 50 (D): H 8.150 8.150 8.340 -0.190 RESID 51 (M): N 119.238 119.238 118.838 0.400 RESID 51 (M): HA 3.981 3.981 3.985 -0.004 RESID 51 (M): C 179.006 179.006 178.804 0.202 RESID 51 (M): CA 59.443 59.443 58.854 0.589 RESID 51 (M): CB 33.380 33.380 32.475 0.905 RESID 51 (M): H 7.844 7.844 7.971 -0.127 RESID 52 (I): N 118.161 118.161 118.432 -0.271 RESID 52 (I): HA 3.478 3.478 3.629 -0.151 RESID 52 (I): C 177.847 177.847 178.753 -0.906 RESID 52 (I): CA 64.995 64.995 64.510 0.485 RESID 52 (I): CB 37.123 37.123 36.712 0.411 RESID 52 (I): H 7.686 7.686 8.293 -0.607 RESID 53 (N): N 117.884 117.884 118.118 -0.234 RESID 53 (N): HA 4.365 4.365 4.460 -0.095 RESID 53 (N): C 177.515 177.515 177.444 0.071 RESID 53 (N): CA 56.207 56.207 55.579 0.628 RESID 53 (N): CB 38.078 38.078 38.613 -0.535 RESID 53 (N): H 8.713 8.713 8.458 0.255 RESID 54 (E): N 116.178 116.178 117.660 -1.482 RESID 54 (E): HA 3.989 3.989 4.244 -0.255 RESID 54 (E): C 177.557 177.557 176.605 0.952 RESID 54 (E): CA 58.990 58.990 58.304 0.686 RESID 54 (E): CB 30.463 30.463 30.508 -0.045 RESID 54 (E): H 7.530 7.530 8.032 -0.502 RESID 55 (V): N 107.164 107.164 110.814 -3.650 RESID 55 (V): HA 4.522 4.522 4.348 0.174 RESID 55 (V): C 175.602 175.602 173.943 1.659 RESID 55 (V): CA 60.352 60.352 60.021 0.331 RESID 55 (V): CB 32.603 32.603 32.003 0.600 RESID 55 (V): H 7.175 7.175 7.409 -0.234 RESID 56 (D): N 122.126 122.126 120.266 1.860 RESID 56 (D): HA 4.599 4.599 5.119 -0.520 RESID 56 (D): C 176.182 176.182 175.855 0.327 RESID 56 (D): CA 53.806 53.806 53.152 0.654 RESID 56 (D): CB 40.270 40.270 42.522 -2.252 RESID 56 (D): H 7.569 7.569 7.378 0.191 RESID 57 (A): N 103.782 103.782 128.518 -24.736 RESID 57 (A): HA 4.180 4.180 4.355 -0.175 RESID 57 (A): C 178.584 178.584 178.003 0.581 RESID 57 (A): CA 54.344 54.344 53.067 1.277 RESID 57 (A): CB 19.524 19.524 19.585 -0.061 RESID 57 (A): H 8.515 8.515 8.686 -0.171 RESID 58 (D): N 113.602 113.602 120.116 -6.514 RESID 58 (D): HA 4.586 4.586 4.533 0.053 RESID 58 (D): C 177.756 177.756 177.180 0.576 RESID 58 (D): CA 52.762 52.762 54.882 -2.120 RESID 58 (D): CB 39.678 39.678 41.161 -1.483 RESID 58 (D): H 8.130 8.130 8.027 0.103 RESID 59 (G): N 109.195 109.195 107.736 1.459 RESID 59 (G): C 175.139 175.139 174.405 0.734 RESID 59 (G): CA 47.264 47.264 45.101 2.163 RESID 59 (G): H 7.694 7.694 8.683 -0.989 RESID 60 (N): HA 4.605 4.605 4.815 -0.210 RESID 61 (G): N 113.316 113.316 110.406 2.910 RESID 61 (G): C 173.234 173.234 173.164 0.070 RESID 61 (G): CA 45.698 45.698 46.208 -0.510 RESID 61 (G): H 10.633 10.633 8.730 1.903 RESID 62 (T): N 108.892 108.892 109.344 -0.452 RESID 62 (T): HA 4.736 4.736 4.953 -0.217 RESID 62 (T): C 173.091 173.091 173.134 -0.043 RESID 62 (T): CA 59.617 59.617 59.450 0.168 RESID 62 (T): CB 72.004 72.004 72.273 -0.270 RESID 62 (T): H 7.673 7.673 7.729 -0.056 RESID 63 (I): N 123.324 123.324 122.443 0.881 RESID 63 (I): HA 5.129 5.129 4.839 0.290 RESID 63 (I): C 175.652 175.652 175.324 0.328 RESID 63 (I): CA 60.486 60.486 60.193 0.293 RESID 63 (I): CB 39.957 39.957 41.505 -1.548 RESID 63 (I): H 8.907 8.907 8.702 0.205 RESID 64 (D): N 128.253 128.253 126.193 2.060 RESID 64 (D): HA 5.321 5.321 5.062 0.259 RESID 64 (D): C 176.431 176.431 177.470 -1.039 RESID 64 (D): CA 52.331 52.331 52.849 -0.518 RESID 64 (D): CB 42.053 42.053 42.315 -0.261 RESID 64 (D): H 8.864 8.864 9.093 -0.229 RESID 65 (F): N 118.583 118.583 121.089 -2.506 RESID 65 (F): HA 3.860 3.860 3.994 -0.134 RESID 65 (F): C 173.458 173.458 174.214 -0.756 RESID 65 (F): CA 63.799 63.799 61.584 2.216 RESID 65 (F): CB 35.880 35.880 36.566 -0.687 RESID 65 (F): H 8.962 8.962 8.955 0.007 RESID 66 (P): HA 4.118 4.118 3.625 0.493 RESID 66 (P): C 180.038 180.038 178.533 1.505 RESID 66 (P): CA 66.690 66.690 65.011 1.679 RESID 66 (P): CB 30.677 30.677 30.839 -0.162 RESID 67 (E): N 118.402 118.402 119.286 -0.884 RESID 67 (E): C 178.737 178.737 178.887 -0.150 RESID 67 (E): CA 59.008 59.008 59.912 -0.904 RESID 67 (E): CB 29.685 29.685 29.229 0.456 RESID 67 (E): H 7.953 7.953 8.336 -0.383 RESID 68 (F): N 123.421 123.421 119.417 4.004 RESID 68 (F): HA 3.972 3.972 4.072 -0.100 RESID 68 (F): C 177.184 177.184 177.383 -0.199 RESID 68 (F): CA 61.338 61.338 61.485 -0.147 RESID 68 (F): CB 39.969 39.969 39.050 0.920 RESID 68 (F): H 8.928 8.928 7.481 1.447 RESID 69 (L): N 119.284 119.284 119.295 -0.011 RESID 69 (L): HA 3.335 3.335 3.730 -0.395 RESID 69 (L): C 178.987 178.987 178.181 0.806 RESID 69 (L): CA 57.862 57.862 58.820 -0.958 RESID 69 (L): CB 40.832 40.832 41.556 -0.723 RESID 69 (L): H 8.374 8.374 7.429 0.945 RESID 70 (T): N 116.017 116.017 113.862 2.155 RESID 70 (T): HA 4.338 4.338 3.762 0.576 RESID 70 (T): C 176.169 176.169 176.739 -0.570 RESID 70 (T): CA 66.700 66.700 65.634 1.066 RESID 70 (T): CB 68.379 68.379 68.338 0.041 RESID 70 (T): H 7.493 7.493 8.155 -0.662 RESID 71 (M): N 121.915 121.915 122.111 -0.196 RESID 71 (M): HA 3.718 3.718 3.942 -0.224 RESID 71 (M): C 178.190 178.190 177.553 0.637 RESID 71 (M): CA 59.335 59.335 58.347 0.988 RESID 71 (M): CB 33.894 33.894 31.916 1.978 RESID 71 (M): H 7.924 7.924 7.929 -0.005 RESID 72 (M): N 116.973 116.973 116.930 0.043 RESID 72 (M): HA 3.968 3.968 4.068 -0.100 RESID 72 (M): C 178.211 178.211 178.510 -0.299 RESID 72 (M): CA 56.059 56.059 58.574 -2.515 RESID 72 (M): CB 31.639 31.639 32.860 -1.221 RESID 72 (M): H 8.276 8.276 7.752 0.524 RESID 73 (A): N 122.499 122.499 121.691 0.808 RESID 73 (A): HA 3.950 3.950 3.828 0.122 RESID 73 (A): C 180.231 180.231 179.489 0.742 RESID 73 (A): CA 54.953 54.953 54.921 0.032 RESID 73 (A): CB 18.032 18.032 17.589 0.443 RESID 73 (A): H 8.240 8.240 8.373 -0.133 RESID 74 (R): N 116.098 116.098 119.304 -3.206 RESID 74 (R): HA 3.992 3.992 3.982 0.010 RESID 74 (R): C 178.567 178.567 178.407 0.160 RESID 74 (R): CA 58.825 58.825 59.010 -0.185 RESID 74 (R): CB 30.075 30.075 30.110 -0.035 RESID 74 (R): H 7.420 7.420 8.154 -0.734 RESID 75 (K): N 119.046 119.046 119.402 -0.356 RESID 75 (K): HA 4.043 4.043 4.097 -0.054 RESID 75 (K): C 179.045 179.045 178.611 0.434 RESID 75 (K): CA 57.889 57.889 58.610 -0.721 RESID 75 (K): CB 31.766 31.766 31.621 0.145 RESID 75 (K): H 7.862 7.862 8.228 -0.366 RESID 76 (M): N 116.772 116.772 120.313 -3.541 RESID 76 (M): H 8.099 8.099 8.211 -0.112 RESID 78 (D): HA 4.634 4.634 4.774 -0.140 RESID 78 (D): C 176.395 176.395 176.336 0.059 RESID 78 (D): CA 54.644 54.644 53.284 1.360 RESID 78 (D): CB 41.474 41.474 42.173 -0.699 RESID 79 (T): N 113.904 113.904 110.500 3.404 RESID 79 (T): HA 4.215 4.215 4.278 -0.063 RESID 79 (T): C 174.204 174.204 174.429 -0.225 RESID 79 (T): CA 62.264 62.264 62.289 -0.025 RESID 79 (T): CB 69.884 69.884 69.124 0.761 RESID 79 (T): H 8.039 8.039 8.468 -0.429 RESID 80 (D): N 123.572 123.572 123.564 0.008 RESID 80 (D): HA 4.720 4.720 4.713 0.007 RESID 80 (D): C 176.221 176.221 176.668 -0.447 RESID 80 (D): CA 54.315 54.315 54.782 -0.467 RESID 80 (D): CB 41.427 41.427 40.008 1.419 RESID 80 (D): H 8.441 8.441 8.069 0.372 RESID 81 (S): N 117.879 117.879 119.285 -1.406 RESID 81 (S): HA 3.925 3.925 4.318 -0.393 RESID 81 (S): C 175.264 175.264 176.148 -0.884 RESID 81 (S): CA 58.860 58.860 60.045 -1.185 RESID 81 (S): CB 63.790 63.790 64.106 -0.316 RESID 81 (S): H 8.503 8.503 8.106 0.397 RESID 82 (E): N 123.206 123.206 123.321 -0.115 RESID 82 (E): HA 4.058 4.058 4.022 0.036 RESID 82 (E): C 178.378 178.378 178.539 -0.161 RESID 82 (E): CA 59.586 59.586 60.018 -0.432 RESID 82 (E): CB 29.603 29.603 29.140 0.463 RESID 82 (E): H 8.563 8.563 8.863 -0.300 RESID 83 (E): N 119.262 119.262 119.073 0.189 RESID 83 (E): HA 3.957 3.957 3.984 -0.027 RESID 83 (E): C 178.606 178.606 178.512 0.094 RESID 83 (E): CA 59.669 59.669 59.535 0.134 RESID 83 (E): CB 29.355 29.355 29.226 0.129 RESID 83 (E): H 7.728 7.728 8.657 -0.929 RESID 84 (E): N 118.432 118.432 118.984 -0.552 RESID 84 (E): HA 4.107 4.107 3.995 0.112 RESID 84 (E): C 179.436 179.436 179.076 0.360 RESID 84 (E): CA 59.503 59.503 59.017 0.486 RESID 84 (E): CB 29.107 29.107 29.211 -0.104 RESID 84 (E): H 8.346 8.346 8.082 0.264 RESID 85 (I): N 120.925 120.925 121.464 -0.539 RESID 85 (I): HA 3.748 3.748 3.871 -0.123 RESID 85 (I): C 177.661 177.661 178.419 -0.758 RESID 85 (I): CA 65.490 65.490 63.930 1.560 RESID 85 (I): CB 37.431 37.431 36.812 0.619 RESID 85 (I): H 7.821 7.821 8.371 -0.550 RESID 86 (R): N 121.916 121.916 119.348 2.568 RESID 86 (R): HA 4.136 4.136 3.848 0.288 RESID 86 (R): C 179.208 179.208 178.672 0.536 RESID 86 (R): CA 60.371 60.371 59.827 0.544 RESID 86 (R): CB 30.098 30.098 29.912 0.186 RESID 86 (R): H 8.432 8.432 8.178 0.254 RESID 87 (E): N 118.261 118.261 118.649 -0.388 RESID 87 (E): HA 4.112 4.112 3.922 0.190 RESID 87 (E): C 178.516 178.516 178.269 0.247 RESID 87 (E): CA 59.025 59.025 59.013 0.012 RESID 87 (E): CB 29.170 29.170 29.068 0.102 RESID 87 (E): H 8.225 8.225 8.065 0.160 RESID 88 (A): N 121.009 121.009 122.381 -1.372 RESID 88 (A): HA 3.827 3.827 3.507 0.320 RESID 88 (A): C 177.947 177.947 178.170 -0.223 RESID 88 (A): CA 54.861 54.861 54.966 -0.105 RESID 88 (A): CB 17.955 17.955 18.261 -0.306 RESID 88 (A): H 7.789 7.789 7.876 -0.087 RESID 89 (F): N 117.164 117.164 118.596 -1.432 RESID 89 (F): C 176.134 176.134 177.450 -1.316 RESID 89 (F): CA 62.650 62.650 60.616 2.034 RESID 89 (F): CB 38.893 38.893 38.808 0.085 RESID 89 (F): H 8.337 8.337 7.650 0.687 RESID 90 (R): N 114.900 114.900 117.753 -2.853 RESID 90 (R): HA 3.914 3.914 3.956 -0.042 RESID 90 (R): C 178.296 178.296 177.396 0.900 RESID 90 (R): CA 59.079 59.079 58.822 0.257 RESID 90 (R): CB 30.093 30.093 30.632 -0.539 RESID 90 (R): H 7.681 7.681 7.723 -0.042 RESID 91 (V): N 116.927 116.927 115.601 1.326 RESID 91 (V): HA 3.607 3.607 3.904 -0.297 RESID 91 (V): C 177.964 177.964 177.137 0.827 RESID 91 (V): CA 64.960 64.960 63.835 1.125 RESID 91 (V): CB 31.619 31.619 31.345 0.274 RESID 91 (V): H 7.405 7.405 7.545 -0.140 RESID 92 (F): N 119.026 119.026 117.359 1.667 RESID 92 (F): HA 4.362 4.362 4.312 0.050 RESID 92 (F): C 177.639 177.639 176.280 1.359 RESID 92 (F): CA 57.721 57.721 58.529 -0.808 RESID 92 (F): CB 38.427 38.427 38.618 -0.191 RESID 92 (F): H 7.886 7.886 7.491 0.395 RESID 93 (D): N 118.238 118.238 118.740 -0.502 RESID 93 (D): HA 4.462 4.462 4.962 -0.500 RESID 93 (D): C 176.979 176.979 176.787 0.192 RESID 93 (D): CA 52.148 52.148 53.136 -0.988 RESID 93 (D): CB 38.149 38.149 39.608 -1.459 RESID 93 (D): H 8.009 8.009 7.435 0.574 RESID 94 (K): N 125.792 125.792 125.477 0.315 RESID 94 (K): C 178.213 178.213 177.654 0.559 RESID 94 (K): CA 59.318 59.318 59.039 0.279 RESID 94 (K): CB 31.028 31.028 32.592 -1.564 RESID 94 (K): H 7.428 7.428 8.148 -0.720 RESID 95 (D): N 113.833 113.833 115.349 -1.516 RESID 95 (D): C 177.718 177.718 176.998 0.720 RESID 95 (D): CA 52.945 52.945 53.950 -1.005 RESID 95 (D): CB 39.743 39.743 40.559 -0.816 RESID 95 (D): H 8.159 8.159 7.903 0.256 RESID 96 (G): N 109.414 109.414 107.594 1.820 RESID 96 (G): C 175.093 175.093 175.372 -0.279 RESID 96 (G): CA 47.254 47.254 45.961 1.294 RESID 96 (G): H 7.848 7.848 7.514 0.334 RESID 97 (N): N 119.590 119.590 117.927 1.663 RESID 97 (N): HA 4.612 4.612 4.493 0.119 RESID 97 (N): C 175.937 175.937 176.505 -0.568 RESID 97 (N): CA 52.888 52.888 53.690 -0.802 RESID 97 (N): CB 38.320 38.320 39.491 -1.171 RESID 97 (N): H 8.338 8.338 8.922 -0.584 RESID 98 (G): N 112.940 112.940 107.821 5.119 RESID 98 (G): C 172.429 172.429 172.670 -0.241 RESID 98 (G): CA 45.092 45.092 44.987 0.105 RESID 98 (G): H 10.695 10.695 8.246 2.449 RESID 99 (Y): N 115.544 115.544 117.867 -2.323 RESID 99 (Y): HA 5.087 5.087 5.495 -0.408 RESID 99 (Y): C 174.859 174.859 174.708 0.151 RESID 99 (Y): CA 56.018 56.018 57.138 -1.120 RESID 99 (Y): CB 43.353 43.353 42.390 0.963 RESID 99 (Y): H 7.597 7.597 8.187 -0.590 RESID 100 (I): N 127.078 127.078 124.061 3.017 RESID 100 (I): HA 4.789 4.789 4.742 0.047 RESID 100 (I): C 175.387 175.387 175.988 -0.601 RESID 100 (I): CA 61.006 61.006 60.762 0.244 RESID 100 (I): CB 38.790 38.790 40.209 -1.419 RESID 100 (I): H 10.267 10.267 9.430 0.837 RESID 101 (S): N 124.102 124.102 122.198 1.904 RESID 101 (S): HA 4.417 4.417 5.048 -0.631 RESID 101 (S): C 175.360 175.360 175.143 0.217 RESID 101 (S): CA 56.036 56.036 56.843 -0.807 RESID 101 (S): CB 66.896 66.896 65.569 1.328 RESID 101 (S): H 8.985 8.985 8.771 0.214 RESID 102 (A): N 122.780 122.780 124.777 -1.997 RESID 102 (A): HA 3.744 3.744 3.919 -0.175 RESID 102 (A): C 179.175 179.175 178.399 0.776 RESID 102 (A): CA 56.290 56.290 55.681 0.609 RESID 102 (A): CB 18.027 18.027 18.341 -0.314 RESID 102 (A): H 9.269 9.269 9.158 0.111 RESID 103 (A): N 118.513 118.513 120.629 -2.116 RESID 103 (A): HA 4.011 4.011 3.736 0.275 RESID 103 (A): C 181.521 181.521 179.474 2.047 RESID 103 (A): CA 55.354 55.354 54.997 0.357 RESID 103 (A): CB 18.291 18.291 18.282 0.010 RESID 103 (A): H 8.321 8.321 8.305 0.016 RESID 104 (E): N 119.550 119.550 118.963 0.587 RESID 104 (E): HA 4.006 4.006 4.094 -0.088 RESID 104 (E): C 179.750 179.750 179.074 0.676 RESID 104 (E): CA 59.169 59.169 59.973 -0.804 RESID 104 (E): CB 29.215 29.215 29.354 -0.139 RESID 104 (E): H 7.867 7.867 8.391 -0.524 RESID 105 (L): N 122.688 122.688 120.332 2.356 RESID 105 (L): HA 3.918 3.918 3.866 0.052 RESID 105 (L): C 178.233 178.233 178.225 0.008 RESID 105 (L): CA 57.734 57.734 58.094 -0.360 RESID 105 (L): CB 42.020 42.020 41.834 0.186 RESID 105 (L): H 8.746 8.746 8.029 0.717 RESID 106 (R): N 118.835 118.835 117.999 0.836 RESID 106 (R): HA 3.650 3.650 3.742 -0.092 RESID 106 (R): C 178.742 178.742 178.529 0.213 RESID 106 (R): CA 59.963 59.963 59.310 0.652 RESID 106 (R): CB 30.046 30.046 29.249 0.797 RESID 106 (R): H 8.684 8.684 8.310 0.374 RESID 107 (H): N 119.258 119.258 119.190 0.068 RESID 107 (H): HA 4.267 4.267 4.463 -0.196 RESID 107 (H): C 177.244 177.244 177.969 -0.725 RESID 107 (H): CA 60.152 60.152 58.558 1.594 RESID 107 (H): CB 30.575 30.575 29.639 0.936 RESID 107 (H): H 7.691 7.691 8.062 -0.371 RESID 108 (V): N 118.996 118.996 121.006 -2.010 RESID 108 (V): HA 3.438 3.438 3.874 -0.436 RESID 108 (V): C 177.998 177.998 178.329 -0.331 RESID 108 (V): CA 66.431 66.431 66.197 0.234 RESID 108 (V): CB 31.424 31.424 31.572 -0.148 RESID 108 (V): H 7.599 7.599 8.176 -0.577 RESID 109 (M): N 114.880 114.880 119.030 -4.150 RESID 109 (M): C 179.119 179.119 177.307 1.812 RESID 109 (M): CA 56.979 56.979 57.795 -0.816 RESID 109 (M): CB 29.253 29.253 32.732 -3.479 RESID 109 (M): H 7.911 7.911 8.306 -0.395 RESID 110 (T): N 116.943 116.943 116.682 0.261 RESID 110 (T): HA 4.229 4.229 3.949 0.280 RESID 110 (T): C 178.506 178.506 177.333 1.173 RESID 110 (T): CA 66.573 66.573 66.426 0.147 RESID 110 (T): CB 68.575 68.575 68.776 -0.201 RESID 110 (T): H 8.353 8.353 8.155 0.198 RESID 111 (N): N 123.829 123.829 120.223 3.606 RESID 111 (N): HA 4.362 4.362 4.443 -0.081 RESID 111 (N): C 177.197 177.197 177.184 0.013 RESID 111 (N): CA 55.959 55.959 55.996 -0.037 RESID 111 (N): CB 37.223 37.223 38.414 -1.191 RESID 111 (N): H 8.053 8.053 8.404 -0.351 RESID 112 (L): N 119.036 119.036 118.290 0.746 RESID 112 (L): HA 4.170 4.170 4.114 0.056 RESID 112 (L): C 176.377 176.377 177.720 -1.343 RESID 112 (L): CA 55.505 55.505 56.359 -0.854 RESID 112 (L): CB 42.360 42.360 41.464 0.896 RESID 112 (L): H 7.794 7.794 7.687 0.107 RESID 113 (G): N 106.045 106.045 106.103 -0.058 RESID 113 (G): C 174.248 174.248 174.247 0.001 RESID 113 (G): CA 45.307 45.307 44.651 0.656 RESID 113 (G): H 7.741 7.741 7.615 0.126 RESID 114 (E): N 120.556 120.556 122.964 -2.408 RESID 114 (E): HA 4.310 4.310 4.078 0.232 RESID 114 (E): C 174.993 174.993 176.161 -1.168 RESID 114 (E): CA 54.637 54.637 56.302 -1.665 RESID 114 (E): CB 31.217 31.217 29.365 1.852 RESID 114 (E): H 7.980 7.980 7.948 0.032 RESID 115 (K): N 124.986 124.986 126.239 -1.253 RESID 115 (K): HA 4.334 4.334 4.196 0.138 RESID 115 (K): C 175.285 175.285 175.867 -0.582 RESID 115 (K): CA 55.581 55.581 56.951 -1.370 RESID 115 (K): CB 31.973 31.973 33.025 -1.052 RESID 115 (K): H 8.613 8.613 8.337 0.276 RESID 116 (L): N 125.243 125.243 121.226 4.017 RESID 116 (L): HA 4.688 4.688 4.751 -0.063 RESID 116 (L): C 178.365 178.365 174.581 3.784 RESID 116 (L): CA 54.348 54.348 53.764 0.584 RESID 116 (L): CB 44.289 44.289 43.345 0.944 RESID 116 (L): H 8.066 8.066 8.270 -0.204 RESID 117 (T): N 114.324 114.324 111.755 2.569 RESID 117 (T): HA 4.713 4.713 4.537 0.176 RESID 117 (T): C 175.539 175.539 175.007 0.532 RESID 117 (T): CA 60.756 60.756 60.398 0.358 RESID 117 (T): CB 71.144 71.144 71.322 -0.178 RESID 117 (T): H 9.228 9.228 7.936 1.292 RESID 118 (D): N 121.016 121.016 121.582 -0.566 RESID 118 (D): HA 4.155 4.155 4.268 -0.113 RESID 118 (D): H 8.919 8.919 8.655 0.264 RESID 119 (E): N 121.016 121.016 118.993 2.023 RESID 119 (E): C 179.204 179.204 178.443 0.761 RESID 119 (E): CA 58.070 58.070 59.410 -1.340 RESID 119 (E): CB 29.044 29.044 29.487 -0.443 RESID 119 (E): H 8.919 8.919 8.634 0.285 RESID 120 (E): N 120.566 120.566 120.308 0.258 RESID 120 (E): HA 4.001 4.001 3.966 0.035 RESID 120 (E): C 180.329 180.329 178.777 1.552 RESID 120 (E): CA 59.091 59.091 59.162 -0.071 RESID 120 (E): CB 30.638 30.638 28.954 1.684 RESID 120 (E): H 7.732 7.732 7.513 0.219 RESID 121 (V): N 121.875 121.875 119.021 2.854 RESID 121 (V): HA 3.465 3.465 3.535 -0.070 RESID 121 (V): C 177.477 177.477 177.951 -0.474 RESID 121 (V): CA 67.171 67.171 67.016 0.155 RESID 121 (V): CB 31.434 31.434 31.047 0.387 RESID 121 (V): H 8.104 8.104 7.402 0.702 RESID 122 (D): N 120.566 120.566 119.692 0.874 RESID 122 (D): HA 4.335 4.335 4.223 0.112 RESID 122 (D): C 179.298 179.298 178.307 0.991 RESID 122 (D): CA 57.839 57.839 57.887 -0.048 RESID 122 (D): CB 40.312 40.312 40.891 -0.578 RESID 122 (D): H 8.089 8.089 8.173 -0.084 RESID 123 (E): N 119.821 119.821 119.318 0.503 RESID 123 (E): HA 4.049 4.049 4.050 -0.001 RESID 123 (E): C 178.749 178.749 179.106 -0.357 RESID 123 (E): CA 59.318 59.318 59.111 0.207 RESID 123 (E): CB 29.386 29.386 29.712 -0.326 RESID 123 (E): H 8.105 8.105 8.241 -0.136 RESID 124 (M): N 119.288 119.288 119.449 -0.161 RESID 124 (M): C 180.865 180.865 179.225 1.640 RESID 124 (M): CA 60.684 60.684 59.672 1.012 RESID 124 (M): CB 33.141 33.141 32.553 0.588 RESID 124 (M): H 7.726 7.726 8.045 -0.319 RESID 125 (I): HA 3.729 3.729 4.060 -0.331 RESID 125 (I): C 177.341 177.341 178.085 -0.744 RESID 125 (I): CA 63.801 63.801 63.565 0.236 RESID 125 (I): CB 35.565 35.565 36.869 -1.304 RESID 126 (R): N 118.555 118.555 119.976 -1.421 RESID 126 (R): C 179.164 179.164 177.869 1.295 RESID 126 (R): CA 59.924 59.924 59.418 0.506 RESID 126 (R): CB 29.865 29.865 29.948 -0.083 RESID 126 (R): H 8.380 8.380 8.423 -0.043 RESID 127 (E): HA 3.925 3.925 4.370 -0.445 RESID 127 (E): CA 59.057 59.057 57.784 1.273 RESID 127 (E): CB 30.828 30.828 30.145 0.683 RESID 128 (A): N 116.764 116.764 120.647 -3.883 RESID 128 (A): HA 4.417 4.417 4.075 0.342 RESID 128 (A): C 177.885 177.885 177.352 0.533 RESID 128 (A): CA 51.955 51.955 53.524 -1.569 RESID 128 (A): CB 22.567 22.567 19.475 3.092 RESID 128 (A): H 7.152 7.152 7.819 -0.667 RESID 129 (D): N 117.762 117.762 118.490 -0.728 RESID 129 (D): HA 4.477 4.477 5.057 -0.580 RESID 129 (D): C 175.935 175.935 176.816 -0.881 RESID 129 (D): CA 54.515 54.515 52.564 1.951 RESID 129 (D): CB 40.745 40.745 41.651 -0.906 RESID 129 (D): H 8.007 8.007 8.018 -0.011 RESID 130 (I): N 128.249 128.249 120.691 7.558 RESID 130 (I): HA 3.864 3.864 4.148 -0.284 RESID 130 (I): C 177.764 177.764 176.130 1.634 RESID 130 (I): CA 63.548 63.548 62.344 1.204 RESID 130 (I): CB 38.648 38.648 37.696 0.952 RESID 130 (I): H 8.412 8.412 8.260 0.152 RESID 131 (D): N 116.430 116.430 120.150 -3.720 RESID 131 (D): HA 4.534 4.534 4.688 -0.154 RESID 131 (D): C 178.313 178.313 176.836 1.477 RESID 131 (D): CA 53.884 53.884 54.528 -0.644 RESID 131 (D): CB 39.962 39.962 41.482 -1.520 RESID 131 (D): H 8.254 8.254 7.932 0.322 RESID 132 (G): N 108.460 108.460 109.566 -1.106 RESID 132 (G): C 175.211 175.211 174.893 0.318 RESID 132 (G): CA 47.603 47.603 46.128 1.475 RESID 132 (G): H 7.547 7.547 7.717 -0.170 RESID 133 (D): N 120.909 120.909 119.717 1.192 RESID 133 (D): HA 4.463 4.463 4.558 -0.095 RESID 133 (D): C 177.691 177.691 177.782 -0.091 RESID 133 (D): CA 53.814 53.814 53.517 0.297 RESID 133 (D): CB 40.298 40.298 41.520 -1.222 RESID 133 (D): H 8.339 8.339 8.710 -0.371 RESID 134 (G): N 112.704 112.704 108.203 4.501 RESID 134 (G): C 172.722 172.722 173.300 -0.578 RESID 134 (G): CA 46.037 46.037 44.877 1.159 RESID 134 (G): H 10.396 10.396 7.969 2.427 RESID 135 (Q): N 114.799 114.799 118.574 -3.775 RESID 135 (Q): HA 4.864 4.864 5.258 -0.394 RESID 135 (Q): C 174.760 174.760 174.857 -0.097 RESID 135 (Q): CA 53.321 53.321 54.791 -1.470 RESID 135 (Q): CB 32.065 32.065 33.381 -1.316 RESID 135 (Q): H 7.975 7.975 8.613 -0.638 RESID 136 (V): N 125.364 125.364 125.212 0.152 RESID 136 (V): HA 5.208 5.208 4.742 0.466 RESID 136 (V): C 175.831 175.831 175.505 0.326 RESID 136 (V): CA 61.817 61.817 61.478 0.339 RESID 136 (V): CB 33.674 33.674 32.800 0.874 RESID 136 (V): H 9.169 9.169 9.104 0.065 RESID 137 (N): N 129.155 129.155 125.135 4.020 RESID 137 (N): C 174.737 174.737 175.468 -0.731 RESID 137 (N): CA 51.351 51.351 50.856 0.495 RESID 137 (N): CB 38.323 38.323 41.609 -3.286 RESID 137 (N): H 9.652 9.652 8.813 0.839 RESID 138 (Y): N 118.504 118.504 123.708 -5.204 RESID 138 (Y): HA 3.279 3.279 3.581 -0.302 RESID 138 (Y): C 176.174 176.174 176.635 -0.461 RESID 138 (Y): CA 62.574 62.574 61.970 0.604 RESID 138 (Y): CB 37.730 37.730 38.307 -0.577 RESID 138 (Y): H 8.460 8.460 8.759 -0.299 RESID 139 (E): N 118.644 118.644 118.990 -0.346 RESID 139 (E): HA 3.548 3.548 3.780 -0.232 RESID 139 (E): C 180.265 180.265 178.141 2.124 RESID 139 (E): CA 60.486 60.486 59.953 0.533 RESID 139 (E): CB 28.991 28.991 28.920 0.071 RESID 139 (E): H 8.136 8.136 8.833 -0.697 RESID 140 (E): N 120.030 120.030 116.774 3.256 RESID 140 (E): HA 3.888 3.888 4.087 -0.199 RESID 140 (E): C 179.627 179.627 178.139 1.488 RESID 140 (E): CA 58.677 58.677 57.834 0.842 RESID 140 (E): CB 29.727 29.727 29.099 0.628 RESID 140 (E): H 8.798 8.798 8.060 0.738 RESID 141 (F): N 123.154 123.154 122.457 0.697 RESID 141 (F): HA 3.697 3.697 3.801 -0.104 RESID 141 (F): C 176.952 176.952 177.101 -0.149 RESID 141 (F): CA 62.052 62.052 61.446 0.606 RESID 141 (F): CB 40.131 40.131 39.067 1.064 RESID 141 (F): H 8.633 8.633 8.033 0.600 RESID 142 (V): N 120.046 120.046 113.917 6.129 RESID 142 (V): HA 2.956 2.956 3.635 -0.679 RESID 142 (V): C 179.627 179.627 177.437 2.190 RESID 142 (V): CA 67.243 67.243 65.653 1.590 RESID 142 (V): CB 31.140 31.140 31.458 -0.318 RESID 142 (V): H 8.894 8.894 7.655 1.239 RESID 143 (Q): N 118.996 118.996 118.950 0.046 RESID 143 (Q): HA 3.776 3.776 4.124 -0.348 RESID 143 (Q): C 178.443 178.443 177.871 0.572 RESID 143 (Q): CA 59.129 59.129 57.459 1.670 RESID 143 (Q): CB 27.743 27.743 28.962 -1.219 RESID 143 (Q): H 7.627 7.627 7.258 0.369 RESID 144 (M): N 116.361 116.361 119.489 -3.128 RESID 144 (M): HA 4.169 4.169 4.116 0.053 RESID 144 (M): C 178.418 178.418 175.522 2.896 RESID 144 (M): CA 56.137 56.137 57.829 -1.692 RESID 144 (M): CB 31.095 31.095 32.224 -1.129 RESID 144 (M): H 7.179 7.179 7.689 -0.510 RESID 145 (M): N 115.373 115.373 110.437 4.936 RESID 145 (M): HA 4.334 4.334 4.657 -0.323 RESID 145 (M): C 177.217 177.217 176.026 1.191 RESID 145 (M): CA 55.296 55.296 54.181 1.115 RESID 145 (M): CB 34.458 34.458 32.881 1.577 RESID 145 (M): H 7.776 7.776 7.153 0.623 RESID 146 (T): N 107.988 107.988 112.667 -4.679 RESID 146 (T): HA 4.239 4.239 4.451 -0.212 RESID 146 (T): C 175.378 175.378 175.157 0.221 RESID 146 (T): CA 61.625 61.625 61.650 -0.025 RESID 146 (T): CB 70.817 70.817 68.523 2.294 RESID 146 (T): H 7.736 7.736 7.492 0.243 RESID 147 (G): N 110.157 110.157 109.609 0.548 RESID 147 (G): C 174.046 174.046 174.321 -0.275 RESID 147 (G): CA 45.544 45.544 44.694 0.850 RESID 147 (G): H 7.793 7.793 8.081 -0.288 RESID 150 (T): HA 4.239 4.239 4.443 -0.204 RESID 150 (T): C 174.397 174.397 173.904 0.493 RESID 150 (T): CA 61.260 61.260 62.226 -0.966 RESID 150 (T): CB 70.358 70.358 69.728 0.630 RESID 151 (A): N 126.304 126.304 123.947 2.357 RESID 151 (A): HA 4.288 4.288 4.268 0.020 RESID 151 (A): C 177.678 177.678 177.687 -0.009 RESID 151 (A): CA 52.148 52.148 52.241 -0.093 RESID 151 (A): CB 19.419 19.419 19.529 -0.110 RESID 151 (A): H 8.618 8.618 7.586 1.032 RESID 152 (A): N 123.861 123.861 121.291 2.570 RESID 152 (A): HA 4.118 4.118 4.349 -0.231 RESID 152 (A): C 178.823 178.823 178.271 0.552 RESID 152 (A): CA 53.494 53.494 51.519 1.975 RESID 152 (A): CB 18.757 18.757 18.110 0.647 RESID 152 (A): H 8.354 8.354 8.742 -0.388 RESID 153 (G): N 109.984 109.984 107.500 2.484 RESID 153 (G): C 174.389 174.389 175.689 -1.300 RESID 153 (G): CA 45.131 45.131 46.999 -1.868 RESID 153 (G): H 9.028 9.028 8.296 0.732 RESID 154 (S): N 113.934 113.934 118.800 -4.866 RESID 154 (S): HA 4.255 4.255 3.986 0.269 RESID 154 (S): C 177.929 177.929 176.638 1.291 RESID 154 (S): CA 59.379 59.379 62.017 -2.638 RESID 154 (S): CB 64.090 64.090 62.715 1.375 RESID 154 (S): H 7.962 7.962 8.188 -0.226 RESID 155 (G): N 115.337 115.337 109.027 6.310 RESID 155 (G): C 175.891 175.891 175.397 0.494 RESID 155 (G): CA 47.646 47.646 46.708 0.938 RESID 155 (G): H 9.451 9.451 7.725 1.726 RESID 156 (W): N 119.600 119.600 121.975 -2.375 RESID 156 (W): HA 4.271 4.271 4.290 -0.019 RESID 156 (W): C 178.947 178.947 179.045 -0.098 RESID 156 (W): CA 60.164 60.164 60.397 -0.233 RESID 156 (W): CB 29.603 29.603 29.017 0.586 RESID 156 (W): H 8.542 8.542 7.346 1.196 RESID 157 (R): N 118.583 118.583 118.412 0.171 RESID 157 (R): HA 3.982 3.982 4.009 -0.027 RESID 157 (R): C 177.894 177.894 178.798 -0.904 RESID 157 (R): CA 59.338 59.338 59.283 0.055 RESID 157 (R): CB 30.057 30.057 29.730 0.327 RESID 157 (R): H 7.747 7.747 8.557 -0.810 RESID 158 (K): N 117.033 117.033 120.446 -3.413 RESID 158 (K): HA 3.943 3.943 4.100 -0.157 RESID 158 (K): C 176.973 176.973 179.052 -2.079 RESID 158 (K): CA 60.374 60.374 59.556 0.818 RESID 158 (K): CB 32.291 32.291 31.929 0.362 RESID 158 (K): H 7.529 7.529 8.118 -0.589 RESID 159 (I): N 116.553 116.553 121.003 -4.450 RESID 159 (I): HA 3.544 3.544 3.673 -0.129 RESID 159 (I): C 176.894 176.894 177.442 -0.548 RESID 159 (I): CA 65.516 65.516 65.147 0.369 RESID 159 (I): CB 37.804 37.804 37.866 -0.062 RESID 159 (I): H 7.348 7.348 8.175 -0.827 RESID 160 (K): N 119.278 119.278 120.360 -1.082 RESID 160 (K): HA 4.039 4.039 4.317 -0.278 RESID 160 (K): C 178.566 178.566 179.202 -0.636 RESID 160 (K): CA 60.374 60.374 60.127 0.247 RESID 160 (K): CB 32.818 32.818 32.557 0.261 RESID 160 (K): H 8.225 8.225 8.141 0.084 RESID 161 (L): N 117.056 117.056 119.333 -2.277 RESID 161 (L): HA 4.060 4.060 4.176 -0.116 RESID 161 (L): C 178.977 178.977 178.901 0.076 RESID 161 (L): CA 58.024 58.024 58.016 0.008 RESID 161 (L): CB 41.982 41.982 41.931 0.051 RESID 161 (L): H 8.057 8.057 8.405 -0.348 RESID 162 (A): N 121.814 121.814 122.880 -1.066 RESID 162 (A): HA 4.092 4.092 4.088 0.004 RESID 162 (A): C 178.374 178.374 179.579 -1.205 RESID 162 (A): CA 55.790 55.790 55.100 0.690 RESID 162 (A): CB 18.325 18.325 18.416 -0.091 RESID 162 (A): H 8.170 8.170 8.232 -0.062 RESID 163 (V): N 115.449 115.449 119.443 -3.994 RESID 163 (V): HA 3.618 3.618 3.859 -0.241 RESID 163 (V): C 178.362 178.362 178.123 0.239 RESID 163 (V): CA 66.272 66.272 65.594 0.678 RESID 163 (V): CB 32.037 32.037 31.459 0.578 RESID 163 (V): H 8.499 8.499 8.179 0.320 RESID 164 (R): N 115.775 115.775 119.760 -3.985 RESID 164 (R): HA 4.197 4.197 4.159 0.038 RESID 164 (R): C 178.938 178.938 178.151 0.787 RESID 164 (R): CA 57.683 57.683 59.168 -1.485 RESID 164 (R): CB 29.834 29.834 30.154 -0.320 RESID 164 (R): H 8.165 8.165 8.427 -0.262 RESID 165 (G): N 105.570 105.570 104.711 0.859 RESID 165 (G): C 173.134 173.134 175.627 -2.493 RESID 165 (G): CA 46.742 46.742 46.500 0.242 RESID 165 (G): H 8.455 8.455 8.141 0.314 RESID 166 (A): N 120.648 120.648 123.647 -2.999 RESID 166 (A): HA 4.342 4.342 4.475 -0.133 RESID 166 (A): C 176.155 176.155 178.532 -2.377 RESID 166 (A): CA 51.773 51.773 54.058 -2.285 RESID 166 (A): CB 19.478 19.478 19.074 0.404 RESID 166 (A): H 7.826 7.826 8.080 -0.254 RESID 167 (Q): N 117.315 117.315 117.810 -0.495 RESID 167 (Q): HA 4.277 4.277 4.401 -0.124 RESID 167 (Q): C 175.571 175.571 175.093 0.478 RESID 167 (Q): CA 55.927 55.927 55.219 0.708 RESID 167 (Q): CB 30.185 30.185 29.178 1.007 RESID 167 (Q): H 7.498 7.498 7.602 -0.104 RESID 168 (A): N 126.706 126.706 128.319 -1.613 RESID 168 (A): HA 4.279 4.279 4.111 0.168 RESID 168 (A): C 177.227 177.227 177.641 -0.414 RESID 168 (A): CA 52.066 52.066 53.985 -1.919 RESID 168 (A): CB 19.706 19.706 19.307 0.399 RESID 168 (A): H 8.534 8.534 8.597 -0.063 N HA C CA CB H RESID 10 (A): -3.237 -0.035 2.171 0.326 0.622 -0.189 RESID 11 (E): 1.923 0.071 0.781 1.064 0.759 -0.847 RESID 12 (F): -1.098 0.329 0.670 0.805 0.194 1.290 RESID 13 (K): 3.221 -0.117 -0.022 0.374 -0.375 0.771 RESID 14 (E): 1.324 -0.088 0.829 0.330 -0.090 -0.525 RESID 15 (A): -1.073 -0.114 -0.657 -0.017 -0.489 0.031 RESID 16 (F): 2.197 -0.501 0.692 2.373 -1.175 0.492 RESID 17 (S): -4.562 0.063 -1.497 -0.538 -0.176 -0.579 RESID 18 (L): 3.356 -0.255 -0.975 0.032 0.043 -0.528 RESID 19 (F): -5.351 ----- 0.624 -0.747 1.363 0.029 RESID 22 (D): ----- 0.021 ----- -1.885 -0.571 ----- RESID 23 (G): 0.423 ----- 0.347 1.385 ----- -0.680 RESID 24 (D): 0.612 -0.127 -0.383 0.395 -1.127 -0.149 RESID 25 (G): 3.930 ----- 0.146 0.266 ----- 2.225 RESID 26 (T): 0.060 0.110 0.088 -1.591 1.064 -0.221 RESID 27 (I): 4.037 0.183 1.295 0.433 -1.749 1.291 RESID 28 (T): -3.755 -0.043 0.210 -0.317 1.605 0.159 RESID 29 (T): -5.396 0.148 1.126 0.122 -0.400 0.236 RESID 30 (K): -0.772 0.110 1.171 -0.770 0.194 -0.132 RESID 31 (E): 2.019 -0.045 0.309 -0.357 0.110 -0.004 RESID 32 (L): 2.638 -0.209 -0.302 -0.217 1.903 0.870 RESID 33 (G): -2.861 ----- -0.799 0.624 ----- 0.019 RESID 34 (T): -1.097 -0.131 0.213 0.915 0.687 -0.063 RESID 35 (V): -0.605 0.004 0.731 0.127 0.241 -0.742 RESID 36 (M): -0.576 ----- 0.699 1.579 -0.194 0.082 RESID 37 (R): ----- ----- ----- 0.293 0.072 ----- RESID 38 (S): ----- -0.207 -0.679 1.845 -0.258 ----- RESID 39 (L): -1.305 0.072 -0.404 0.163 0.231 0.026 RESID 40 (G): -1.180 ----- -0.083 0.841 ----- 0.063 RESID 41 (Q): -0.356 ----- -0.353 ----- 0.172 0.121 RESID 43 (P): ----- 0.039 1.455 -0.645 -0.593 ----- RESID 44 (T): -1.304 0.008 -0.455 0.909 -0.034 0.823 RESID 45 (E): -0.359 0.010 0.195 0.241 -0.024 -0.146 RESID 46 (A): -0.828 -0.100 0.595 -0.380 -0.139 0.037 RESID 47 (E): -2.944 -0.042 1.138 -0.467 0.923 -0.496 RESID 48 (L): 0.605 0.226 -0.498 -0.537 1.288 0.465 RESID 49 (Q): 0.397 -0.111 -0.055 -0.198 -0.139 0.070 RESID 50 (D): -0.687 0.005 0.200 0.602 -0.290 -0.190 RESID 51 (M): 0.400 -0.004 0.202 0.589 0.905 -0.127 RESID 52 (I): -0.271 -0.151 -0.906 0.485 0.411 -0.607 RESID 53 (N): -0.234 -0.095 0.071 0.628 -0.535 0.255 RESID 54 (E): -1.482 -0.255 0.952 0.686 -0.045 -0.502 RESID 55 (V): -3.650 0.174 1.659 0.331 0.600 -0.234 RESID 56 (D): 1.860 -0.520 0.327 0.654 -2.252 0.191 RESID 57 (A): -24.736 -0.175 0.581 1.277 -0.061 -0.171 RESID 58 (D): -6.514 0.053 0.576 -2.120 -1.483 0.103 RESID 59 (G): 1.459 ----- 0.734 2.163 ----- -0.989 RESID 60 (N): ----- -0.210 ----- ----- ----- ----- RESID 61 (G): 2.910 ----- 0.070 -0.510 ----- 1.903 RESID 62 (T): -0.452 -0.217 -0.043 0.168 -0.270 -0.056 RESID 63 (I): 0.881 0.290 0.328 0.293 -1.548 0.205 RESID 64 (D): 2.060 0.259 -1.039 -0.518 -0.261 -0.229 RESID 65 (F): -2.506 -0.134 -0.756 2.216 -0.687 0.007 RESID 66 (P): ----- 0.493 1.505 1.679 -0.162 ----- RESID 67 (E): -0.884 ----- -0.150 -0.904 0.456 -0.383 RESID 68 (F): 4.004 -0.100 -0.199 -0.147 0.920 1.447 RESID 69 (L): -0.011 -0.395 0.806 -0.958 -0.723 0.945 RESID 70 (T): 2.155 0.576 -0.570 1.066 0.041 -0.662 RESID 71 (M): -0.196 -0.224 0.637 0.988 1.978 -0.005 RESID 72 (M): 0.043 -0.100 -0.299 -2.515 -1.221 0.524 RESID 73 (A): 0.808 0.122 0.742 0.032 0.443 -0.133 RESID 74 (R): -3.206 0.010 0.160 -0.185 -0.035 -0.734 RESID 75 (K): -0.356 -0.054 0.434 -0.721 0.145 -0.366 RESID 76 (M): -3.541 ----- ----- ----- ----- -0.112 RESID 78 (D): ----- -0.140 0.059 1.360 -0.699 ----- RESID 79 (T): 3.404 -0.063 -0.225 -0.025 0.761 -0.429 RESID 80 (D): 0.008 0.007 -0.447 -0.467 1.419 0.372 RESID 81 (S): -1.406 -0.393 -0.884 -1.185 -0.316 0.397 RESID 82 (E): -0.115 0.036 -0.161 -0.432 0.463 -0.300 RESID 83 (E): 0.189 -0.027 0.094 0.134 0.129 -0.929 RESID 84 (E): -0.552 0.112 0.360 0.486 -0.104 0.264 RESID 85 (I): -0.539 -0.123 -0.758 1.560 0.619 -0.550 RESID 86 (R): 2.568 0.288 0.536 0.544 0.186 0.254 RESID 87 (E): -0.388 0.190 0.247 0.012 0.102 0.160 RESID 88 (A): -1.372 0.320 -0.223 -0.105 -0.306 -0.087 RESID 89 (F): -1.432 ----- -1.316 2.034 0.085 0.687 RESID 90 (R): -2.853 -0.042 0.900 0.257 -0.539 -0.042 RESID 91 (V): 1.326 -0.297 0.827 1.125 0.274 -0.140 RESID 92 (F): 1.667 0.050 1.359 -0.808 -0.191 0.395 RESID 93 (D): -0.502 -0.500 0.192 -0.988 -1.459 0.574 RESID 94 (K): 0.315 ----- 0.559 0.279 -1.564 -0.720 RESID 95 (D): -1.516 ----- 0.720 -1.005 -0.816 0.256 RESID 96 (G): 1.820 ----- -0.279 1.294 ----- 0.334 RESID 97 (N): 1.663 0.119 -0.568 -0.802 -1.171 -0.584 RESID 98 (G): 5.119 ----- -0.241 0.105 ----- 2.449 RESID 99 (Y): -2.323 -0.408 0.151 -1.120 0.963 -0.590 RESID 100 (I): 3.017 0.047 -0.601 0.244 -1.419 0.837 RESID 101 (S): 1.904 -0.631 0.217 -0.807 1.328 0.214 RESID 102 (A): -1.997 -0.175 0.776 0.609 -0.314 0.111 RESID 103 (A): -2.116 0.275 2.047 0.357 0.010 0.016 RESID 104 (E): 0.587 -0.088 0.676 -0.804 -0.139 -0.524 RESID 105 (L): 2.356 0.052 0.008 -0.360 0.186 0.717 RESID 106 (R): 0.836 -0.092 0.213 0.652 0.797 0.374 RESID 107 (H): 0.068 -0.196 -0.725 1.594 0.936 -0.371 RESID 108 (V): -2.010 -0.436 -0.331 0.234 -0.148 -0.577 RESID 109 (M): -4.150 ----- 1.812 -0.816 -3.479 -0.395 RESID 110 (T): 0.261 0.280 1.173 0.147 -0.201 0.198 RESID 111 (N): 3.606 -0.081 0.013 -0.037 -1.191 -0.351 RESID 112 (L): 0.746 0.056 -1.343 -0.854 0.896 0.107 RESID 113 (G): -0.058 ----- 0.001 0.656 ----- 0.126 RESID 114 (E): -2.408 0.232 -1.168 -1.665 1.852 0.032 RESID 115 (K): -1.253 0.138 -0.582 -1.370 -1.052 0.276 RESID 116 (L): 4.017 -0.063 3.784 0.584 0.944 -0.204 RESID 117 (T): 2.569 0.176 0.532 0.358 -0.178 1.292 RESID 118 (D): -0.566 -0.113 ----- ----- ----- 0.264 RESID 119 (E): 2.023 ----- 0.761 -1.340 -0.443 0.285 RESID 120 (E): 0.258 0.035 1.552 -0.071 1.684 0.219 RESID 121 (V): 2.854 -0.070 -0.474 0.155 0.387 0.702 RESID 122 (D): 0.874 0.112 0.991 -0.048 -0.578 -0.084 RESID 123 (E): 0.503 -0.001 -0.357 0.207 -0.326 -0.136 RESID 124 (M): -0.161 ----- 1.640 1.012 0.588 -0.319 RESID 125 (I): ----- -0.331 -0.744 0.236 -1.304 ----- RESID 126 (R): -1.421 ----- 1.295 0.506 -0.083 -0.043 RESID 127 (E): ----- -0.445 ----- 1.273 0.683 ----- RESID 128 (A): -3.883 0.342 0.533 -1.569 3.092 -0.667 RESID 129 (D): -0.728 -0.580 -0.881 1.951 -0.906 -0.011 RESID 130 (I): 7.558 -0.284 1.634 1.204 0.952 0.152 RESID 131 (D): -3.720 -0.154 1.477 -0.644 -1.520 0.322 RESID 132 (G): -1.106 ----- 0.318 1.475 ----- -0.170 RESID 133 (D): 1.192 -0.095 -0.091 0.297 -1.222 -0.371 RESID 134 (G): 4.501 ----- -0.578 1.159 ----- 2.427 RESID 135 (Q): -3.775 -0.394 -0.097 -1.470 -1.316 -0.638 RESID 136 (V): 0.152 0.466 0.326 0.339 0.874 0.065 RESID 137 (N): 4.020 ----- -0.731 0.495 -3.286 0.839 RESID 138 (Y): -5.204 -0.302 -0.461 0.604 -0.577 -0.299 RESID 139 (E): -0.346 -0.232 2.124 0.533 0.071 -0.697 RESID 140 (E): 3.256 -0.199 1.488 0.842 0.628 0.738 RESID 141 (F): 0.697 -0.104 -0.149 0.606 1.064 0.600 RESID 142 (V): 6.129 -0.679 2.190 1.590 -0.318 1.239 RESID 143 (Q): 0.046 -0.348 0.572 1.670 -1.219 0.369 RESID 144 (M): -3.128 0.053 2.896 -1.692 -1.129 -0.510 RESID 145 (M): 4.936 -0.323 1.191 1.115 1.577 0.623 RESID 146 (T): -4.679 -0.212 0.221 -0.025 2.294 0.243 RESID 147 (G): 0.548 ----- -0.275 0.850 ----- -0.288 RESID 150 (T): ----- -0.204 0.493 -0.966 0.630 ----- RESID 151 (A): 2.357 0.020 -0.009 -0.093 -0.110 1.032 RESID 152 (A): 2.570 -0.231 0.552 1.975 0.647 -0.388 RESID 153 (G): 2.484 ----- -1.300 -1.868 ----- 0.732 RESID 154 (S): -4.866 0.269 1.291 -2.638 1.375 -0.226 RESID 155 (G): 6.310 ----- 0.494 0.938 ----- 1.726 RESID 156 (W): -2.375 -0.019 -0.098 -0.233 0.586 1.196 RESID 157 (R): 0.171 -0.027 -0.904 0.055 0.327 -0.810 RESID 158 (K): -3.413 -0.157 -2.079 0.818 0.362 -0.589 RESID 159 (I): -4.450 -0.129 -0.548 0.369 -0.062 -0.827 RESID 160 (K): -1.082 -0.278 -0.636 0.247 0.261 0.084 RESID 161 (L): -2.277 -0.116 0.076 0.008 0.051 -0.348 RESID 162 (A): -1.066 0.004 -1.205 0.690 -0.091 -0.062 RESID 163 (V): -3.994 -0.241 0.239 0.678 0.578 0.320 RESID 164 (R): -3.985 0.038 0.787 -1.485 -0.320 -0.262 RESID 165 (G): 0.859 ----- -2.493 0.242 ----- 0.314 RESID 166 (A): -2.999 -0.133 -2.377 -2.285 0.404 -0.254 RESID 167 (Q): -0.495 -0.124 0.478 0.708 1.007 -0.104 RESID 168 (A): -1.613 0.168 -0.414 -1.919 0.399 -0.063 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 144 Average Difference: 0.307 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 137 Average Difference: 0.023 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 148 Average Difference: -0.210 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 150 Average Difference: -0.155 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 136 Average Difference: -0.021 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 144 Average Difference: -0.091 +/- 0.641 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 122.006 -5.273 RESID 9 (I): HA 3.757 3.757 4.364 -0.607 RESID 9 (I): C 177.828 177.828 177.566 0.262 RESID 9 (I): CA 65.604 65.604 62.303 3.300 RESID 9 (I): CB 37.598 37.598 37.307 0.291 RESID 9 (I): H 7.366 7.366 8.299 -0.933 RESID 10 (A): N 121.080 121.080 122.844 -1.764 RESID 10 (A): HA 4.075 4.075 4.030 0.045 RESID 10 (A): C 180.921 180.921 179.365 1.556 RESID 10 (A): CA 55.603 55.603 55.298 0.305 RESID 10 (A): CB 17.984 17.984 17.890 0.094 RESID 10 (A): H 8.039 8.039 8.468 -0.429 RESID 11 (E): N 119.580 119.580 119.108 0.472 RESID 11 (E): HA 4.089 4.089 3.878 0.211 RESID 11 (E): C 179.561 179.561 179.032 0.529 RESID 11 (E): CA 59.885 59.885 59.134 0.751 RESID 11 (E): CB 29.463 29.463 29.142 0.321 RESID 11 (E): H 7.741 7.741 7.749 -0.008 RESID 12 (F): N 118.509 118.509 118.110 0.399 RESID 12 (F): HA 4.826 4.826 4.167 0.659 RESID 12 (F): C 179.000 179.000 178.233 0.767 RESID 12 (F): CA 60.164 60.164 61.515 -1.351 RESID 12 (F): CB 38.110 38.110 38.219 -0.109 RESID 12 (F): H 8.470 8.470 7.445 1.025 RESID 13 (K): N 123.523 123.523 118.969 4.554 RESID 13 (K): HA 4.026 4.026 4.126 -0.100 RESID 13 (K): C 179.260 179.260 179.295 -0.035 RESID 13 (K): CA 60.164 60.164 59.760 0.404 RESID 13 (K): CB 31.833 31.833 31.767 0.066 RESID 13 (K): H 9.171 9.171 8.503 0.668 RESID 14 (E): N 120.415 120.415 118.983 1.432 RESID 14 (E): HA 4.095 4.095 4.016 0.079 RESID 14 (E): C 179.851 179.851 179.119 0.732 RESID 14 (E): CA 59.586 59.586 59.111 0.475 RESID 14 (E): CB 29.561 29.561 29.428 0.133 RESID 14 (E): H 7.822 7.822 8.230 -0.408 RESID 15 (A): N 122.143 122.143 122.270 -0.127 RESID 15 (A): HA 4.130 4.130 3.938 0.192 RESID 15 (A): C 178.222 178.222 179.082 -0.860 RESID 15 (A): CA 55.190 55.190 54.785 0.404 RESID 15 (A): CB 18.502 18.502 18.378 0.124 RESID 15 (A): H 8.244 8.244 8.007 0.237 RESID 16 (F): N 119.809 119.809 117.895 1.914 RESID 16 (F): HA 4.012 4.012 3.743 0.269 RESID 16 (F): C 177.444 177.444 177.564 -0.120 RESID 16 (F): CA 62.064 62.064 60.968 1.097 RESID 16 (F): CB 39.432 39.432 38.861 0.571 RESID 16 (F): H 8.891 8.891 8.269 0.622 RESID 17 (S): N 112.631 112.631 115.040 -2.409 RESID 17 (S): HA 4.034 4.034 4.335 -0.301 RESID 17 (S): C 174.675 174.675 176.535 -1.860 RESID 17 (S): CA 61.507 61.507 60.995 0.513 RESID 17 (S): CB 63.414 63.414 62.935 0.479 RESID 17 (S): H 7.910 7.910 8.073 -0.163 RESID 18 (L): N 120.614 120.614 121.819 -1.205 RESID 18 (L): HA 4.012 4.012 4.068 -0.056 RESID 18 (L): C 177.366 177.366 177.773 -0.407 RESID 18 (L): CA 57.386 57.386 57.755 -0.369 RESID 18 (L): CB 41.595 41.595 41.947 -0.352 RESID 18 (L): H 7.423 7.423 7.384 0.039 RESID 19 (F): N 114.602 114.602 109.246 5.356 RESID 19 (F): C 176.961 176.961 176.029 0.932 RESID 19 (F): CA 59.484 59.484 56.383 3.101 RESID 19 (F): CB 40.769 40.769 38.974 1.795 RESID 19 (F): H 7.254 7.254 6.633 0.621 RESID 22 (D): HA 4.575 4.575 4.503 0.072 RESID 22 (D): CA 52.648 52.648 54.266 -1.618 RESID 22 (D): CB 40.010 40.010 40.573 -0.563 RESID 23 (G): N 108.244 108.244 110.408 -2.164 RESID 23 (G): C 175.188 175.188 174.880 0.308 RESID 23 (G): CA 47.403 47.403 46.098 1.305 RESID 23 (G): H 7.555 7.555 8.084 -0.529 RESID 24 (D): N 120.667 120.667 120.009 0.658 RESID 24 (D): HA 4.469 4.469 4.460 0.009 RESID 24 (D): C 177.457 177.457 177.948 -0.491 RESID 24 (D): CA 53.792 53.792 53.722 0.070 RESID 24 (D): CB 40.516 40.516 41.312 -0.797 RESID 24 (D): H 8.397 8.397 8.203 0.194 RESID 25 (G): N 112.989 112.989 108.415 4.574 RESID 25 (G): C 173.639 173.639 173.382 0.257 RESID 25 (G): CA 45.501 45.501 44.840 0.661 RESID 25 (G): H 10.592 10.592 8.554 2.038 RESID 26 (T): N 112.948 112.948 113.367 -0.419 RESID 26 (T): HA 5.282 5.282 4.645 0.637 RESID 26 (T): C 172.853 172.853 172.681 0.172 RESID 26 (T): CA 59.817 59.817 62.060 -2.244 RESID 26 (T): CB 72.465 72.465 71.408 1.057 RESID 26 (T): H 8.121 8.121 8.241 -0.120 RESID 27 (I): N 127.195 127.195 122.088 5.107 RESID 27 (I): HA 4.913 4.913 4.766 0.147 RESID 27 (I): C 176.091 176.091 174.277 1.814 RESID 27 (I): CA 60.765 60.765 60.476 0.289 RESID 27 (I): CB 39.705 39.705 42.407 -2.702 RESID 27 (I): H 9.867 9.867 8.898 0.969 RESID 28 (T): N 116.655 116.655 119.023 -2.368 RESID 28 (T): HA 4.790 4.790 4.849 -0.059 RESID 28 (T): C 176.696 176.696 176.061 0.635 RESID 28 (T): CA 59.590 59.590 59.762 -0.172 RESID 28 (T): CB 72.457 72.457 70.806 1.651 RESID 28 (T): H 8.457 8.457 8.457 0.000 RESID 29 (T): N 111.878 111.878 114.849 -2.971 RESID 29 (T): HA 4.188 4.188 4.002 0.186 RESID 29 (T): C 177.399 177.399 176.502 0.897 RESID 29 (T): CA 66.386 66.386 66.059 0.327 RESID 29 (T): CB 67.726 67.726 68.632 -0.906 RESID 29 (T): H 9.211 9.211 8.897 0.314 RESID 30 (K): N 121.140 121.140 121.023 0.117 RESID 30 (K): HA 4.077 4.077 3.955 0.122 RESID 30 (K): C 179.793 179.793 178.915 0.878 RESID 30 (K): CA 59.292 59.292 60.013 -0.721 RESID 30 (K): CB 32.447 32.447 31.961 0.486 RESID 30 (K): H 7.580 7.580 7.919 -0.339 RESID 31 (E): N 121.865 121.865 119.483 2.382 RESID 31 (E): HA 3.994 3.994 3.977 0.017 RESID 31 (E): C 179.355 179.355 179.005 0.350 RESID 31 (E): CA 59.633 59.633 59.727 -0.094 RESID 31 (E): CB 29.852 29.852 29.488 0.364 RESID 31 (E): H 7.708 7.708 7.727 -0.019 RESID 32 (L): N 120.597 120.597 117.230 3.367 RESID 32 (L): HA 4.116 4.116 3.723 0.393 RESID 32 (L): C 178.885 178.885 178.912 -0.027 RESID 32 (L): CA 58.361 58.361 58.265 0.096 RESID 32 (L): CB 43.036 43.036 40.589 2.447 RESID 32 (L): H 8.688 8.688 7.555 1.133 RESID 33 (G): N 104.837 104.837 107.480 -2.643 RESID 33 (G): C 175.123 175.123 175.994 -0.871 RESID 33 (G): CA 48.247 48.247 47.639 0.608 RESID 33 (G): H 8.694 8.694 8.303 0.391 RESID 34 (T): N 117.631 117.631 119.118 -1.487 RESID 34 (T): HA 3.899 3.899 3.953 -0.054 RESID 34 (T): C 176.951 176.951 176.607 0.344 RESID 34 (T): CA 67.234 67.234 66.983 0.251 RESID 34 (T): CB 68.863 68.863 68.785 0.078 RESID 34 (T): H 7.960 7.960 7.963 -0.003 RESID 35 (V): N 121.659 121.659 122.068 -0.409 RESID 35 (V): HA 3.517 3.517 3.882 -0.365 RESID 35 (V): C 178.265 178.265 177.425 0.840 RESID 35 (V): CA 66.675 66.675 66.490 0.185 RESID 35 (V): CB 31.293 31.293 31.867 -0.574 RESID 35 (V): H 7.358 7.358 7.893 -0.535 RESID 36 (M): N 117.456 117.456 115.462 1.994 RESID 36 (M): C 179.088 179.088 177.920 1.168 RESID 36 (M): CA 60.477 60.477 58.553 1.924 RESID 36 (M): CB 32.443 32.443 32.605 -0.162 RESID 36 (M): H 8.194 8.194 8.187 0.007 RESID 37 (R): CA 59.147 59.147 58.446 0.701 RESID 37 (R): CB 30.350 30.350 30.320 0.030 RESID 38 (S): HA 4.085 4.085 4.353 -0.268 RESID 38 (S): C 173.788 173.788 175.408 -1.620 RESID 38 (S): CA 61.617 61.617 60.260 1.357 RESID 38 (S): CB 62.943 62.943 63.039 -0.096 RESID 39 (L): N 119.003 119.003 120.362 -1.359 RESID 39 (L): HA 4.494 4.494 4.416 0.078 RESID 39 (L): C 176.470 176.470 177.038 -0.568 RESID 39 (L): CA 53.679 53.679 53.999 -0.320 RESID 39 (L): CB 41.514 41.514 40.598 0.916 RESID 39 (L): H 7.230 7.230 7.143 0.087 RESID 40 (G): N 105.026 105.026 106.053 -1.027 RESID 40 (G): C 174.322 174.322 174.285 0.037 RESID 40 (G): CA 46.215 46.215 44.961 1.254 RESID 40 (G): H 7.698 7.698 7.732 -0.034 RESID 41 (Q): N 117.929 117.929 119.539 -1.610 RESID 41 (Q): C 174.557 174.557 174.750 -0.193 RESID 41 (Q): CB 30.844 30.844 31.074 -0.230 RESID 41 (Q): H 7.866 7.866 7.562 0.304 RESID 43 (P): HA 4.736 4.736 4.432 0.304 RESID 43 (P): C 177.805 177.805 176.343 1.462 RESID 43 (P): CA 62.505 62.505 63.145 -0.640 RESID 43 (P): CB 32.162 32.162 32.587 -0.425 RESID 44 (T): N 113.167 113.167 112.716 0.451 RESID 44 (T): HA 4.684 4.684 4.606 0.078 RESID 44 (T): C 175.139 175.139 175.771 -0.632 RESID 44 (T): CA 60.556 60.556 59.234 1.322 RESID 44 (T): CB 71.064 71.064 71.210 -0.146 RESID 44 (T): H 8.798 8.798 8.003 0.795 RESID 45 (E): N 120.673 120.673 121.221 -0.548 RESID 45 (E): HA 3.991 3.991 3.951 0.040 RESID 45 (E): C 178.940 178.940 178.113 0.827 RESID 45 (E): CA 59.901 59.901 59.604 0.297 RESID 45 (E): CB 29.029 29.029 29.213 -0.184 RESID 45 (E): H 8.812 8.812 8.973 -0.161 RESID 46 (A): N 120.576 120.576 122.391 -1.815 RESID 46 (A): HA 3.967 3.967 4.151 -0.184 RESID 46 (A): C 180.290 180.290 180.022 0.268 RESID 46 (A): CA 54.919 54.919 55.095 -0.176 RESID 46 (A): CB 18.161 18.161 17.916 0.245 RESID 46 (A): H 8.276 8.276 8.379 -0.103 RESID 47 (E): N 116.104 116.104 118.500 -2.396 RESID 47 (E): HA 4.000 4.000 4.021 -0.021 RESID 47 (E): C 180.224 180.224 179.086 1.138 RESID 47 (E): CA 58.931 58.931 59.193 -0.262 RESID 47 (E): CB 29.989 29.989 29.159 0.830 RESID 47 (E): H 7.425 7.425 7.735 -0.310 RESID 48 (L): N 120.425 120.425 119.396 1.029 RESID 48 (L): HA 4.050 4.050 3.899 0.151 RESID 48 (L): C 178.551 178.551 179.013 -0.462 RESID 48 (L): CA 57.839 57.839 58.108 -0.269 RESID 48 (L): CB 42.569 42.569 41.175 1.394 RESID 48 (L): H 8.121 8.121 7.417 0.704 RESID 49 (Q): N 118.372 118.372 117.616 0.756 RESID 49 (Q): HA 3.762 3.762 3.828 -0.066 RESID 49 (Q): C 178.567 178.567 178.136 0.431 RESID 49 (Q): CA 58.863 58.863 58.898 -0.035 RESID 49 (Q): CB 28.242 28.242 28.000 0.242 RESID 49 (Q): H 8.302 8.302 8.602 -0.300 RESID 50 (D): N 119.992 119.992 121.449 -1.457 RESID 50 (D): HA 4.360 4.360 4.353 0.007 RESID 50 (D): C 178.600 178.600 178.525 0.075 RESID 50 (D): CA 57.703 57.703 57.147 0.556 RESID 50 (D): CB 40.467 40.467 40.986 -0.519 RESID 50 (D): H 8.150 8.150 8.206 -0.056 RESID 51 (M): N 119.238 119.238 118.885 0.353 RESID 51 (M): HA 3.981 3.981 4.022 -0.041 RESID 51 (M): C 179.006 179.006 178.932 0.074 RESID 51 (M): CA 59.443 59.443 58.701 0.742 RESID 51 (M): CB 33.380 33.380 32.242 1.138 RESID 51 (M): H 7.844 7.844 7.944 -0.100 RESID 52 (I): N 118.161 118.161 118.725 -0.564 RESID 52 (I): HA 3.478 3.478 3.643 -0.165 RESID 52 (I): C 177.847 177.847 178.871 -1.024 RESID 52 (I): CA 64.995 64.995 64.437 0.558 RESID 52 (I): CB 37.123 37.123 36.510 0.613 RESID 52 (I): H 7.686 7.686 8.314 -0.628 RESID 53 (N): N 117.884 117.884 117.894 -0.010 RESID 53 (N): HA 4.365 4.365 4.460 -0.095 RESID 53 (N): C 177.515 177.515 177.924 -0.409 RESID 53 (N): CA 56.207 56.207 56.049 0.158 RESID 53 (N): CB 38.078 38.078 38.530 -0.452 RESID 53 (N): H 8.713 8.713 8.386 0.327 RESID 54 (E): N 116.178 116.178 117.862 -1.684 RESID 54 (E): HA 3.989 3.989 4.247 -0.258 RESID 54 (E): C 177.557 177.557 177.073 0.484 RESID 54 (E): CA 58.990 58.990 58.261 0.729 RESID 54 (E): CB 30.463 30.463 30.733 -0.270 RESID 54 (E): H 7.530 7.530 8.029 -0.499 RESID 55 (V): N 107.164 107.164 110.053 -2.889 RESID 55 (V): HA 4.522 4.522 4.320 0.202 RESID 55 (V): C 175.602 175.602 174.532 1.070 RESID 55 (V): CA 60.352 60.352 60.257 0.095 RESID 55 (V): CB 32.603 32.603 31.575 1.028 RESID 55 (V): H 7.175 7.175 7.524 -0.349 RESID 56 (D): N 122.126 122.126 122.010 0.116 RESID 56 (D): HA 4.599 4.599 5.071 -0.472 RESID 56 (D): C 176.182 176.182 176.258 -0.076 RESID 56 (D): CA 53.806 53.806 53.574 0.232 RESID 56 (D): CB 40.270 40.270 40.610 -0.340 RESID 56 (D): H 7.569 7.569 7.438 0.131 RESID 57 (A): N 103.782 103.782 128.931 -25.149 RESID 57 (A): HA 4.180 4.180 4.091 0.089 RESID 57 (A): C 178.584 178.584 177.886 0.698 RESID 57 (A): CA 54.344 54.344 54.107 0.237 RESID 57 (A): CB 19.524 19.524 19.559 -0.035 RESID 57 (A): H 8.515 8.515 8.960 -0.445 RESID 58 (D): N 113.602 113.602 115.588 -1.986 RESID 58 (D): HA 4.586 4.586 4.661 -0.075 RESID 58 (D): C 177.756 177.756 176.946 0.810 RESID 58 (D): CA 52.762 52.762 53.717 -0.955 RESID 58 (D): CB 39.678 39.678 41.514 -1.836 RESID 58 (D): H 8.130 8.130 8.041 0.089 RESID 59 (G): N 109.195 109.195 109.896 -0.701 RESID 59 (G): C 175.139 175.139 174.653 0.486 RESID 59 (G): CA 47.264 47.264 45.295 1.969 RESID 59 (G): H 7.694 7.694 8.071 -0.377 RESID 60 (N): HA 4.605 4.605 4.739 -0.134 RESID 61 (G): N 113.316 113.316 109.555 3.761 RESID 61 (G): C 173.234 173.234 173.039 0.195 RESID 61 (G): CA 45.698 45.698 44.944 0.754 RESID 61 (G): H 10.633 10.633 8.319 2.314 RESID 62 (T): N 108.892 108.892 109.397 -0.505 RESID 62 (T): HA 4.736 4.736 4.743 -0.007 RESID 62 (T): C 173.091 173.091 171.821 1.270 RESID 62 (T): CA 59.617 59.617 60.223 -0.606 RESID 62 (T): CB 72.004 72.004 72.050 -0.046 RESID 62 (T): H 7.673 7.673 8.275 -0.602 RESID 63 (I): N 123.324 123.324 121.526 1.798 RESID 63 (I): HA 5.129 5.129 5.265 -0.136 RESID 63 (I): C 175.652 175.652 173.963 1.689 RESID 63 (I): CA 60.486 60.486 58.359 2.127 RESID 63 (I): CB 39.957 39.957 41.314 -1.357 RESID 63 (I): H 8.907 8.907 8.560 0.347 RESID 64 (D): N 128.253 128.253 129.327 -1.074 RESID 64 (D): HA 5.321 5.321 5.070 0.251 RESID 64 (D): C 176.431 176.431 177.148 -0.717 RESID 64 (D): CA 52.331 52.331 53.048 -0.717 RESID 64 (D): CB 42.053 42.053 42.467 -0.413 RESID 64 (D): H 8.864 8.864 8.863 0.001 RESID 65 (F): N 118.583 118.583 121.517 -2.934 RESID 65 (F): HA 3.860 3.860 4.270 -0.410 RESID 65 (F): C 173.458 173.458 174.117 -0.659 RESID 65 (F): CA 63.799 63.799 62.345 1.454 RESID 65 (F): CB 35.880 35.880 36.925 -1.045 RESID 65 (F): H 8.962 8.962 8.963 -0.001 RESID 66 (P): HA 4.118 4.118 3.931 0.187 RESID 66 (P): C 180.038 180.038 178.069 1.969 RESID 66 (P): CA 66.690 66.690 64.793 1.897 RESID 66 (P): CB 30.677 30.677 30.741 -0.065 RESID 67 (E): N 118.402 118.402 118.671 -0.269 RESID 67 (E): C 178.737 178.737 178.287 0.450 RESID 67 (E): CA 59.008 59.008 59.151 -0.143 RESID 67 (E): CB 29.685 29.685 29.595 0.090 RESID 67 (E): H 7.953 7.953 8.015 -0.062 RESID 68 (F): N 123.421 123.421 121.788 1.633 RESID 68 (F): HA 3.972 3.972 4.161 -0.189 RESID 68 (F): C 177.184 177.184 177.050 0.134 RESID 68 (F): CA 61.338 61.338 61.758 -0.420 RESID 68 (F): CB 39.969 39.969 39.427 0.542 RESID 68 (F): H 8.928 8.928 8.091 0.837 RESID 69 (L): N 119.284 119.284 118.834 0.450 RESID 69 (L): HA 3.335 3.335 3.635 -0.300 RESID 69 (L): C 178.987 178.987 178.346 0.641 RESID 69 (L): CA 57.862 57.862 58.931 -1.069 RESID 69 (L): CB 40.832 40.832 41.387 -0.555 RESID 69 (L): H 8.374 8.374 7.861 0.513 RESID 70 (T): N 116.017 116.017 114.752 1.265 RESID 70 (T): HA 4.338 4.338 3.828 0.510 RESID 70 (T): C 176.169 176.169 176.615 -0.446 RESID 70 (T): CA 66.700 66.700 66.535 0.165 RESID 70 (T): CB 68.379 68.379 68.512 -0.133 RESID 70 (T): H 7.493 7.493 7.136 0.357 RESID 71 (M): N 121.915 121.915 122.504 -0.589 RESID 71 (M): HA 3.718 3.718 3.953 -0.235 RESID 71 (M): C 178.190 178.190 177.825 0.365 RESID 71 (M): CA 59.335 59.335 58.522 0.813 RESID 71 (M): CB 33.894 33.894 31.988 1.906 RESID 71 (M): H 7.924 7.924 7.984 -0.060 RESID 72 (M): N 116.973 116.973 118.253 -1.280 RESID 72 (M): HA 3.968 3.968 3.905 0.063 RESID 72 (M): C 178.211 178.211 178.283 -0.072 RESID 72 (M): CA 56.059 56.059 59.045 -2.986 RESID 72 (M): CB 31.639 31.639 32.392 -0.753 RESID 72 (M): H 8.276 8.276 7.777 0.499 RESID 73 (A): N 122.499 122.499 120.494 2.005 RESID 73 (A): HA 3.950 3.950 3.919 0.031 RESID 73 (A): C 180.231 180.231 179.382 0.849 RESID 73 (A): CA 54.953 54.953 54.833 0.120 RESID 73 (A): CB 18.032 18.032 17.907 0.125 RESID 73 (A): H 8.240 8.240 7.972 0.268 RESID 74 (R): N 116.098 116.098 117.575 -1.477 RESID 74 (R): HA 3.992 3.992 4.038 -0.046 RESID 74 (R): C 178.567 178.567 179.032 -0.465 RESID 74 (R): CA 58.825 58.825 59.100 -0.275 RESID 74 (R): CB 30.075 30.075 30.282 -0.207 RESID 74 (R): H 7.420 7.420 7.868 -0.448 RESID 75 (K): N 119.046 119.046 119.213 -0.167 RESID 75 (K): HA 4.043 4.043 4.238 -0.195 RESID 75 (K): C 179.045 179.045 178.623 0.422 RESID 75 (K): CA 57.889 57.889 57.748 0.140 RESID 75 (K): CB 31.766 31.766 32.067 -0.301 RESID 75 (K): H 7.862 7.862 7.738 0.124 RESID 76 (M): N 116.772 116.772 119.081 -2.309 RESID 76 (M): H 8.099 8.099 7.735 0.364 RESID 78 (D): HA 4.634 4.634 4.538 0.096 RESID 78 (D): C 176.395 176.395 176.653 -0.258 RESID 78 (D): CA 54.644 54.644 54.451 0.193 RESID 78 (D): CB 41.474 41.474 41.063 0.411 RESID 79 (T): N 113.904 113.904 119.692 -5.788 RESID 79 (T): HA 4.215 4.215 4.146 0.069 RESID 79 (T): C 174.204 174.204 174.150 0.054 RESID 79 (T): CA 62.264 62.264 63.932 -1.669 RESID 79 (T): CB 69.884 69.884 69.162 0.722 RESID 79 (T): H 8.039 8.039 8.267 -0.228 RESID 80 (D): N 123.572 123.572 122.610 0.962 RESID 80 (D): HA 4.720 4.720 4.872 -0.152 RESID 80 (D): C 176.221 176.221 175.610 0.611 RESID 80 (D): CA 54.315 54.315 53.782 0.533 RESID 80 (D): CB 41.427 41.427 40.467 0.960 RESID 80 (D): H 8.441 8.441 7.822 0.619 RESID 81 (S): N 117.879 117.879 118.696 -0.817 RESID 81 (S): HA 3.925 3.925 4.731 -0.806 RESID 81 (S): C 175.264 175.264 175.514 -0.250 RESID 81 (S): CA 58.860 58.860 58.551 0.309 RESID 81 (S): CB 63.790 63.790 63.965 -0.175 RESID 81 (S): H 8.503 8.503 8.656 -0.153 RESID 82 (E): N 123.206 123.206 122.666 0.540 RESID 82 (E): HA 4.058 4.058 3.945 0.113 RESID 82 (E): C 178.378 178.378 178.177 0.201 RESID 82 (E): CA 59.586 59.586 60.355 -0.769 RESID 82 (E): CB 29.603 29.603 29.704 -0.101 RESID 82 (E): H 8.563 8.563 8.638 -0.075 RESID 83 (E): N 119.262 119.262 118.998 0.264 RESID 83 (E): HA 3.957 3.957 3.900 0.057 RESID 83 (E): C 178.606 178.606 178.799 -0.193 RESID 83 (E): CA 59.669 59.669 60.119 -0.450 RESID 83 (E): CB 29.355 29.355 29.238 0.117 RESID 83 (E): H 7.728 7.728 8.621 -0.893 RESID 84 (E): N 118.432 118.432 119.103 -0.671 RESID 84 (E): HA 4.107 4.107 4.030 0.077 RESID 84 (E): C 179.436 179.436 179.226 0.210 RESID 84 (E): CA 59.503 59.503 59.899 -0.396 RESID 84 (E): CB 29.107 29.107 29.217 -0.110 RESID 84 (E): H 8.346 8.346 8.381 -0.035 RESID 85 (I): N 120.925 120.925 120.005 0.920 RESID 85 (I): HA 3.748 3.748 3.752 -0.004 RESID 85 (I): C 177.661 177.661 177.996 -0.335 RESID 85 (I): CA 65.490 65.490 65.484 0.006 RESID 85 (I): CB 37.431 37.431 37.862 -0.431 RESID 85 (I): H 7.821 7.821 8.281 -0.460 RESID 86 (R): N 121.916 121.916 118.986 2.930 RESID 86 (R): HA 4.136 4.136 4.073 0.063 RESID 86 (R): C 179.208 179.208 178.492 0.716 RESID 86 (R): CA 60.371 60.371 59.445 0.926 RESID 86 (R): CB 30.098 30.098 29.462 0.636 RESID 86 (R): H 8.432 8.432 8.329 0.103 RESID 87 (E): N 118.261 118.261 119.750 -1.489 RESID 87 (E): HA 4.112 4.112 3.925 0.187 RESID 87 (E): C 178.516 178.516 178.351 0.165 RESID 87 (E): CA 59.025 59.025 59.286 -0.261 RESID 87 (E): CB 29.170 29.170 29.267 -0.097 RESID 87 (E): H 8.225 8.225 8.220 0.005 RESID 88 (A): N 121.009 121.009 122.515 -1.506 RESID 88 (A): HA 3.827 3.827 3.537 0.290 RESID 88 (A): C 177.947 177.947 178.473 -0.526 RESID 88 (A): CA 54.861 54.861 55.121 -0.260 RESID 88 (A): CB 17.955 17.955 18.352 -0.397 RESID 88 (A): H 7.789 7.789 7.938 -0.149 RESID 89 (F): N 117.164 117.164 118.649 -1.485 RESID 89 (F): C 176.134 176.134 177.368 -1.234 RESID 89 (F): CA 62.650 62.650 60.545 2.105 RESID 89 (F): CB 38.893 38.893 38.948 -0.055 RESID 89 (F): H 8.337 8.337 7.662 0.675 RESID 90 (R): N 114.900 114.900 117.739 -2.839 RESID 90 (R): HA 3.914 3.914 3.894 0.020 RESID 90 (R): C 178.296 178.296 177.575 0.721 RESID 90 (R): CA 59.079 59.079 57.982 1.097 RESID 90 (R): CB 30.093 30.093 30.180 -0.087 RESID 90 (R): H 7.681 7.681 7.846 -0.165 RESID 91 (V): N 116.927 116.927 115.607 1.320 RESID 91 (V): HA 3.607 3.607 3.866 -0.259 RESID 91 (V): C 177.964 177.964 177.120 0.844 RESID 91 (V): CA 64.960 64.960 63.858 1.102 RESID 91 (V): CB 31.619 31.619 31.044 0.575 RESID 91 (V): H 7.405 7.405 7.555 -0.150 RESID 92 (F): N 119.026 119.026 117.132 1.894 RESID 92 (F): HA 4.362 4.362 4.317 0.045 RESID 92 (F): C 177.639 177.639 176.194 1.445 RESID 92 (F): CA 57.721 57.721 59.132 -1.411 RESID 92 (F): CB 38.427 38.427 38.898 -0.471 RESID 92 (F): H 7.886 7.886 7.502 0.384 RESID 93 (D): N 118.238 118.238 118.857 -0.619 RESID 93 (D): HA 4.462 4.462 4.989 -0.527 RESID 93 (D): C 176.979 176.979 177.095 -0.116 RESID 93 (D): CA 52.148 52.148 52.300 -0.152 RESID 93 (D): CB 38.149 38.149 39.324 -1.175 RESID 93 (D): H 8.009 8.009 7.488 0.521 RESID 94 (K): N 125.792 125.792 124.389 1.403 RESID 94 (K): C 178.213 178.213 177.357 0.856 RESID 94 (K): CA 59.318 59.318 58.807 0.511 RESID 94 (K): CB 31.028 31.028 32.556 -1.528 RESID 94 (K): H 7.428 7.428 8.065 -0.637 RESID 95 (D): N 113.833 113.833 116.017 -2.184 RESID 95 (D): C 177.718 177.718 176.989 0.729 RESID 95 (D): CA 52.945 52.945 54.392 -1.447 RESID 95 (D): CB 39.743 39.743 40.975 -1.232 RESID 95 (D): H 8.159 8.159 8.202 -0.043 RESID 96 (G): N 109.414 109.414 108.695 0.719 RESID 96 (G): C 175.093 175.093 174.832 0.261 RESID 96 (G): CA 47.254 47.254 46.235 1.019 RESID 96 (G): H 7.848 7.848 7.883 -0.035 RESID 97 (N): N 119.590 119.590 117.466 2.124 RESID 97 (N): HA 4.612 4.612 4.524 0.088 RESID 97 (N): C 175.937 175.937 176.458 -0.521 RESID 97 (N): CA 52.888 52.888 53.280 -0.392 RESID 97 (N): CB 38.320 38.320 38.802 -0.482 RESID 97 (N): H 8.338 8.338 8.190 0.148 RESID 98 (G): N 112.940 112.940 108.136 4.804 RESID 98 (G): C 172.429 172.429 172.586 -0.157 RESID 98 (G): CA 45.092 45.092 44.998 0.094 RESID 98 (G): H 10.695 10.695 8.751 1.944 RESID 99 (Y): N 115.544 115.544 117.998 -2.454 RESID 99 (Y): HA 5.087 5.087 5.258 -0.171 RESID 99 (Y): C 174.859 174.859 174.797 0.062 RESID 99 (Y): CA 56.018 56.018 56.995 -0.977 RESID 99 (Y): CB 43.353 43.353 41.852 1.502 RESID 99 (Y): H 7.597 7.597 7.933 -0.336 RESID 100 (I): N 127.078 127.078 123.794 3.284 RESID 100 (I): HA 4.789 4.789 4.774 0.015 RESID 100 (I): C 175.387 175.387 175.994 -0.607 RESID 100 (I): CA 61.006 61.006 60.807 0.199 RESID 100 (I): CB 38.790 38.790 40.378 -1.588 RESID 100 (I): H 10.267 10.267 8.994 1.273 RESID 101 (S): N 124.102 124.102 121.353 2.749 RESID 101 (S): HA 4.417 4.417 5.201 -0.784 RESID 101 (S): C 175.360 175.360 175.157 0.203 RESID 101 (S): CA 56.036 56.036 55.543 0.493 RESID 101 (S): CB 66.896 66.896 65.239 1.657 RESID 101 (S): H 8.985 8.985 9.052 -0.067 RESID 102 (A): N 122.780 122.780 124.155 -1.375 RESID 102 (A): HA 3.744 3.744 3.970 -0.226 RESID 102 (A): C 179.175 179.175 178.320 0.855 RESID 102 (A): CA 56.290 56.290 54.841 1.449 RESID 102 (A): CB 18.027 18.027 18.355 -0.328 RESID 102 (A): H 9.269 9.269 9.163 0.106 RESID 103 (A): N 118.513 118.513 121.377 -2.864 RESID 103 (A): HA 4.011 4.011 3.711 0.300 RESID 103 (A): C 181.521 181.521 178.554 2.967 RESID 103 (A): CA 55.354 55.354 55.074 0.280 RESID 103 (A): CB 18.291 18.291 18.201 0.090 RESID 103 (A): H 8.321 8.321 8.168 0.153 RESID 104 (E): N 119.550 119.550 119.191 0.359 RESID 104 (E): HA 4.006 4.006 4.022 -0.016 RESID 104 (E): C 179.750 179.750 178.653 1.097 RESID 104 (E): CA 59.169 59.169 58.511 0.658 RESID 104 (E): CB 29.215 29.215 28.518 0.697 RESID 104 (E): H 7.867 7.867 8.129 -0.262 RESID 105 (L): N 122.688 122.688 121.800 0.888 RESID 105 (L): HA 3.918 3.918 3.805 0.113 RESID 105 (L): C 178.233 178.233 178.831 -0.598 RESID 105 (L): CA 57.734 57.734 57.992 -0.258 RESID 105 (L): CB 42.020 42.020 41.517 0.503 RESID 105 (L): H 8.746 8.746 7.933 0.813 RESID 106 (R): N 118.835 118.835 117.893 0.942 RESID 106 (R): HA 3.650 3.650 3.821 -0.171 RESID 106 (R): C 178.742 178.742 179.225 -0.483 RESID 106 (R): CA 59.963 59.963 59.439 0.524 RESID 106 (R): CB 30.046 30.046 29.768 0.278 RESID 106 (R): H 8.684 8.684 7.768 0.916 RESID 107 (H): N 119.258 119.258 118.515 0.743 RESID 107 (H): HA 4.267 4.267 4.303 -0.036 RESID 107 (H): C 177.244 177.244 178.097 -0.853 RESID 107 (H): CA 60.152 60.152 58.664 1.488 RESID 107 (H): CB 30.575 30.575 29.838 0.737 RESID 107 (H): H 7.691 7.691 8.115 -0.424 RESID 108 (V): N 118.996 118.996 121.648 -2.652 RESID 108 (V): HA 3.438 3.438 3.885 -0.447 RESID 108 (V): C 177.998 177.998 177.971 0.027 RESID 108 (V): CA 66.431 66.431 66.183 0.247 RESID 108 (V): CB 31.424 31.424 31.668 -0.244 RESID 108 (V): H 7.599 7.599 8.263 -0.664 RESID 109 (M): N 114.880 114.880 117.444 -2.564 RESID 109 (M): C 179.119 179.119 177.551 1.568 RESID 109 (M): CA 56.979 56.979 58.761 -1.782 RESID 109 (M): CB 29.253 29.253 32.673 -3.420 RESID 109 (M): H 7.911 7.911 8.245 -0.334 RESID 110 (T): N 116.943 116.943 116.388 0.555 RESID 110 (T): HA 4.229 4.229 4.196 0.033 RESID 110 (T): C 178.506 178.506 176.459 2.047 RESID 110 (T): CA 66.573 66.573 66.828 -0.255 RESID 110 (T): CB 68.575 68.575 68.697 -0.122 RESID 110 (T): H 8.353 8.353 8.228 0.125 RESID 111 (N): N 123.829 123.829 120.059 3.770 RESID 111 (N): HA 4.362 4.362 4.400 -0.038 RESID 111 (N): C 177.197 177.197 176.773 0.424 RESID 111 (N): CA 55.959 55.959 55.887 0.072 RESID 111 (N): CB 37.223 37.223 38.440 -1.217 RESID 111 (N): H 8.053 8.053 8.323 -0.270 RESID 112 (L): N 119.036 119.036 116.198 2.838 RESID 112 (L): HA 4.170 4.170 4.236 -0.066 RESID 112 (L): C 176.377 176.377 176.934 -0.557 RESID 112 (L): CA 55.505 55.505 56.170 -0.665 RESID 112 (L): CB 42.360 42.360 42.947 -0.587 RESID 112 (L): H 7.794 7.794 7.471 0.323 RESID 113 (G): N 106.045 106.045 104.623 1.422 RESID 113 (G): C 174.248 174.248 174.039 0.209 RESID 113 (G): CA 45.307 45.307 44.595 0.712 RESID 113 (G): H 7.741 7.741 7.545 0.196 RESID 114 (E): N 120.556 120.556 121.354 -0.798 RESID 114 (E): HA 4.310 4.310 4.416 -0.106 RESID 114 (E): C 174.993 174.993 176.359 -1.366 RESID 114 (E): CA 54.637 54.637 54.624 0.013 RESID 114 (E): CB 31.217 31.217 29.676 1.541 RESID 114 (E): H 7.980 7.980 8.163 -0.183 RESID 115 (K): N 124.986 124.986 128.098 -3.112 RESID 115 (K): HA 4.334 4.334 4.167 0.167 RESID 115 (K): C 175.285 175.285 175.397 -0.112 RESID 115 (K): CA 55.581 55.581 57.073 -1.492 RESID 115 (K): CB 31.973 31.973 32.999 -1.026 RESID 115 (K): H 8.613 8.613 8.138 0.475 RESID 116 (L): N 125.243 125.243 118.682 6.561 RESID 116 (L): HA 4.688 4.688 5.078 -0.390 RESID 116 (L): C 178.365 178.365 175.993 2.372 RESID 116 (L): CA 54.348 54.348 53.193 1.155 RESID 116 (L): CB 44.289 44.289 44.492 -0.203 RESID 116 (L): H 8.066 8.066 7.985 0.081 RESID 117 (T): N 114.324 114.324 113.951 0.373 RESID 117 (T): HA 4.713 4.713 4.597 0.116 RESID 117 (T): C 175.539 175.539 174.468 1.071 RESID 117 (T): CA 60.756 60.756 59.302 1.454 RESID 117 (T): CB 71.144 71.144 70.556 0.588 RESID 117 (T): H 9.228 9.228 8.560 0.668 RESID 118 (D): N 121.016 121.016 122.128 -1.112 RESID 118 (D): HA 4.155 4.155 4.327 -0.172 RESID 118 (D): H 8.919 8.919 8.764 0.155 RESID 119 (E): N 121.016 121.016 118.747 2.269 RESID 119 (E): C 179.204 179.204 178.524 0.680 RESID 119 (E): CA 58.070 58.070 58.965 -0.895 RESID 119 (E): CB 29.044 29.044 29.337 -0.293 RESID 119 (E): H 8.919 8.919 8.092 0.827 RESID 120 (E): N 120.566 120.566 120.994 -0.428 RESID 120 (E): HA 4.001 4.001 3.874 0.127 RESID 120 (E): C 180.329 180.329 178.768 1.561 RESID 120 (E): CA 59.091 59.091 59.610 -0.519 RESID 120 (E): CB 30.638 30.638 29.392 1.246 RESID 120 (E): H 7.732 7.732 7.528 0.204 RESID 121 (V): N 121.875 121.875 119.075 2.800 RESID 121 (V): HA 3.465 3.465 3.493 -0.028 RESID 121 (V): C 177.477 177.477 177.872 -0.395 RESID 121 (V): CA 67.171 67.171 66.473 0.698 RESID 121 (V): CB 31.434 31.434 31.568 -0.134 RESID 121 (V): H 8.104 8.104 7.410 0.694 RESID 122 (D): N 120.566 120.566 119.899 0.667 RESID 122 (D): HA 4.335 4.335 4.216 0.119 RESID 122 (D): C 179.298 179.298 178.206 1.092 RESID 122 (D): CA 57.839 57.839 57.820 0.019 RESID 122 (D): CB 40.312 40.312 40.796 -0.484 RESID 122 (D): H 8.089 8.089 8.180 -0.091 RESID 123 (E): N 119.821 119.821 119.408 0.413 RESID 123 (E): HA 4.049 4.049 4.056 -0.007 RESID 123 (E): C 178.749 178.749 178.927 -0.178 RESID 123 (E): CA 59.318 59.318 58.833 0.485 RESID 123 (E): CB 29.386 29.386 29.548 -0.162 RESID 123 (E): H 8.105 8.105 8.127 -0.022 RESID 124 (M): N 119.288 119.288 119.987 -0.699 RESID 124 (M): C 180.865 180.865 178.533 2.332 RESID 124 (M): CA 60.684 60.684 59.650 1.034 RESID 124 (M): CB 33.141 33.141 32.526 0.615 RESID 124 (M): H 7.726 7.726 8.070 -0.344 RESID 125 (I): HA 3.729 3.729 3.937 -0.208 RESID 125 (I): C 177.341 177.341 178.449 -1.108 RESID 125 (I): CA 63.801 63.801 64.205 -0.404 RESID 125 (I): CB 35.565 35.565 36.722 -1.157 RESID 126 (R): N 118.555 118.555 119.788 -1.233 RESID 126 (R): C 179.164 179.164 177.916 1.248 RESID 126 (R): CA 59.924 59.924 59.372 0.552 RESID 126 (R): CB 29.865 29.865 30.196 -0.331 RESID 126 (R): H 8.380 8.380 8.200 0.180 RESID 127 (E): HA 3.925 3.925 4.337 -0.412 RESID 127 (E): CA 59.057 59.057 57.887 1.170 RESID 127 (E): CB 30.828 30.828 30.399 0.429 RESID 128 (A): N 116.764 116.764 120.434 -3.670 RESID 128 (A): HA 4.417 4.417 4.058 0.359 RESID 128 (A): C 177.885 177.885 177.107 0.778 RESID 128 (A): CA 51.955 51.955 53.244 -1.289 RESID 128 (A): CB 22.567 22.567 19.381 3.186 RESID 128 (A): H 7.152 7.152 8.177 -1.025 RESID 129 (D): N 117.762 117.762 117.989 -0.227 RESID 129 (D): HA 4.477 4.477 5.144 -0.667 RESID 129 (D): C 175.935 175.935 177.214 -1.279 RESID 129 (D): CA 54.515 54.515 52.380 2.135 RESID 129 (D): CB 40.745 40.745 41.439 -0.694 RESID 129 (D): H 8.007 8.007 7.809 0.198 RESID 130 (I): N 128.249 128.249 121.990 6.259 RESID 130 (I): HA 3.864 3.864 4.037 -0.173 RESID 130 (I): C 177.764 177.764 176.943 0.821 RESID 130 (I): CA 63.548 63.548 63.518 0.030 RESID 130 (I): CB 38.648 38.648 38.275 0.373 RESID 130 (I): H 8.412 8.412 8.042 0.370 RESID 131 (D): N 116.430 116.430 118.753 -2.323 RESID 131 (D): HA 4.534 4.534 4.699 -0.165 RESID 131 (D): C 178.313 178.313 176.414 1.899 RESID 131 (D): CA 53.884 53.884 54.353 -0.469 RESID 131 (D): CB 39.962 39.962 41.046 -1.084 RESID 131 (D): H 8.254 8.254 7.986 0.268 RESID 132 (G): N 108.460 108.460 108.668 -0.208 RESID 132 (G): C 175.211 175.211 174.906 0.305 RESID 132 (G): CA 47.603 47.603 46.162 1.441 RESID 132 (G): H 7.547 7.547 7.866 -0.319 RESID 133 (D): N 120.909 120.909 119.541 1.368 RESID 133 (D): HA 4.463 4.463 4.547 -0.084 RESID 133 (D): C 177.691 177.691 177.578 0.113 RESID 133 (D): CA 53.814 53.814 52.494 1.320 RESID 133 (D): CB 40.298 40.298 39.852 0.446 RESID 133 (D): H 8.339 8.339 8.322 0.017 RESID 134 (G): N 112.704 112.704 107.633 5.071 RESID 134 (G): C 172.722 172.722 173.546 -0.824 RESID 134 (G): CA 46.037 46.037 45.768 0.269 RESID 134 (G): H 10.396 10.396 8.060 2.336 RESID 135 (Q): N 114.799 114.799 118.283 -3.484 RESID 135 (Q): HA 4.864 4.864 5.315 -0.451 RESID 135 (Q): C 174.760 174.760 175.333 -0.573 RESID 135 (Q): CA 53.321 53.321 54.659 -1.338 RESID 135 (Q): CB 32.065 32.065 32.990 -0.926 RESID 135 (Q): H 7.975 7.975 8.478 -0.503 RESID 136 (V): N 125.364 125.364 126.771 -1.407 RESID 136 (V): HA 5.208 5.208 4.650 0.558 RESID 136 (V): C 175.831 175.831 175.572 0.259 RESID 136 (V): CA 61.817 61.817 61.510 0.307 RESID 136 (V): CB 33.674 33.674 32.714 0.960 RESID 136 (V): H 9.169 9.169 9.214 -0.045 RESID 137 (N): N 129.155 129.155 126.125 3.030 RESID 137 (N): C 174.737 174.737 175.690 -0.953 RESID 137 (N): CA 51.351 51.351 51.869 -0.518 RESID 137 (N): CB 38.323 38.323 41.459 -3.136 RESID 137 (N): H 9.652 9.652 8.917 0.735 RESID 138 (Y): N 118.504 118.504 122.700 -4.196 RESID 138 (Y): HA 3.279 3.279 3.537 -0.258 RESID 138 (Y): C 176.174 176.174 177.249 -1.075 RESID 138 (Y): CA 62.574 62.574 62.124 0.450 RESID 138 (Y): CB 37.730 37.730 38.307 -0.577 RESID 138 (Y): H 8.460 8.460 8.771 -0.311 RESID 139 (E): N 118.644 118.644 117.250 1.394 RESID 139 (E): HA 3.548 3.548 3.828 -0.280 RESID 139 (E): C 180.265 180.265 178.788 1.477 RESID 139 (E): CA 60.486 60.486 60.221 0.265 RESID 139 (E): CB 28.991 28.991 29.262 -0.271 RESID 139 (E): H 8.136 8.136 8.005 0.131 RESID 140 (E): N 120.030 120.030 117.409 2.621 RESID 140 (E): HA 3.888 3.888 4.024 -0.136 RESID 140 (E): C 179.627 179.627 177.980 1.647 RESID 140 (E): CA 58.677 58.677 58.101 0.576 RESID 140 (E): CB 29.727 29.727 29.259 0.468 RESID 140 (E): H 8.798 8.798 8.123 0.675 RESID 141 (F): N 123.154 123.154 122.216 0.938 RESID 141 (F): HA 3.697 3.697 3.782 -0.085 RESID 141 (F): C 176.952 176.952 176.899 0.053 RESID 141 (F): CA 62.052 62.052 61.283 0.769 RESID 141 (F): CB 40.131 40.131 39.030 1.101 RESID 141 (F): H 8.633 8.633 7.960 0.673 RESID 142 (V): N 120.046 120.046 113.504 6.542 RESID 142 (V): HA 2.956 2.956 3.541 -0.585 RESID 142 (V): C 179.627 179.627 177.629 1.998 RESID 142 (V): CA 67.243 67.243 65.652 1.591 RESID 142 (V): CB 31.140 31.140 31.481 -0.341 RESID 142 (V): H 8.894 8.894 7.660 1.234 RESID 143 (Q): N 118.996 118.996 119.851 -0.855 RESID 143 (Q): HA 3.776 3.776 4.041 -0.265 RESID 143 (Q): C 178.443 178.443 177.951 0.492 RESID 143 (Q): CA 59.129 59.129 57.726 1.403 RESID 143 (Q): CB 27.743 27.743 28.769 -1.026 RESID 143 (Q): H 7.627 7.627 7.429 0.198 RESID 144 (M): N 116.361 116.361 119.038 -2.677 RESID 144 (M): HA 4.169 4.169 4.124 0.045 RESID 144 (M): C 178.418 178.418 176.265 2.153 RESID 144 (M): CA 56.137 56.137 57.813 -1.676 RESID 144 (M): CB 31.095 31.095 32.191 -1.096 RESID 144 (M): H 7.179 7.179 7.797 -0.618 RESID 145 (M): N 115.373 115.373 111.046 4.327 RESID 145 (M): HA 4.334 4.334 4.626 -0.292 RESID 145 (M): C 177.217 177.217 176.580 0.637 RESID 145 (M): CA 55.296 55.296 55.825 -0.529 RESID 145 (M): CB 34.458 34.458 33.612 0.846 RESID 145 (M): H 7.776 7.776 7.241 0.535 RESID 146 (T): N 107.988 107.988 113.503 -5.515 RESID 146 (T): HA 4.239 4.239 4.335 -0.096 RESID 146 (T): C 175.378 175.378 174.845 0.533 RESID 146 (T): CA 61.625 61.625 61.446 0.179 RESID 146 (T): CB 70.817 70.817 67.165 3.652 RESID 146 (T): H 7.736 7.736 7.619 0.117 RESID 147 (G): N 110.157 110.157 111.050 -0.893 RESID 147 (G): C 174.046 174.046 173.905 0.141 RESID 147 (G): CA 45.544 45.544 44.815 0.729 RESID 147 (G): H 7.793 7.793 7.631 0.162 RESID 150 (T): HA 4.239 4.239 4.385 -0.146 RESID 150 (T): C 174.397 174.397 174.726 -0.329 RESID 150 (T): CA 61.260 61.260 61.003 0.257 RESID 150 (T): CB 70.358 70.358 69.764 0.594 RESID 151 (A): N 126.304 126.304 124.615 1.689 RESID 151 (A): HA 4.288 4.288 4.285 0.003 RESID 151 (A): C 177.678 177.678 177.757 -0.079 RESID 151 (A): CA 52.148 52.148 52.218 -0.070 RESID 151 (A): CB 19.419 19.419 19.449 -0.030 RESID 151 (A): H 8.618 8.618 7.750 0.868 RESID 152 (A): N 123.861 123.861 121.425 2.436 RESID 152 (A): HA 4.118 4.118 4.391 -0.273 RESID 152 (A): C 178.823 178.823 178.371 0.452 RESID 152 (A): CA 53.494 53.494 51.475 2.018 RESID 152 (A): CB 18.757 18.757 18.227 0.530 RESID 152 (A): H 8.354 8.354 8.720 -0.366 RESID 153 (G): N 109.984 109.984 107.516 2.468 RESID 153 (G): C 174.389 174.389 175.645 -1.256 RESID 153 (G): CA 45.131 45.131 47.185 -2.054 RESID 153 (G): H 9.028 9.028 8.382 0.646 RESID 154 (S): N 113.934 113.934 118.137 -4.203 RESID 154 (S): HA 4.255 4.255 4.029 0.226 RESID 154 (S): C 177.929 177.929 176.622 1.307 RESID 154 (S): CA 59.379 59.379 61.435 -2.056 RESID 154 (S): CB 64.090 64.090 62.214 1.877 RESID 154 (S): H 7.962 7.962 8.081 -0.119 RESID 155 (G): N 115.337 115.337 109.872 5.465 RESID 155 (G): C 175.891 175.891 175.594 0.297 RESID 155 (G): CA 47.646 47.646 46.716 0.930 RESID 155 (G): H 9.451 9.451 7.800 1.651 RESID 156 (W): N 119.600 119.600 121.873 -2.273 RESID 156 (W): HA 4.271 4.271 4.296 -0.025 RESID 156 (W): C 178.947 178.947 178.910 0.037 RESID 156 (W): CA 60.164 60.164 60.420 -0.256 RESID 156 (W): CB 29.603 29.603 29.074 0.529 RESID 156 (W): H 8.542 8.542 7.377 1.165 RESID 157 (R): N 118.583 118.583 118.899 -0.316 RESID 157 (R): HA 3.982 3.982 3.976 0.006 RESID 157 (R): C 177.894 177.894 178.515 -0.621 RESID 157 (R): CA 59.338 59.338 58.796 0.542 RESID 157 (R): CB 30.057 30.057 29.560 0.497 RESID 157 (R): H 7.747 7.747 8.588 -0.841 RESID 158 (K): N 117.033 117.033 120.308 -3.275 RESID 158 (K): HA 3.943 3.943 3.987 -0.044 RESID 158 (K): C 176.973 176.973 178.992 -2.019 RESID 158 (K): CA 60.374 60.374 60.355 0.019 RESID 158 (K): CB 32.291 32.291 32.317 -0.026 RESID 158 (K): H 7.529 7.529 8.012 -0.483 RESID 159 (I): N 116.553 116.553 120.115 -3.562 RESID 159 (I): HA 3.544 3.544 3.756 -0.212 RESID 159 (I): C 176.894 176.894 177.069 -0.175 RESID 159 (I): CA 65.516 65.516 65.091 0.425 RESID 159 (I): CB 37.804 37.804 38.030 -0.226 RESID 159 (I): H 7.348 7.348 8.156 -0.808 RESID 160 (K): N 119.278 119.278 120.436 -1.158 RESID 160 (K): HA 4.039 4.039 4.281 -0.242 RESID 160 (K): C 178.566 178.566 179.233 -0.667 RESID 160 (K): CA 60.374 60.374 59.976 0.398 RESID 160 (K): CB 32.818 32.818 32.548 0.270 RESID 160 (K): H 8.225 8.225 8.127 0.098 RESID 161 (L): N 117.056 117.056 120.012 -2.956 RESID 161 (L): HA 4.060 4.060 4.051 0.009 RESID 161 (L): C 178.977 178.977 178.625 0.352 RESID 161 (L): CA 58.024 58.024 58.901 -0.877 RESID 161 (L): CB 41.982 41.982 42.009 -0.027 RESID 161 (L): H 8.057 8.057 8.324 -0.267 RESID 162 (A): N 121.814 121.814 121.704 0.110 RESID 162 (A): HA 4.092 4.092 4.153 -0.061 RESID 162 (A): C 178.374 178.374 179.771 -1.397 RESID 162 (A): CA 55.790 55.790 55.477 0.313 RESID 162 (A): CB 18.325 18.325 18.625 -0.300 RESID 162 (A): H 8.170 8.170 8.315 -0.145 RESID 163 (V): N 115.449 115.449 115.683 -0.234 RESID 163 (V): HA 3.618 3.618 3.903 -0.285 RESID 163 (V): C 178.362 178.362 177.523 0.839 RESID 163 (V): CA 66.272 66.272 64.785 1.486 RESID 163 (V): CB 32.037 32.037 30.721 1.316 RESID 163 (V): H 8.499 8.499 8.174 0.325 RESID 164 (R): N 115.775 115.775 121.088 -5.313 RESID 164 (R): HA 4.197 4.197 4.135 0.062 RESID 164 (R): C 178.938 178.938 177.959 0.979 RESID 164 (R): CA 57.683 57.683 59.124 -1.441 RESID 164 (R): CB 29.834 29.834 30.528 -0.694 RESID 164 (R): H 8.165 8.165 8.167 -0.002 RESID 165 (G): N 105.570 105.570 105.521 0.049 RESID 165 (G): C 173.134 173.134 175.173 -2.039 RESID 165 (G): CA 46.742 46.742 45.407 1.335 RESID 165 (G): H 8.455 8.455 8.298 0.157 RESID 166 (A): N 120.648 120.648 122.592 -1.944 RESID 166 (A): HA 4.342 4.342 4.100 0.242 RESID 166 (A): C 176.155 176.155 176.982 -0.827 RESID 166 (A): CA 51.773 51.773 53.882 -2.109 RESID 166 (A): CB 19.478 19.478 19.039 0.439 RESID 166 (A): H 7.826 7.826 7.746 0.080 RESID 167 (Q): N 117.315 117.315 117.977 -0.662 RESID 167 (Q): HA 4.277 4.277 4.390 -0.113 RESID 167 (Q): C 175.571 175.571 174.755 0.816 RESID 167 (Q): CA 55.927 55.927 54.715 1.212 RESID 167 (Q): CB 30.185 30.185 29.825 0.360 RESID 167 (Q): H 7.498 7.498 7.650 -0.152 RESID 168 (A): N 126.706 126.706 130.627 -3.921 RESID 168 (A): HA 4.279 4.279 4.168 0.111 RESID 168 (A): C 177.227 177.227 176.494 0.733 RESID 168 (A): CA 52.066 52.066 53.364 -1.298 RESID 168 (A): CB 19.706 19.706 19.351 0.355 RESID 168 (A): H 8.534 8.534 8.569 -0.035 N HA C CA CB H RESID 10 (A): -1.764 0.045 1.556 0.305 0.094 -0.429 RESID 11 (E): 0.472 0.211 0.529 0.751 0.321 -0.008 RESID 12 (F): 0.399 0.659 0.767 -1.351 -0.109 1.025 RESID 13 (K): 4.554 -0.100 -0.035 0.404 0.066 0.668 RESID 14 (E): 1.432 0.079 0.732 0.475 0.133 -0.408 RESID 15 (A): -0.127 0.192 -0.860 0.404 0.124 0.237 RESID 16 (F): 1.914 0.269 -0.120 1.097 0.571 0.622 RESID 17 (S): -2.409 -0.301 -1.860 0.513 0.479 -0.163 RESID 18 (L): -1.205 -0.056 -0.407 -0.369 -0.352 0.039 RESID 19 (F): 5.356 ----- 0.932 3.101 1.795 0.621 RESID 22 (D): ----- 0.072 ----- -1.618 -0.563 ----- RESID 23 (G): -2.164 ----- 0.308 1.305 ----- -0.529 RESID 24 (D): 0.658 0.009 -0.491 0.070 -0.797 0.194 RESID 25 (G): 4.574 ----- 0.257 0.661 ----- 2.038 RESID 26 (T): -0.419 0.637 0.172 -2.244 1.057 -0.120 RESID 27 (I): 5.107 0.147 1.814 0.289 -2.702 0.969 RESID 28 (T): -2.368 -0.059 0.635 -0.172 1.651 0.000 RESID 29 (T): -2.971 0.186 0.897 0.327 -0.906 0.314 RESID 30 (K): 0.117 0.122 0.878 -0.721 0.486 -0.339 RESID 31 (E): 2.382 0.017 0.350 -0.094 0.364 -0.019 RESID 32 (L): 3.367 0.393 -0.027 0.096 2.447 1.133 RESID 33 (G): -2.643 ----- -0.871 0.608 ----- 0.391 RESID 34 (T): -1.487 -0.054 0.344 0.251 0.078 -0.003 RESID 35 (V): -0.409 -0.365 0.840 0.185 -0.574 -0.535 RESID 36 (M): 1.994 ----- 1.168 1.924 -0.162 0.007 RESID 37 (R): ----- ----- ----- 0.701 0.030 ----- RESID 38 (S): ----- -0.268 -1.620 1.357 -0.096 ----- RESID 39 (L): -1.359 0.078 -0.568 -0.320 0.916 0.087 RESID 40 (G): -1.027 ----- 0.037 1.254 ----- -0.034 RESID 41 (Q): -1.610 ----- -0.193 ----- -0.230 0.304 RESID 43 (P): ----- 0.304 1.462 -0.640 -0.425 ----- RESID 44 (T): 0.451 0.078 -0.632 1.322 -0.146 0.795 RESID 45 (E): -0.548 0.040 0.827 0.297 -0.184 -0.161 RESID 46 (A): -1.815 -0.184 0.268 -0.176 0.245 -0.103 RESID 47 (E): -2.396 -0.021 1.138 -0.262 0.830 -0.310 RESID 48 (L): 1.029 0.151 -0.462 -0.269 1.394 0.704 RESID 49 (Q): 0.756 -0.066 0.431 -0.035 0.242 -0.300 RESID 50 (D): -1.457 0.007 0.075 0.556 -0.519 -0.056 RESID 51 (M): 0.353 -0.041 0.074 0.742 1.138 -0.100 RESID 52 (I): -0.564 -0.165 -1.024 0.558 0.613 -0.628 RESID 53 (N): -0.010 -0.095 -0.409 0.158 -0.452 0.327 RESID 54 (E): -1.684 -0.258 0.484 0.729 -0.270 -0.499 RESID 55 (V): -2.889 0.202 1.070 0.095 1.028 -0.349 RESID 56 (D): 0.116 -0.472 -0.076 0.232 -0.340 0.131 RESID 57 (A): -25.149 0.089 0.698 0.237 -0.035 -0.445 RESID 58 (D): -1.986 -0.075 0.810 -0.955 -1.836 0.089 RESID 59 (G): -0.701 ----- 0.486 1.969 ----- -0.377 RESID 60 (N): ----- -0.134 ----- ----- ----- ----- RESID 61 (G): 3.761 ----- 0.195 0.754 ----- 2.314 RESID 62 (T): -0.505 -0.007 1.270 -0.606 -0.046 -0.602 RESID 63 (I): 1.798 -0.136 1.689 2.127 -1.357 0.347 RESID 64 (D): -1.074 0.251 -0.717 -0.717 -0.413 0.001 RESID 65 (F): -2.934 -0.410 -0.659 1.454 -1.045 -0.001 RESID 66 (P): ----- 0.187 1.969 1.897 -0.065 ----- RESID 67 (E): -0.269 ----- 0.450 -0.143 0.090 -0.062 RESID 68 (F): 1.633 -0.189 0.134 -0.420 0.542 0.837 RESID 69 (L): 0.450 -0.300 0.641 -1.069 -0.555 0.513 RESID 70 (T): 1.265 0.510 -0.446 0.165 -0.133 0.357 RESID 71 (M): -0.589 -0.235 0.365 0.813 1.906 -0.060 RESID 72 (M): -1.280 0.063 -0.072 -2.986 -0.753 0.499 RESID 73 (A): 2.005 0.031 0.849 0.120 0.125 0.268 RESID 74 (R): -1.477 -0.046 -0.465 -0.275 -0.207 -0.448 RESID 75 (K): -0.167 -0.195 0.422 0.140 -0.301 0.124 RESID 76 (M): -2.309 ----- ----- ----- ----- 0.364 RESID 78 (D): ----- 0.096 -0.258 0.193 0.411 ----- RESID 79 (T): -5.788 0.069 0.054 -1.669 0.722 -0.228 RESID 80 (D): 0.962 -0.152 0.611 0.533 0.960 0.619 RESID 81 (S): -0.817 -0.806 -0.250 0.309 -0.175 -0.153 RESID 82 (E): 0.540 0.113 0.201 -0.769 -0.101 -0.075 RESID 83 (E): 0.264 0.057 -0.193 -0.450 0.117 -0.893 RESID 84 (E): -0.671 0.077 0.210 -0.396 -0.110 -0.035 RESID 85 (I): 0.920 -0.004 -0.335 0.006 -0.431 -0.460 RESID 86 (R): 2.930 0.063 0.716 0.926 0.636 0.103 RESID 87 (E): -1.489 0.187 0.165 -0.261 -0.097 0.005 RESID 88 (A): -1.506 0.290 -0.526 -0.260 -0.397 -0.149 RESID 89 (F): -1.485 ----- -1.234 2.105 -0.055 0.675 RESID 90 (R): -2.839 0.020 0.721 1.097 -0.087 -0.165 RESID 91 (V): 1.320 -0.259 0.844 1.102 0.575 -0.150 RESID 92 (F): 1.894 0.045 1.445 -1.411 -0.471 0.384 RESID 93 (D): -0.619 -0.527 -0.116 -0.152 -1.175 0.521 RESID 94 (K): 1.403 ----- 0.856 0.511 -1.528 -0.637 RESID 95 (D): -2.184 ----- 0.729 -1.447 -1.232 -0.043 RESID 96 (G): 0.719 ----- 0.261 1.019 ----- -0.035 RESID 97 (N): 2.124 0.088 -0.521 -0.392 -0.482 0.148 RESID 98 (G): 4.804 ----- -0.157 0.094 ----- 1.944 RESID 99 (Y): -2.454 -0.171 0.062 -0.977 1.502 -0.336 RESID 100 (I): 3.284 0.015 -0.607 0.199 -1.588 1.273 RESID 101 (S): 2.749 -0.784 0.203 0.493 1.657 -0.067 RESID 102 (A): -1.375 -0.226 0.855 1.449 -0.328 0.106 RESID 103 (A): -2.864 0.300 2.967 0.280 0.090 0.153 RESID 104 (E): 0.359 -0.016 1.097 0.658 0.697 -0.262 RESID 105 (L): 0.888 0.113 -0.598 -0.258 0.503 0.813 RESID 106 (R): 0.942 -0.171 -0.483 0.524 0.278 0.916 RESID 107 (H): 0.743 -0.036 -0.853 1.488 0.737 -0.424 RESID 108 (V): -2.652 -0.447 0.027 0.247 -0.244 -0.664 RESID 109 (M): -2.564 ----- 1.568 -1.782 -3.420 -0.334 RESID 110 (T): 0.555 0.033 2.047 -0.255 -0.122 0.125 RESID 111 (N): 3.770 -0.038 0.424 0.072 -1.217 -0.270 RESID 112 (L): 2.838 -0.066 -0.557 -0.665 -0.587 0.323 RESID 113 (G): 1.422 ----- 0.209 0.712 ----- 0.196 RESID 114 (E): -0.798 -0.106 -1.366 0.013 1.541 -0.183 RESID 115 (K): -3.112 0.167 -0.112 -1.492 -1.026 0.475 RESID 116 (L): 6.561 -0.390 2.372 1.155 -0.203 0.081 RESID 117 (T): 0.373 0.116 1.071 1.454 0.588 0.668 RESID 118 (D): -1.112 -0.172 ----- ----- ----- 0.155 RESID 119 (E): 2.269 ----- 0.680 -0.895 -0.293 0.827 RESID 120 (E): -0.428 0.127 1.561 -0.519 1.246 0.204 RESID 121 (V): 2.800 -0.028 -0.395 0.698 -0.134 0.694 RESID 122 (D): 0.667 0.119 1.092 0.019 -0.484 -0.091 RESID 123 (E): 0.413 -0.007 -0.178 0.485 -0.162 -0.022 RESID 124 (M): -0.699 ----- 2.332 1.034 0.615 -0.344 RESID 125 (I): ----- -0.208 -1.108 -0.404 -1.157 ----- RESID 126 (R): -1.233 ----- 1.248 0.552 -0.331 0.180 RESID 127 (E): ----- -0.412 ----- 1.170 0.429 ----- RESID 128 (A): -3.670 0.359 0.778 -1.289 3.186 -1.025 RESID 129 (D): -0.227 -0.667 -1.279 2.135 -0.694 0.198 RESID 130 (I): 6.259 -0.173 0.821 0.030 0.373 0.370 RESID 131 (D): -2.323 -0.165 1.899 -0.469 -1.084 0.268 RESID 132 (G): -0.208 ----- 0.305 1.441 ----- -0.319 RESID 133 (D): 1.368 -0.084 0.113 1.320 0.446 0.017 RESID 134 (G): 5.071 ----- -0.824 0.269 ----- 2.336 RESID 135 (Q): -3.484 -0.451 -0.573 -1.338 -0.926 -0.503 RESID 136 (V): -1.407 0.558 0.259 0.307 0.960 -0.045 RESID 137 (N): 3.030 ----- -0.953 -0.518 -3.136 0.735 RESID 138 (Y): -4.196 -0.258 -1.075 0.450 -0.577 -0.311 RESID 139 (E): 1.394 -0.280 1.477 0.265 -0.271 0.131 RESID 140 (E): 2.621 -0.136 1.647 0.576 0.468 0.675 RESID 141 (F): 0.938 -0.085 0.053 0.769 1.101 0.673 RESID 142 (V): 6.542 -0.585 1.998 1.591 -0.341 1.234 RESID 143 (Q): -0.855 -0.265 0.492 1.403 -1.026 0.198 RESID 144 (M): -2.677 0.045 2.153 -1.676 -1.096 -0.618 RESID 145 (M): 4.327 -0.292 0.637 -0.529 0.846 0.535 RESID 146 (T): -5.515 -0.096 0.533 0.179 3.652 0.117 RESID 147 (G): -0.893 ----- 0.141 0.729 ----- 0.162 RESID 150 (T): ----- -0.146 -0.329 0.257 0.594 ----- RESID 151 (A): 1.689 0.003 -0.079 -0.070 -0.030 0.868 RESID 152 (A): 2.436 -0.273 0.452 2.018 0.530 -0.366 RESID 153 (G): 2.468 ----- -1.256 -2.054 ----- 0.646 RESID 154 (S): -4.203 0.226 1.307 -2.056 1.877 -0.119 RESID 155 (G): 5.465 ----- 0.297 0.930 ----- 1.651 RESID 156 (W): -2.273 -0.025 0.037 -0.256 0.529 1.165 RESID 157 (R): -0.316 0.006 -0.621 0.542 0.497 -0.841 RESID 158 (K): -3.275 -0.044 -2.019 0.019 -0.026 -0.483 RESID 159 (I): -3.562 -0.212 -0.175 0.425 -0.226 -0.808 RESID 160 (K): -1.158 -0.242 -0.667 0.398 0.270 0.098 RESID 161 (L): -2.956 0.009 0.352 -0.877 -0.027 -0.267 RESID 162 (A): 0.110 -0.061 -1.397 0.313 -0.300 -0.145 RESID 163 (V): -0.234 -0.285 0.839 1.486 1.316 0.325 RESID 164 (R): -5.313 0.062 0.979 -1.441 -0.694 -0.002 RESID 165 (G): 0.049 ----- -2.039 1.335 ----- 0.157 RESID 166 (A): -1.944 0.242 -0.827 -2.109 0.439 0.080 RESID 167 (Q): -0.662 -0.113 0.816 1.212 0.360 -0.152 RESID 168 (A): -3.921 0.111 0.733 -1.298 0.355 -0.035 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 144 Average Difference: 0.214 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 137 Average Difference: 0.007 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 148 Average Difference: -0.257 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 150 Average Difference: -0.192 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 136 Average Difference: -0.048 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 144 Average Difference: -0.142 +/- 0.589 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 119.878 -3.145 RESID 9 (I): HA 3.757 3.757 3.791 -0.034 RESID 9 (I): C 177.828 177.828 177.285 0.543 RESID 9 (I): CA 65.604 65.604 62.165 3.439 RESID 9 (I): CB 37.598 37.598 37.868 -0.270 RESID 9 (I): H 7.366 7.366 8.032 -0.666 RESID 10 (A): N 121.080 121.080 123.546 -2.466 RESID 10 (A): HA 4.075 4.075 3.909 0.166 RESID 10 (A): C 180.921 180.921 179.159 1.762 RESID 10 (A): CA 55.603 55.603 55.368 0.235 RESID 10 (A): CB 17.984 17.984 18.106 -0.122 RESID 10 (A): H 8.039 8.039 8.166 -0.127 RESID 11 (E): N 119.580 119.580 118.571 1.009 RESID 11 (E): HA 4.089 4.089 3.895 0.194 RESID 11 (E): C 179.561 179.561 178.990 0.571 RESID 11 (E): CA 59.885 59.885 59.231 0.654 RESID 11 (E): CB 29.463 29.463 29.011 0.452 RESID 11 (E): H 7.741 7.741 8.392 -0.651 RESID 12 (F): N 118.509 118.509 118.061 0.448 RESID 12 (F): HA 4.826 4.826 4.397 0.429 RESID 12 (F): C 179.000 179.000 178.132 0.868 RESID 12 (F): CA 60.164 60.164 59.301 0.863 RESID 12 (F): CB 38.110 38.110 37.968 0.143 RESID 12 (F): H 8.470 8.470 6.821 1.649 RESID 13 (K): N 123.523 123.523 120.261 3.262 RESID 13 (K): HA 4.026 4.026 4.076 -0.050 RESID 13 (K): C 179.260 179.260 179.190 0.070 RESID 13 (K): CA 60.164 60.164 59.627 0.537 RESID 13 (K): CB 31.833 31.833 32.111 -0.278 RESID 13 (K): H 9.171 9.171 8.232 0.939 RESID 14 (E): N 120.415 120.415 118.872 1.543 RESID 14 (E): HA 4.095 4.095 4.167 -0.072 RESID 14 (E): C 179.851 179.851 179.035 0.816 RESID 14 (E): CA 59.586 59.586 59.312 0.274 RESID 14 (E): CB 29.561 29.561 29.195 0.366 RESID 14 (E): H 7.822 7.822 8.263 -0.441 RESID 15 (A): N 122.143 122.143 123.035 -0.892 RESID 15 (A): HA 4.130 4.130 4.142 -0.012 RESID 15 (A): C 178.222 178.222 179.440 -1.218 RESID 15 (A): CA 55.190 55.190 55.083 0.107 RESID 15 (A): CB 18.502 18.502 18.746 -0.244 RESID 15 (A): H 8.244 8.244 8.181 0.063 RESID 16 (F): N 119.809 119.809 118.346 1.463 RESID 16 (F): HA 4.012 4.012 3.929 0.083 RESID 16 (F): C 177.444 177.444 176.793 0.651 RESID 16 (F): CA 62.064 62.064 60.072 1.992 RESID 16 (F): CB 39.432 39.432 39.756 -0.324 RESID 16 (F): H 8.891 8.891 8.480 0.411 RESID 17 (S): N 112.631 112.631 116.560 -3.929 RESID 17 (S): HA 4.034 4.034 3.884 0.150 RESID 17 (S): C 174.675 174.675 176.014 -1.339 RESID 17 (S): CA 61.507 61.507 62.002 -0.495 RESID 17 (S): CB 63.414 63.414 63.373 0.041 RESID 17 (S): H 7.910 7.910 8.245 -0.335 RESID 18 (L): N 120.614 120.614 117.359 3.255 RESID 18 (L): HA 4.012 4.012 4.253 -0.241 RESID 18 (L): C 177.366 177.366 178.038 -0.672 RESID 18 (L): CA 57.386 57.386 57.039 0.347 RESID 18 (L): CB 41.595 41.595 41.700 -0.105 RESID 18 (L): H 7.423 7.423 7.841 -0.418 RESID 19 (F): N 114.602 114.602 117.870 -3.268 RESID 19 (F): C 176.961 176.961 176.095 0.866 RESID 19 (F): CA 59.484 59.484 59.844 -0.360 RESID 19 (F): CB 40.769 40.769 39.029 1.740 RESID 19 (F): H 7.254 7.254 7.227 0.027 RESID 22 (D): HA 4.575 4.575 4.706 -0.131 RESID 22 (D): CA 52.648 52.648 54.309 -1.661 RESID 22 (D): CB 40.010 40.010 41.352 -1.342 RESID 23 (G): N 108.244 108.244 110.194 -1.950 RESID 23 (G): C 175.188 175.188 174.913 0.275 RESID 23 (G): CA 47.403 47.403 46.119 1.284 RESID 23 (G): H 7.555 7.555 7.895 -0.340 RESID 24 (D): N 120.667 120.667 120.059 0.608 RESID 24 (D): HA 4.469 4.469 4.640 -0.171 RESID 24 (D): C 177.457 177.457 177.744 -0.287 RESID 24 (D): CA 53.792 53.792 53.377 0.416 RESID 24 (D): CB 40.516 40.516 41.729 -1.213 RESID 24 (D): H 8.397 8.397 8.115 0.282 RESID 25 (G): N 112.989 112.989 108.670 4.319 RESID 25 (G): C 173.639 173.639 173.257 0.382 RESID 25 (G): CA 45.501 45.501 45.183 0.318 RESID 25 (G): H 10.592 10.592 8.320 2.272 RESID 26 (T): N 112.948 112.948 113.487 -0.539 RESID 26 (T): HA 5.282 5.282 5.094 0.188 RESID 26 (T): C 172.853 172.853 172.970 -0.117 RESID 26 (T): CA 59.817 59.817 60.943 -1.126 RESID 26 (T): CB 72.465 72.465 71.477 0.988 RESID 26 (T): H 8.121 8.121 8.137 -0.016 RESID 27 (I): N 127.195 127.195 124.697 2.498 RESID 27 (I): HA 4.913 4.913 4.899 0.014 RESID 27 (I): C 176.091 176.091 175.655 0.436 RESID 27 (I): CA 60.765 60.765 58.460 2.305 RESID 27 (I): CB 39.705 39.705 37.924 1.781 RESID 27 (I): H 9.867 9.867 8.582 1.285 RESID 28 (T): N 116.655 116.655 121.674 -5.019 RESID 28 (T): HA 4.790 4.790 4.967 -0.177 RESID 28 (T): C 176.696 176.696 176.403 0.293 RESID 28 (T): CA 59.590 59.590 61.005 -1.415 RESID 28 (T): CB 72.457 72.457 70.947 1.510 RESID 28 (T): H 8.457 8.457 8.801 -0.344 RESID 29 (T): N 111.878 111.878 119.673 -7.795 RESID 29 (T): HA 4.188 4.188 3.883 0.305 RESID 29 (T): C 177.399 177.399 176.424 0.975 RESID 29 (T): CA 66.386 66.386 66.723 -0.337 RESID 29 (T): CB 67.726 67.726 68.490 -0.764 RESID 29 (T): H 9.211 9.211 8.595 0.617 RESID 30 (K): N 121.140 121.140 121.178 -0.038 RESID 30 (K): HA 4.077 4.077 3.894 0.183 RESID 30 (K): C 179.793 179.793 178.848 0.945 RESID 30 (K): CA 59.292 59.292 59.826 -0.534 RESID 30 (K): CB 32.447 32.447 31.770 0.676 RESID 30 (K): H 7.580 7.580 7.514 0.066 RESID 31 (E): N 121.865 121.865 119.679 2.186 RESID 31 (E): HA 3.994 3.994 3.824 0.170 RESID 31 (E): C 179.355 179.355 178.567 0.788 RESID 31 (E): CA 59.633 59.633 59.748 -0.115 RESID 31 (E): CB 29.852 29.852 29.355 0.496 RESID 31 (E): H 7.708 7.708 7.591 0.117 RESID 32 (L): N 120.597 120.597 120.324 0.273 RESID 32 (L): HA 4.116 4.116 3.594 0.522 RESID 32 (L): C 178.885 178.885 178.579 0.306 RESID 32 (L): CA 58.361 58.361 58.107 0.254 RESID 32 (L): CB 43.036 43.036 41.718 1.318 RESID 32 (L): H 8.688 8.688 7.456 1.232 RESID 33 (G): N 104.837 104.837 106.047 -1.210 RESID 33 (G): C 175.123 175.123 175.906 -0.783 RESID 33 (G): CA 48.247 48.247 47.427 0.820 RESID 33 (G): H 8.694 8.694 8.587 0.107 RESID 34 (T): N 117.631 117.631 119.054 -1.423 RESID 34 (T): HA 3.899 3.899 3.903 -0.004 RESID 34 (T): C 176.951 176.951 176.664 0.287 RESID 34 (T): CA 67.234 67.234 67.008 0.226 RESID 34 (T): CB 68.863 68.863 68.473 0.390 RESID 34 (T): H 7.960 7.960 7.954 0.006 RESID 35 (V): N 121.659 121.659 122.013 -0.354 RESID 35 (V): HA 3.517 3.517 3.533 -0.016 RESID 35 (V): C 178.265 178.265 177.394 0.871 RESID 35 (V): CA 66.675 66.675 66.333 0.342 RESID 35 (V): CB 31.293 31.293 30.907 0.386 RESID 35 (V): H 7.358 7.358 8.211 -0.853 RESID 36 (M): N 117.456 117.456 115.429 2.027 RESID 36 (M): C 179.088 179.088 178.677 0.411 RESID 36 (M): CA 60.477 60.477 58.091 2.386 RESID 36 (M): CB 32.443 32.443 32.175 0.268 RESID 36 (M): H 8.194 8.194 7.959 0.235 RESID 37 (R): CA 59.147 59.147 57.875 1.272 RESID 37 (R): CB 30.350 30.350 29.843 0.507 RESID 38 (S): HA 4.085 4.085 4.416 -0.331 RESID 38 (S): C 173.788 173.788 174.142 -0.354 RESID 38 (S): CA 61.617 61.617 60.170 1.447 RESID 38 (S): CB 62.943 62.943 63.165 -0.222 RESID 39 (L): N 119.003 119.003 120.187 -1.184 RESID 39 (L): HA 4.494 4.494 4.506 -0.012 RESID 39 (L): C 176.470 176.470 176.999 -0.529 RESID 39 (L): CA 53.679 53.679 53.116 0.563 RESID 39 (L): CB 41.514 41.514 41.005 0.509 RESID 39 (L): H 7.230 7.230 7.266 -0.036 RESID 40 (G): N 105.026 105.026 106.809 -1.783 RESID 40 (G): C 174.322 174.322 174.158 0.164 RESID 40 (G): CA 46.215 46.215 45.432 0.783 RESID 40 (G): H 7.698 7.698 7.601 0.097 RESID 41 (Q): N 117.929 117.929 119.698 -1.769 RESID 41 (Q): C 174.557 174.557 174.475 0.082 RESID 41 (Q): CB 30.844 30.844 31.795 -0.951 RESID 41 (Q): H 7.866 7.866 7.364 0.502 RESID 43 (P): HA 4.736 4.736 4.493 0.243 RESID 43 (P): C 177.805 177.805 176.045 1.760 RESID 43 (P): CA 62.505 62.505 62.912 -0.407 RESID 43 (P): CB 32.162 32.162 31.969 0.193 RESID 44 (T): N 113.167 113.167 116.986 -3.819 RESID 44 (T): HA 4.684 4.684 4.448 0.236 RESID 44 (T): C 175.139 175.139 175.776 -0.637 RESID 44 (T): CA 60.556 60.556 59.049 1.507 RESID 44 (T): CB 71.064 71.064 71.291 -0.227 RESID 44 (T): H 8.798 8.798 7.978 0.820 RESID 45 (E): N 120.673 120.673 122.070 -1.397 RESID 45 (E): HA 3.991 3.991 3.939 0.052 RESID 45 (E): C 178.940 178.940 178.102 0.838 RESID 45 (E): CA 59.901 59.901 60.547 -0.646 RESID 45 (E): CB 29.029 29.029 29.599 -0.570 RESID 45 (E): H 8.812 8.812 9.015 -0.203 RESID 46 (A): N 120.576 120.576 121.297 -0.721 RESID 46 (A): HA 3.967 3.967 4.051 -0.084 RESID 46 (A): C 180.290 180.290 179.776 0.514 RESID 46 (A): CA 54.919 54.919 55.182 -0.263 RESID 46 (A): CB 18.161 18.161 18.205 -0.044 RESID 46 (A): H 8.276 8.276 8.171 0.105 RESID 47 (E): N 116.104 116.104 119.318 -3.214 RESID 47 (E): HA 4.000 4.000 4.054 -0.054 RESID 47 (E): C 180.224 180.224 179.210 1.014 RESID 47 (E): CA 58.931 58.931 59.386 -0.455 RESID 47 (E): CB 29.989 29.989 29.262 0.727 RESID 47 (E): H 7.425 7.425 7.551 -0.126 RESID 48 (L): N 120.425 120.425 119.950 0.475 RESID 48 (L): HA 4.050 4.050 3.841 0.209 RESID 48 (L): C 178.551 178.551 179.167 -0.616 RESID 48 (L): CA 57.839 57.839 58.497 -0.658 RESID 48 (L): CB 42.569 42.569 41.321 1.248 RESID 48 (L): H 8.121 8.121 8.054 0.067 RESID 49 (Q): N 118.372 118.372 118.326 0.046 RESID 49 (Q): HA 3.762 3.762 3.873 -0.111 RESID 49 (Q): C 178.567 178.567 178.734 -0.167 RESID 49 (Q): CA 58.863 58.863 59.180 -0.317 RESID 49 (Q): CB 28.242 28.242 28.388 -0.146 RESID 49 (Q): H 8.302 8.302 8.233 0.069 RESID 50 (D): N 119.992 119.992 119.926 0.066 RESID 50 (D): HA 4.360 4.360 4.343 0.017 RESID 50 (D): C 178.600 178.600 178.511 0.089 RESID 50 (D): CA 57.703 57.703 57.110 0.593 RESID 50 (D): CB 40.467 40.467 40.546 -0.079 RESID 50 (D): H 8.150 8.150 8.308 -0.158 RESID 51 (M): N 119.238 119.238 119.337 -0.099 RESID 51 (M): HA 3.981 3.981 4.082 -0.101 RESID 51 (M): C 179.006 179.006 178.624 0.382 RESID 51 (M): CA 59.443 59.443 58.406 1.037 RESID 51 (M): CB 33.380 33.380 32.514 0.866 RESID 51 (M): H 7.844 7.844 8.023 -0.179 RESID 52 (I): N 118.161 118.161 117.695 0.466 RESID 52 (I): HA 3.478 3.478 3.728 -0.250 RESID 52 (I): C 177.847 177.847 178.656 -0.809 RESID 52 (I): CA 64.995 64.995 64.172 0.823 RESID 52 (I): CB 37.123 37.123 36.593 0.530 RESID 52 (I): H 7.686 7.686 8.223 -0.537 RESID 53 (N): N 117.884 117.884 116.519 1.365 RESID 53 (N): HA 4.365 4.365 4.463 -0.098 RESID 53 (N): C 177.515 177.515 176.173 1.342 RESID 53 (N): CA 56.207 56.207 55.464 0.743 RESID 53 (N): CB 38.078 38.078 38.811 -0.733 RESID 53 (N): H 8.713 8.713 8.312 0.401 RESID 54 (E): N 116.178 116.178 116.666 -0.488 RESID 54 (E): HA 3.989 3.989 4.316 -0.327 RESID 54 (E): C 177.557 177.557 177.602 -0.045 RESID 54 (E): CA 58.990 58.990 57.450 1.540 RESID 54 (E): CB 30.463 30.463 30.779 -0.316 RESID 54 (E): H 7.530 7.530 7.927 -0.397 RESID 55 (V): N 107.164 107.164 109.534 -2.370 RESID 55 (V): HA 4.522 4.522 4.451 0.071 RESID 55 (V): C 175.602 175.602 173.876 1.726 RESID 55 (V): CA 60.352 60.352 60.663 -0.310 RESID 55 (V): CB 32.603 32.603 32.375 0.228 RESID 55 (V): H 7.175 7.175 7.537 -0.362 RESID 56 (D): N 122.126 122.126 119.572 2.554 RESID 56 (D): HA 4.599 4.599 4.874 -0.275 RESID 56 (D): C 176.182 176.182 175.723 0.459 RESID 56 (D): CA 53.806 53.806 53.822 -0.016 RESID 56 (D): CB 40.270 40.270 42.757 -2.487 RESID 56 (D): H 7.569 7.569 7.462 0.107 RESID 57 (A): N 103.782 103.782 128.458 -24.676 RESID 57 (A): HA 4.180 4.180 4.239 -0.059 RESID 57 (A): C 178.584 178.584 178.068 0.516 RESID 57 (A): CA 54.344 54.344 53.708 0.636 RESID 57 (A): CB 19.524 19.524 19.271 0.253 RESID 57 (A): H 8.515 8.515 8.698 -0.183 RESID 58 (D): N 113.602 113.602 119.822 -6.220 RESID 58 (D): HA 4.586 4.586 4.547 0.039 RESID 58 (D): C 177.756 177.756 177.174 0.582 RESID 58 (D): CA 52.762 52.762 54.802 -2.040 RESID 58 (D): CB 39.678 39.678 40.938 -1.260 RESID 58 (D): H 8.130 8.130 8.158 -0.028 RESID 59 (G): N 109.195 109.195 108.364 0.831 RESID 59 (G): C 175.139 175.139 175.112 0.027 RESID 59 (G): CA 47.264 47.264 45.202 2.062 RESID 59 (G): H 7.694 7.694 8.468 -0.774 RESID 60 (N): HA 4.605 4.605 4.705 -0.100 RESID 61 (G): N 113.316 113.316 110.245 3.071 RESID 61 (G): C 173.234 173.234 172.801 0.433 RESID 61 (G): CA 45.698 45.698 45.139 0.559 RESID 61 (G): H 10.633 10.633 8.719 1.914 RESID 62 (T): N 108.892 108.892 111.959 -3.067 RESID 62 (T): HA 4.736 4.736 5.022 -0.286 RESID 62 (T): C 173.091 173.091 173.666 -0.575 RESID 62 (T): CA 59.617 59.617 59.989 -0.372 RESID 62 (T): CB 72.004 72.004 71.893 0.111 RESID 62 (T): H 7.673 7.673 7.347 0.326 RESID 63 (I): N 123.324 123.324 125.624 -2.300 RESID 63 (I): HA 5.129 5.129 4.564 0.565 RESID 63 (I): C 175.652 175.652 176.219 -0.567 RESID 63 (I): CA 60.486 60.486 61.772 -1.286 RESID 63 (I): CB 39.957 39.957 39.401 0.556 RESID 63 (I): H 8.907 8.907 8.844 0.063 RESID 64 (D): N 128.253 128.253 127.435 0.818 RESID 64 (D): HA 5.321 5.321 4.774 0.547 RESID 64 (D): C 176.431 176.431 178.135 -1.704 RESID 64 (D): CA 52.331 52.331 53.371 -1.040 RESID 64 (D): CB 42.053 42.053 42.509 -0.456 RESID 64 (D): H 8.864 8.864 8.980 -0.116 RESID 65 (F): N 118.583 118.583 119.976 -1.393 RESID 65 (F): HA 3.860 3.860 4.361 -0.501 RESID 65 (F): C 173.458 173.458 175.796 -2.338 RESID 65 (F): CA 63.799 63.799 63.495 0.304 RESID 65 (F): CB 35.880 35.880 37.372 -1.492 RESID 65 (F): H 8.962 8.962 8.720 0.242 RESID 66 (P): HA 4.118 4.118 4.349 -0.231 RESID 66 (P): C 180.038 180.038 178.528 1.510 RESID 66 (P): CA 66.690 66.690 65.540 1.150 RESID 66 (P): CB 30.677 30.677 31.334 -0.657 RESID 67 (E): N 118.402 118.402 119.544 -1.142 RESID 67 (E): C 178.737 178.737 178.773 -0.036 RESID 67 (E): CA 59.008 59.008 60.124 -1.116 RESID 67 (E): CB 29.685 29.685 29.349 0.336 RESID 67 (E): H 7.953 7.953 8.538 -0.585 RESID 68 (F): N 123.421 123.421 119.831 3.590 RESID 68 (F): HA 3.972 3.972 4.165 -0.193 RESID 68 (F): C 177.184 177.184 176.997 0.187 RESID 68 (F): CA 61.338 61.338 61.006 0.332 RESID 68 (F): CB 39.969 39.969 38.943 1.026 RESID 68 (F): H 8.928 8.928 7.585 1.343 RESID 69 (L): N 119.284 119.284 119.057 0.227 RESID 69 (L): HA 3.335 3.335 3.444 -0.109 RESID 69 (L): C 178.987 178.987 178.930 0.057 RESID 69 (L): CA 57.862 57.862 57.764 0.098 RESID 69 (L): CB 40.832 40.832 40.439 0.393 RESID 69 (L): H 8.374 8.374 7.592 0.782 RESID 70 (T): N 116.017 116.017 112.232 3.785 RESID 70 (T): HA 4.338 4.338 3.705 0.633 RESID 70 (T): C 176.169 176.169 176.862 -0.693 RESID 70 (T): CA 66.700 66.700 65.988 0.712 RESID 70 (T): CB 68.379 68.379 68.837 -0.458 RESID 70 (T): H 7.493 7.493 8.192 -0.699 RESID 71 (M): N 121.915 121.915 122.591 -0.676 RESID 71 (M): HA 3.718 3.718 3.910 -0.192 RESID 71 (M): C 178.190 178.190 177.824 0.366 RESID 71 (M): CA 59.335 59.335 59.200 0.135 RESID 71 (M): CB 33.894 33.894 32.520 1.374 RESID 71 (M): H 7.924 7.924 7.986 -0.062 RESID 72 (M): N 116.973 116.973 118.058 -1.085 RESID 72 (M): HA 3.968 3.968 4.013 -0.044 RESID 72 (M): C 178.211 178.211 178.283 -0.072 RESID 72 (M): CA 56.059 56.059 57.557 -1.498 RESID 72 (M): CB 31.639 31.639 31.906 -0.267 RESID 72 (M): H 8.276 8.276 7.701 0.575 RESID 73 (A): N 122.499 122.499 119.856 2.643 RESID 73 (A): HA 3.950 3.950 3.863 0.087 RESID 73 (A): C 180.231 180.231 179.416 0.815 RESID 73 (A): CA 54.953 54.953 54.484 0.469 RESID 73 (A): CB 18.032 18.032 17.875 0.157 RESID 73 (A): H 8.240 8.240 8.140 0.100 RESID 74 (R): N 116.098 116.098 119.103 -3.005 RESID 74 (R): HA 3.992 3.992 3.964 0.028 RESID 74 (R): C 178.567 178.567 179.001 -0.434 RESID 74 (R): CA 58.825 58.825 59.553 -0.728 RESID 74 (R): CB 30.075 30.075 30.019 0.056 RESID 74 (R): H 7.420 7.420 7.932 -0.512 RESID 75 (K): N 119.046 119.046 119.451 -0.405 RESID 75 (K): HA 4.043 4.043 4.110 -0.067 RESID 75 (K): C 179.045 179.045 179.034 0.011 RESID 75 (K): CA 57.889 57.889 58.690 -0.801 RESID 75 (K): CB 31.766 31.766 31.953 -0.187 RESID 75 (K): H 7.862 7.862 8.063 -0.201 RESID 76 (M): N 116.772 116.772 119.695 -2.923 RESID 76 (M): H 8.099 8.099 7.803 0.296 RESID 78 (D): HA 4.634 4.634 4.528 0.106 RESID 78 (D): C 176.395 176.395 176.640 -0.245 RESID 78 (D): CA 54.644 54.644 55.102 -0.458 RESID 78 (D): CB 41.474 41.474 40.481 0.993 RESID 79 (T): N 113.904 113.904 117.324 -3.420 RESID 79 (T): HA 4.215 4.215 3.946 0.269 RESID 79 (T): C 174.204 174.204 174.592 -0.388 RESID 79 (T): CA 62.264 62.264 65.203 -2.939 RESID 79 (T): CB 69.884 69.884 69.335 0.549 RESID 79 (T): H 8.039 8.039 7.892 0.147 RESID 80 (D): N 123.572 123.572 121.068 2.504 RESID 80 (D): HA 4.720 4.720 4.694 0.026 RESID 80 (D): C 176.221 176.221 176.035 0.186 RESID 80 (D): CA 54.315 54.315 54.891 -0.576 RESID 80 (D): CB 41.427 41.427 40.699 0.728 RESID 80 (D): H 8.441 8.441 8.438 0.003 RESID 81 (S): N 117.879 117.879 119.783 -1.904 RESID 81 (S): HA 3.925 3.925 4.545 -0.620 RESID 81 (S): C 175.264 175.264 175.322 -0.058 RESID 81 (S): CA 58.860 58.860 59.140 -0.280 RESID 81 (S): CB 63.790 63.790 63.541 0.249 RESID 81 (S): H 8.503 8.503 8.719 -0.216 RESID 82 (E): N 123.206 123.206 121.120 2.086 RESID 82 (E): HA 4.058 4.058 4.012 0.046 RESID 82 (E): C 178.378 178.378 178.379 -0.001 RESID 82 (E): CA 59.586 59.586 60.256 -0.670 RESID 82 (E): CB 29.603 29.603 29.531 0.072 RESID 82 (E): H 8.563 8.563 8.692 -0.129 RESID 83 (E): N 119.262 119.262 118.534 0.728 RESID 83 (E): HA 3.957 3.957 4.018 -0.061 RESID 83 (E): C 178.606 178.606 178.780 -0.174 RESID 83 (E): CA 59.669 59.669 59.490 0.179 RESID 83 (E): CB 29.355 29.355 28.711 0.644 RESID 83 (E): H 7.728 7.728 8.445 -0.717 RESID 84 (E): N 118.432 118.432 120.150 -1.718 RESID 84 (E): HA 4.107 4.107 4.050 0.057 RESID 84 (E): C 179.436 179.436 178.939 0.497 RESID 84 (E): CA 59.503 59.503 58.651 0.852 RESID 84 (E): CB 29.107 29.107 29.196 -0.089 RESID 84 (E): H 8.346 8.346 8.176 0.170 RESID 85 (I): N 120.925 120.925 121.983 -1.058 RESID 85 (I): HA 3.748 3.748 3.779 -0.031 RESID 85 (I): C 177.661 177.661 178.339 -0.678 RESID 85 (I): CA 65.490 65.490 65.573 -0.083 RESID 85 (I): CB 37.431 37.431 37.849 -0.418 RESID 85 (I): H 7.821 7.821 8.226 -0.405 RESID 86 (R): N 121.916 121.916 118.834 3.082 RESID 86 (R): HA 4.136 4.136 4.109 0.027 RESID 86 (R): C 179.208 179.208 179.032 0.176 RESID 86 (R): CA 60.371 60.371 59.893 0.478 RESID 86 (R): CB 30.098 30.098 29.944 0.154 RESID 86 (R): H 8.432 8.432 8.193 0.239 RESID 87 (E): N 118.261 118.261 118.752 -0.491 RESID 87 (E): HA 4.112 4.112 3.952 0.160 RESID 87 (E): C 178.516 178.516 178.717 -0.201 RESID 87 (E): CA 59.025 59.025 59.226 -0.201 RESID 87 (E): CB 29.170 29.170 28.771 0.399 RESID 87 (E): H 8.225 8.225 8.164 0.061 RESID 88 (A): N 121.009 121.009 122.883 -1.874 RESID 88 (A): HA 3.827 3.827 3.565 0.262 RESID 88 (A): C 177.947 177.947 178.476 -0.529 RESID 88 (A): CA 54.861 54.861 55.071 -0.209 RESID 88 (A): CB 17.955 17.955 18.418 -0.463 RESID 88 (A): H 7.789 7.789 7.953 -0.164 RESID 89 (F): N 117.164 117.164 118.254 -1.090 RESID 89 (F): C 176.134 176.134 177.469 -1.335 RESID 89 (F): CA 62.650 62.650 60.370 2.280 RESID 89 (F): CB 38.893 38.893 38.618 0.275 RESID 89 (F): H 8.337 8.337 7.794 0.543 RESID 90 (R): N 114.900 114.900 117.908 -3.008 RESID 90 (R): HA 3.914 3.914 3.351 0.563 RESID 90 (R): C 178.296 178.296 177.289 1.007 RESID 90 (R): CA 59.079 59.079 58.416 0.663 RESID 90 (R): CB 30.093 30.093 30.556 -0.463 RESID 90 (R): H 7.681 7.681 7.549 0.132 RESID 91 (V): N 116.927 116.927 114.957 1.970 RESID 91 (V): HA 3.607 3.607 3.828 -0.221 RESID 91 (V): C 177.964 177.964 177.063 0.901 RESID 91 (V): CA 64.960 64.960 64.679 0.281 RESID 91 (V): CB 31.619 31.619 31.857 -0.238 RESID 91 (V): H 7.405 7.405 7.455 -0.050 RESID 92 (F): N 119.026 119.026 116.783 2.243 RESID 92 (F): HA 4.362 4.362 4.347 0.015 RESID 92 (F): C 177.639 177.639 176.278 1.361 RESID 92 (F): CA 57.721 57.721 58.593 -0.872 RESID 92 (F): CB 38.427 38.427 38.815 -0.388 RESID 92 (F): H 7.886 7.886 7.583 0.303 RESID 93 (D): N 118.238 118.238 118.871 -0.633 RESID 93 (D): HA 4.462 4.462 4.951 -0.489 RESID 93 (D): C 176.979 176.979 176.837 0.142 RESID 93 (D): CA 52.148 52.148 53.569 -1.421 RESID 93 (D): CB 38.149 38.149 40.080 -1.931 RESID 93 (D): H 8.009 8.009 7.588 0.421 RESID 94 (K): N 125.792 125.792 125.306 0.486 RESID 94 (K): C 178.213 178.213 177.191 1.022 RESID 94 (K): CA 59.318 59.318 57.892 1.426 RESID 94 (K): CB 31.028 31.028 32.483 -1.455 RESID 94 (K): H 7.428 7.428 8.289 -0.861 RESID 95 (D): N 113.833 113.833 115.863 -2.030 RESID 95 (D): C 177.718 177.718 176.617 1.101 RESID 95 (D): CA 52.945 52.945 54.177 -1.232 RESID 95 (D): CB 39.743 39.743 42.110 -2.367 RESID 95 (D): H 8.159 8.159 7.914 0.245 RESID 96 (G): N 109.414 109.414 110.251 -0.837 RESID 96 (G): C 175.093 175.093 175.296 -0.203 RESID 96 (G): CA 47.254 47.254 45.782 1.472 RESID 96 (G): H 7.848 7.848 7.855 -0.007 RESID 97 (N): N 119.590 119.590 119.734 -0.144 RESID 97 (N): HA 4.612 4.612 4.644 -0.032 RESID 97 (N): C 175.937 175.937 176.689 -0.752 RESID 97 (N): CA 52.888 52.888 52.981 -0.093 RESID 97 (N): CB 38.320 38.320 39.663 -1.343 RESID 97 (N): H 8.338 8.338 8.420 -0.082 RESID 98 (G): N 112.940 112.940 108.179 4.761 RESID 98 (G): C 172.429 172.429 172.650 -0.221 RESID 98 (G): CA 45.092 45.092 45.080 0.012 RESID 98 (G): H 10.695 10.695 9.098 1.597 RESID 99 (Y): N 115.544 115.544 117.404 -1.860 RESID 99 (Y): HA 5.087 5.087 5.315 -0.228 RESID 99 (Y): C 174.859 174.859 174.684 0.175 RESID 99 (Y): CA 56.018 56.018 56.688 -0.670 RESID 99 (Y): CB 43.353 43.353 42.515 0.838 RESID 99 (Y): H 7.597 7.597 8.620 -1.023 RESID 100 (I): N 127.078 127.078 122.065 5.013 RESID 100 (I): HA 4.789 4.789 4.873 -0.084 RESID 100 (I): C 175.387 175.387 175.821 -0.434 RESID 100 (I): CA 61.006 61.006 60.263 0.743 RESID 100 (I): CB 38.790 38.790 41.051 -2.261 RESID 100 (I): H 10.267 10.267 8.887 1.380 RESID 101 (S): N 124.102 124.102 122.664 1.438 RESID 101 (S): HA 4.417 4.417 5.317 -0.900 RESID 101 (S): C 175.360 175.360 175.378 -0.018 RESID 101 (S): CA 56.036 56.036 56.867 -0.831 RESID 101 (S): CB 66.896 66.896 65.416 1.480 RESID 101 (S): H 8.985 8.985 8.317 0.668 RESID 102 (A): N 122.780 122.780 125.288 -2.508 RESID 102 (A): HA 3.744 3.744 3.909 -0.165 RESID 102 (A): C 179.175 179.175 178.380 0.795 RESID 102 (A): CA 56.290 56.290 55.517 0.772 RESID 102 (A): CB 18.027 18.027 18.394 -0.367 RESID 102 (A): H 9.269 9.269 8.990 0.279 RESID 103 (A): N 118.513 118.513 120.779 -2.266 RESID 103 (A): HA 4.011 4.011 3.665 0.346 RESID 103 (A): C 181.521 181.521 179.587 1.934 RESID 103 (A): CA 55.354 55.354 55.069 0.285 RESID 103 (A): CB 18.291 18.291 18.169 0.121 RESID 103 (A): H 8.321 8.321 8.268 0.053 RESID 104 (E): N 119.550 119.550 119.322 0.228 RESID 104 (E): HA 4.006 4.006 4.080 -0.074 RESID 104 (E): C 179.750 179.750 179.187 0.563 RESID 104 (E): CA 59.169 59.169 59.490 -0.321 RESID 104 (E): CB 29.215 29.215 29.395 -0.180 RESID 104 (E): H 7.867 7.867 7.953 -0.086 RESID 105 (L): N 122.688 122.688 120.329 2.359 RESID 105 (L): HA 3.918 3.918 3.901 0.017 RESID 105 (L): C 178.233 178.233 178.122 0.111 RESID 105 (L): CA 57.734 57.734 57.910 -0.176 RESID 105 (L): CB 42.020 42.020 41.750 0.270 RESID 105 (L): H 8.746 8.746 8.213 0.533 RESID 106 (R): N 118.835 118.835 117.949 0.886 RESID 106 (R): HA 3.650 3.650 3.777 -0.127 RESID 106 (R): C 178.742 178.742 178.541 0.201 RESID 106 (R): CA 59.963 59.963 59.276 0.687 RESID 106 (R): CB 30.046 30.046 29.312 0.734 RESID 106 (R): H 8.684 8.684 8.226 0.458 RESID 107 (H): N 119.258 119.258 118.561 0.697 RESID 107 (H): HA 4.267 4.267 4.525 -0.258 RESID 107 (H): C 177.244 177.244 178.070 -0.826 RESID 107 (H): CA 60.152 60.152 57.936 2.216 RESID 107 (H): CB 30.575 30.575 29.549 1.026 RESID 107 (H): H 7.691 7.691 8.141 -0.450 RESID 108 (V): N 118.996 118.996 122.448 -3.452 RESID 108 (V): HA 3.438 3.438 3.798 -0.360 RESID 108 (V): C 177.998 177.998 178.508 -0.510 RESID 108 (V): CA 66.431 66.431 66.599 -0.168 RESID 108 (V): CB 31.424 31.424 32.018 -0.594 RESID 108 (V): H 7.599 7.599 8.036 -0.437 RESID 109 (M): N 114.880 114.880 117.381 -2.501 RESID 109 (M): C 179.119 179.119 177.872 1.247 RESID 109 (M): CA 56.979 56.979 58.960 -1.981 RESID 109 (M): CB 29.253 29.253 33.040 -3.787 RESID 109 (M): H 7.911 7.911 8.213 -0.302 RESID 110 (T): N 116.943 116.943 116.550 0.393 RESID 110 (T): HA 4.229 4.229 4.298 -0.069 RESID 110 (T): C 178.506 178.506 177.501 1.005 RESID 110 (T): CA 66.573 66.573 66.758 -0.185 RESID 110 (T): CB 68.575 68.575 68.480 0.095 RESID 110 (T): H 8.353 8.353 8.064 0.289 RESID 111 (N): N 123.829 123.829 120.522 3.307 RESID 111 (N): HA 4.362 4.362 4.442 -0.080 RESID 111 (N): C 177.197 177.197 177.192 0.005 RESID 111 (N): CA 55.959 55.959 55.819 0.140 RESID 111 (N): CB 37.223 37.223 38.367 -1.144 RESID 111 (N): H 8.053 8.053 8.421 -0.368 RESID 112 (L): N 119.036 119.036 116.586 2.450 RESID 112 (L): HA 4.170 4.170 4.061 0.109 RESID 112 (L): C 176.377 176.377 177.035 -0.658 RESID 112 (L): CA 55.505 55.505 56.090 -0.584 RESID 112 (L): CB 42.360 42.360 42.368 -0.008 RESID 112 (L): H 7.794 7.794 7.456 0.338 RESID 113 (G): N 106.045 106.045 104.924 1.121 RESID 113 (G): C 174.248 174.248 173.840 0.408 RESID 113 (G): CA 45.307 45.307 44.570 0.737 RESID 113 (G): H 7.741 7.741 7.726 0.015 RESID 114 (E): N 120.556 120.556 122.592 -2.036 RESID 114 (E): HA 4.310 4.310 4.304 0.006 RESID 114 (E): C 174.993 174.993 175.911 -0.918 RESID 114 (E): CA 54.637 54.637 55.038 -0.400 RESID 114 (E): CB 31.217 31.217 29.935 1.282 RESID 114 (E): H 7.980 7.980 7.747 0.233 RESID 115 (K): N 124.986 124.986 127.780 -2.794 RESID 115 (K): HA 4.334 4.334 4.195 0.139 RESID 115 (K): C 175.285 175.285 175.851 -0.566 RESID 115 (K): CA 55.581 55.581 57.142 -1.561 RESID 115 (K): CB 31.973 31.973 32.446 -0.473 RESID 115 (K): H 8.613 8.613 8.388 0.225 RESID 116 (L): N 125.243 125.243 121.935 3.308 RESID 116 (L): HA 4.688 4.688 4.756 -0.068 RESID 116 (L): C 178.365 178.365 175.718 2.647 RESID 116 (L): CA 54.348 54.348 52.523 1.825 RESID 116 (L): CB 44.289 44.289 44.569 -0.280 RESID 116 (L): H 8.066 8.066 8.228 -0.162 RESID 117 (T): N 114.324 114.324 113.029 1.295 RESID 117 (T): HA 4.713 4.713 4.514 0.199 RESID 117 (T): C 175.539 175.539 174.997 0.542 RESID 117 (T): CA 60.756 60.756 59.786 0.970 RESID 117 (T): CB 71.144 71.144 71.677 -0.534 RESID 117 (T): H 9.228 9.228 8.206 1.022 RESID 118 (D): N 121.016 121.016 122.928 -1.912 RESID 118 (D): HA 4.155 4.155 4.327 -0.172 RESID 118 (D): H 8.919 8.919 8.780 0.139 RESID 119 (E): N 121.016 121.016 119.054 1.962 RESID 119 (E): C 179.204 179.204 178.899 0.305 RESID 119 (E): CA 58.070 58.070 59.081 -1.011 RESID 119 (E): CB 29.044 29.044 29.440 -0.396 RESID 119 (E): H 8.919 8.919 7.692 1.227 RESID 120 (E): N 120.566 120.566 120.192 0.374 RESID 120 (E): HA 4.001 4.001 4.012 -0.011 RESID 120 (E): C 180.329 180.329 178.806 1.523 RESID 120 (E): CA 59.091 59.091 59.299 -0.208 RESID 120 (E): CB 30.638 30.638 29.141 1.497 RESID 120 (E): H 7.732 7.732 7.687 0.045 RESID 121 (V): N 121.875 121.875 119.694 2.181 RESID 121 (V): HA 3.465 3.465 3.515 -0.050 RESID 121 (V): C 177.477 177.477 178.094 -0.617 RESID 121 (V): CA 67.171 67.171 66.221 0.950 RESID 121 (V): CB 31.434 31.434 31.565 -0.131 RESID 121 (V): H 8.104 8.104 7.419 0.685 RESID 122 (D): N 120.566 120.566 118.656 1.910 RESID 122 (D): HA 4.335 4.335 4.306 0.029 RESID 122 (D): C 179.298 179.298 178.505 0.793 RESID 122 (D): CA 57.839 57.839 57.434 0.406 RESID 122 (D): CB 40.312 40.312 40.820 -0.508 RESID 122 (D): H 8.089 8.089 8.144 -0.055 RESID 123 (E): N 119.821 119.821 120.657 -0.836 RESID 123 (E): HA 4.049 4.049 4.094 -0.045 RESID 123 (E): C 178.749 178.749 178.828 -0.079 RESID 123 (E): CA 59.318 59.318 58.935 0.383 RESID 123 (E): CB 29.386 29.386 29.312 0.074 RESID 123 (E): H 8.105 8.105 7.892 0.213 RESID 124 (M): N 119.288 119.288 117.371 1.917 RESID 124 (M): C 180.865 180.865 178.701 2.164 RESID 124 (M): CA 60.684 60.684 59.266 1.418 RESID 124 (M): CB 33.141 33.141 32.065 1.077 RESID 124 (M): H 7.726 7.726 8.050 -0.324 RESID 125 (I): HA 3.729 3.729 4.002 -0.273 RESID 125 (I): C 177.341 177.341 178.348 -1.007 RESID 125 (I): CA 63.801 63.801 63.562 0.239 RESID 125 (I): CB 35.565 35.565 36.781 -1.216 RESID 126 (R): N 118.555 118.555 118.847 -0.292 RESID 126 (R): C 179.164 179.164 178.312 0.852 RESID 126 (R): CA 59.924 59.924 58.887 1.037 RESID 126 (R): CB 29.865 29.865 29.992 -0.127 RESID 126 (R): H 8.380 8.380 7.928 0.452 RESID 127 (E): HA 3.925 3.925 4.241 -0.316 RESID 127 (E): CA 59.057 59.057 58.404 0.653 RESID 127 (E): CB 30.828 30.828 30.170 0.658 RESID 128 (A): N 116.764 116.764 119.149 -2.385 RESID 128 (A): HA 4.417 4.417 4.161 0.256 RESID 128 (A): C 177.885 177.885 176.884 1.001 RESID 128 (A): CA 51.955 51.955 52.908 -0.953 RESID 128 (A): CB 22.567 22.567 19.539 3.028 RESID 128 (A): H 7.152 7.152 7.984 -0.832 RESID 129 (D): N 117.762 117.762 117.985 -0.223 RESID 129 (D): HA 4.477 4.477 5.250 -0.773 RESID 129 (D): C 175.935 175.935 176.297 -0.362 RESID 129 (D): CA 54.515 54.515 52.501 2.014 RESID 129 (D): CB 40.745 40.745 41.208 -0.463 RESID 129 (D): H 8.007 8.007 7.680 0.327 RESID 130 (I): N 128.249 128.249 125.156 3.093 RESID 130 (I): HA 3.864 3.864 3.855 0.009 RESID 130 (I): C 177.764 177.764 177.454 0.310 RESID 130 (I): CA 63.548 63.548 63.867 -0.319 RESID 130 (I): CB 38.648 38.648 38.227 0.420 RESID 130 (I): H 8.412 8.412 8.157 0.255 RESID 131 (D): N 116.430 116.430 117.148 -0.718 RESID 131 (D): HA 4.534 4.534 4.555 -0.021 RESID 131 (D): C 178.313 178.313 177.227 1.086 RESID 131 (D): CA 53.884 53.884 54.971 -1.087 RESID 131 (D): CB 39.962 39.962 40.718 -0.756 RESID 131 (D): H 8.254 8.254 8.217 0.037 RESID 132 (G): N 108.460 108.460 108.885 -0.425 RESID 132 (G): C 175.211 175.211 174.660 0.551 RESID 132 (G): CA 47.603 47.603 45.921 1.682 RESID 132 (G): H 7.547 7.547 7.804 -0.257 RESID 133 (D): N 120.909 120.909 120.062 0.847 RESID 133 (D): HA 4.463 4.463 4.545 -0.082 RESID 133 (D): C 177.691 177.691 177.720 -0.029 RESID 133 (D): CA 53.814 53.814 52.739 1.075 RESID 133 (D): CB 40.298 40.298 40.518 -0.220 RESID 133 (D): H 8.339 8.339 8.176 0.163 RESID 134 (G): N 112.704 112.704 108.071 4.633 RESID 134 (G): C 172.722 172.722 173.523 -0.801 RESID 134 (G): CA 46.037 46.037 45.637 0.400 RESID 134 (G): H 10.396 10.396 8.025 2.371 RESID 135 (Q): N 114.799 114.799 117.792 -2.993 RESID 135 (Q): HA 4.864 4.864 5.110 -0.246 RESID 135 (Q): C 174.760 174.760 175.174 -0.414 RESID 135 (Q): CA 53.321 53.321 53.977 -0.656 RESID 135 (Q): CB 32.065 32.065 32.746 -0.681 RESID 135 (Q): H 7.975 7.975 8.365 -0.390 RESID 136 (V): N 125.364 125.364 126.068 -0.704 RESID 136 (V): HA 5.208 5.208 4.639 0.569 RESID 136 (V): C 175.831 175.831 175.564 0.267 RESID 136 (V): CA 61.817 61.817 61.610 0.207 RESID 136 (V): CB 33.674 33.674 32.806 0.869 RESID 136 (V): H 9.169 9.169 9.103 0.066 RESID 137 (N): N 129.155 129.155 125.995 3.160 RESID 137 (N): C 174.737 174.737 175.816 -1.079 RESID 137 (N): CA 51.351 51.351 51.302 0.049 RESID 137 (N): CB 38.323 38.323 41.183 -2.860 RESID 137 (N): H 9.652 9.652 9.036 0.616 RESID 138 (Y): N 118.504 118.504 124.473 -5.969 RESID 138 (Y): HA 3.279 3.279 3.888 -0.609 RESID 138 (Y): C 176.174 176.174 177.052 -0.878 RESID 138 (Y): CA 62.574 62.574 62.225 0.349 RESID 138 (Y): CB 37.730 37.730 38.225 -0.495 RESID 138 (Y): H 8.460 8.460 8.779 -0.319 RESID 139 (E): N 118.644 118.644 117.831 0.813 RESID 139 (E): HA 3.548 3.548 3.814 -0.266 RESID 139 (E): C 180.265 180.265 178.525 1.740 RESID 139 (E): CA 60.486 60.486 60.226 0.260 RESID 139 (E): CB 28.991 28.991 28.780 0.211 RESID 139 (E): H 8.136 8.136 8.926 -0.790 RESID 140 (E): N 120.030 120.030 116.863 3.167 RESID 140 (E): HA 3.888 3.888 4.123 -0.235 RESID 140 (E): C 179.627 179.627 178.162 1.465 RESID 140 (E): CA 58.677 58.677 58.104 0.573 RESID 140 (E): CB 29.727 29.727 29.044 0.683 RESID 140 (E): H 8.798 8.798 8.376 0.422 RESID 141 (F): N 123.154 123.154 122.231 0.923 RESID 141 (F): HA 3.697 3.697 3.766 -0.069 RESID 141 (F): C 176.952 176.952 176.890 0.062 RESID 141 (F): CA 62.052 62.052 61.371 0.681 RESID 141 (F): CB 40.131 40.131 39.100 1.031 RESID 141 (F): H 8.633 8.633 8.064 0.569 RESID 142 (V): N 120.046 120.046 115.400 4.646 RESID 142 (V): HA 2.956 2.956 3.606 -0.650 RESID 142 (V): C 179.627 179.627 177.830 1.797 RESID 142 (V): CA 67.243 67.243 65.053 2.190 RESID 142 (V): CB 31.140 31.140 30.725 0.415 RESID 142 (V): H 8.894 8.894 7.783 1.111 RESID 143 (Q): N 118.996 118.996 119.554 -0.558 RESID 143 (Q): HA 3.776 3.776 4.050 -0.274 RESID 143 (Q): C 178.443 178.443 178.109 0.334 RESID 143 (Q): CA 59.129 59.129 58.347 0.782 RESID 143 (Q): CB 27.743 27.743 28.590 -0.847 RESID 143 (Q): H 7.627 7.627 7.132 0.495 RESID 144 (M): N 116.361 116.361 118.442 -2.081 RESID 144 (M): HA 4.169 4.169 4.136 0.033 RESID 144 (M): C 178.418 178.418 176.236 2.182 RESID 144 (M): CA 56.137 56.137 57.504 -1.367 RESID 144 (M): CB 31.095 31.095 31.994 -0.899 RESID 144 (M): H 7.179 7.179 7.656 -0.477 RESID 145 (M): N 115.373 115.373 115.294 0.079 RESID 145 (M): HA 4.334 4.334 4.460 -0.126 RESID 145 (M): C 177.217 177.217 176.475 0.742 RESID 145 (M): CA 55.296 55.296 54.490 0.806 RESID 145 (M): CB 34.458 34.458 33.266 1.192 RESID 145 (M): H 7.776 7.776 7.204 0.572 RESID 146 (T): N 107.988 107.988 112.776 -4.788 RESID 146 (T): HA 4.239 4.239 4.435 -0.196 RESID 146 (T): C 175.378 175.378 174.694 0.684 RESID 146 (T): CA 61.625 61.625 61.694 -0.069 RESID 146 (T): CB 70.817 70.817 68.286 2.531 RESID 146 (T): H 7.736 7.736 7.523 0.213 RESID 147 (G): N 110.157 110.157 110.196 -0.039 RESID 147 (G): C 174.046 174.046 174.026 0.020 RESID 147 (G): CA 45.544 45.544 44.685 0.859 RESID 147 (G): H 7.793 7.793 7.668 0.125 RESID 150 (T): HA 4.239 4.239 4.408 -0.169 RESID 150 (T): C 174.397 174.397 174.835 -0.438 RESID 150 (T): CA 61.260 61.260 61.519 -0.259 RESID 150 (T): CB 70.358 70.358 69.983 0.376 RESID 151 (A): N 126.304 126.304 124.575 1.729 RESID 151 (A): HA 4.288 4.288 4.495 -0.207 RESID 151 (A): C 177.678 177.678 177.861 -0.183 RESID 151 (A): CA 52.148 52.148 52.204 -0.056 RESID 151 (A): CB 19.419 19.419 19.541 -0.122 RESID 151 (A): H 8.618 8.618 7.721 0.897 RESID 152 (A): N 123.861 123.861 121.020 2.841 RESID 152 (A): HA 4.118 4.118 4.380 -0.262 RESID 152 (A): C 178.823 178.823 178.189 0.634 RESID 152 (A): CA 53.494 53.494 51.544 1.950 RESID 152 (A): CB 18.757 18.757 18.356 0.401 RESID 152 (A): H 8.354 8.354 8.305 0.049 RESID 153 (G): N 109.984 109.984 107.251 2.733 RESID 153 (G): C 174.389 174.389 175.551 -1.162 RESID 153 (G): CA 45.131 45.131 47.183 -2.052 RESID 153 (G): H 9.028 9.028 8.202 0.826 RESID 154 (S): N 113.934 113.934 118.332 -4.398 RESID 154 (S): HA 4.255 4.255 3.980 0.275 RESID 154 (S): C 177.929 177.929 176.946 0.983 RESID 154 (S): CA 59.379 59.379 62.670 -3.291 RESID 154 (S): CB 64.090 64.090 62.487 1.603 RESID 154 (S): H 7.962 7.962 8.050 -0.088 RESID 155 (G): N 115.337 115.337 109.350 5.987 RESID 155 (G): C 175.891 175.891 175.545 0.346 RESID 155 (G): CA 47.646 47.646 46.680 0.966 RESID 155 (G): H 9.451 9.451 7.734 1.717 RESID 156 (W): N 119.600 119.600 122.082 -2.482 RESID 156 (W): HA 4.271 4.271 4.271 0.000 RESID 156 (W): C 178.947 178.947 178.883 0.064 RESID 156 (W): CA 60.164 60.164 60.261 -0.097 RESID 156 (W): CB 29.603 29.603 29.112 0.491 RESID 156 (W): H 8.542 8.542 7.382 1.160 RESID 157 (R): N 118.583 118.583 119.918 -1.335 RESID 157 (R): HA 3.982 3.982 4.110 -0.128 RESID 157 (R): C 177.894 177.894 178.624 -0.730 RESID 157 (R): CA 59.338 59.338 58.787 0.551 RESID 157 (R): CB 30.057 30.057 29.669 0.387 RESID 157 (R): H 7.747 7.747 8.537 -0.790 RESID 158 (K): N 117.033 117.033 120.243 -3.210 RESID 158 (K): HA 3.943 3.943 4.040 -0.097 RESID 158 (K): C 176.973 176.973 178.984 -2.011 RESID 158 (K): CA 60.374 60.374 60.424 -0.050 RESID 158 (K): CB 32.291 32.291 32.102 0.189 RESID 158 (K): H 7.529 7.529 8.018 -0.489 RESID 159 (I): N 116.553 116.553 120.462 -3.909 RESID 159 (I): HA 3.544 3.544 3.744 -0.200 RESID 159 (I): C 176.894 176.894 177.101 -0.207 RESID 159 (I): CA 65.516 65.516 65.212 0.304 RESID 159 (I): CB 37.804 37.804 38.046 -0.242 RESID 159 (I): H 7.348 7.348 8.187 -0.839 RESID 160 (K): N 119.278 119.278 120.154 -0.876 RESID 160 (K): HA 4.039 4.039 4.349 -0.310 RESID 160 (K): C 178.566 178.566 179.303 -0.737 RESID 160 (K): CA 60.374 60.374 59.848 0.526 RESID 160 (K): CB 32.818 32.818 32.580 0.238 RESID 160 (K): H 8.225 8.225 8.123 0.102 RESID 161 (L): N 117.056 117.056 119.425 -2.369 RESID 161 (L): HA 4.060 4.060 4.192 -0.132 RESID 161 (L): C 178.977 178.977 178.907 0.070 RESID 161 (L): CA 58.024 58.024 57.971 0.052 RESID 161 (L): CB 41.982 41.982 41.991 -0.009 RESID 161 (L): H 8.057 8.057 8.338 -0.281 RESID 162 (A): N 121.814 121.814 122.121 -0.307 RESID 162 (A): HA 4.092 4.092 4.425 -0.333 RESID 162 (A): C 178.374 178.374 179.763 -1.389 RESID 162 (A): CA 55.790 55.790 55.331 0.459 RESID 162 (A): CB 18.325 18.325 18.887 -0.562 RESID 162 (A): H 8.170 8.170 8.257 -0.087 RESID 163 (V): N 115.449 115.449 115.862 -0.413 RESID 163 (V): HA 3.618 3.618 3.823 -0.205 RESID 163 (V): C 178.362 178.362 177.625 0.737 RESID 163 (V): CA 66.272 66.272 66.259 0.013 RESID 163 (V): CB 32.037 32.037 31.777 0.260 RESID 163 (V): H 8.499 8.499 8.216 0.283 RESID 164 (R): N 115.775 115.775 118.683 -2.908 RESID 164 (R): HA 4.197 4.197 4.304 -0.107 RESID 164 (R): C 178.938 178.938 177.299 1.639 RESID 164 (R): CA 57.683 57.683 58.584 -0.901 RESID 164 (R): CB 29.834 29.834 30.168 -0.334 RESID 164 (R): H 8.165 8.165 8.177 -0.012 RESID 165 (G): N 105.570 105.570 106.831 -1.261 RESID 165 (G): C 173.134 173.134 175.342 -2.208 RESID 165 (G): CA 46.742 46.742 45.622 1.120 RESID 165 (G): H 8.455 8.455 7.979 0.476 RESID 166 (A): N 120.648 120.648 122.570 -1.922 RESID 166 (A): HA 4.342 4.342 4.509 -0.167 RESID 166 (A): C 176.155 176.155 177.307 -1.152 RESID 166 (A): CA 51.773 51.773 53.899 -2.126 RESID 166 (A): CB 19.478 19.478 19.304 0.174 RESID 166 (A): H 7.826 7.826 8.057 -0.231 RESID 167 (Q): N 117.315 117.315 118.349 -1.034 RESID 167 (Q): HA 4.277 4.277 4.485 -0.208 RESID 167 (Q): C 175.571 175.571 175.390 0.181 RESID 167 (Q): CA 55.927 55.927 54.395 1.532 RESID 167 (Q): CB 30.185 30.185 28.882 1.303 RESID 167 (Q): H 7.498 7.498 7.516 -0.018 RESID 168 (A): N 126.706 126.706 131.750 -5.044 RESID 168 (A): HA 4.279 4.279 4.025 0.254 RESID 168 (A): C 177.227 177.227 178.137 -0.910 RESID 168 (A): CA 52.066 52.066 54.631 -2.565 RESID 168 (A): CB 19.706 19.706 18.787 0.919 RESID 168 (A): H 8.534 8.534 8.683 -0.149 N HA C CA CB H RESID 10 (A): -2.466 0.166 1.762 0.235 -0.122 -0.127 RESID 11 (E): 1.009 0.194 0.571 0.654 0.452 -0.651 RESID 12 (F): 0.448 0.429 0.868 0.863 0.143 1.649 RESID 13 (K): 3.262 -0.050 0.070 0.537 -0.278 0.939 RESID 14 (E): 1.543 -0.072 0.816 0.274 0.366 -0.441 RESID 15 (A): -0.892 -0.012 -1.218 0.107 -0.244 0.063 RESID 16 (F): 1.463 0.083 0.651 1.992 -0.324 0.411 RESID 17 (S): -3.929 0.150 -1.339 -0.495 0.041 -0.335 RESID 18 (L): 3.255 -0.241 -0.672 0.347 -0.105 -0.418 RESID 19 (F): -3.268 ----- 0.866 -0.360 1.740 0.027 RESID 22 (D): ----- -0.131 ----- -1.661 -1.342 ----- RESID 23 (G): -1.950 ----- 0.275 1.284 ----- -0.340 RESID 24 (D): 0.608 -0.171 -0.287 0.416 -1.213 0.282 RESID 25 (G): 4.319 ----- 0.382 0.318 ----- 2.272 RESID 26 (T): -0.539 0.188 -0.117 -1.126 0.988 -0.016 RESID 27 (I): 2.498 0.014 0.436 2.305 1.781 1.285 RESID 28 (T): -5.019 -0.177 0.293 -1.415 1.510 -0.344 RESID 29 (T): -7.795 0.305 0.975 -0.337 -0.764 0.617 RESID 30 (K): -0.038 0.183 0.945 -0.534 0.676 0.066 RESID 31 (E): 2.186 0.170 0.788 -0.115 0.496 0.117 RESID 32 (L): 0.273 0.522 0.306 0.254 1.318 1.232 RESID 33 (G): -1.210 ----- -0.783 0.820 ----- 0.107 RESID 34 (T): -1.423 -0.004 0.287 0.226 0.390 0.006 RESID 35 (V): -0.354 -0.016 0.871 0.342 0.386 -0.853 RESID 36 (M): 2.027 ----- 0.411 2.386 0.268 0.235 RESID 37 (R): ----- ----- ----- 1.272 0.507 ----- RESID 38 (S): ----- -0.331 -0.354 1.447 -0.222 ----- RESID 39 (L): -1.184 -0.012 -0.529 0.563 0.509 -0.036 RESID 40 (G): -1.783 ----- 0.164 0.783 ----- 0.097 RESID 41 (Q): -1.769 ----- 0.082 ----- -0.951 0.502 RESID 43 (P): ----- 0.243 1.760 -0.407 0.193 ----- RESID 44 (T): -3.819 0.236 -0.637 1.507 -0.227 0.820 RESID 45 (E): -1.397 0.052 0.838 -0.646 -0.570 -0.203 RESID 46 (A): -0.721 -0.084 0.514 -0.263 -0.044 0.105 RESID 47 (E): -3.214 -0.054 1.014 -0.455 0.727 -0.126 RESID 48 (L): 0.475 0.209 -0.616 -0.658 1.248 0.067 RESID 49 (Q): 0.046 -0.111 -0.167 -0.317 -0.146 0.069 RESID 50 (D): 0.066 0.017 0.089 0.593 -0.079 -0.158 RESID 51 (M): -0.099 -0.101 0.382 1.037 0.866 -0.179 RESID 52 (I): 0.466 -0.250 -0.809 0.823 0.530 -0.537 RESID 53 (N): 1.365 -0.098 1.342 0.743 -0.733 0.401 RESID 54 (E): -0.488 -0.327 -0.045 1.540 -0.316 -0.397 RESID 55 (V): -2.370 0.071 1.726 -0.310 0.228 -0.362 RESID 56 (D): 2.554 -0.275 0.459 -0.016 -2.487 0.107 RESID 57 (A): -24.676 -0.059 0.516 0.636 0.253 -0.183 RESID 58 (D): -6.220 0.039 0.582 -2.040 -1.260 -0.028 RESID 59 (G): 0.831 ----- 0.027 2.062 ----- -0.774 RESID 60 (N): ----- -0.100 ----- ----- ----- ----- RESID 61 (G): 3.071 ----- 0.433 0.559 ----- 1.914 RESID 62 (T): -3.067 -0.286 -0.575 -0.372 0.111 0.326 RESID 63 (I): -2.300 0.565 -0.567 -1.286 0.556 0.063 RESID 64 (D): 0.818 0.547 -1.704 -1.040 -0.456 -0.116 RESID 65 (F): -1.393 -0.501 -2.338 0.304 -1.492 0.242 RESID 66 (P): ----- -0.231 1.510 1.150 -0.657 ----- RESID 67 (E): -1.142 ----- -0.036 -1.116 0.336 -0.585 RESID 68 (F): 3.590 -0.193 0.187 0.332 1.026 1.343 RESID 69 (L): 0.227 -0.109 0.057 0.098 0.393 0.782 RESID 70 (T): 3.785 0.633 -0.693 0.712 -0.458 -0.699 RESID 71 (M): -0.676 -0.192 0.366 0.135 1.374 -0.062 RESID 72 (M): -1.085 -0.044 -0.072 -1.498 -0.267 0.575 RESID 73 (A): 2.643 0.087 0.815 0.469 0.157 0.100 RESID 74 (R): -3.005 0.028 -0.434 -0.728 0.056 -0.512 RESID 75 (K): -0.405 -0.067 0.011 -0.801 -0.187 -0.201 RESID 76 (M): -2.923 ----- ----- ----- ----- 0.296 RESID 78 (D): ----- 0.106 -0.245 -0.458 0.993 ----- RESID 79 (T): -3.420 0.269 -0.388 -2.939 0.549 0.147 RESID 80 (D): 2.504 0.026 0.186 -0.576 0.728 0.003 RESID 81 (S): -1.904 -0.620 -0.058 -0.280 0.249 -0.216 RESID 82 (E): 2.086 0.046 -0.001 -0.670 0.072 -0.129 RESID 83 (E): 0.728 -0.061 -0.174 0.179 0.644 -0.717 RESID 84 (E): -1.718 0.057 0.497 0.852 -0.089 0.170 RESID 85 (I): -1.058 -0.031 -0.678 -0.083 -0.418 -0.405 RESID 86 (R): 3.082 0.027 0.176 0.478 0.154 0.239 RESID 87 (E): -0.491 0.160 -0.201 -0.201 0.399 0.061 RESID 88 (A): -1.874 0.262 -0.529 -0.209 -0.463 -0.164 RESID 89 (F): -1.090 ----- -1.335 2.280 0.275 0.543 RESID 90 (R): -3.008 0.563 1.007 0.663 -0.463 0.132 RESID 91 (V): 1.970 -0.221 0.901 0.281 -0.238 -0.050 RESID 92 (F): 2.243 0.015 1.361 -0.872 -0.388 0.303 RESID 93 (D): -0.633 -0.489 0.142 -1.421 -1.931 0.421 RESID 94 (K): 0.486 ----- 1.022 1.426 -1.455 -0.861 RESID 95 (D): -2.030 ----- 1.101 -1.232 -2.367 0.245 RESID 96 (G): -0.837 ----- -0.203 1.472 ----- -0.007 RESID 97 (N): -0.144 -0.032 -0.752 -0.093 -1.343 -0.082 RESID 98 (G): 4.761 ----- -0.221 0.012 ----- 1.597 RESID 99 (Y): -1.860 -0.228 0.175 -0.670 0.838 -1.023 RESID 100 (I): 5.013 -0.084 -0.434 0.743 -2.261 1.380 RESID 101 (S): 1.438 -0.900 -0.018 -0.831 1.480 0.668 RESID 102 (A): -2.508 -0.165 0.795 0.772 -0.367 0.279 RESID 103 (A): -2.266 0.346 1.934 0.285 0.121 0.053 RESID 104 (E): 0.228 -0.074 0.563 -0.321 -0.180 -0.086 RESID 105 (L): 2.359 0.017 0.111 -0.176 0.270 0.533 RESID 106 (R): 0.886 -0.127 0.201 0.687 0.734 0.458 RESID 107 (H): 0.697 -0.258 -0.826 2.216 1.026 -0.450 RESID 108 (V): -3.452 -0.360 -0.510 -0.168 -0.594 -0.437 RESID 109 (M): -2.501 ----- 1.247 -1.981 -3.787 -0.302 RESID 110 (T): 0.393 -0.069 1.005 -0.185 0.095 0.289 RESID 111 (N): 3.307 -0.080 0.005 0.140 -1.144 -0.368 RESID 112 (L): 2.450 0.109 -0.658 -0.584 -0.008 0.338 RESID 113 (G): 1.121 ----- 0.408 0.737 ----- 0.015 RESID 114 (E): -2.036 0.006 -0.918 -0.400 1.282 0.233 RESID 115 (K): -2.794 0.139 -0.566 -1.561 -0.473 0.225 RESID 116 (L): 3.308 -0.068 2.647 1.825 -0.280 -0.162 RESID 117 (T): 1.295 0.199 0.542 0.970 -0.534 1.022 RESID 118 (D): -1.912 -0.172 ----- ----- ----- 0.139 RESID 119 (E): 1.962 ----- 0.305 -1.011 -0.396 1.227 RESID 120 (E): 0.374 -0.011 1.523 -0.208 1.497 0.045 RESID 121 (V): 2.181 -0.050 -0.617 0.950 -0.131 0.685 RESID 122 (D): 1.910 0.029 0.793 0.406 -0.508 -0.055 RESID 123 (E): -0.836 -0.045 -0.079 0.383 0.074 0.213 RESID 124 (M): 1.917 ----- 2.164 1.418 1.077 -0.324 RESID 125 (I): ----- -0.273 -1.007 0.239 -1.216 ----- RESID 126 (R): -0.292 ----- 0.852 1.037 -0.127 0.452 RESID 127 (E): ----- -0.316 ----- 0.653 0.658 ----- RESID 128 (A): -2.385 0.256 1.001 -0.953 3.028 -0.832 RESID 129 (D): -0.223 -0.773 -0.362 2.014 -0.463 0.327 RESID 130 (I): 3.093 0.009 0.310 -0.319 0.420 0.255 RESID 131 (D): -0.718 -0.021 1.086 -1.087 -0.756 0.037 RESID 132 (G): -0.425 ----- 0.551 1.682 ----- -0.257 RESID 133 (D): 0.847 -0.082 -0.029 1.075 -0.220 0.163 RESID 134 (G): 4.633 ----- -0.801 0.400 ----- 2.371 RESID 135 (Q): -2.993 -0.246 -0.414 -0.656 -0.681 -0.390 RESID 136 (V): -0.704 0.569 0.267 0.207 0.869 0.066 RESID 137 (N): 3.160 ----- -1.079 0.049 -2.860 0.616 RESID 138 (Y): -5.969 -0.609 -0.878 0.349 -0.495 -0.319 RESID 139 (E): 0.813 -0.266 1.740 0.260 0.211 -0.790 RESID 140 (E): 3.167 -0.235 1.465 0.573 0.683 0.422 RESID 141 (F): 0.923 -0.069 0.062 0.681 1.031 0.569 RESID 142 (V): 4.646 -0.650 1.797 2.190 0.415 1.111 RESID 143 (Q): -0.558 -0.274 0.334 0.782 -0.847 0.495 RESID 144 (M): -2.081 0.033 2.182 -1.367 -0.899 -0.477 RESID 145 (M): 0.079 -0.126 0.742 0.806 1.192 0.572 RESID 146 (T): -4.788 -0.196 0.684 -0.069 2.531 0.213 RESID 147 (G): -0.039 ----- 0.020 0.859 ----- 0.125 RESID 150 (T): ----- -0.169 -0.438 -0.259 0.376 ----- RESID 151 (A): 1.729 -0.207 -0.183 -0.056 -0.122 0.897 RESID 152 (A): 2.841 -0.262 0.634 1.950 0.401 0.049 RESID 153 (G): 2.733 ----- -1.162 -2.052 ----- 0.826 RESID 154 (S): -4.398 0.275 0.983 -3.291 1.603 -0.088 RESID 155 (G): 5.987 ----- 0.346 0.966 ----- 1.717 RESID 156 (W): -2.482 0.000 0.064 -0.097 0.491 1.160 RESID 157 (R): -1.335 -0.128 -0.730 0.551 0.387 -0.790 RESID 158 (K): -3.210 -0.097 -2.011 -0.050 0.189 -0.489 RESID 159 (I): -3.909 -0.200 -0.207 0.304 -0.242 -0.839 RESID 160 (K): -0.876 -0.310 -0.737 0.526 0.238 0.102 RESID 161 (L): -2.369 -0.132 0.070 0.052 -0.009 -0.281 RESID 162 (A): -0.307 -0.333 -1.389 0.459 -0.562 -0.087 RESID 163 (V): -0.413 -0.205 0.737 0.013 0.260 0.283 RESID 164 (R): -2.908 -0.107 1.639 -0.901 -0.334 -0.012 RESID 165 (G): -1.261 ----- -2.208 1.120 ----- 0.476 RESID 166 (A): -1.922 -0.167 -1.152 -2.126 0.174 -0.231 RESID 167 (Q): -1.034 -0.208 0.181 1.532 1.303 -0.018 RESID 168 (A): -5.044 0.254 -0.910 -2.565 0.919 -0.149 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 144 Average Difference: 0.421 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 137 Average Difference: 0.007 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 148 Average Difference: -0.165 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 150 Average Difference: -0.154 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 136 Average Difference: -0.034 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 144 Average Difference: -0.145 +/- 0.613 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (I): N 116.733 116.733 121.738 -5.005 RESID 9 (I): HA 3.757 3.757 3.869 -0.112 RESID 9 (I): C 177.828 177.828 177.067 0.761 RESID 9 (I): CA 65.604 65.604 62.784 2.820 RESID 9 (I): CB 37.598 37.598 37.313 0.285 RESID 9 (I): H 7.366 7.366 8.137 -0.771 RESID 10 (A): N 121.080 121.080 122.721 -1.641 RESID 10 (A): HA 4.075 4.075 3.961 0.114 RESID 10 (A): C 180.921 180.921 179.409 1.512 RESID 10 (A): CA 55.603 55.603 55.224 0.379 RESID 10 (A): CB 17.984 17.984 17.747 0.237 RESID 10 (A): H 8.039 8.039 8.341 -0.302 RESID 11 (E): N 119.580 119.580 119.142 0.438 RESID 11 (E): HA 4.089 4.089 3.822 0.267 RESID 11 (E): C 179.561 179.561 178.823 0.738 RESID 11 (E): CA 59.885 59.885 59.450 0.435 RESID 11 (E): CB 29.463 29.463 29.214 0.249 RESID 11 (E): H 7.741 7.741 7.576 0.165 RESID 12 (F): N 118.509 118.509 117.388 1.121 RESID 12 (F): HA 4.826 4.826 4.284 0.542 RESID 12 (F): C 179.000 179.000 178.350 0.650 RESID 12 (F): CA 60.164 60.164 59.190 0.974 RESID 12 (F): CB 38.110 38.110 37.856 0.254 RESID 12 (F): H 8.470 8.470 7.051 1.419 RESID 13 (K): N 123.523 123.523 120.189 3.334 RESID 13 (K): HA 4.026 4.026 4.102 -0.076 RESID 13 (K): C 179.260 179.260 179.385 -0.125 RESID 13 (K): CA 60.164 60.164 59.688 0.476 RESID 13 (K): CB 31.833 31.833 32.226 -0.393 RESID 13 (K): H 9.171 9.171 8.534 0.637 RESID 14 (E): N 120.415 120.415 118.526 1.889 RESID 14 (E): HA 4.095 4.095 4.124 -0.029 RESID 14 (E): C 179.851 179.851 178.947 0.904 RESID 14 (E): CA 59.586 59.586 59.291 0.295 RESID 14 (E): CB 29.561 29.561 29.503 0.059 RESID 14 (E): H 7.822 7.822 8.216 -0.394 RESID 15 (A): N 122.143 122.143 122.302 -0.159 RESID 15 (A): HA 4.130 4.130 4.142 -0.012 RESID 15 (A): C 178.222 178.222 179.729 -1.507 RESID 15 (A): CA 55.190 55.190 55.015 0.175 RESID 15 (A): CB 18.502 18.502 18.638 -0.136 RESID 15 (A): H 8.244 8.244 8.282 -0.038 RESID 16 (F): N 119.809 119.809 117.736 2.073 RESID 16 (F): HA 4.012 4.012 4.434 -0.422 RESID 16 (F): C 177.444 177.444 176.745 0.699 RESID 16 (F): CA 62.064 62.064 59.358 2.706 RESID 16 (F): CB 39.432 39.432 40.222 -0.790 RESID 16 (F): H 8.891 8.891 8.423 0.468 RESID 17 (S): N 112.631 112.631 117.174 -4.543 RESID 17 (S): HA 4.034 4.034 4.085 -0.051 RESID 17 (S): C 174.675 174.675 176.039 -1.364 RESID 17 (S): CA 61.507 61.507 61.632 -0.124 RESID 17 (S): CB 63.414 63.414 63.348 0.066 RESID 17 (S): H 7.910 7.910 8.174 -0.264 RESID 18 (L): N 120.614 120.614 117.558 3.056 RESID 18 (L): HA 4.012 4.012 4.561 -0.549 RESID 18 (L): C 177.366 177.366 177.840 -0.474 RESID 18 (L): CA 57.386 57.386 56.952 0.434 RESID 18 (L): CB 41.595 41.595 42.261 -0.666 RESID 18 (L): H 7.423 7.423 7.872 -0.449 RESID 19 (F): N 114.602 114.602 117.649 -3.047 RESID 19 (F): C 176.961 176.961 176.360 0.601 RESID 19 (F): CA 59.484 59.484 59.977 -0.493 RESID 19 (F): CB 40.769 40.769 38.716 2.053 RESID 19 (F): H 7.254 7.254 7.397 -0.143 RESID 22 (D): HA 4.575 4.575 4.657 -0.082 RESID 22 (D): CA 52.648 52.648 53.458 -0.810 RESID 22 (D): CB 40.010 40.010 40.998 -0.988 RESID 23 (G): N 108.244 108.244 109.666 -1.422 RESID 23 (G): C 175.188 175.188 175.263 -0.075 RESID 23 (G): CA 47.403 47.403 45.980 1.423 RESID 23 (G): H 7.555 7.555 7.793 -0.238 RESID 24 (D): N 120.667 120.667 118.736 1.931 RESID 24 (D): HA 4.469 4.469 4.556 -0.087 RESID 24 (D): C 177.457 177.457 177.636 -0.179 RESID 24 (D): CA 53.792 53.792 53.760 0.032 RESID 24 (D): CB 40.516 40.516 41.108 -0.592 RESID 24 (D): H 8.397 8.397 7.998 0.399 RESID 25 (G): N 112.989 112.989 108.270 4.719 RESID 25 (G): C 173.639 173.639 173.544 0.095 RESID 25 (G): CA 45.501 45.501 45.214 0.287 RESID 25 (G): H 10.592 10.592 8.126 2.466 RESID 26 (T): N 112.948 112.948 113.273 -0.325 RESID 26 (T): HA 5.282 5.282 5.127 0.155 RESID 26 (T): C 172.853 172.853 171.933 0.920 RESID 26 (T): CA 59.817 59.817 61.908 -2.091 RESID 26 (T): CB 72.465 72.465 70.822 1.643 RESID 26 (T): H 8.121 8.121 8.124 -0.003 RESID 27 (I): N 127.195 127.195 121.848 5.347 RESID 27 (I): HA 4.913 4.913 4.831 0.082 RESID 27 (I): C 176.091 176.091 175.048 1.043 RESID 27 (I): CA 60.765 60.765 59.887 0.878 RESID 27 (I): CB 39.705 39.705 41.878 -2.173 RESID 27 (I): H 9.867 9.867 8.469 1.398 RESID 28 (T): N 116.655 116.655 120.282 -3.627 RESID 28 (T): HA 4.790 4.790 4.795 -0.005 RESID 28 (T): C 176.696 176.696 176.346 0.350 RESID 28 (T): CA 59.590 59.590 60.465 -0.875 RESID 28 (T): CB 72.457 72.457 70.874 1.583 RESID 28 (T): H 8.457 8.457 8.376 0.081 RESID 29 (T): N 111.878 111.878 118.190 -6.312 RESID 29 (T): HA 4.188 4.188 3.859 0.329 RESID 29 (T): C 177.399 177.399 176.266 1.133 RESID 29 (T): CA 66.386 66.386 66.273 0.113 RESID 29 (T): CB 67.726 67.726 68.561 -0.835 RESID 29 (T): H 9.211 9.211 8.966 0.245 RESID 30 (K): N 121.140 121.140 119.999 1.141 RESID 30 (K): HA 4.077 4.077 3.893 0.184 RESID 30 (K): C 179.793 179.793 178.736 1.057 RESID 30 (K): CA 59.292 59.292 59.162 0.130 RESID 30 (K): CB 32.447 32.447 31.833 0.614 RESID 30 (K): H 7.580 7.580 7.663 -0.083 RESID 31 (E): N 121.865 121.865 120.237 1.628 RESID 31 (E): HA 3.994 3.994 3.877 0.117 RESID 31 (E): C 179.355 179.355 178.767 0.588 RESID 31 (E): CA 59.633 59.633 59.435 0.198 RESID 31 (E): CB 29.852 29.852 29.159 0.693 RESID 31 (E): H 7.708 7.708 8.296 -0.588 RESID 32 (L): N 120.597 120.597 117.027 3.570 RESID 32 (L): HA 4.116 4.116 3.655 0.461 RESID 32 (L): C 178.885 178.885 178.734 0.151 RESID 32 (L): CA 58.361 58.361 57.956 0.405 RESID 32 (L): CB 43.036 43.036 40.708 2.329 RESID 32 (L): H 8.688 8.688 7.589 1.099 RESID 33 (G): N 104.837 104.837 107.601 -2.764 RESID 33 (G): C 175.123 175.123 175.921 -0.798 RESID 33 (G): CA 48.247 48.247 47.688 0.559 RESID 33 (G): H 8.694 8.694 8.484 0.210 RESID 34 (T): N 117.631 117.631 118.821 -1.190 RESID 34 (T): HA 3.899 3.899 3.956 -0.057 RESID 34 (T): C 176.951 176.951 176.784 0.167 RESID 34 (T): CA 67.234 67.234 67.226 0.008 RESID 34 (T): CB 68.863 68.863 68.491 0.372 RESID 34 (T): H 7.960 7.960 7.903 0.057 RESID 35 (V): N 121.659 121.659 122.092 -0.433 RESID 35 (V): HA 3.517 3.517 3.439 0.078 RESID 35 (V): C 178.265 178.265 177.060 1.205 RESID 35 (V): CA 66.675 66.675 66.834 -0.159 RESID 35 (V): CB 31.293 31.293 31.230 0.062 RESID 35 (V): H 7.358 7.358 7.817 -0.459 RESID 36 (M): N 117.456 117.456 115.125 2.331 RESID 36 (M): C 179.088 179.088 178.784 0.304 RESID 36 (M): CA 60.477 60.477 56.200 4.277 RESID 36 (M): CB 32.443 32.443 31.730 0.713 RESID 36 (M): H 8.194 8.194 8.020 0.174 RESID 37 (R): CA 59.147 59.147 58.923 0.224 RESID 37 (R): CB 30.350 30.350 29.009 1.341 RESID 38 (S): HA 4.085 4.085 4.255 -0.170 RESID 38 (S): C 173.788 173.788 174.995 -1.207 RESID 38 (S): CA 61.617 61.617 61.748 -0.131 RESID 38 (S): CB 62.943 62.943 63.056 -0.113 RESID 39 (L): N 119.003 119.003 117.792 1.211 RESID 39 (L): HA 4.494 4.494 4.395 0.099 RESID 39 (L): C 176.470 176.470 176.931 -0.461 RESID 39 (L): CA 53.679 53.679 53.472 0.207 RESID 39 (L): CB 41.514 41.514 39.927 1.587 RESID 39 (L): H 7.230 7.230 7.497 -0.267 RESID 40 (G): N 105.026 105.026 105.549 -0.523 RESID 40 (G): C 174.322 174.322 175.248 -0.926 RESID 40 (G): CA 46.215 46.215 44.959 1.256 RESID 40 (G): H 7.698 7.698 7.912 -0.214 RESID 41 (Q): N 117.929 117.929 120.037 -2.108 RESID 41 (Q): C 174.557 174.557 175.102 -0.545 RESID 41 (Q): CB 30.844 30.844 29.581 1.263 RESID 41 (Q): H 7.866 7.866 7.957 -0.091 RESID 43 (P): HA 4.736 4.736 4.574 0.162 RESID 43 (P): C 177.805 177.805 176.180 1.625 RESID 43 (P): CA 62.505 62.505 62.721 -0.216 RESID 43 (P): CB 32.162 32.162 32.461 -0.299 RESID 44 (T): N 113.167 113.167 113.675 -0.508 RESID 44 (T): HA 4.684 4.684 4.491 0.193 RESID 44 (T): C 175.139 175.139 175.621 -0.482 RESID 44 (T): CA 60.556 60.556 59.350 1.206 RESID 44 (T): CB 71.064 71.064 70.923 0.141 RESID 44 (T): H 8.798 8.798 7.703 1.095 RESID 45 (E): N 120.673 120.673 120.822 -0.149 RESID 45 (E): HA 3.991 3.991 3.870 0.121 RESID 45 (E): C 178.940 178.940 178.617 0.323 RESID 45 (E): CA 59.901 59.901 60.694 -0.793 RESID 45 (E): CB 29.029 29.029 29.335 -0.306 RESID 45 (E): H 8.812 8.812 9.019 -0.207 RESID 46 (A): N 120.576 120.576 120.366 0.210 RESID 46 (A): HA 3.967 3.967 4.061 -0.094 RESID 46 (A): C 180.290 180.290 179.806 0.484 RESID 46 (A): CA 54.919 54.919 54.952 -0.033 RESID 46 (A): CB 18.161 18.161 18.342 -0.181 RESID 46 (A): H 8.276 8.276 8.244 0.032 RESID 47 (E): N 116.104 116.104 119.015 -2.911 RESID 47 (E): HA 4.000 4.000 4.020 -0.020 RESID 47 (E): C 180.224 180.224 179.022 1.202 RESID 47 (E): CA 58.931 58.931 59.041 -0.110 RESID 47 (E): CB 29.989 29.989 29.274 0.715 RESID 47 (E): H 7.425 7.425 7.688 -0.263 RESID 48 (L): N 120.425 120.425 119.777 0.648 RESID 48 (L): HA 4.050 4.050 3.837 0.213 RESID 48 (L): C 178.551 178.551 179.049 -0.498 RESID 48 (L): CA 57.839 57.839 58.395 -0.555 RESID 48 (L): CB 42.569 42.569 41.229 1.340 RESID 48 (L): H 8.121 8.121 8.088 0.033 RESID 49 (Q): N 118.372 118.372 118.348 0.024 RESID 49 (Q): HA 3.762 3.762 3.863 -0.101 RESID 49 (Q): C 178.567 178.567 178.330 0.237 RESID 49 (Q): CA 58.863 58.863 59.172 -0.309 RESID 49 (Q): CB 28.242 28.242 28.365 -0.123 RESID 49 (Q): H 8.302 8.302 8.191 0.111 RESID 50 (D): N 119.992 119.992 120.513 -0.521 RESID 50 (D): HA 4.360 4.360 4.364 -0.004 RESID 50 (D): C 178.600 178.600 178.613 -0.013 RESID 50 (D): CA 57.703 57.703 57.479 0.224 RESID 50 (D): CB 40.467 40.467 41.098 -0.631 RESID 50 (D): H 8.150 8.150 8.058 0.092 RESID 51 (M): N 119.238 119.238 118.988 0.250 RESID 51 (M): HA 3.981 3.981 4.086 -0.105 RESID 51 (M): C 179.006 179.006 179.174 -0.168 RESID 51 (M): CA 59.443 59.443 58.076 1.367 RESID 51 (M): CB 33.380 33.380 31.655 1.725 RESID 51 (M): H 7.844 7.844 8.140 -0.296 RESID 52 (I): N 118.161 118.161 118.945 -0.784 RESID 52 (I): HA 3.478 3.478 3.643 -0.165 RESID 52 (I): C 177.847 177.847 178.849 -1.002 RESID 52 (I): CA 64.995 64.995 64.507 0.488 RESID 52 (I): CB 37.123 37.123 36.479 0.644 RESID 52 (I): H 7.686 7.686 8.390 -0.704 RESID 53 (N): N 117.884 117.884 117.484 0.400 RESID 53 (N): HA 4.365 4.365 4.444 -0.079 RESID 53 (N): C 177.515 177.515 177.496 0.019 RESID 53 (N): CA 56.207 56.207 55.851 0.356 RESID 53 (N): CB 38.078 38.078 38.488 -0.410 RESID 53 (N): H 8.713 8.713 8.279 0.434 RESID 54 (E): N 116.178 116.178 118.588 -2.410 RESID 54 (E): HA 3.989 3.989 4.298 -0.309 RESID 54 (E): C 177.557 177.557 177.255 0.302 RESID 54 (E): CA 58.990 58.990 57.827 1.163 RESID 54 (E): CB 30.463 30.463 30.382 0.081 RESID 54 (E): H 7.530 7.530 8.043 -0.513 RESID 55 (V): N 107.164 107.164 112.990 -5.826 RESID 55 (V): HA 4.522 4.522 4.322 0.200 RESID 55 (V): C 175.602 175.602 174.409 1.193 RESID 55 (V): CA 60.352 60.352 61.194 -0.842 RESID 55 (V): CB 32.603 32.603 32.691 -0.088 RESID 55 (V): H 7.175 7.175 7.541 -0.366 RESID 56 (D): N 122.126 122.126 119.919 2.207 RESID 56 (D): HA 4.599 4.599 5.260 -0.661 RESID 56 (D): C 176.182 176.182 175.823 0.359 RESID 56 (D): CA 53.806 53.806 52.584 1.222 RESID 56 (D): CB 40.270 40.270 43.084 -2.814 RESID 56 (D): H 7.569 7.569 7.358 0.211 RESID 57 (A): N 103.782 103.782 128.805 -25.023 RESID 57 (A): HA 4.180 4.180 4.377 -0.197 RESID 57 (A): C 178.584 178.584 177.985 0.599 RESID 57 (A): CA 54.344 54.344 53.128 1.216 RESID 57 (A): CB 19.524 19.524 19.578 -0.054 RESID 57 (A): H 8.515 8.515 8.508 0.007 RESID 58 (D): N 113.602 113.602 120.198 -6.596 RESID 58 (D): HA 4.586 4.586 4.546 0.040 RESID 58 (D): C 177.756 177.756 177.298 0.458 RESID 58 (D): CA 52.762 52.762 54.808 -2.046 RESID 58 (D): CB 39.678 39.678 41.150 -1.472 RESID 58 (D): H 8.130 8.130 8.100 0.030 RESID 59 (G): N 109.195 109.195 107.792 1.403 RESID 59 (G): C 175.139 175.139 174.517 0.622 RESID 59 (G): CA 47.264 47.264 45.113 2.151 RESID 59 (G): H 7.694 7.694 8.750 -1.056 RESID 60 (N): HA 4.605 4.605 4.817 -0.212 RESID 61 (G): N 113.316 113.316 109.631 3.685 RESID 61 (G): C 173.234 173.234 173.130 0.104 RESID 61 (G): CA 45.698 45.698 46.358 -0.660 RESID 61 (G): H 10.633 10.633 8.451 2.182 RESID 62 (T): N 108.892 108.892 109.473 -0.581 RESID 62 (T): HA 4.736 4.736 4.947 -0.211 RESID 62 (T): C 173.091 173.091 173.344 -0.253 RESID 62 (T): CA 59.617 59.617 59.807 -0.190 RESID 62 (T): CB 72.004 72.004 72.419 -0.415 RESID 62 (T): H 7.673 7.673 7.725 -0.052 RESID 63 (I): N 123.324 123.324 123.059 0.265 RESID 63 (I): HA 5.129 5.129 4.747 0.382 RESID 63 (I): C 175.652 175.652 175.283 0.369 RESID 63 (I): CA 60.486 60.486 60.545 -0.059 RESID 63 (I): CB 39.957 39.957 40.738 -0.781 RESID 63 (I): H 8.907 8.907 8.779 0.128 RESID 64 (D): N 128.253 128.253 126.467 1.786 RESID 64 (D): HA 5.321 5.321 5.003 0.318 RESID 64 (D): C 176.431 176.431 177.448 -1.017 RESID 64 (D): CA 52.331 52.331 53.226 -0.895 RESID 64 (D): CB 42.053 42.053 42.818 -0.765 RESID 64 (D): H 8.864 8.864 8.979 -0.115 RESID 65 (F): N 118.583 118.583 119.806 -1.223 RESID 65 (F): HA 3.860 3.860 4.395 -0.535 RESID 65 (F): C 173.458 173.458 175.042 -1.584 RESID 65 (F): CA 63.799 63.799 63.615 0.184 RESID 65 (F): CB 35.880 35.880 37.259 -1.379 RESID 65 (F): H 8.962 8.962 9.011 -0.050 RESID 66 (P): HA 4.118 4.118 4.320 -0.202 RESID 66 (P): C 180.038 180.038 178.503 1.535 RESID 66 (P): CA 66.690 66.690 65.522 1.167 RESID 66 (P): CB 30.677 30.677 31.096 -0.419 RESID 67 (E): N 118.402 118.402 119.141 -0.739 RESID 67 (E): C 178.737 178.737 178.690 0.047 RESID 67 (E): CA 59.008 59.008 59.858 -0.850 RESID 67 (E): CB 29.685 29.685 29.215 0.470 RESID 67 (E): H 7.953 7.953 8.628 -0.675 RESID 68 (F): N 123.421 123.421 120.091 3.330 RESID 68 (F): HA 3.972 3.972 4.160 -0.188 RESID 68 (F): C 177.184 177.184 177.207 -0.023 RESID 68 (F): CA 61.338 61.338 60.252 1.086 RESID 68 (F): CB 39.969 39.969 38.842 1.127 RESID 68 (F): H 8.928 8.928 7.564 1.364 RESID 69 (L): N 119.284 119.284 118.054 1.230 RESID 69 (L): HA 3.335 3.335 3.205 0.130 RESID 69 (L): C 178.987 178.987 178.769 0.218 RESID 69 (L): CA 57.862 57.862 57.782 0.080 RESID 69 (L): CB 40.832 40.832 40.420 0.412 RESID 69 (L): H 8.374 8.374 7.415 0.959 RESID 70 (T): N 116.017 116.017 114.976 1.041 RESID 70 (T): HA 4.338 4.338 3.781 0.557 RESID 70 (T): C 176.169 176.169 176.702 -0.533 RESID 70 (T): CA 66.700 66.700 66.309 0.391 RESID 70 (T): CB 68.379 68.379 68.421 -0.043 RESID 70 (T): H 7.493 7.493 8.258 -0.765 RESID 71 (M): N 121.915 121.915 121.605 0.310 RESID 71 (M): HA 3.718 3.718 3.976 -0.258 RESID 71 (M): C 178.190 178.190 177.834 0.356 RESID 71 (M): CA 59.335 59.335 58.206 1.129 RESID 71 (M): CB 33.894 33.894 32.189 1.705 RESID 71 (M): H 7.924 7.924 7.938 -0.014 RESID 72 (M): N 116.973 116.973 118.039 -1.066 RESID 72 (M): HA 3.968 3.968 3.951 0.017 RESID 72 (M): C 178.211 178.211 178.479 -0.268 RESID 72 (M): CA 56.059 56.059 59.214 -3.155 RESID 72 (M): CB 31.639 31.639 32.309 -0.670 RESID 72 (M): H 8.276 8.276 8.027 0.249 RESID 73 (A): N 122.499 122.499 121.030 1.469 RESID 73 (A): HA 3.950 3.950 3.963 -0.013 RESID 73 (A): C 180.231 180.231 179.552 0.679 RESID 73 (A): CA 54.953 54.953 54.957 -0.004 RESID 73 (A): CB 18.032 18.032 17.645 0.386 RESID 73 (A): H 8.240 8.240 8.360 -0.120 RESID 74 (R): N 116.098 116.098 118.762 -2.664 RESID 74 (R): HA 3.992 3.992 4.029 -0.037 RESID 74 (R): C 178.567 178.567 178.594 -0.027 RESID 74 (R): CA 58.825 58.825 58.950 -0.125 RESID 74 (R): CB 30.075 30.075 30.148 -0.073 RESID 74 (R): H 7.420 7.420 7.732 -0.312 RESID 75 (K): N 119.046 119.046 119.884 -0.838 RESID 75 (K): HA 4.043 4.043 4.127 -0.084 RESID 75 (K): C 179.045 179.045 178.604 0.441 RESID 75 (K): CA 57.889 57.889 57.670 0.219 RESID 75 (K): CB 31.766 31.766 31.785 -0.019 RESID 75 (K): H 7.862 7.862 8.184 -0.322 RESID 76 (M): N 116.772 116.772 119.803 -3.031 RESID 76 (M): H 8.099 8.099 8.280 -0.181 RESID 78 (D): HA 4.634 4.634 4.598 0.036 RESID 78 (D): C 176.395 176.395 176.542 -0.147 RESID 78 (D): CA 54.644 54.644 54.766 -0.122 RESID 78 (D): CB 41.474 41.474 42.121 -0.647 RESID 79 (T): N 113.904 113.904 115.624 -1.720 RESID 79 (T): HA 4.215 4.215 4.371 -0.156 RESID 79 (T): C 174.204 174.204 174.257 -0.053 RESID 79 (T): CA 62.264 62.264 63.059 -0.795 RESID 79 (T): CB 69.884 69.884 69.928 -0.044 RESID 79 (T): H 8.039 8.039 8.108 -0.069 RESID 80 (D): N 123.572 123.572 122.784 0.788 RESID 80 (D): HA 4.720 4.720 4.607 0.113 RESID 80 (D): C 176.221 176.221 176.614 -0.393 RESID 80 (D): CA 54.315 54.315 54.675 -0.360 RESID 80 (D): CB 41.427 41.427 41.329 0.098 RESID 80 (D): H 8.441 8.441 8.035 0.406 RESID 81 (S): N 117.879 117.879 117.340 0.539 RESID 81 (S): HA 3.925 3.925 4.817 -0.892 RESID 81 (S): C 175.264 175.264 175.775 -0.511 RESID 81 (S): CA 58.860 58.860 60.011 -1.151 RESID 81 (S): CB 63.790 63.790 63.813 -0.023 RESID 81 (S): H 8.503 8.503 8.576 -0.073 RESID 82 (E): N 123.206 123.206 121.762 1.444 RESID 82 (E): HA 4.058 4.058 4.068 -0.010 RESID 82 (E): C 178.378 178.378 178.845 -0.467 RESID 82 (E): CA 59.586 59.586 60.070 -0.484 RESID 82 (E): CB 29.603 29.603 29.282 0.321 RESID 82 (E): H 8.563 8.563 8.782 -0.219 RESID 83 (E): N 119.262 119.262 118.386 0.876 RESID 83 (E): HA 3.957 3.957 3.974 -0.017 RESID 83 (E): C 178.606 178.606 179.046 -0.440 RESID 83 (E): CA 59.669 59.669 59.736 -0.068 RESID 83 (E): CB 29.355 29.355 29.227 0.128 RESID 83 (E): H 7.728 7.728 8.321 -0.593 RESID 84 (E): N 118.432 118.432 119.731 -1.299 RESID 84 (E): HA 4.107 4.107 4.059 0.048 RESID 84 (E): C 179.436 179.436 179.284 0.152 RESID 84 (E): CA 59.503 59.503 59.665 -0.162 RESID 84 (E): CB 29.107 29.107 29.273 -0.166 RESID 84 (E): H 8.346 8.346 8.345 0.001 RESID 85 (I): N 120.925 120.925 119.743 1.182 RESID 85 (I): HA 3.748 3.748 3.900 -0.152 RESID 85 (I): C 177.661 177.661 178.327 -0.666 RESID 85 (I): CA 65.490 65.490 64.183 1.308 RESID 85 (I): CB 37.431 37.431 36.822 0.609 RESID 85 (I): H 7.821 7.821 8.311 -0.490 RESID 86 (R): N 121.916 121.916 119.110 2.806 RESID 86 (R): HA 4.136 4.136 3.919 0.217 RESID 86 (R): C 179.208 179.208 178.709 0.499 RESID 86 (R): CA 60.371 60.371 59.662 0.709 RESID 86 (R): CB 30.098 30.098 29.801 0.297 RESID 86 (R): H 8.432 8.432 8.293 0.139 RESID 87 (E): N 118.261 118.261 119.128 -0.867 RESID 87 (E): HA 4.112 4.112 3.969 0.143 RESID 87 (E): C 178.516 178.516 178.426 0.090 RESID 87 (E): CA 59.025 59.025 59.154 -0.129 RESID 87 (E): CB 29.170 29.170 29.059 0.111 RESID 87 (E): H 8.225 8.225 8.186 0.039 RESID 88 (A): N 121.009 121.009 122.320 -1.311 RESID 88 (A): HA 3.827 3.827 3.502 0.325 RESID 88 (A): C 177.947 177.947 178.396 -0.449 RESID 88 (A): CA 54.861 54.861 54.973 -0.112 RESID 88 (A): CB 17.955 17.955 18.320 -0.365 RESID 88 (A): H 7.789 7.789 7.920 -0.131 RESID 89 (F): N 117.164 117.164 118.663 -1.499 RESID 89 (F): C 176.134 176.134 177.591 -1.457 RESID 89 (F): CA 62.650 62.650 60.864 1.786 RESID 89 (F): CB 38.893 38.893 38.938 -0.044 RESID 89 (F): H 8.337 8.337 7.594 0.743 RESID 90 (R): N 114.900 114.900 117.754 -2.854 RESID 90 (R): HA 3.914 3.914 4.052 -0.138 RESID 90 (R): C 178.296 178.296 177.456 0.840 RESID 90 (R): CA 59.079 59.079 59.133 -0.054 RESID 90 (R): CB 30.093 30.093 30.645 -0.552 RESID 90 (R): H 7.681 7.681 7.785 -0.104 RESID 91 (V): N 116.927 116.927 115.475 1.452 RESID 91 (V): HA 3.607 3.607 3.900 -0.293 RESID 91 (V): C 177.964 177.964 177.136 0.828 RESID 91 (V): CA 64.960 64.960 63.946 1.014 RESID 91 (V): CB 31.619 31.619 31.293 0.326 RESID 91 (V): H 7.405 7.405 7.559 -0.154 RESID 92 (F): N 119.026 119.026 117.076 1.950 RESID 92 (F): HA 4.362 4.362 4.353 0.009 RESID 92 (F): C 177.639 177.639 176.154 1.485 RESID 92 (F): CA 57.721 57.721 58.540 -0.819 RESID 92 (F): CB 38.427 38.427 38.697 -0.270 RESID 92 (F): H 7.886 7.886 7.490 0.396 RESID 93 (D): N 118.238 118.238 119.133 -0.895 RESID 93 (D): HA 4.462 4.462 4.964 -0.502 RESID 93 (D): C 176.979 176.979 176.394 0.585 RESID 93 (D): CA 52.148 52.148 52.859 -0.712 RESID 93 (D): CB 38.149 38.149 39.760 -1.611 RESID 93 (D): H 8.009 8.009 7.396 0.613 RESID 94 (K): N 125.792 125.792 125.192 0.600 RESID 94 (K): C 178.213 178.213 177.650 0.563 RESID 94 (K): CA 59.318 59.318 58.659 0.659 RESID 94 (K): CB 31.028 31.028 32.272 -1.244 RESID 94 (K): H 7.428 7.428 8.088 -0.660 RESID 95 (D): N 113.833 113.833 117.245 -3.412 RESID 95 (D): C 177.718 177.718 177.182 0.536 RESID 95 (D): CA 52.945 52.945 54.002 -1.057 RESID 95 (D): CB 39.743 39.743 40.554 -0.811 RESID 95 (D): H 8.159 8.159 7.855 0.304 RESID 96 (G): N 109.414 109.414 107.696 1.718 RESID 96 (G): C 175.093 175.093 175.345 -0.252 RESID 96 (G): CA 47.254 47.254 45.918 1.336 RESID 96 (G): H 7.848 7.848 8.062 -0.214 RESID 97 (N): N 119.590 119.590 118.550 1.040 RESID 97 (N): HA 4.612 4.612 4.536 0.076 RESID 97 (N): C 175.937 175.937 176.641 -0.704 RESID 97 (N): CA 52.888 52.888 53.790 -0.902 RESID 97 (N): CB 38.320 38.320 39.661 -1.341 RESID 97 (N): H 8.338 8.338 8.646 -0.308 RESID 98 (G): N 112.940 112.940 108.106 4.834 RESID 98 (G): C 172.429 172.429 172.752 -0.323 RESID 98 (G): CA 45.092 45.092 45.098 -0.006 RESID 98 (G): H 10.695 10.695 9.095 1.600 RESID 99 (Y): N 115.544 115.544 118.000 -2.456 RESID 99 (Y): HA 5.087 5.087 5.330 -0.243 RESID 99 (Y): C 174.859 174.859 174.693 0.166 RESID 99 (Y): CA 56.018 56.018 57.377 -1.359 RESID 99 (Y): CB 43.353 43.353 42.281 1.072 RESID 99 (Y): H 7.597 7.597 8.620 -1.023 RESID 100 (I): N 127.078 127.078 125.479 1.599 RESID 100 (I): HA 4.789 4.789 4.601 0.188 RESID 100 (I): C 175.387 175.387 175.873 -0.486 RESID 100 (I): CA 61.006 61.006 60.797 0.209 RESID 100 (I): CB 38.790 38.790 39.322 -0.532 RESID 100 (I): H 10.267 10.267 9.324 0.943 RESID 101 (S): N 124.102 124.102 123.142 0.960 RESID 101 (S): HA 4.417 4.417 4.973 -0.556 RESID 101 (S): C 175.360 175.360 175.400 -0.040 RESID 101 (S): CA 56.036 56.036 57.309 -1.273 RESID 101 (S): CB 66.896 66.896 65.394 1.502 RESID 101 (S): H 8.985 8.985 8.263 0.722 RESID 102 (A): N 122.780 122.780 125.046 -2.266 RESID 102 (A): HA 3.744 3.744 3.882 -0.138 RESID 102 (A): C 179.175 179.175 178.390 0.785 RESID 102 (A): CA 56.290 56.290 55.616 0.674 RESID 102 (A): CB 18.027 18.027 18.334 -0.307 RESID 102 (A): H 9.269 9.269 9.096 0.173 RESID 103 (A): N 118.513 118.513 120.661 -2.148 RESID 103 (A): HA 4.011 4.011 3.751 0.260 RESID 103 (A): C 181.521 181.521 179.392 2.129 RESID 103 (A): CA 55.354 55.354 54.944 0.410 RESID 103 (A): CB 18.291 18.291 18.329 -0.038 RESID 103 (A): H 8.321 8.321 8.253 0.068 RESID 104 (E): N 119.550 119.550 118.971 0.579 RESID 104 (E): HA 4.006 4.006 4.103 -0.096 RESID 104 (E): C 179.750 179.750 179.126 0.624 RESID 104 (E): CA 59.169 59.169 59.845 -0.676 RESID 104 (E): CB 29.215 29.215 29.355 -0.140 RESID 104 (E): H 7.867 7.867 8.386 -0.519 RESID 105 (L): N 122.688 122.688 120.289 2.399 RESID 105 (L): HA 3.918 3.918 3.903 0.015 RESID 105 (L): C 178.233 178.233 178.170 0.063 RESID 105 (L): CA 57.734 57.734 58.208 -0.474 RESID 105 (L): CB 42.020 42.020 41.871 0.149 RESID 105 (L): H 8.746 8.746 8.256 0.490 RESID 106 (R): N 118.835 118.835 118.098 0.737 RESID 106 (R): HA 3.650 3.650 3.838 -0.188 RESID 106 (R): C 178.742 178.742 178.606 0.136 RESID 106 (R): CA 59.963 59.963 58.887 1.076 RESID 106 (R): CB 30.046 30.046 28.870 1.176 RESID 106 (R): H 8.684 8.684 8.228 0.456 RESID 107 (H): N 119.258 119.258 118.662 0.596 RESID 107 (H): HA 4.267 4.267 4.477 -0.210 RESID 107 (H): C 177.244 177.244 177.946 -0.702 RESID 107 (H): CA 60.152 60.152 58.370 1.782 RESID 107 (H): CB 30.575 30.575 29.657 0.918 RESID 107 (H): H 7.691 7.691 8.017 -0.326 RESID 108 (V): N 118.996 118.996 121.236 -2.240 RESID 108 (V): HA 3.438 3.438 3.680 -0.242 RESID 108 (V): C 177.998 177.998 178.295 -0.297 RESID 108 (V): CA 66.431 66.431 67.013 -0.582 RESID 108 (V): CB 31.424 31.424 31.821 -0.397 RESID 108 (V): H 7.599 7.599 8.072 -0.473 RESID 109 (M): N 114.880 114.880 117.767 -2.887 RESID 109 (M): C 179.119 179.119 178.023 1.096 RESID 109 (M): CA 56.979 56.979 59.071 -2.092 RESID 109 (M): CB 29.253 29.253 33.053 -3.800 RESID 109 (M): H 7.911 7.911 8.112 -0.201 RESID 110 (T): N 116.943 116.943 115.866 1.077 RESID 110 (T): HA 4.229 4.229 4.152 0.077 RESID 110 (T): C 178.506 178.506 177.289 1.217 RESID 110 (T): CA 66.573 66.573 65.726 0.847 RESID 110 (T): CB 68.575 68.575 68.665 -0.090 RESID 110 (T): H 8.353 8.353 7.888 0.465 RESID 111 (N): N 123.829 123.829 120.592 3.237 RESID 111 (N): HA 4.362 4.362 4.434 -0.072 RESID 111 (N): C 177.197 177.197 176.750 0.447 RESID 111 (N): CA 55.959 55.959 55.910 0.049 RESID 111 (N): CB 37.223 37.223 38.549 -1.326 RESID 111 (N): H 8.053 8.053 8.182 -0.129 RESID 112 (L): N 119.036 119.036 116.695 2.341 RESID 112 (L): HA 4.170 4.170 4.007 0.163 RESID 112 (L): C 176.377 176.377 177.060 -0.683 RESID 112 (L): CA 55.505 55.505 56.403 -0.898 RESID 112 (L): CB 42.360 42.360 42.490 -0.130 RESID 112 (L): H 7.794 7.794 7.653 0.141 RESID 113 (G): N 106.045 106.045 103.864 2.181 RESID 113 (G): C 174.248 174.248 174.127 0.121 RESID 113 (G): CA 45.307 45.307 44.514 0.793 RESID 113 (G): H 7.741 7.741 7.570 0.171 RESID 114 (E): N 120.556 120.556 122.662 -2.106 RESID 114 (E): HA 4.310 4.310 4.085 0.225 RESID 114 (E): C 174.993 174.993 176.168 -1.175 RESID 114 (E): CA 54.637 54.637 56.209 -1.572 RESID 114 (E): CB 31.217 31.217 29.788 1.429 RESID 114 (E): H 7.980 7.980 8.117 -0.137 RESID 115 (K): N 124.986 124.986 126.589 -1.603 RESID 115 (K): HA 4.334 4.334 4.215 0.119 RESID 115 (K): C 175.285 175.285 175.825 -0.540 RESID 115 (K): CA 55.581 55.581 56.807 -1.226 RESID 115 (K): CB 31.973 31.973 32.578 -0.605 RESID 115 (K): H 8.613 8.613 8.377 0.236 RESID 116 (L): N 125.243 125.243 126.387 -1.144 RESID 116 (L): HA 4.688 4.688 4.532 0.156 RESID 116 (L): C 178.365 178.365 176.774 1.591 RESID 116 (L): CA 54.348 54.348 54.007 0.341 RESID 116 (L): CB 44.289 44.289 44.754 -0.465 RESID 116 (L): H 8.066 8.066 8.315 -0.249 RESID 117 (T): N 114.324 114.324 111.107 3.217 RESID 117 (T): HA 4.713 4.713 4.616 0.097 RESID 117 (T): C 175.539 175.539 174.615 0.924 RESID 117 (T): CA 60.756 60.756 59.719 1.037 RESID 117 (T): CB 71.144 71.144 71.188 -0.044 RESID 117 (T): H 9.228 9.228 7.974 1.254 RESID 118 (D): N 121.016 121.016 122.544 -1.528 RESID 118 (D): HA 4.155 4.155 4.280 -0.125 RESID 118 (D): H 8.919 8.919 8.847 0.072 RESID 119 (E): N 121.016 121.016 118.490 2.526 RESID 119 (E): C 179.204 179.204 178.535 0.669 RESID 119 (E): CA 58.070 58.070 59.474 -1.404 RESID 119 (E): CB 29.044 29.044 29.174 -0.130 RESID 119 (E): H 8.919 8.919 8.618 0.301 RESID 120 (E): N 120.566 120.566 120.092 0.474 RESID 120 (E): HA 4.001 4.001 3.999 0.002 RESID 120 (E): C 180.329 180.329 178.775 1.554 RESID 120 (E): CA 59.091 59.091 59.074 0.017 RESID 120 (E): CB 30.638 30.638 29.145 1.493 RESID 120 (E): H 7.732 7.732 7.406 0.326 RESID 121 (V): N 121.875 121.875 118.348 3.527 RESID 121 (V): HA 3.465 3.465 3.546 -0.081 RESID 121 (V): C 177.477 177.477 177.779 -0.302 RESID 121 (V): CA 67.171 67.171 66.740 0.431 RESID 121 (V): CB 31.434 31.434 30.799 0.635 RESID 121 (V): H 8.104 8.104 7.432 0.672 RESID 122 (D): N 120.566 120.566 120.237 0.329 RESID 122 (D): HA 4.335 4.335 4.267 0.068 RESID 122 (D): C 179.298 179.298 178.077 1.221 RESID 122 (D): CA 57.839 57.839 57.740 0.099 RESID 122 (D): CB 40.312 40.312 40.830 -0.518 RESID 122 (D): H 8.089 8.089 8.211 -0.122 RESID 123 (E): N 119.821 119.821 119.712 0.109 RESID 123 (E): HA 4.049 4.049 3.917 0.132 RESID 123 (E): C 178.749 178.749 179.320 -0.571 RESID 123 (E): CA 59.318 59.318 58.830 0.488 RESID 123 (E): CB 29.386 29.386 29.245 0.141 RESID 123 (E): H 8.105 8.105 8.157 -0.052 RESID 124 (M): N 119.288 119.288 119.602 -0.314 RESID 124 (M): C 180.865 180.865 178.647 2.218 RESID 124 (M): CA 60.684 60.684 58.617 2.067 RESID 124 (M): CB 33.141 33.141 32.125 1.016 RESID 124 (M): H 7.726 7.726 8.000 -0.274 RESID 125 (I): HA 3.729 3.729 3.968 -0.239 RESID 125 (I): C 177.341 177.341 178.366 -1.025 RESID 125 (I): CA 63.801 63.801 63.674 0.127 RESID 125 (I): CB 35.565 35.565 36.522 -0.957 RESID 126 (R): N 118.555 118.555 119.236 -0.681 RESID 126 (R): C 179.164 179.164 178.359 0.805 RESID 126 (R): CA 59.924 59.924 58.795 1.129 RESID 126 (R): CB 29.865 29.865 29.652 0.212 RESID 126 (R): H 8.380 8.380 8.147 0.233 RESID 127 (E): HA 3.925 3.925 4.300 -0.375 RESID 127 (E): CA 59.057 59.057 58.136 0.921 RESID 127 (E): CB 30.828 30.828 30.227 0.601 RESID 128 (A): N 116.764 116.764 120.849 -4.085 RESID 128 (A): HA 4.417 4.417 4.105 0.312 RESID 128 (A): C 177.885 177.885 177.475 0.410 RESID 128 (A): CA 51.955 51.955 53.419 -1.464 RESID 128 (A): CB 22.567 22.567 19.727 2.840 RESID 128 (A): H 7.152 7.152 7.966 -0.814 RESID 129 (D): N 117.762 117.762 118.970 -1.208 RESID 129 (D): HA 4.477 4.477 5.071 -0.594 RESID 129 (D): C 175.935 175.935 176.902 -0.967 RESID 129 (D): CA 54.515 54.515 52.659 1.856 RESID 129 (D): CB 40.745 40.745 41.012 -0.267 RESID 129 (D): H 8.007 8.007 8.074 -0.067 RESID 130 (I): N 128.249 128.249 121.190 7.059 RESID 130 (I): HA 3.864 3.864 4.144 -0.280 RESID 130 (I): C 177.764 177.764 176.191 1.573 RESID 130 (I): CA 63.548 63.548 62.387 1.161 RESID 130 (I): CB 38.648 38.648 37.590 1.058 RESID 130 (I): H 8.412 8.412 8.251 0.161 RESID 131 (D): N 116.430 116.430 120.223 -3.793 RESID 131 (D): HA 4.534 4.534 4.699 -0.165 RESID 131 (D): C 178.313 178.313 176.723 1.590 RESID 131 (D): CA 53.884 53.884 54.444 -0.560 RESID 131 (D): CB 39.962 39.962 41.560 -1.598 RESID 131 (D): H 8.254 8.254 7.868 0.386 RESID 132 (G): N 108.460 108.460 109.384 -0.924 RESID 132 (G): C 175.211 175.211 174.847 0.364 RESID 132 (G): CA 47.603 47.603 45.900 1.703 RESID 132 (G): H 7.547 7.547 7.695 -0.148 RESID 133 (D): N 120.909 120.909 118.487 2.422 RESID 133 (D): HA 4.463 4.463 4.559 -0.096 RESID 133 (D): C 177.691 177.691 177.428 0.263 RESID 133 (D): CA 53.814 53.814 53.769 0.045 RESID 133 (D): CB 40.298 40.298 42.060 -1.762 RESID 133 (D): H 8.339 8.339 8.447 -0.108 RESID 134 (G): N 112.704 112.704 110.019 2.685 RESID 134 (G): C 172.722 172.722 173.331 -0.609 RESID 134 (G): CA 46.037 46.037 45.146 0.891 RESID 134 (G): H 10.396 10.396 8.267 2.129 RESID 135 (Q): N 114.799 114.799 118.125 -3.326 RESID 135 (Q): HA 4.864 4.864 4.962 -0.098 RESID 135 (Q): C 174.760 174.760 174.992 -0.232 RESID 135 (Q): CA 53.321 53.321 54.450 -1.129 RESID 135 (Q): CB 32.065 32.065 33.056 -0.991 RESID 135 (Q): H 7.975 7.975 8.102 -0.127 RESID 136 (V): N 125.364 125.364 124.631 0.733 RESID 136 (V): HA 5.208 5.208 4.684 0.524 RESID 136 (V): C 175.831 175.831 175.576 0.255 RESID 136 (V): CA 61.817 61.817 61.391 0.426 RESID 136 (V): CB 33.674 33.674 33.355 0.319 RESID 136 (V): H 9.169 9.169 9.148 0.021 RESID 137 (N): N 129.155 129.155 124.433 4.722 RESID 137 (N): C 174.737 174.737 175.566 -0.829 RESID 137 (N): CA 51.351 51.351 50.993 0.358 RESID 137 (N): CB 38.323 38.323 41.731 -3.408 RESID 137 (N): H 9.652 9.652 8.665 0.987 RESID 138 (Y): N 118.504 118.504 122.141 -3.637 RESID 138 (Y): HA 3.279 3.279 3.785 -0.506 RESID 138 (Y): C 176.174 176.174 177.364 -1.190 RESID 138 (Y): CA 62.574 62.574 62.059 0.515 RESID 138 (Y): CB 37.730 37.730 38.419 -0.689 RESID 138 (Y): H 8.460 8.460 8.550 -0.090 RESID 139 (E): N 118.644 118.644 118.058 0.586 RESID 139 (E): HA 3.548 3.548 3.844 -0.296 RESID 139 (E): C 180.265 180.265 178.808 1.457 RESID 139 (E): CA 60.486 60.486 60.055 0.431 RESID 139 (E): CB 28.991 28.991 29.211 -0.220 RESID 139 (E): H 8.136 8.136 7.889 0.247 RESID 140 (E): N 120.030 120.030 117.126 2.904 RESID 140 (E): HA 3.888 3.888 4.024 -0.136 RESID 140 (E): C 179.627 179.627 177.797 1.830 RESID 140 (E): CA 58.677 58.677 57.943 0.734 RESID 140 (E): CB 29.727 29.727 29.081 0.645 RESID 140 (E): H 8.798 8.798 8.230 0.568 RESID 141 (F): N 123.154 123.154 122.596 0.558 RESID 141 (F): HA 3.697 3.697 3.838 -0.141 RESID 141 (F): C 176.952 176.952 177.972 -1.020 RESID 141 (F): CA 62.052 62.052 60.857 1.195 RESID 141 (F): CB 40.131 40.131 39.393 0.738 RESID 141 (F): H 8.633 8.633 8.188 0.445 RESID 142 (V): N 120.046 120.046 116.873 3.173 RESID 142 (V): HA 2.956 2.956 3.545 -0.589 RESID 142 (V): C 179.627 179.627 177.642 1.985 RESID 142 (V): CA 67.243 67.243 65.228 2.015 RESID 142 (V): CB 31.140 31.140 30.396 0.744 RESID 142 (V): H 8.894 8.894 8.018 0.876 RESID 143 (Q): N 118.996 118.996 120.053 -1.057 RESID 143 (Q): HA 3.776 3.776 3.983 -0.207 RESID 143 (Q): C 178.443 178.443 177.974 0.469 RESID 143 (Q): CA 59.129 59.129 58.419 0.710 RESID 143 (Q): CB 27.743 27.743 28.099 -0.357 RESID 143 (Q): H 7.627 7.627 7.308 0.319 RESID 144 (M): N 116.361 116.361 117.959 -1.598 RESID 144 (M): HA 4.169 4.169 4.075 0.094 RESID 144 (M): C 178.418 178.418 176.992 1.426 RESID 144 (M): CA 56.137 56.137 57.689 -1.552 RESID 144 (M): CB 31.095 31.095 32.391 -1.296 RESID 144 (M): H 7.179 7.179 7.319 -0.140 RESID 145 (M): N 115.373 115.373 117.143 -1.770 RESID 145 (M): HA 4.334 4.334 4.527 -0.193 RESID 145 (M): C 177.217 177.217 175.579 1.638 RESID 145 (M): CA 55.296 55.296 55.329 -0.033 RESID 145 (M): CB 34.458 34.458 33.836 0.622 RESID 145 (M): H 7.776 7.776 7.666 0.110 RESID 146 (T): N 107.988 107.988 112.604 -4.616 RESID 146 (T): HA 4.239 4.239 4.445 -0.206 RESID 146 (T): C 175.378 175.378 174.810 0.568 RESID 146 (T): CA 61.625 61.625 61.713 -0.088 RESID 146 (T): CB 70.817 70.817 68.574 2.243 RESID 146 (T): H 7.736 7.736 7.691 0.044 RESID 147 (G): N 110.157 110.157 110.239 -0.082 RESID 147 (G): C 174.046 174.046 174.008 0.038 RESID 147 (G): CA 45.544 45.544 44.758 0.786 RESID 147 (G): H 7.793 7.793 8.162 -0.369 RESID 150 (T): HA 4.239 4.239 4.380 -0.141 RESID 150 (T): C 174.397 174.397 174.587 -0.190 RESID 150 (T): CA 61.260 61.260 61.814 -0.554 RESID 150 (T): CB 70.358 70.358 69.411 0.947 RESID 151 (A): N 126.304 126.304 123.776 2.528 RESID 151 (A): HA 4.288 4.288 4.857 -0.569 RESID 151 (A): C 177.678 177.678 177.566 0.112 RESID 151 (A): CA 52.148 52.148 51.240 0.908 RESID 151 (A): CB 19.419 19.419 20.167 -0.748 RESID 151 (A): H 8.618 8.618 7.290 1.328 RESID 152 (A): N 123.861 123.861 121.590 2.271 RESID 152 (A): HA 4.118 4.118 4.387 -0.269 RESID 152 (A): C 178.823 178.823 178.344 0.479 RESID 152 (A): CA 53.494 53.494 51.592 1.902 RESID 152 (A): CB 18.757 18.757 18.034 0.723 RESID 152 (A): H 8.354 8.354 8.713 -0.359 RESID 153 (G): N 109.984 109.984 107.822 2.162 RESID 153 (G): C 174.389 174.389 175.826 -1.437 RESID 153 (G): CA 45.131 45.131 47.090 -1.959 RESID 153 (G): H 9.028 9.028 8.068 0.960 RESID 154 (S): N 113.934 113.934 118.066 -4.132 RESID 154 (S): HA 4.255 4.255 4.079 0.176 RESID 154 (S): C 177.929 177.929 176.933 0.996 RESID 154 (S): CA 59.379 59.379 62.309 -2.930 RESID 154 (S): CB 64.090 64.090 62.439 1.651 RESID 154 (S): H 7.962 7.962 8.101 -0.139 RESID 155 (G): N 115.337 115.337 108.996 6.341 RESID 155 (G): C 175.891 175.891 175.675 0.216 RESID 155 (G): CA 47.646 47.646 46.813 0.833 RESID 155 (G): H 9.451 9.451 7.850 1.601 RESID 156 (W): N 119.600 119.600 121.772 -2.172 RESID 156 (W): HA 4.271 4.271 4.334 -0.063 RESID 156 (W): C 178.947 178.947 179.081 -0.134 RESID 156 (W): CA 60.164 60.164 60.127 0.037 RESID 156 (W): CB 29.603 29.603 29.185 0.418 RESID 156 (W): H 8.542 8.542 7.386 1.156 RESID 157 (R): N 118.583 118.583 119.986 -1.403 RESID 157 (R): HA 3.982 3.982 4.029 -0.047 RESID 157 (R): C 177.894 177.894 178.213 -0.319 RESID 157 (R): CA 59.338 59.338 60.158 -0.820 RESID 157 (R): CB 30.057 30.057 30.251 -0.194 RESID 157 (R): H 7.747 7.747 8.422 -0.675 RESID 158 (K): N 117.033 117.033 119.741 -2.708 RESID 158 (K): HA 3.943 3.943 4.074 -0.131 RESID 158 (K): C 176.973 176.973 179.005 -2.032 RESID 158 (K): CA 60.374 60.374 59.558 0.816 RESID 158 (K): CB 32.291 32.291 32.069 0.223 RESID 158 (K): H 7.529 7.529 8.127 -0.598 RESID 159 (I): N 116.553 116.553 121.257 -4.704 RESID 159 (I): HA 3.544 3.544 3.833 -0.289 RESID 159 (I): C 176.894 176.894 177.293 -0.399 RESID 159 (I): CA 65.516 65.516 64.786 0.730 RESID 159 (I): CB 37.804 37.804 38.208 -0.404 RESID 159 (I): H 7.348 7.348 8.343 -0.995 RESID 160 (K): N 119.278 119.278 120.693 -1.415 RESID 160 (K): HA 4.039 4.039 4.415 -0.376 RESID 160 (K): C 178.566 178.566 179.371 -0.805 RESID 160 (K): CA 60.374 60.374 59.412 0.962 RESID 160 (K): CB 32.818 32.818 32.476 0.342 RESID 160 (K): H 8.225 8.225 8.026 0.199 RESID 161 (L): N 117.056 117.056 119.802 -2.746 RESID 161 (L): HA 4.060 4.060 4.042 0.018 RESID 161 (L): C 178.977 178.977 178.940 0.037 RESID 161 (L): CA 58.024 58.024 58.387 -0.363 RESID 161 (L): CB 41.982 41.982 41.836 0.146 RESID 161 (L): H 8.057 8.057 8.643 -0.586 RESID 162 (A): N 121.814 121.814 122.380 -0.566 RESID 162 (A): HA 4.092 4.092 4.392 -0.300 RESID 162 (A): C 178.374 178.374 179.598 -1.224 RESID 162 (A): CA 55.790 55.790 55.590 0.200 RESID 162 (A): CB 18.325 18.325 18.676 -0.351 RESID 162 (A): H 8.170 8.170 8.338 -0.168 RESID 163 (V): N 115.449 115.449 116.111 -0.662 RESID 163 (V): HA 3.618 3.618 3.871 -0.253 RESID 163 (V): C 178.362 178.362 177.832 0.530 RESID 163 (V): CA 66.272 66.272 65.327 0.945 RESID 163 (V): CB 32.037 32.037 30.837 1.200 RESID 163 (V): H 8.499 8.499 8.186 0.313 RESID 164 (R): N 115.775 115.775 119.381 -3.606 RESID 164 (R): HA 4.197 4.197 4.351 -0.154 RESID 164 (R): C 178.938 178.938 179.494 -0.556 RESID 164 (R): CA 57.683 57.683 57.919 -0.236 RESID 164 (R): CB 29.834 29.834 29.845 -0.011 RESID 164 (R): H 8.165 8.165 8.454 -0.289 RESID 165 (G): N 105.570 105.570 108.309 -2.739 RESID 165 (G): C 173.134 173.134 175.312 -2.178 RESID 165 (G): CA 46.742 46.742 46.831 -0.089 RESID 165 (G): H 8.455 8.455 8.452 0.003 RESID 166 (A): N 120.648 120.648 122.944 -2.296 RESID 166 (A): HA 4.342 4.342 4.179 0.163 RESID 166 (A): C 176.155 176.155 178.364 -2.209 RESID 166 (A): CA 51.773 51.773 53.627 -1.854 RESID 166 (A): CB 19.478 19.478 18.995 0.483 RESID 166 (A): H 7.826 7.826 7.973 -0.147 RESID 167 (Q): N 117.315 117.315 119.329 -2.014 RESID 167 (Q): HA 4.277 4.277 4.347 -0.070 RESID 167 (Q): C 175.571 175.571 174.936 0.635 RESID 167 (Q): CA 55.927 55.927 54.179 1.748 RESID 167 (Q): CB 30.185 30.185 27.832 2.353 RESID 167 (Q): H 7.498 7.498 7.592 -0.094 RESID 168 (A): N 126.706 126.706 126.077 0.629 RESID 168 (A): HA 4.279 4.279 4.198 0.081 RESID 168 (A): C 177.227 177.227 177.777 -0.550 RESID 168 (A): CA 52.066 52.066 52.696 -0.629 RESID 168 (A): CB 19.706 19.706 19.372 0.334 RESID 168 (A): H 8.534 8.534 7.749 0.785 N HA C CA CB H RESID 10 (A): -1.641 0.114 1.512 0.379 0.237 -0.302 RESID 11 (E): 0.438 0.267 0.738 0.435 0.249 0.165 RESID 12 (F): 1.121 0.542 0.650 0.974 0.254 1.419 RESID 13 (K): 3.334 -0.076 -0.125 0.476 -0.393 0.637 RESID 14 (E): 1.889 -0.029 0.904 0.295 0.059 -0.394 RESID 15 (A): -0.159 -0.012 -1.507 0.175 -0.136 -0.038 RESID 16 (F): 2.073 -0.422 0.699 2.706 -0.790 0.468 RESID 17 (S): -4.543 -0.051 -1.364 -0.124 0.066 -0.264 RESID 18 (L): 3.056 -0.549 -0.474 0.434 -0.666 -0.449 RESID 19 (F): -3.047 ----- 0.601 -0.493 2.053 -0.143 RESID 22 (D): ----- -0.082 ----- -0.810 -0.988 ----- RESID 23 (G): -1.422 ----- -0.075 1.423 ----- -0.238 RESID 24 (D): 1.931 -0.087 -0.179 0.032 -0.592 0.399 RESID 25 (G): 4.719 ----- 0.095 0.287 ----- 2.466 RESID 26 (T): -0.325 0.155 0.920 -2.091 1.643 -0.003 RESID 27 (I): 5.347 0.082 1.043 0.878 -2.173 1.398 RESID 28 (T): -3.627 -0.005 0.350 -0.875 1.583 0.081 RESID 29 (T): -6.312 0.329 1.133 0.113 -0.835 0.245 RESID 30 (K): 1.141 0.184 1.057 0.130 0.614 -0.083 RESID 31 (E): 1.628 0.117 0.588 0.198 0.693 -0.588 RESID 32 (L): 3.570 0.461 0.151 0.405 2.329 1.099 RESID 33 (G): -2.764 ----- -0.798 0.559 ----- 0.210 RESID 34 (T): -1.190 -0.057 0.167 0.008 0.372 0.057 RESID 35 (V): -0.433 0.078 1.205 -0.159 0.062 -0.459 RESID 36 (M): 2.331 ----- 0.304 4.277 0.713 0.174 RESID 37 (R): ----- ----- ----- 0.224 1.341 ----- RESID 38 (S): ----- -0.170 -1.207 -0.131 -0.113 ----- RESID 39 (L): 1.211 0.099 -0.461 0.207 1.587 -0.267 RESID 40 (G): -0.523 ----- -0.926 1.256 ----- -0.214 RESID 41 (Q): -2.108 ----- -0.545 ----- 1.263 -0.091 RESID 43 (P): ----- 0.162 1.625 -0.216 -0.299 ----- RESID 44 (T): -0.508 0.193 -0.482 1.206 0.141 1.095 RESID 45 (E): -0.149 0.121 0.323 -0.793 -0.306 -0.207 RESID 46 (A): 0.210 -0.094 0.484 -0.033 -0.181 0.032 RESID 47 (E): -2.911 -0.020 1.202 -0.110 0.715 -0.263 RESID 48 (L): 0.648 0.213 -0.498 -0.555 1.340 0.033 RESID 49 (Q): 0.024 -0.101 0.237 -0.309 -0.123 0.111 RESID 50 (D): -0.521 -0.004 -0.013 0.224 -0.631 0.092 RESID 51 (M): 0.250 -0.105 -0.168 1.367 1.725 -0.296 RESID 52 (I): -0.784 -0.165 -1.002 0.488 0.644 -0.704 RESID 53 (N): 0.400 -0.079 0.019 0.356 -0.410 0.434 RESID 54 (E): -2.410 -0.309 0.302 1.163 0.081 -0.513 RESID 55 (V): -5.826 0.200 1.193 -0.842 -0.088 -0.366 RESID 56 (D): 2.207 -0.661 0.359 1.222 -2.814 0.211 RESID 57 (A): -25.023 -0.197 0.599 1.216 -0.054 0.007 RESID 58 (D): -6.596 0.040 0.458 -2.046 -1.472 0.030 RESID 59 (G): 1.403 ----- 0.622 2.151 ----- -1.056 RESID 60 (N): ----- -0.212 ----- ----- ----- ----- RESID 61 (G): 3.685 ----- 0.104 -0.660 ----- 2.182 RESID 62 (T): -0.581 -0.211 -0.253 -0.190 -0.415 -0.052 RESID 63 (I): 0.265 0.382 0.369 -0.059 -0.781 0.128 RESID 64 (D): 1.786 0.318 -1.017 -0.895 -0.765 -0.115 RESID 65 (F): -1.223 -0.535 -1.584 0.184 -1.379 -0.050 RESID 66 (P): ----- -0.202 1.535 1.167 -0.419 ----- RESID 67 (E): -0.739 ----- 0.047 -0.850 0.470 -0.675 RESID 68 (F): 3.330 -0.188 -0.023 1.086 1.127 1.364 RESID 69 (L): 1.230 0.130 0.218 0.080 0.412 0.959 RESID 70 (T): 1.041 0.557 -0.533 0.391 -0.043 -0.765 RESID 71 (M): 0.310 -0.258 0.356 1.129 1.705 -0.014 RESID 72 (M): -1.066 0.017 -0.268 -3.155 -0.670 0.249 RESID 73 (A): 1.469 -0.013 0.679 -0.004 0.386 -0.120 RESID 74 (R): -2.664 -0.037 -0.027 -0.125 -0.073 -0.312 RESID 75 (K): -0.838 -0.084 0.441 0.219 -0.019 -0.322 RESID 76 (M): -3.031 ----- ----- ----- ----- -0.181 RESID 78 (D): ----- 0.036 -0.147 -0.122 -0.647 ----- RESID 79 (T): -1.720 -0.156 -0.053 -0.795 -0.044 -0.069 RESID 80 (D): 0.788 0.113 -0.393 -0.360 0.098 0.406 RESID 81 (S): 0.539 -0.892 -0.511 -1.151 -0.023 -0.073 RESID 82 (E): 1.444 -0.010 -0.467 -0.484 0.321 -0.219 RESID 83 (E): 0.876 -0.017 -0.440 -0.068 0.128 -0.593 RESID 84 (E): -1.299 0.048 0.152 -0.162 -0.166 0.001 RESID 85 (I): 1.182 -0.152 -0.666 1.308 0.609 -0.490 RESID 86 (R): 2.806 0.217 0.499 0.709 0.297 0.139 RESID 87 (E): -0.867 0.143 0.090 -0.129 0.111 0.039 RESID 88 (A): -1.311 0.325 -0.449 -0.112 -0.365 -0.131 RESID 89 (F): -1.499 ----- -1.457 1.786 -0.044 0.743 RESID 90 (R): -2.854 -0.138 0.840 -0.054 -0.552 -0.104 RESID 91 (V): 1.452 -0.293 0.828 1.014 0.326 -0.154 RESID 92 (F): 1.950 0.009 1.485 -0.819 -0.270 0.396 RESID 93 (D): -0.895 -0.502 0.585 -0.712 -1.611 0.613 RESID 94 (K): 0.600 ----- 0.563 0.659 -1.244 -0.660 RESID 95 (D): -3.412 ----- 0.536 -1.057 -0.811 0.304 RESID 96 (G): 1.718 ----- -0.252 1.336 ----- -0.214 RESID 97 (N): 1.040 0.076 -0.704 -0.902 -1.341 -0.308 RESID 98 (G): 4.834 ----- -0.323 -0.006 ----- 1.600 RESID 99 (Y): -2.456 -0.243 0.166 -1.359 1.072 -1.023 RESID 100 (I): 1.599 0.188 -0.486 0.209 -0.532 0.943 RESID 101 (S): 0.960 -0.556 -0.040 -1.273 1.502 0.722 RESID 102 (A): -2.266 -0.138 0.785 0.674 -0.307 0.173 RESID 103 (A): -2.148 0.260 2.129 0.410 -0.038 0.068 RESID 104 (E): 0.579 -0.096 0.624 -0.676 -0.140 -0.519 RESID 105 (L): 2.399 0.015 0.063 -0.474 0.149 0.490 RESID 106 (R): 0.737 -0.188 0.136 1.076 1.176 0.456 RESID 107 (H): 0.596 -0.210 -0.702 1.782 0.918 -0.326 RESID 108 (V): -2.240 -0.242 -0.297 -0.582 -0.397 -0.473 RESID 109 (M): -2.887 ----- 1.096 -2.092 -3.800 -0.201 RESID 110 (T): 1.077 0.077 1.217 0.847 -0.090 0.465 RESID 111 (N): 3.237 -0.072 0.447 0.049 -1.326 -0.129 RESID 112 (L): 2.341 0.163 -0.683 -0.898 -0.130 0.141 RESID 113 (G): 2.181 ----- 0.121 0.793 ----- 0.171 RESID 114 (E): -2.106 0.225 -1.175 -1.572 1.429 -0.137 RESID 115 (K): -1.603 0.119 -0.540 -1.226 -0.605 0.236 RESID 116 (L): -1.144 0.156 1.591 0.341 -0.465 -0.249 RESID 117 (T): 3.217 0.097 0.924 1.037 -0.044 1.254 RESID 118 (D): -1.528 -0.125 ----- ----- ----- 0.072 RESID 119 (E): 2.526 ----- 0.669 -1.404 -0.130 0.301 RESID 120 (E): 0.474 0.002 1.554 0.017 1.493 0.326 RESID 121 (V): 3.527 -0.081 -0.302 0.431 0.635 0.672 RESID 122 (D): 0.329 0.068 1.221 0.099 -0.518 -0.122 RESID 123 (E): 0.109 0.132 -0.571 0.488 0.141 -0.052 RESID 124 (M): -0.314 ----- 2.218 2.067 1.016 -0.274 RESID 125 (I): ----- -0.239 -1.025 0.127 -0.957 ----- RESID 126 (R): -0.681 ----- 0.805 1.129 0.212 0.233 RESID 127 (E): ----- -0.375 ----- 0.921 0.601 ----- RESID 128 (A): -4.085 0.312 0.410 -1.464 2.840 -0.814 RESID 129 (D): -1.208 -0.594 -0.967 1.856 -0.267 -0.067 RESID 130 (I): 7.059 -0.280 1.573 1.161 1.058 0.161 RESID 131 (D): -3.793 -0.165 1.590 -0.560 -1.598 0.386 RESID 132 (G): -0.924 ----- 0.364 1.703 ----- -0.148 RESID 133 (D): 2.422 -0.096 0.263 0.045 -1.762 -0.108 RESID 134 (G): 2.685 ----- -0.609 0.891 ----- 2.129 RESID 135 (Q): -3.326 -0.098 -0.232 -1.129 -0.991 -0.127 RESID 136 (V): 0.733 0.524 0.255 0.426 0.319 0.021 RESID 137 (N): 4.722 ----- -0.829 0.358 -3.408 0.987 RESID 138 (Y): -3.637 -0.506 -1.190 0.515 -0.689 -0.090 RESID 139 (E): 0.586 -0.296 1.457 0.431 -0.220 0.247 RESID 140 (E): 2.904 -0.136 1.830 0.734 0.645 0.568 RESID 141 (F): 0.558 -0.141 -1.020 1.195 0.738 0.445 RESID 142 (V): 3.173 -0.589 1.985 2.015 0.744 0.876 RESID 143 (Q): -1.057 -0.207 0.469 0.710 -0.357 0.319 RESID 144 (M): -1.598 0.094 1.426 -1.552 -1.296 -0.140 RESID 145 (M): -1.770 -0.193 1.638 -0.033 0.622 0.110 RESID 146 (T): -4.616 -0.206 0.568 -0.088 2.243 0.044 RESID 147 (G): -0.082 ----- 0.038 0.786 ----- -0.369 RESID 150 (T): ----- -0.141 -0.190 -0.554 0.947 ----- RESID 151 (A): 2.528 -0.569 0.112 0.908 -0.748 1.328 RESID 152 (A): 2.271 -0.269 0.479 1.902 0.723 -0.359 RESID 153 (G): 2.162 ----- -1.437 -1.959 ----- 0.960 RESID 154 (S): -4.132 0.176 0.996 -2.930 1.651 -0.139 RESID 155 (G): 6.341 ----- 0.216 0.833 ----- 1.601 RESID 156 (W): -2.172 -0.063 -0.134 0.037 0.418 1.156 RESID 157 (R): -1.403 -0.047 -0.319 -0.820 -0.194 -0.675 RESID 158 (K): -2.708 -0.131 -2.032 0.816 0.223 -0.598 RESID 159 (I): -4.704 -0.289 -0.399 0.730 -0.404 -0.995 RESID 160 (K): -1.415 -0.376 -0.805 0.962 0.342 0.199 RESID 161 (L): -2.746 0.018 0.037 -0.363 0.146 -0.586 RESID 162 (A): -0.566 -0.300 -1.224 0.200 -0.351 -0.168 RESID 163 (V): -0.662 -0.253 0.530 0.945 1.200 0.313 RESID 164 (R): -3.606 -0.154 -0.556 -0.236 -0.011 -0.289 RESID 165 (G): -2.739 ----- -2.178 -0.089 ----- 0.003 RESID 166 (A): -2.296 0.163 -2.209 -1.854 0.483 -0.147 RESID 167 (Q): -2.014 -0.070 0.635 1.748 2.353 -0.094 RESID 168 (A): 0.629 0.081 -0.550 -0.629 0.334 0.785 DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 144 Average Difference: 0.295 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 137 Average Difference: 0.020 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 148 Average Difference: -0.136 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 150 Average Difference: -0.169 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 136 Average Difference: -0.058 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 144 Average Difference: -0.115 +/- 0.615 ppm