For BMRB entry 18093: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.320 1.307 RESID 5 (E): HA 4.208 4.208 4.365 -0.157 RESID 5 (E): C 176.581 176.581 174.957 1.624 RESID 5 (E): CA 57.045 57.045 56.614 0.431 RESID 5 (E): CB 30.038 30.038 29.363 0.675 RESID 5 (E): H 8.003 8.003 8.246 -0.243 RESID 6 (L): N 121.267 121.267 122.837 -1.570 RESID 6 (L): HA 4.425 4.425 4.716 -0.291 RESID 6 (L): CA 55.635 55.635 53.373 2.262 RESID 6 (L): CB 41.296 41.296 41.679 -0.383 RESID 6 (L): H 8.104 8.104 7.907 0.197 RESID 7 (P): HA 4.399 4.399 4.568 -0.169 RESID 7 (P): C 178.408 178.408 178.002 0.406 RESID 7 (P): CA 64.712 64.712 62.117 2.595 RESID 7 (P): CB 31.917 31.917 32.727 -0.810 RESID 8 (L): N 121.835 121.835 120.052 1.783 RESID 8 (L): HA 4.089 4.089 4.244 -0.155 RESID 8 (L): C 177.902 177.902 178.259 -0.357 RESID 8 (L): CA 58.105 58.105 57.437 0.668 RESID 8 (L): CB 41.607 41.607 41.249 0.358 RESID 8 (L): H 8.162 8.162 8.450 -0.288 RESID 9 (F): N 118.342 118.342 119.493 -1.151 RESID 9 (F): HA 4.189 4.189 4.115 0.074 RESID 9 (F): C 177.596 177.596 177.207 0.389 RESID 9 (F): CA 61.114 61.114 61.850 -0.736 RESID 9 (F): CB 38.727 38.727 38.447 0.281 RESID 9 (F): H 8.318 8.318 8.157 0.161 RESID 10 (Y): N 117.584 117.584 118.399 -0.815 RESID 10 (Y): HA 4.154 4.154 4.216 -0.062 RESID 10 (Y): C 177.630 177.630 177.948 -0.318 RESID 10 (Y): CA 61.036 61.036 61.854 -0.818 RESID 10 (Y): CB 38.660 38.660 38.329 0.331 RESID 10 (Y): H 8.105 8.105 8.285 -0.180 RESID 11 (T): N 115.563 115.563 114.889 0.674 RESID 11 (T): HA 3.871 3.871 4.095 -0.224 RESID 11 (T): C 175.955 175.955 176.368 -0.413 RESID 11 (T): CA 67.290 67.290 66.684 0.606 RESID 11 (T): CB 68.201 68.201 68.880 -0.679 RESID 11 (T): H 7.915 7.915 7.924 -0.009 RESID 12 (I): N 119.727 119.727 121.653 -1.926 RESID 12 (I): HA 3.699 3.699 3.742 -0.043 RESID 12 (I): C 175.773 175.773 177.788 -2.015 RESID 12 (I): CA 64.699 64.699 62.982 1.717 RESID 12 (I): CB 38.096 38.096 36.564 1.532 RESID 12 (I): H 8.186 8.186 7.374 0.812 RESID 13 (N): N 114.190 114.190 118.262 -4.072 RESID 13 (N): HA 4.422 4.422 4.428 -0.006 RESID 13 (N): C 174.786 174.786 176.622 -1.836 RESID 13 (N): CA 55.555 55.555 55.298 0.257 RESID 13 (N): CB 39.358 39.358 38.806 0.553 RESID 13 (N): H 7.601 7.601 7.902 -0.301 RESID 14 (L): N 115.031 115.031 119.245 -4.214 RESID 14 (L): HA 4.196 4.196 3.912 0.284 RESID 14 (L): C 177.540 177.540 177.909 -0.369 RESID 14 (L): CA 56.407 56.407 56.798 -0.391 RESID 14 (L): CB 41.842 41.842 42.523 -0.681 RESID 14 (L): H 7.390 7.390 7.243 0.147 RESID 15 (I): N 118.223 118.223 120.587 -2.364 RESID 15 (I): HA 3.613 3.613 3.663 -0.050 RESID 15 (I): CA 65.720 65.720 62.630 3.090 RESID 15 (I): CB 37.612 37.612 38.186 -0.574 RESID 15 (I): H 8.123 8.123 8.037 0.086 RESID 17 (P): HA 4.069 4.069 4.225 -0.156 RESID 17 (P): C 177.721 177.721 178.531 -0.810 RESID 17 (P): CA 66.761 66.761 65.426 1.335 RESID 17 (P): CB 30.742 30.742 30.605 0.137 RESID 18 (C): N 113.538 113.538 116.846 -3.308 RESID 18 (C): HA 4.008 4.008 3.982 0.026 RESID 18 (C): C 177.683 177.683 176.916 0.767 RESID 18 (C): CA 64.500 64.500 63.546 0.954 RESID 18 (C): CB 26.873 26.873 27.097 -0.224 RESID 18 (C): H 7.410 7.410 7.385 0.025 RESID 19 (L): N 122.545 122.545 119.390 3.155 RESID 19 (L): HA 3.999 3.999 4.152 -0.153 RESID 19 (L): C 178.608 178.608 178.844 -0.236 RESID 19 (L): CA 58.421 58.421 57.200 1.221 RESID 19 (L): CB 41.844 41.844 41.459 0.385 RESID 19 (L): H 8.635 8.635 7.415 1.220 RESID 20 (L): N 119.404 119.404 121.254 -1.850 RESID 20 (L): HA 4.006 4.006 3.955 0.051 RESID 20 (L): C 178.540 178.540 178.970 -0.430 RESID 20 (L): CA 58.799 58.799 58.378 0.421 RESID 20 (L): CB 41.999 41.999 42.081 -0.082 RESID 20 (L): H 8.392 8.392 7.505 0.887 RESID 21 (I): N 117.335 117.335 113.637 3.698 RESID 21 (I): HA 3.651 3.651 3.907 -0.256 RESID 21 (I): C 177.249 177.249 177.487 -0.238 RESID 21 (I): CA 65.261 65.261 64.496 0.765 RESID 21 (I): CB 37.960 37.960 37.256 0.704 RESID 21 (I): H 8.403 8.403 8.332 0.070 RESID 22 (S): N 116.385 116.385 118.498 -2.113 RESID 22 (S): HA 4.056 4.056 4.254 -0.198 RESID 22 (S): C 176.813 176.813 176.421 0.392 RESID 22 (S): CA 63.866 63.866 62.172 1.694 RESID 22 (S): CB 62.898 62.898 63.173 -0.275 RESID 22 (S): H 8.271 8.271 7.617 0.654 RESID 23 (C): N 119.001 119.001 121.081 -2.080 RESID 23 (C): HA 3.990 3.990 4.057 -0.067 RESID 23 (C): C 177.594 177.594 176.531 1.063 RESID 23 (C): CA 64.429 64.429 62.577 1.852 RESID 23 (C): CB 26.940 26.940 27.428 -0.488 RESID 23 (C): H 8.161 8.161 8.477 -0.316 RESID 24 (L): N 117.814 117.814 120.473 -2.659 RESID 24 (L): HA 3.977 3.977 3.810 0.167 RESID 24 (L): C 177.944 177.944 178.450 -0.506 RESID 24 (L): CA 58.287 58.287 58.281 0.006 RESID 24 (L): CB 41.903 41.903 41.887 0.016 RESID 24 (L): H 8.106 8.106 7.560 0.546 RESID 25 (T): N 115.670 115.670 114.443 1.227 RESID 25 (T): HA 3.687 3.687 4.024 -0.337 RESID 25 (T): C 175.845 175.845 176.728 -0.883 RESID 25 (T): CA 68.306 68.306 67.413 0.893 RESID 25 (T): H 7.924 7.924 7.569 0.355 RESID 26 (V): N 118.809 118.809 121.109 -2.300 RESID 26 (V): HA 3.515 3.515 3.774 -0.259 RESID 26 (V): C 177.530 177.530 177.539 -0.009 RESID 26 (V): CA 67.281 67.281 66.582 0.699 RESID 26 (V): CB 31.724 31.724 31.424 0.300 RESID 26 (V): H 7.764 7.764 7.236 0.528 RESID 27 (L): N 117.958 117.958 121.254 -3.296 RESID 27 (L): HA 4.036 4.036 4.027 0.009 RESID 27 (L): C 178.163 178.163 178.650 -0.487 RESID 27 (L): CA 58.509 58.509 58.174 0.335 RESID 27 (L): CB 41.919 41.919 40.878 1.041 RESID 27 (L): H 7.912 7.912 8.129 -0.217 RESID 28 (V): N 114.472 114.472 114.769 -0.297 RESID 28 (V): HA 3.535 3.535 3.745 -0.210 RESID 28 (V): C 176.871 176.871 177.713 -0.842 RESID 28 (V): CA 65.977 65.977 65.595 0.382 RESID 28 (V): CB 31.934 31.934 30.713 1.221 RESID 28 (V): H 7.892 7.892 7.570 0.322 RESID 29 (F): N 115.206 115.206 117.676 -2.470 RESID 29 (F): HA 4.203 4.203 4.238 -0.035 RESID 29 (F): C 176.614 176.614 177.033 -0.419 RESID 29 (F): CA 60.964 60.964 60.813 0.151 RESID 29 (F): CB 39.752 39.752 39.122 0.630 RESID 29 (F): H 7.748 7.748 7.722 0.026 RESID 30 (Y): N 115.975 115.975 120.387 -4.412 RESID 30 (Y): HA 4.322 4.322 4.518 -0.196 RESID 30 (Y): C 175.553 175.553 176.063 -0.510 RESID 30 (Y): CA 59.598 59.598 60.389 -0.791 RESID 30 (Y): CB 39.763 39.763 40.140 -0.377 RESID 30 (Y): H 7.985 7.985 7.677 0.308 RESID 31 (L): N 120.780 120.780 120.055 0.725 RESID 31 (L): HA 4.427 4.427 4.767 -0.340 RESID 31 (L): CA 54.665 54.665 51.784 2.881 RESID 31 (L): CB 42.388 42.388 43.991 -1.603 RESID 31 (L): H 7.643 7.643 7.924 -0.281 RESID 34 (E): C 176.271 176.271 177.680 -1.409 RESID 34 (E): CA 57.590 57.590 55.063 2.527 RESID 35 (C): N 116.430 116.430 122.047 -5.617 RESID 35 (C): HA 4.367 4.367 4.359 0.008 RESID 35 (C): C 175.198 175.198 175.888 -0.690 RESID 35 (C): CA 60.293 60.293 59.828 0.465 RESID 35 (C): CB 28.130 28.130 27.402 0.728 RESID 35 (C): H 7.970 7.970 8.908 -0.938 RESID 36 (G): N 108.315 108.315 107.295 1.020 RESID 36 (G): C 174.610 174.610 175.002 -0.392 RESID 36 (G): CA 46.004 46.004 45.258 0.746 RESID 36 (G): H 8.120 8.120 8.050 0.070 RESID 37 (E): N 121.347 121.347 121.157 0.190 RESID 37 (E): HA 4.047 4.047 4.009 0.038 RESID 37 (E): C 177.338 177.338 177.946 -0.608 RESID 37 (E): CA 58.507 58.507 59.404 -0.897 RESID 37 (E): CB 29.570 29.570 29.647 -0.077 RESID 37 (E): H 8.423 8.423 7.498 0.925 RESID 38 (K): N 123.788 123.788 119.415 4.373 RESID 38 (K): HA 4.196 4.196 3.949 0.247 RESID 38 (K): C 177.976 177.976 178.601 -0.625 RESID 38 (K): CA 58.273 58.273 59.132 -0.859 RESID 38 (K): CB 31.649 31.649 31.746 -0.097 RESID 38 (K): H 8.211 8.211 8.100 0.111 RESID 39 (I): N 115.675 115.675 118.030 -2.355 RESID 39 (I): HA 3.608 3.608 3.796 -0.188 RESID 39 (I): C 177.204 177.204 177.949 -0.745 RESID 39 (I): CA 65.501 65.501 64.711 0.790 RESID 39 (I): H 7.933 7.933 7.614 0.319 RESID 40 (T): N 117.411 117.411 117.099 0.312 RESID 40 (T): HA 3.844 3.844 3.971 -0.127 RESID 40 (T): C 175.983 175.983 176.829 -0.846 RESID 40 (T): CA 67.360 67.360 66.273 1.087 RESID 40 (T): H 8.362 8.362 7.484 0.878 RESID 41 (L): N 123.059 123.059 122.519 0.540 RESID 41 (L): HA 4.016 4.016 4.292 -0.276 RESID 41 (L): C 178.914 178.914 178.238 0.676 RESID 41 (L): CA 58.366 58.366 57.381 0.985 RESID 41 (L): CB 42.050 42.050 41.066 0.984 RESID 41 (L): H 8.282 8.282 8.054 0.228 RESID 42 (C): N 118.762 118.762 119.454 -0.692 RESID 42 (C): HA 3.936 3.936 4.009 -0.073 RESID 42 (C): C 176.607 176.607 176.873 -0.266 RESID 42 (C): CA 64.317 64.317 63.645 0.672 RESID 42 (C): CB 26.919 26.919 27.600 -0.681 RESID 42 (C): H 8.195 8.195 7.795 0.400 RESID 43 (I): N 117.589 117.589 119.771 -2.182 RESID 43 (I): HA 3.607 3.607 3.605 0.002 RESID 43 (I): C 177.323 177.323 177.634 -0.311 RESID 43 (I): CA 65.249 65.249 65.330 -0.081 RESID 43 (I): CB 38.038 38.038 37.852 0.186 RESID 43 (I): H 8.428 8.428 8.014 0.414 RESID 44 (S): N 115.950 115.950 116.778 -0.828 RESID 44 (S): HA 4.012 4.012 4.123 -0.111 RESID 44 (S): C 176.965 176.965 176.671 0.294 RESID 44 (S): CA 63.575 63.575 62.132 1.443 RESID 44 (S): H 7.984 7.984 7.508 0.476 RESID 45 (V): N 123.544 123.544 121.576 1.968 RESID 45 (V): HA 3.548 3.548 3.662 -0.114 RESID 45 (V): C 177.139 177.139 177.630 -0.491 RESID 45 (V): CA 67.233 67.233 66.466 0.767 RESID 45 (V): CB 31.642 31.642 31.486 0.156 RESID 45 (V): H 8.280 8.280 8.015 0.265 RESID 46 (L): N 119.883 119.883 120.721 -0.838 RESID 46 (L): HA 3.943 3.943 3.949 -0.006 RESID 46 (L): C 180.125 180.125 179.242 0.883 RESID 46 (L): CA 58.600 58.600 58.233 0.367 RESID 46 (L): CB 42.012 42.012 41.819 0.194 RESID 46 (L): H 8.117 8.117 7.359 0.758 RESID 47 (L): N 120.193 120.193 119.210 0.983 RESID 47 (L): HA 4.004 4.004 3.819 0.185 RESID 47 (L): C 178.370 178.370 179.068 -0.698 RESID 47 (L): CA 58.426 58.426 58.810 -0.384 RESID 47 (L): CB 42.055 42.055 41.694 0.361 RESID 47 (L): H 8.933 8.933 7.809 1.124 RESID 48 (S): N 115.861 115.861 114.754 1.107 RESID 48 (S): HA 4.013 4.013 4.168 -0.155 RESID 48 (S): C 175.642 175.642 176.830 -1.188 RESID 48 (S): CA 63.571 63.571 61.959 1.612 RESID 48 (S): CB 62.879 62.879 63.141 -0.262 RESID 48 (S): H 7.996 7.996 7.693 0.303 RESID 49 (L): N 120.673 120.673 122.293 -1.620 RESID 49 (L): HA 4.035 4.035 4.130 -0.095 RESID 49 (L): C 178.229 178.229 179.488 -1.259 RESID 49 (L): CA 58.283 58.283 58.066 0.217 RESID 49 (L): CB 41.946 41.946 42.054 -0.108 RESID 49 (L): H 8.352 8.352 8.665 -0.313 RESID 50 (T): N 115.582 115.582 113.871 1.711 RESID 50 (T): HA 3.672 3.672 4.114 -0.442 RESID 50 (T): C 175.877 175.877 176.340 -0.463 RESID 50 (T): CA 68.628 68.628 65.789 2.839 RESID 50 (T): H 7.937 7.937 8.389 -0.452 RESID 51 (V): N 119.774 119.774 122.856 -3.082 RESID 51 (V): HA 3.498 3.498 3.835 -0.337 RESID 51 (V): C 177.162 177.162 177.644 -0.482 RESID 51 (V): CA 67.585 67.585 66.675 0.910 RESID 51 (V): CB 31.521 31.521 31.585 -0.064 RESID 51 (V): H 8.115 8.115 7.920 0.195 RESID 52 (F): N 118.808 118.808 120.527 -1.719 RESID 52 (F): HA 4.122 4.122 4.300 -0.178 RESID 52 (F): C 176.697 176.697 176.871 -0.174 RESID 52 (F): CA 61.771 61.771 61.028 0.743 RESID 52 (F): CB 39.262 39.262 39.047 0.214 RESID 52 (F): H 8.256 8.256 8.682 -0.426 RESID 53 (L): N 117.267 117.267 121.871 -4.604 RESID 53 (L): HA 3.893 3.893 3.511 0.382 RESID 53 (L): C 179.319 179.319 177.702 1.617 RESID 53 (L): CA 57.985 57.985 57.964 0.021 RESID 53 (L): CB 41.827 41.827 41.436 0.391 RESID 53 (L): H 8.443 8.443 7.495 0.948 RESID 54 (L): N 119.762 119.762 119.187 0.575 RESID 54 (L): HA 4.054 4.054 3.963 0.091 RESID 54 (L): C 178.827 178.827 179.572 -0.745 RESID 54 (L): CA 58.105 58.105 57.492 0.613 RESID 54 (L): CB 41.947 41.947 40.551 1.396 RESID 54 (L): H 8.205 8.205 7.434 0.771 RESID 55 (L): N 118.585 118.585 119.166 -0.581 RESID 55 (L): HA 4.077 4.077 3.907 0.170 RESID 55 (L): C 178.909 178.909 178.545 0.364 RESID 55 (L): CA 58.108 58.108 57.914 0.194 RESID 55 (L): CB 41.979 41.979 41.739 0.240 RESID 55 (L): H 8.179 8.179 7.494 0.685 RESID 56 (I): N 116.079 116.079 115.680 0.399 RESID 56 (I): HA 3.729 3.729 3.884 -0.155 RESID 56 (I): C 176.988 176.988 177.959 -0.971 RESID 56 (I): CA 64.257 64.257 63.563 0.694 RESID 56 (I): CB 37.417 37.417 36.563 0.854 RESID 56 (I): H 8.040 8.040 7.396 0.644 RESID 57 (T): N 110.105 110.105 109.190 0.915 RESID 57 (T): HA 4.015 4.015 4.205 -0.190 RESID 57 (T): C 175.435 175.435 175.707 -0.272 RESID 57 (T): CA 65.067 65.067 64.205 0.862 RESID 57 (T): CB 69.179 69.179 68.754 0.425 RESID 57 (T): H 7.655 7.655 7.777 -0.122 RESID 58 (E): N 117.313 117.313 121.445 -4.132 RESID 58 (E): HA 4.333 4.333 4.293 0.040 RESID 58 (E): C 176.940 176.940 178.129 -1.189 RESID 58 (E): CA 57.068 57.068 58.128 -1.060 RESID 58 (E): CB 29.396 29.396 30.332 -0.936 RESID 58 (E): H 7.521 7.521 7.845 -0.324 RESID 59 (I): N 114.870 114.870 113.894 0.976 RESID 59 (I): HA 4.089 4.089 4.096 -0.007 RESID 59 (I): C 175.456 175.456 176.249 -0.793 RESID 59 (I): CA 62.434 62.434 62.221 0.213 RESID 59 (I): CB 38.657 38.657 38.722 -0.065 RESID 59 (I): H 7.579 7.579 7.353 0.226 RESID 60 (I): N 119.354 119.354 117.847 1.507 RESID 60 (I): HA 4.304 4.304 3.866 0.438 RESID 60 (I): CA 59.617 59.617 61.397 -1.780 RESID 60 (I): CB 38.862 38.862 36.617 2.245 RESID 60 (I): H 7.629 7.629 7.557 0.072 RESID 61 (P): HA 4.400 4.400 4.314 0.086 RESID 61 (P): C 177.144 177.144 176.197 0.947 RESID 61 (P): CA 63.808 63.808 63.857 -0.049 RESID 61 (P): CB 31.882 31.882 32.461 -0.578 RESID 62 (S): N 114.474 114.474 113.118 1.356 RESID 62 (S): HA 4.434 4.434 4.583 -0.149 RESID 62 (S): C 175.161 175.161 173.888 1.273 RESID 62 (S): CA 59.047 59.047 57.311 1.736 RESID 62 (S): CB 63.704 63.704 64.603 -0.899 RESID 62 (S): H 8.186 8.186 7.757 0.429 RESID 63 (T): N 113.573 113.573 117.897 -4.324 RESID 63 (T): HA 4.319 4.319 4.375 -0.056 RESID 63 (T): C 174.834 174.834 174.789 0.045 RESID 63 (T): CA 62.377 62.377 61.058 1.319 RESID 63 (T): CB 69.422 69.422 68.922 0.500 RESID 63 (T): H 7.963 7.963 8.355 -0.392 RESID 64 (S): N 116.598 116.598 116.202 0.396 RESID 64 (S): HA 4.428 4.428 4.593 -0.165 RESID 64 (S): C 174.618 174.618 174.777 -0.159 RESID 64 (S): CA 59.045 59.045 57.898 1.147 RESID 64 (S): CB 63.700 63.700 64.225 -0.525 RESID 64 (S): H 8.052 8.052 7.695 0.357 RESID 65 (S): N 116.673 116.673 115.719 0.954 RESID 65 (S): HA 4.432 4.432 4.263 0.169 RESID 65 (S): C 174.335 174.335 174.474 -0.139 RESID 65 (S): CA 58.927 58.927 59.892 -0.965 RESID 65 (S): CB 63.621 63.621 63.264 0.357 RESID 65 (S): H 8.114 8.114 8.326 -0.212 RESID 66 (V): N 119.054 119.054 116.758 2.296 RESID 66 (V): HA 4.170 4.170 4.274 -0.104 RESID 66 (V): C 175.278 175.278 174.957 0.321 RESID 66 (V): CA 62.062 62.062 61.040 1.022 RESID 66 (V): CB 32.629 32.629 33.015 -0.386 RESID 66 (V): H 7.740 7.740 7.578 0.162 RESID 67 (S): N 118.882 118.882 117.013 1.869 RESID 67 (S): HA 4.704 4.704 4.369 0.335 RESID 67 (S): CA 56.715 56.715 57.979 -1.264 RESID 67 (S): CB 63.624 63.624 62.906 0.718 RESID 67 (S): H 8.060 8.060 8.445 -0.385 RESID 68 (P): HA 4.400 4.400 4.584 -0.184 RESID 68 (P): C 176.925 176.925 176.494 0.431 RESID 68 (P): CA 63.748 63.748 62.730 1.018 RESID 68 (P): CB 32.005 32.005 32.402 -0.397 RESID 69 (S): N 114.930 114.930 114.054 0.876 RESID 69 (S): HA 4.422 4.422 4.340 0.082 RESID 69 (S): C 175.617 175.617 176.075 -0.458 RESID 69 (S): CA 58.697 58.697 60.071 -1.374 RESID 69 (S): CB 63.804 63.804 63.524 0.280 RESID 69 (S): H 8.205 8.205 8.680 -0.475 RESID 70 (I): N 120.840 120.840 123.157 -2.317 RESID 70 (I): HA 3.992 3.992 3.915 0.077 RESID 70 (I): C 177.524 177.524 176.560 0.964 RESID 70 (I): CA 64.335 64.335 61.783 2.552 RESID 70 (I): CB 37.460 37.460 37.912 -0.452 RESID 70 (I): H 8.283 8.283 8.259 0.024 RESID 71 (G): N 107.823 107.823 107.437 0.386 RESID 71 (G): C 175.296 175.296 175.919 -0.623 RESID 71 (G): CA 47.455 47.455 47.078 0.377 RESID 71 (G): H 8.557 8.557 8.619 -0.062 RESID 72 (E): N 120.835 120.835 120.797 0.038 RESID 72 (E): HA 3.847 3.847 4.189 -0.342 RESID 72 (E): C 178.198 178.198 178.678 -0.480 RESID 72 (E): CA 60.117 60.117 58.330 1.787 RESID 72 (E): CB 29.393 29.393 29.443 -0.050 RESID 72 (E): H 7.922 7.922 7.487 0.435 RESID 73 (Y): N 117.375 117.375 120.227 -2.852 RESID 73 (Y): HA 4.162 4.162 4.326 -0.164 RESID 73 (Y): C 179.912 179.912 178.055 1.857 RESID 73 (Y): CA 62.155 62.155 58.948 3.207 RESID 73 (Y): CB 38.766 38.766 37.825 0.940 RESID 73 (Y): H 8.062 8.062 7.437 0.625 RESID 74 (L): N 121.493 121.493 119.363 2.130 RESID 74 (L): HA 4.049 4.049 4.156 -0.107 RESID 74 (L): C 178.063 178.063 179.215 -1.152 RESID 74 (L): CA 58.495 58.495 58.469 0.026 RESID 74 (L): CB 41.847 41.847 41.814 0.033 RESID 74 (L): H 8.552 8.552 8.731 -0.179 RESID 75 (L): N 120.375 120.375 119.020 1.355 RESID 75 (L): HA 4.040 4.040 4.110 -0.070 RESID 75 (L): C 178.515 178.515 179.248 -0.733 RESID 75 (L): CA 58.638 58.638 58.116 0.522 RESID 75 (L): CB 42.039 42.039 41.148 0.891 RESID 75 (L): H 8.276 8.276 7.594 0.682 RESID 76 (F): N 116.626 116.626 119.802 -3.176 RESID 76 (F): HA 4.079 4.079 4.174 -0.095 RESID 76 (F): C 177.399 177.399 178.320 -0.921 RESID 76 (F): CA 61.734 61.734 62.256 -0.522 RESID 76 (F): CB 38.741 38.741 38.527 0.214 RESID 76 (F): H 8.454 8.454 8.139 0.315 RESID 77 (T): N 116.080 116.080 115.907 0.173 RESID 77 (T): HA 3.687 3.687 3.959 -0.272 RESID 77 (T): C 176.018 176.018 176.939 -0.921 RESID 77 (T): CA 68.640 68.640 67.051 1.589 RESID 77 (T): H 8.224 8.224 8.698 -0.474 RESID 78 (M): N 119.394 119.394 120.868 -1.474 RESID 78 (M): HA 4.129 4.129 4.116 0.013 RESID 78 (M): C 179.608 179.608 178.831 0.777 RESID 78 (M): CA 58.831 58.831 59.774 -0.943 RESID 78 (M): CB 31.590 31.590 32.507 -0.917 RESID 78 (M): H 8.372 8.372 7.851 0.521 RESID 79 (I): N 121.819 121.819 119.202 2.617 RESID 79 (I): HA 3.550 3.550 3.773 -0.223 RESID 79 (I): C 176.426 176.426 177.897 -1.471 RESID 79 (I): CA 65.876 65.876 64.515 1.361 RESID 79 (I): CB 37.673 37.673 37.001 0.672 RESID 79 (I): H 8.391 8.391 8.441 -0.050 RESID 80 (F): N 119.916 119.916 121.777 -1.861 RESID 80 (F): HA 4.053 4.053 4.151 -0.098 RESID 80 (F): C 178.568 178.568 177.535 1.033 RESID 80 (F): CA 62.307 62.307 62.612 -0.305 RESID 80 (F): CB 38.774 38.774 39.318 -0.544 RESID 80 (F): H 8.479 8.479 8.336 0.143 RESID 81 (V): N 120.191 120.191 116.051 4.140 RESID 81 (V): HA 3.453 3.453 3.736 -0.283 RESID 81 (V): C 178.225 178.225 177.782 0.443 RESID 81 (V): CA 67.408 67.408 65.837 1.571 RESID 81 (V): CB 31.556 31.556 30.481 1.075 RESID 81 (V): H 8.928 8.928 8.756 0.172 RESID 82 (T): N 115.930 115.930 117.840 -1.910 RESID 82 (T): HA 3.636 3.636 4.062 -0.426 RESID 82 (T): C 176.420 176.420 176.670 -0.250 RESID 82 (T): CA 68.570 68.570 66.863 1.707 RESID 82 (T): CB 68.202 68.202 68.653 -0.451 RESID 82 (T): H 7.969 7.969 7.392 0.577 RESID 83 (L): N 119.780 119.780 120.803 -1.023 RESID 83 (L): HA 3.847 3.847 3.910 -0.063 RESID 83 (L): C 178.214 178.214 178.572 -0.358 RESID 83 (L): CA 58.237 58.237 57.824 0.413 RESID 83 (L): CB 41.791 41.791 41.267 0.525 RESID 83 (L): H 8.483 8.483 7.610 0.873 RESID 84 (S): N 114.559 114.559 115.715 -1.156 RESID 84 (S): HA 4.099 4.099 3.995 0.104 RESID 84 (S): C 176.799 176.799 176.597 0.202 RESID 84 (S): CA 63.609 63.609 62.243 1.366 RESID 84 (S): CB 63.110 63.110 62.918 0.192 RESID 84 (S): H 8.023 8.023 7.773 0.250 RESID 85 (I): N 123.962 123.962 121.417 2.545 RESID 85 (I): HA 3.604 3.604 3.857 -0.253 RESID 85 (I): C 177.487 177.487 178.243 -0.756 RESID 85 (I): CA 65.759 65.759 64.794 0.965 RESID 85 (I): CB 37.887 37.887 37.874 0.013 RESID 85 (I): H 8.054 8.054 7.673 0.381 RESID 86 (V): N 118.744 118.744 120.596 -1.852 RESID 86 (V): HA 3.519 3.519 3.602 -0.083 RESID 86 (V): C 177.557 177.557 177.979 -0.422 RESID 86 (V): CA 67.535 67.535 66.516 1.019 RESID 86 (V): CB 31.466 31.466 31.606 -0.140 RESID 86 (V): H 8.158 8.158 7.264 0.894 RESID 87 (I): N 117.206 117.206 120.581 -3.375 RESID 87 (I): HA 3.604 3.604 4.025 -0.421 RESID 87 (I): C 177.283 177.283 178.531 -1.248 RESID 87 (I): CA 65.676 65.676 64.300 1.376 RESID 87 (I): CB 37.589 37.589 36.701 0.888 RESID 87 (I): H 8.459 8.459 8.371 0.088 RESID 88 (T): N 116.158 116.158 116.700 -0.542 RESID 88 (T): HA 3.672 3.672 4.156 -0.484 RESID 88 (T): C 175.485 175.485 177.247 -1.762 RESID 88 (T): CA 68.549 68.549 67.027 1.522 RESID 88 (T): CB 68.127 68.127 68.358 -0.231 RESID 88 (T): H 7.776 7.776 8.710 -0.934 RESID 89 (V): N 117.985 117.985 121.114 -3.129 RESID 89 (V): HA 3.543 3.543 3.821 -0.278 RESID 89 (V): C 177.393 177.393 177.691 -0.298 RESID 89 (V): CA 66.590 66.590 65.984 0.606 RESID 89 (V): CB 31.778 31.778 31.496 0.282 RESID 89 (V): H 8.206 8.206 7.499 0.707 RESID 90 (F): N 116.709 116.709 119.374 -2.665 RESID 90 (F): HA 4.378 4.378 4.252 0.126 RESID 90 (F): C 177.305 177.305 177.887 -0.582 RESID 90 (F): CA 61.119 61.119 61.576 -0.457 RESID 90 (F): CB 39.385 39.385 38.205 1.181 RESID 90 (F): H 7.956 7.956 7.568 0.388 RESID 91 (V): N 116.565 116.565 120.015 -3.450 RESID 91 (V): HA 3.835 3.835 3.794 0.041 RESID 91 (V): C 176.927 176.927 176.870 0.057 RESID 91 (V): CA 65.347 65.347 66.447 -1.100 RESID 91 (V): CB 31.867 31.867 32.240 -0.373 RESID 91 (V): H 8.239 8.239 8.720 -0.481 RESID 92 (L): N 117.443 117.443 116.598 0.845 RESID 92 (L): HA 4.194 4.194 4.352 -0.158 RESID 92 (L): C 177.180 177.180 177.866 -0.686 RESID 92 (L): CA 56.184 56.184 56.124 0.060 RESID 92 (L): CB 41.944 41.944 41.842 0.102 RESID 92 (L): H 7.967 7.967 7.544 0.423 RESID 93 (N): N 116.705 116.705 117.076 -0.371 RESID 93 (N): HA 4.647 4.647 4.573 0.074 RESID 93 (N): C 175.129 175.129 175.370 -0.241 RESID 93 (N): CA 53.854 53.854 55.221 -1.367 RESID 93 (N): CB 39.395 39.395 39.817 -0.422 RESID 93 (N): H 7.683 7.683 7.498 0.185 RESID 94 (V): N 118.224 118.224 115.484 2.740 RESID 94 (V): HA 3.961 3.961 3.848 0.113 RESID 94 (V): C 175.600 175.600 173.578 2.022 RESID 94 (V): CA 62.825 62.825 61.013 1.812 RESID 94 (V): CB 32.214 32.214 34.130 -1.916 RESID 94 (V): H 7.627 7.627 7.781 -0.154 RESID 95 (H): N 120.999 120.999 123.459 -2.460 RESID 95 (H): HA 4.593 4.593 5.095 -0.502 RESID 95 (H): C 174.146 174.146 174.188 -0.042 RESID 95 (H): CA 55.666 55.666 55.325 0.341 RESID 95 (H): CB 29.736 29.736 29.160 0.576 RESID 95 (H): H 8.263 8.263 8.081 0.182 RESID 96 (H): N 122.740 122.740 122.903 -0.163 RESID 96 (H): HA 4.633 4.633 4.483 0.150 RESID 96 (H): CA 55.895 55.895 57.118 -1.223 RESID 96 (H): CB 29.750 29.750 30.842 -1.092 RESID 96 (H): H 8.298 8.298 9.088 -0.790 RESID 97 (R): N 118.503 118.503 120.309 -1.806 RESID 97 (R): HA 4.312 4.312 4.698 -0.386 RESID 97 (R): C 175.776 175.776 174.978 0.798 RESID 97 (R): CA 56.225 56.225 55.239 0.986 RESID 97 (R): CB 30.912 30.912 31.601 -0.689 RESID 97 (R): H 8.250 8.250 8.236 0.014 RESID 98 (S): N 118.482 118.482 115.018 3.464 RESID 98 (S): HA 4.722 4.722 4.922 -0.200 RESID 98 (S): CA 56.547 56.547 56.319 0.228 RESID 98 (S): CB 63.624 63.624 64.692 -1.068 RESID 98 (S): H 8.254 8.254 8.320 -0.066 RESID 99 (P): HA 4.403 4.403 4.509 -0.106 RESID 99 (P): C 176.899 176.899 176.962 -0.063 RESID 99 (P): CA 63.701 63.701 64.445 -0.744 RESID 99 (P): CB 31.949 31.949 32.556 -0.607 RESID 100 (E): N 120.187 120.187 113.935 6.252 RESID 100 (E): HA 4.288 4.288 4.399 -0.111 RESID 100 (E): C 176.593 176.593 175.460 1.133 RESID 100 (E): CA 56.722 56.722 56.642 0.080 RESID 100 (E): CB 29.999 29.999 30.460 -0.461 RESID 100 (E): H 8.401 8.401 8.201 0.200 RESID 101 (T): N 113.968 113.968 113.691 0.277 RESID 101 (T): HA 4.286 4.286 4.461 -0.175 RESID 101 (T): C 174.525 174.525 173.969 0.556 RESID 101 (T): CA 61.956 61.956 62.227 -0.271 RESID 101 (T): CB 69.697 69.697 69.613 0.084 RESID 101 (T): H 7.945 7.945 7.842 0.103 RESID 102 (H): N 120.322 120.322 121.544 -1.222 RESID 102 (H): HA 4.741 4.741 4.651 0.090 RESID 102 (H): C 174.783 174.783 175.331 -0.548 RESID 102 (H): CA 55.701 55.701 56.245 -0.544 RESID 102 (H): CB 29.093 29.093 31.150 -2.057 RESID 102 (H): H 8.455 8.455 8.362 0.093 RESID 103 (T): N 114.282 114.282 116.021 -1.739 RESID 103 (T): HA 4.352 4.352 4.275 0.077 RESID 103 (T): C 175.104 175.104 174.715 0.389 RESID 103 (T): CA 62.057 62.057 62.301 -0.244 RESID 103 (T): CB 69.966 69.966 69.326 0.640 RESID 103 (T): H 8.069 8.069 7.934 0.135 RESID 104 (G): N 111.159 111.159 109.710 1.449 RESID 104 (G): C 174.776 174.776 174.329 0.447 RESID 104 (G): CA 45.588 45.588 44.826 0.762 RESID 104 (G): H 8.393 8.393 8.451 -0.058 RESID 105 (G): N 108.657 108.657 108.992 -0.335 RESID 105 (G): C 174.957 174.957 174.928 0.029 RESID 105 (G): CA 45.612 45.612 44.621 0.991 RESID 105 (G): H 8.275 8.275 9.701 -1.427 RESID 106 (G): N 108.870 108.870 107.502 1.368 RESID 106 (G): C 174.877 174.877 175.084 -0.207 RESID 106 (G): CA 45.665 45.665 45.583 0.082 RESID 106 (G): H 8.357 8.357 9.378 -1.021 RESID 107 (G): N 108.476 108.476 108.736 -0.260 RESID 107 (G): C 174.877 174.877 175.516 -0.639 RESID 107 (G): CA 45.696 45.696 45.717 -0.021 RESID 107 (G): H 8.330 8.330 8.125 0.205 RESID 108 (G): N 108.486 108.486 109.530 -1.044 RESID 108 (G): C 175.345 175.345 175.507 -0.162 RESID 108 (G): CA 45.763 45.763 44.512 1.251 RESID 108 (G): H 8.328 8.328 8.413 -0.085 RESID 109 (I): N 120.433 120.433 120.216 0.217 RESID 109 (I): HA 3.968 3.968 3.989 -0.021 RESID 109 (I): C 176.127 176.127 177.039 -0.912 RESID 109 (I): CA 62.735 62.735 63.312 -0.577 RESID 109 (I): CB 38.125 38.125 37.824 0.301 RESID 109 (I): H 8.192 8.192 7.911 0.281 RESID 110 (D): N 121.148 121.148 119.417 1.731 RESID 110 (D): HA 4.306 4.306 4.601 -0.295 RESID 110 (D): C 177.651 177.651 178.276 -0.625 RESID 110 (D): CA 56.776 56.776 57.874 -1.098 RESID 110 (D): CB 41.097 41.097 40.987 0.110 RESID 110 (D): H 8.427 8.427 8.563 -0.136 RESID 111 (R): N 119.228 119.228 119.177 0.051 RESID 111 (R): HA 3.996 3.996 4.275 -0.279 RESID 111 (R): C 177.786 177.786 178.990 -1.204 RESID 111 (R): CA 58.942 58.942 59.052 -0.110 RESID 111 (R): CB 30.196 30.196 29.996 0.200 RESID 111 (R): H 7.850 7.850 8.400 -0.550 RESID 112 (I): N 118.000 118.000 119.604 -1.604 RESID 112 (I): HA 3.813 3.813 4.107 -0.294 RESID 112 (I): C 177.496 177.496 177.871 -0.375 RESID 112 (I): CA 64.812 64.812 62.245 2.567 RESID 112 (I): CB 37.727 37.727 36.861 0.866 RESID 112 (I): H 7.764 7.764 7.863 -0.099 RESID 113 (F): N 118.367 118.367 122.057 -3.690 RESID 113 (F): HA 4.255 4.255 4.260 -0.005 RESID 113 (F): C 177.218 177.218 177.293 -0.075 RESID 113 (F): CA 61.433 61.433 62.298 -0.865 RESID 113 (F): CB 38.807 38.807 39.151 -0.344 RESID 113 (F): H 7.963 7.963 7.819 0.144 RESID 114 (L): N 118.921 118.921 118.090 0.831 RESID 114 (L): HA 3.997 3.997 3.931 0.066 RESID 114 (L): C 178.297 178.297 178.351 -0.054 RESID 114 (L): CA 58.611 58.611 58.235 0.376 RESID 114 (L): CB 41.952 41.952 41.209 0.743 RESID 114 (L): H 7.939 7.939 7.934 0.005 RESID 115 (W): N 117.464 117.464 119.460 -1.996 RESID 115 (W): HA 4.374 4.374 4.365 0.009 RESID 115 (W): C 178.572 178.572 178.255 0.317 RESID 115 (W): CA 60.922 60.922 59.798 1.124 RESID 115 (W): CB 28.507 28.507 29.756 -1.249 RESID 115 (W): H 7.969 7.969 7.607 0.362 RESID 116 (M): N 117.069 117.069 118.876 -1.807 RESID 116 (M): HA 4.065 4.065 4.214 -0.149 RESID 116 (M): C 177.425 177.425 178.187 -0.762 RESID 116 (M): CA 59.289 59.289 59.098 0.191 RESID 116 (M): CB 31.692 31.692 32.509 -0.817 RESID 116 (M): H 8.465 8.465 7.703 0.762 RESID 117 (F): N 118.755 118.755 117.711 1.044 RESID 117 (F): HA 4.099 4.099 4.090 0.009 RESID 117 (F): C 177.965 177.965 178.299 -0.334 RESID 117 (F): CA 61.708 61.708 62.230 -0.522 RESID 117 (F): CB 39.185 39.185 38.239 0.946 RESID 117 (F): H 8.418 8.418 7.827 0.591 RESID 118 (I): N 119.133 119.133 115.246 3.887 RESID 118 (I): HA 3.344 3.344 3.912 -0.568 RESID 118 (I): C 177.244 177.244 177.463 -0.219 RESID 118 (I): CA 65.825 65.825 64.062 1.763 RESID 118 (I): CB 37.548 37.548 37.842 -0.294 RESID 118 (I): H 8.266 8.266 7.666 0.600 RESID 119 (I): N 118.846 118.846 121.476 -2.630 RESID 119 (I): HA 3.572 3.572 3.935 -0.363 RESID 119 (I): C 177.523 177.523 177.409 0.114 RESID 119 (I): CA 65.889 65.889 65.198 0.691 RESID 119 (I): CB 37.564 37.564 38.273 -0.709 RESID 119 (I): H 8.308 8.308 7.287 1.021 RESID 120 (V): N 119.228 119.228 117.956 1.272 RESID 120 (V): HA 3.508 3.508 3.851 -0.343 RESID 120 (V): C 177.651 177.651 177.171 0.480 RESID 120 (V): CA 67.601 67.601 65.072 2.529 RESID 120 (V): CB 31.406 31.406 30.694 0.712 RESID 120 (V): H 8.399 8.399 7.959 0.440 RESID 121 (C): N 117.151 117.151 119.254 -2.103 RESID 121 (C): HA 3.903 3.903 3.968 -0.065 RESID 121 (C): C 177.719 177.719 176.999 0.720 RESID 121 (C): CA 64.298 64.298 63.844 0.454 RESID 121 (C): CB 26.677 26.677 27.182 -0.505 RESID 121 (C): H 8.008 8.008 7.430 0.578 RESID 122 (L): N 121.402 121.402 120.347 1.055 RESID 122 (L): HA 3.983 3.983 4.166 -0.183 RESID 122 (L): C 178.282 178.282 178.752 -0.470 RESID 122 (L): CA 58.545 58.545 57.797 0.748 RESID 122 (L): CB 41.966 41.966 41.348 0.618 RESID 122 (L): H 8.417 8.417 7.552 0.865 RESID 123 (L): N 118.543 118.543 120.021 -1.478 RESID 123 (L): HA 3.920 3.920 3.992 -0.072 RESID 123 (L): C 179.028 179.028 178.753 0.275 RESID 123 (L): CA 58.117 58.117 58.562 -0.445 RESID 123 (L): CB 42.056 42.056 40.919 1.137 RESID 123 (L): H 8.590 8.590 7.748 0.842 RESID 124 (G): N 104.896 104.896 105.040 -0.144 RESID 124 (G): C 173.932 173.932 175.907 -1.975 RESID 124 (G): CA 47.227 47.227 47.395 -0.168 RESID 124 (G): H 8.601 8.601 8.244 0.357 RESID 125 (T): N 115.403 115.403 119.271 -3.868 RESID 125 (T): HA 3.686 3.686 3.772 -0.086 RESID 125 (T): C 176.407 176.407 176.469 -0.062 RESID 125 (T): CA 67.565 67.565 66.896 0.669 RESID 125 (T): CB 68.143 68.143 68.783 -0.640 RESID 125 (T): H 7.734 7.734 7.358 0.376 RESID 126 (V): N 119.056 119.056 121.545 -2.489 RESID 126 (V): HA 3.539 3.539 3.776 -0.237 RESID 126 (V): C 177.628 177.628 178.222 -0.594 RESID 126 (V): CA 66.601 66.601 66.754 -0.153 RESID 126 (V): CB 31.494 31.494 31.352 0.142 RESID 126 (V): H 8.015 8.015 8.392 -0.377 RESID 127 (G): N 104.644 104.644 106.983 -2.339 RESID 127 (G): C 173.933 173.933 176.029 -2.096 RESID 127 (G): CA 47.281 47.281 47.265 0.016 RESID 127 (G): H 8.248 8.248 8.522 -0.274 RESID 128 (L): N 117.354 117.354 120.482 -3.128 RESID 128 (L): HA 4.012 4.012 4.126 -0.114 RESID 128 (L): C 177.443 177.443 177.733 -0.290 RESID 128 (L): CA 56.626 56.626 56.529 0.097 RESID 128 (L): CB 42.260 42.260 41.518 0.742 RESID 128 (L): H 7.568 7.568 7.506 0.062 RESID 129 (F): N 113.971 113.971 115.759 -1.788 RESID 129 (F): HA 4.458 4.458 4.305 0.153 RESID 129 (F): C 176.216 176.216 176.291 -0.075 RESID 129 (F): CA 58.385 58.385 59.625 -1.240 RESID 129 (F): CB 39.719 39.719 39.694 0.025 RESID 129 (F): H 7.639 7.639 7.447 0.192 RESID 130 (L): N 117.752 117.752 119.486 -1.734 RESID 130 (L): HA 4.433 4.433 4.148 0.285 RESID 130 (L): CA 54.156 54.156 54.587 -0.431 RESID 130 (L): H 8.099 8.099 7.553 0.546 RESID 131 (P): HA 4.450 4.450 4.824 -0.374 RESID 131 (P): CA 63.899 63.899 62.037 1.862 RESID 132 (P): HA 4.262 4.262 4.430 -0.168 RESID 132 (P): C 177.616 177.616 177.991 -0.375 RESID 132 (P): CA 64.980 64.980 64.955 0.025 RESID 132 (P): CB 31.625 31.625 32.357 -0.732 RESID 133 (W): N 115.508 115.508 119.509 -4.001 RESID 133 (W): HA 4.592 4.592 4.534 0.058 RESID 133 (W): C 176.842 176.842 176.501 0.341 RESID 133 (W): CA 57.283 57.283 59.513 -2.230 RESID 133 (W): CB 28.596 28.596 29.577 -0.981 RESID 133 (W): H 7.311 7.311 8.328 -1.017 RESID 134 (L): N 119.570 119.570 114.924 4.646 RESID 134 (L): HA 4.177 4.177 4.636 -0.459 RESID 134 (L): C 175.768 175.768 176.437 -0.669 RESID 134 (L): CA 55.621 55.621 53.723 1.898 RESID 134 (L): CB 42.648 42.648 41.734 0.914 RESID 134 (L): H 7.453 7.453 7.629 -0.176 RESID 135 (A): N 119.004 119.004 122.777 -3.773 RESID 135 (A): HA 4.223 4.223 4.240 -0.017 RESID 135 (A): C 177.170 177.170 178.081 -0.911 RESID 135 (A): CA 52.456 52.456 54.320 -1.864 RESID 135 (A): CB 19.736 19.736 19.437 0.299 RESID 135 (A): H 7.541 7.541 7.449 0.092 RESID 136 (G): N 105.879 105.879 106.673 -0.794 RESID 136 (G): C 173.042 173.042 174.674 -1.632 RESID 136 (G): CA 45.693 45.693 45.393 0.300 RESID 136 (G): H 7.846 7.846 8.181 -0.335 N HA C CA CB H RESID 6 (L): -1.570 -0.291 ----- 2.262 -0.383 0.197 RESID 7 (P): ----- -0.169 0.406 2.595 -0.810 ----- RESID 8 (L): 1.783 -0.155 -0.357 0.668 0.358 -0.288 RESID 9 (F): -1.151 0.074 0.389 -0.736 0.281 0.161 RESID 10 (Y): -0.815 -0.062 -0.318 -0.818 0.331 -0.180 RESID 11 (T): 0.674 -0.224 -0.413 0.606 -0.679 -0.009 RESID 12 (I): -1.926 -0.043 -2.015 1.717 1.532 0.812 RESID 13 (N): -4.072 -0.006 -1.836 0.257 0.553 -0.301 RESID 14 (L): -4.214 0.284 -0.369 -0.391 -0.681 0.147 RESID 15 (I): -2.364 -0.050 ----- 3.090 -0.574 0.086 RESID 17 (P): ----- -0.156 -0.810 1.335 0.137 ----- RESID 18 (C): -3.308 0.026 0.767 0.954 -0.224 0.025 RESID 19 (L): 3.155 -0.153 -0.236 1.221 0.385 1.220 RESID 20 (L): -1.850 0.051 -0.430 0.421 -0.082 0.887 RESID 21 (I): 3.698 -0.256 -0.238 0.765 0.704 0.070 RESID 22 (S): -2.113 -0.198 0.392 1.694 -0.275 0.654 RESID 23 (C): -2.080 -0.067 1.063 1.852 -0.488 -0.316 RESID 24 (L): -2.659 0.167 -0.506 0.006 0.016 0.546 RESID 25 (T): 1.227 -0.337 -0.883 0.893 ----- 0.355 RESID 26 (V): -2.300 -0.259 -0.009 0.699 0.300 0.528 RESID 27 (L): -3.296 0.009 -0.487 0.335 1.041 -0.217 RESID 28 (V): -0.297 -0.210 -0.842 0.382 1.221 0.322 RESID 29 (F): -2.470 -0.035 -0.419 0.151 0.630 0.026 RESID 30 (Y): -4.412 -0.196 -0.510 -0.791 -0.377 0.308 RESID 31 (L): 0.725 -0.340 ----- 2.881 -1.603 -0.281 RESID 34 (E): ----- ----- -1.409 2.527 ----- ----- RESID 35 (C): -5.617 0.008 -0.690 0.465 0.728 -0.938 RESID 36 (G): 1.020 ----- -0.392 0.746 ----- 0.070 RESID 37 (E): 0.190 0.038 -0.608 -0.897 -0.077 0.925 RESID 38 (K): 4.373 0.247 -0.625 -0.859 -0.097 0.111 RESID 39 (I): -2.355 -0.188 -0.745 0.790 ----- 0.319 RESID 40 (T): 0.312 -0.127 -0.846 1.087 ----- 0.878 RESID 41 (L): 0.540 -0.276 0.676 0.985 0.984 0.228 RESID 42 (C): -0.692 -0.073 -0.266 0.672 -0.681 0.400 RESID 43 (I): -2.182 0.002 -0.311 -0.081 0.186 0.414 RESID 44 (S): -0.828 -0.111 0.294 1.443 ----- 0.476 RESID 45 (V): 1.968 -0.114 -0.491 0.767 0.156 0.265 RESID 46 (L): -0.838 -0.006 0.883 0.367 0.194 0.758 RESID 47 (L): 0.983 0.185 -0.698 -0.384 0.361 1.124 RESID 48 (S): 1.107 -0.155 -1.188 1.612 -0.262 0.303 RESID 49 (L): -1.620 -0.095 -1.259 0.217 -0.108 -0.313 RESID 50 (T): 1.711 -0.442 -0.463 2.839 ----- -0.452 RESID 51 (V): -3.082 -0.337 -0.482 0.910 -0.064 0.195 RESID 52 (F): -1.719 -0.178 -0.174 0.743 0.214 -0.426 RESID 53 (L): -4.604 0.382 1.617 0.021 0.391 0.948 RESID 54 (L): 0.575 0.091 -0.745 0.613 1.396 0.771 RESID 55 (L): -0.581 0.170 0.364 0.194 0.240 0.685 RESID 56 (I): 0.399 -0.155 -0.971 0.694 0.854 0.644 RESID 57 (T): 0.915 -0.190 -0.272 0.862 0.425 -0.122 RESID 58 (E): -4.132 0.040 -1.189 -1.060 -0.936 -0.324 RESID 59 (I): 0.976 -0.007 -0.793 0.213 -0.065 0.226 RESID 60 (I): 1.507 0.438 ----- -1.780 2.245 0.072 RESID 61 (P): ----- 0.086 0.947 -0.049 -0.578 ----- RESID 62 (S): 1.356 -0.149 1.273 1.736 -0.899 0.429 RESID 63 (T): -4.324 -0.056 0.045 1.319 0.500 -0.392 RESID 64 (S): 0.396 -0.165 -0.159 1.147 -0.525 0.357 RESID 65 (S): 0.954 0.169 -0.139 -0.965 0.357 -0.212 RESID 66 (V): 2.296 -0.104 0.321 1.022 -0.386 0.162 RESID 67 (S): 1.869 0.335 ----- -1.264 0.718 -0.385 RESID 68 (P): ----- -0.184 0.431 1.018 -0.397 ----- RESID 69 (S): 0.876 0.082 -0.458 -1.374 0.280 -0.475 RESID 70 (I): -2.317 0.077 0.964 2.552 -0.452 0.024 RESID 71 (G): 0.386 ----- -0.623 0.377 ----- -0.062 RESID 72 (E): 0.038 -0.342 -0.480 1.787 -0.050 0.435 RESID 73 (Y): -2.852 -0.164 1.857 3.207 0.940 0.625 RESID 74 (L): 2.130 -0.107 -1.152 0.026 0.033 -0.179 RESID 75 (L): 1.355 -0.070 -0.733 0.522 0.891 0.682 RESID 76 (F): -3.176 -0.095 -0.921 -0.522 0.214 0.315 RESID 77 (T): 0.173 -0.272 -0.921 1.589 ----- -0.474 RESID 78 (M): -1.474 0.013 0.777 -0.943 -0.917 0.521 RESID 79 (I): 2.617 -0.223 -1.471 1.361 0.672 -0.050 RESID 80 (F): -1.861 -0.098 1.033 -0.305 -0.544 0.143 RESID 81 (V): 4.140 -0.283 0.443 1.571 1.075 0.172 RESID 82 (T): -1.910 -0.426 -0.250 1.707 -0.451 0.577 RESID 83 (L): -1.023 -0.063 -0.358 0.413 0.525 0.873 RESID 84 (S): -1.156 0.104 0.202 1.366 0.192 0.250 RESID 85 (I): 2.545 -0.253 -0.756 0.965 0.013 0.381 RESID 86 (V): -1.852 -0.083 -0.422 1.019 -0.140 0.894 RESID 87 (I): -3.375 -0.421 -1.248 1.376 0.888 0.088 RESID 88 (T): -0.542 -0.484 -1.762 1.522 -0.231 -0.934 RESID 89 (V): -3.129 -0.278 -0.298 0.606 0.282 0.707 RESID 90 (F): -2.665 0.126 -0.582 -0.457 1.181 0.388 RESID 91 (V): -3.450 0.041 0.057 -1.100 -0.373 -0.481 RESID 92 (L): 0.845 -0.158 -0.686 0.060 0.102 0.423 RESID 93 (N): -0.371 0.074 -0.241 -1.367 -0.422 0.185 RESID 94 (V): 2.740 0.113 2.022 1.812 -1.916 -0.154 RESID 95 (H): -2.460 -0.502 -0.042 0.341 0.576 0.182 RESID 96 (H): -0.163 0.150 ----- -1.223 -1.092 -0.790 RESID 97 (R): -1.806 -0.386 0.798 0.986 -0.689 0.014 RESID 98 (S): 3.464 -0.200 ----- 0.228 -1.068 -0.066 RESID 99 (P): ----- -0.106 -0.063 -0.744 -0.607 ----- RESID 100 (E): 6.252 -0.111 1.133 0.080 -0.461 0.200 RESID 101 (T): 0.277 -0.175 0.556 -0.271 0.084 0.103 RESID 102 (H): -1.222 0.090 -0.548 -0.544 -2.057 0.093 RESID 103 (T): -1.739 0.077 0.389 -0.244 0.640 0.135 RESID 104 (G): 1.449 ----- 0.447 0.762 ----- -0.058 RESID 105 (G): -0.335 ----- 0.029 0.991 ----- -1.427 RESID 106 (G): 1.368 ----- -0.207 0.082 ----- -1.021 RESID 107 (G): -0.260 ----- -0.639 -0.021 ----- 0.205 RESID 108 (G): -1.044 ----- -0.162 1.251 ----- -0.085 RESID 109 (I): 0.217 -0.021 -0.912 -0.577 0.301 0.281 RESID 110 (D): 1.731 -0.295 -0.625 -1.098 0.110 -0.136 RESID 111 (R): 0.051 -0.279 -1.204 -0.110 0.200 -0.550 RESID 112 (I): -1.604 -0.294 -0.375 2.567 0.866 -0.099 RESID 113 (F): -3.690 -0.005 -0.075 -0.865 -0.344 0.144 RESID 114 (L): 0.831 0.066 -0.054 0.376 0.743 0.005 RESID 115 (W): -1.996 0.009 0.317 1.124 -1.249 0.362 RESID 116 (M): -1.807 -0.149 -0.762 0.191 -0.817 0.762 RESID 117 (F): 1.044 0.009 -0.334 -0.522 0.946 0.591 RESID 118 (I): 3.887 -0.568 -0.219 1.763 -0.294 0.600 RESID 119 (I): -2.630 -0.363 0.114 0.691 -0.709 1.021 RESID 120 (V): 1.272 -0.343 0.480 2.529 0.712 0.440 RESID 121 (C): -2.103 -0.065 0.720 0.454 -0.505 0.578 RESID 122 (L): 1.055 -0.183 -0.470 0.748 0.618 0.865 RESID 123 (L): -1.478 -0.072 0.275 -0.445 1.137 0.842 RESID 124 (G): -0.144 ----- -1.975 -0.168 ----- 0.357 RESID 125 (T): -3.868 -0.086 -0.062 0.669 -0.640 0.376 RESID 126 (V): -2.489 -0.237 -0.594 -0.153 0.142 -0.377 RESID 127 (G): -2.339 ----- -2.096 0.016 ----- -0.274 RESID 128 (L): -3.128 -0.114 -0.290 0.097 0.742 0.062 RESID 129 (F): -1.788 0.153 -0.075 -1.240 0.025 0.192 RESID 130 (L): -1.734 0.285 ----- -0.431 ----- 0.546 RESID 131 (P): ----- -0.374 ----- 1.862 ----- ----- RESID 132 (P): ----- -0.168 -0.375 0.025 -0.732 ----- RESID 133 (W): -4.001 0.058 0.341 -2.230 -0.981 -1.017 RESID 134 (L): 4.646 -0.459 -0.669 1.898 0.914 -0.176 RESID 135 (A): -3.773 -0.017 -0.911 -1.864 0.299 0.092 RESID 136 (G): -0.794 ----- -1.632 0.300 ----- -0.335 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 121 Average Difference: 0.592 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 130 Average Difference: 0.094 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 120 Average Difference: 0.249 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 129 Average Difference: -0.505 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.722 ppm Count: 110 Average Difference: -0.050 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 121 Average Difference: -0.159 +/- 0.480 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.115 -0.488 RESID 5 (E): HA 4.208 4.208 4.380 -0.172 RESID 5 (E): C 176.581 176.581 175.179 1.402 RESID 5 (E): CA 57.045 57.045 56.301 0.744 RESID 5 (E): CB 30.038 30.038 29.963 0.075 RESID 5 (E): H 8.003 8.003 8.265 -0.262 RESID 6 (L): N 121.267 121.267 122.150 -0.883 RESID 6 (L): HA 4.425 4.425 4.643 -0.218 RESID 6 (L): CA 55.635 55.635 53.355 2.280 RESID 6 (L): CB 41.296 41.296 41.785 -0.489 RESID 6 (L): H 8.104 8.104 7.868 0.236 RESID 7 (P): HA 4.399 4.399 4.561 -0.162 RESID 7 (P): C 178.408 178.408 177.994 0.414 RESID 7 (P): CA 64.712 64.712 62.087 2.624 RESID 7 (P): CB 31.917 31.917 32.805 -0.888 RESID 8 (L): N 121.835 121.835 121.060 0.775 RESID 8 (L): HA 4.089 4.089 4.097 -0.008 RESID 8 (L): C 177.902 177.902 178.349 -0.447 RESID 8 (L): CA 58.105 58.105 57.690 0.416 RESID 8 (L): CB 41.607 41.607 41.159 0.448 RESID 8 (L): H 8.162 8.162 8.549 -0.387 RESID 9 (F): N 118.342 118.342 118.792 -0.450 RESID 9 (F): HA 4.189 4.189 4.147 0.042 RESID 9 (F): C 177.596 177.596 177.090 0.506 RESID 9 (F): CA 61.114 61.114 61.263 -0.149 RESID 9 (F): CB 38.727 38.727 38.333 0.394 RESID 9 (F): H 8.318 8.318 8.207 0.111 RESID 10 (Y): N 117.584 117.584 118.930 -1.346 RESID 10 (Y): HA 4.154 4.154 3.905 0.249 RESID 10 (Y): C 177.630 177.630 177.346 0.284 RESID 10 (Y): CA 61.036 61.036 60.297 0.739 RESID 10 (Y): CB 38.660 38.660 38.316 0.344 RESID 10 (Y): H 8.105 8.105 8.521 -0.416 RESID 11 (T): N 115.563 115.563 116.680 -1.117 RESID 11 (T): HA 3.871 3.871 3.941 -0.070 RESID 11 (T): C 175.955 175.955 176.589 -0.634 RESID 11 (T): CA 67.290 67.290 66.680 0.610 RESID 11 (T): CB 68.201 68.201 68.684 -0.483 RESID 11 (T): H 7.915 7.915 7.757 0.158 RESID 12 (I): N 119.727 119.727 119.757 -0.030 RESID 12 (I): HA 3.699 3.699 3.894 -0.195 RESID 12 (I): C 175.773 175.773 177.161 -1.388 RESID 12 (I): CA 64.699 64.699 62.307 2.392 RESID 12 (I): CB 38.096 38.096 36.827 1.269 RESID 12 (I): H 8.186 8.186 7.844 0.342 RESID 13 (N): N 114.190 114.190 118.365 -4.175 RESID 13 (N): HA 4.422 4.422 4.465 -0.043 RESID 13 (N): C 174.786 174.786 176.616 -1.830 RESID 13 (N): CA 55.555 55.555 55.325 0.230 RESID 13 (N): CB 39.358 39.358 38.708 0.650 RESID 13 (N): H 7.601 7.601 7.277 0.324 RESID 14 (L): N 115.031 115.031 118.838 -3.807 RESID 14 (L): HA 4.196 4.196 3.945 0.251 RESID 14 (L): C 177.540 177.540 177.938 -0.398 RESID 14 (L): CA 56.407 56.407 56.313 0.094 RESID 14 (L): CB 41.842 41.842 42.318 -0.476 RESID 14 (L): H 7.390 7.390 7.386 0.004 RESID 15 (I): N 118.223 118.223 119.988 -1.765 RESID 15 (I): HA 3.613 3.613 3.670 -0.057 RESID 15 (I): CA 65.720 65.720 62.456 3.264 RESID 15 (I): CB 37.612 37.612 38.188 -0.576 RESID 15 (I): H 8.123 8.123 7.446 0.677 RESID 17 (P): HA 4.069 4.069 4.309 -0.240 RESID 17 (P): C 177.721 177.721 178.921 -1.200 RESID 17 (P): CA 66.761 66.761 65.419 1.342 RESID 17 (P): CB 30.742 30.742 30.703 0.039 RESID 18 (C): N 113.538 113.538 117.510 -3.972 RESID 18 (C): HA 4.008 4.008 4.036 -0.028 RESID 18 (C): C 177.683 177.683 176.883 0.800 RESID 18 (C): CA 64.500 64.500 63.179 1.321 RESID 18 (C): CB 26.873 26.873 26.755 0.118 RESID 18 (C): H 7.410 7.410 7.414 -0.004 RESID 19 (L): N 122.545 122.545 119.023 3.522 RESID 19 (L): HA 3.999 3.999 4.094 -0.095 RESID 19 (L): C 178.608 178.608 178.863 -0.255 RESID 19 (L): CA 58.421 58.421 57.435 0.986 RESID 19 (L): CB 41.844 41.844 41.251 0.593 RESID 19 (L): H 8.635 8.635 7.348 1.287 RESID 20 (L): N 119.404 119.404 120.404 -1.000 RESID 20 (L): HA 4.006 4.006 3.891 0.115 RESID 20 (L): C 178.540 178.540 179.375 -0.835 RESID 20 (L): CA 58.799 58.799 58.699 0.100 RESID 20 (L): CB 41.999 41.999 41.813 0.186 RESID 20 (L): H 8.392 8.392 7.495 0.897 RESID 21 (I): N 117.335 117.335 114.163 3.172 RESID 21 (I): HA 3.651 3.651 3.795 -0.144 RESID 21 (I): C 177.249 177.249 177.544 -0.295 RESID 21 (I): CA 65.261 65.261 64.684 0.577 RESID 21 (I): CB 37.960 37.960 37.252 0.708 RESID 21 (I): H 8.403 8.403 8.525 -0.122 RESID 22 (S): N 116.385 116.385 118.255 -1.870 RESID 22 (S): HA 4.056 4.056 4.189 -0.133 RESID 22 (S): C 176.813 176.813 176.538 0.275 RESID 22 (S): CA 63.866 63.866 62.242 1.624 RESID 22 (S): CB 62.898 62.898 63.073 -0.175 RESID 22 (S): H 8.271 8.271 7.541 0.730 RESID 23 (C): N 119.001 119.001 120.893 -1.892 RESID 23 (C): HA 3.990 3.990 4.021 -0.031 RESID 23 (C): C 177.594 177.594 176.550 1.044 RESID 23 (C): CA 64.429 64.429 63.855 0.574 RESID 23 (C): CB 26.940 26.940 27.453 -0.513 RESID 23 (C): H 8.161 8.161 8.639 -0.478 RESID 24 (L): N 117.814 117.814 120.867 -3.053 RESID 24 (L): HA 3.977 3.977 3.880 0.097 RESID 24 (L): C 177.944 177.944 177.948 -0.004 RESID 24 (L): CA 58.287 58.287 58.771 -0.484 RESID 24 (L): CB 41.903 41.903 41.895 0.007 RESID 24 (L): H 8.106 8.106 7.589 0.517 RESID 25 (T): N 115.670 115.670 114.888 0.782 RESID 25 (T): HA 3.687 3.687 3.999 -0.312 RESID 25 (T): C 175.845 175.845 177.129 -1.284 RESID 25 (T): CA 68.306 68.306 67.344 0.962 RESID 25 (T): H 7.924 7.924 7.588 0.336 RESID 26 (V): N 118.809 118.809 120.765 -1.956 RESID 26 (V): HA 3.515 3.515 3.590 -0.075 RESID 26 (V): C 177.530 177.530 177.714 -0.184 RESID 26 (V): CA 67.281 67.281 66.082 1.199 RESID 26 (V): CB 31.724 31.724 31.084 0.640 RESID 26 (V): H 7.764 7.764 7.301 0.463 RESID 27 (L): N 117.958 117.958 121.119 -3.161 RESID 27 (L): HA 4.036 4.036 4.082 -0.046 RESID 27 (L): C 178.163 178.163 179.715 -1.552 RESID 27 (L): CA 58.509 58.509 57.932 0.577 RESID 27 (L): CB 41.919 41.919 41.010 0.909 RESID 27 (L): H 7.912 7.912 8.133 -0.221 RESID 28 (V): N 114.472 114.472 114.592 -0.120 RESID 28 (V): HA 3.535 3.535 3.693 -0.158 RESID 28 (V): C 176.871 176.871 177.690 -0.819 RESID 28 (V): CA 65.977 65.977 65.739 0.238 RESID 28 (V): CB 31.934 31.934 31.359 0.575 RESID 28 (V): H 7.892 7.892 7.695 0.197 RESID 29 (F): N 115.206 115.206 116.382 -1.176 RESID 29 (F): HA 4.203 4.203 4.225 -0.022 RESID 29 (F): C 176.614 176.614 176.473 0.141 RESID 29 (F): CA 60.964 60.964 60.462 0.502 RESID 29 (F): CB 39.752 39.752 39.321 0.431 RESID 29 (F): H 7.748 7.748 7.644 0.104 RESID 30 (Y): N 115.975 115.975 118.785 -2.810 RESID 30 (Y): HA 4.322 4.322 4.355 -0.033 RESID 30 (Y): C 175.553 175.553 175.054 0.499 RESID 30 (Y): CA 59.598 59.598 59.012 0.586 RESID 30 (Y): CB 39.763 39.763 40.814 -1.051 RESID 30 (Y): H 7.985 7.985 7.816 0.169 RESID 31 (L): N 120.780 120.780 119.102 1.678 RESID 31 (L): HA 4.427 4.427 4.652 -0.225 RESID 31 (L): CA 54.665 54.665 51.957 2.708 RESID 31 (L): CB 42.388 42.388 44.046 -1.658 RESID 31 (L): H 7.643 7.643 7.475 0.168 RESID 34 (E): C 176.271 176.271 175.691 0.580 RESID 34 (E): CA 57.590 57.590 55.749 1.841 RESID 35 (C): N 116.430 116.430 119.342 -2.912 RESID 35 (C): HA 4.367 4.367 4.661 -0.294 RESID 35 (C): C 175.198 175.198 175.603 -0.405 RESID 35 (C): CA 60.293 60.293 59.366 0.927 RESID 35 (C): CB 28.130 28.130 28.127 0.003 RESID 35 (C): H 7.970 7.970 8.608 -0.638 RESID 36 (G): N 108.315 108.315 109.230 -0.915 RESID 36 (G): C 174.610 174.610 175.132 -0.522 RESID 36 (G): CA 46.004 46.004 45.897 0.107 RESID 36 (G): H 8.120 8.120 7.909 0.211 RESID 37 (E): N 121.347 121.347 121.616 -0.269 RESID 37 (E): HA 4.047 4.047 3.954 0.093 RESID 37 (E): C 177.338 177.338 178.567 -1.229 RESID 37 (E): CA 58.507 58.507 59.690 -1.183 RESID 37 (E): CB 29.570 29.570 29.361 0.209 RESID 37 (E): H 8.423 8.423 8.770 -0.347 RESID 38 (K): N 123.788 123.788 118.741 5.047 RESID 38 (K): HA 4.196 4.196 4.005 0.191 RESID 38 (K): C 177.976 177.976 179.080 -1.104 RESID 38 (K): CA 58.273 58.273 59.557 -1.284 RESID 38 (K): CB 31.649 31.649 31.899 -0.251 RESID 38 (K): H 8.211 8.211 7.933 0.278 RESID 39 (I): N 115.675 115.675 119.136 -3.461 RESID 39 (I): HA 3.608 3.608 3.806 -0.198 RESID 39 (I): C 177.204 177.204 178.246 -1.042 RESID 39 (I): CA 65.501 65.501 64.959 0.542 RESID 39 (I): H 7.933 7.933 7.576 0.357 RESID 40 (T): N 117.411 117.411 116.744 0.667 RESID 40 (T): HA 3.844 3.844 4.034 -0.190 RESID 40 (T): C 175.983 175.983 176.817 -0.834 RESID 40 (T): CA 67.360 67.360 66.834 0.526 RESID 40 (T): H 8.362 8.362 7.674 0.688 RESID 41 (L): N 123.059 123.059 121.802 1.257 RESID 41 (L): HA 4.016 4.016 4.040 -0.024 RESID 41 (L): C 178.914 178.914 178.438 0.476 RESID 41 (L): CA 58.366 58.366 58.091 0.275 RESID 41 (L): CB 42.050 42.050 41.628 0.422 RESID 41 (L): H 8.282 8.282 8.419 -0.137 RESID 42 (C): N 118.762 118.762 119.423 -0.661 RESID 42 (C): HA 3.936 3.936 4.074 -0.138 RESID 42 (C): C 176.607 176.607 177.029 -0.422 RESID 42 (C): CA 64.317 64.317 63.773 0.544 RESID 42 (C): CB 26.919 26.919 27.553 -0.634 RESID 42 (C): H 8.195 8.195 8.423 -0.228 RESID 43 (I): N 117.589 117.589 119.403 -1.814 RESID 43 (I): HA 3.607 3.607 3.746 -0.139 RESID 43 (I): C 177.323 177.323 178.208 -0.885 RESID 43 (I): CA 65.249 65.249 64.805 0.444 RESID 43 (I): CB 38.038 38.038 37.818 0.220 RESID 43 (I): H 8.428 8.428 7.835 0.593 RESID 44 (S): N 115.950 115.950 116.848 -0.898 RESID 44 (S): HA 4.012 4.012 4.240 -0.228 RESID 44 (S): C 176.965 176.965 176.764 0.201 RESID 44 (S): CA 63.575 63.575 62.557 1.018 RESID 44 (S): H 7.984 7.984 7.595 0.389 RESID 45 (V): N 123.544 123.544 121.799 1.745 RESID 45 (V): HA 3.548 3.548 3.629 -0.081 RESID 45 (V): C 177.139 177.139 177.947 -0.808 RESID 45 (V): CA 67.233 67.233 66.493 0.740 RESID 45 (V): CB 31.642 31.642 31.879 -0.237 RESID 45 (V): H 8.280 8.280 8.267 0.013 RESID 46 (L): N 119.883 119.883 119.642 0.241 RESID 46 (L): HA 3.943 3.943 4.009 -0.066 RESID 46 (L): C 180.125 180.125 178.582 1.543 RESID 46 (L): CA 58.600 58.600 58.199 0.401 RESID 46 (L): CB 42.012 42.012 42.017 -0.005 RESID 46 (L): H 8.117 8.117 7.548 0.569 RESID 47 (L): N 120.193 120.193 118.189 2.004 RESID 47 (L): HA 4.004 4.004 3.961 0.043 RESID 47 (L): C 178.370 178.370 178.889 -0.519 RESID 47 (L): CA 58.426 58.426 58.336 0.090 RESID 47 (L): CB 42.055 42.055 41.531 0.524 RESID 47 (L): H 8.933 8.933 7.444 1.489 RESID 48 (S): N 115.861 115.861 114.246 1.615 RESID 48 (S): HA 4.013 4.013 4.217 -0.204 RESID 48 (S): C 175.642 175.642 176.927 -1.285 RESID 48 (S): CA 63.571 63.571 61.342 2.229 RESID 48 (S): CB 62.879 62.879 62.942 -0.063 RESID 48 (S): H 7.996 7.996 7.678 0.318 RESID 49 (L): N 120.673 120.673 120.233 0.440 RESID 49 (L): HA 4.035 4.035 4.478 -0.443 RESID 49 (L): C 178.229 178.229 178.437 -0.208 RESID 49 (L): CA 58.283 58.283 57.251 1.032 RESID 49 (L): CB 41.946 41.946 41.278 0.668 RESID 49 (L): H 8.352 8.352 7.564 0.788 RESID 50 (T): N 115.582 115.582 116.341 -0.759 RESID 50 (T): HA 3.672 3.672 4.113 -0.441 RESID 50 (T): C 175.877 175.877 176.359 -0.482 RESID 50 (T): CA 68.628 68.628 66.694 1.934 RESID 50 (T): H 7.937 7.937 7.695 0.242 RESID 51 (V): N 119.774 119.774 120.533 -0.759 RESID 51 (V): HA 3.498 3.498 3.669 -0.171 RESID 51 (V): C 177.162 177.162 177.398 -0.236 RESID 51 (V): CA 67.585 67.585 66.414 1.171 RESID 51 (V): CB 31.521 31.521 31.391 0.130 RESID 51 (V): H 8.115 8.115 8.285 -0.170 RESID 52 (F): N 118.808 118.808 119.637 -0.829 RESID 52 (F): HA 4.122 4.122 4.379 -0.257 RESID 52 (F): C 176.697 176.697 176.293 0.404 RESID 52 (F): CA 61.771 61.771 59.779 1.992 RESID 52 (F): CB 39.262 39.262 39.538 -0.276 RESID 52 (F): H 8.256 8.256 7.601 0.655 RESID 53 (L): N 117.267 117.267 121.496 -4.229 RESID 53 (L): HA 3.893 3.893 3.540 0.353 RESID 53 (L): C 179.319 179.319 178.066 1.253 RESID 53 (L): CA 57.985 57.985 57.614 0.371 RESID 53 (L): CB 41.827 41.827 41.327 0.500 RESID 53 (L): H 8.443 8.443 7.366 1.077 RESID 54 (L): N 119.762 119.762 119.493 0.269 RESID 54 (L): HA 4.054 4.054 4.043 0.011 RESID 54 (L): C 178.827 178.827 179.051 -0.224 RESID 54 (L): CA 58.105 58.105 58.120 -0.015 RESID 54 (L): CB 41.947 41.947 41.668 0.279 RESID 54 (L): H 8.205 8.205 8.245 -0.040 RESID 55 (L): N 118.585 118.585 118.576 0.009 RESID 55 (L): HA 4.077 4.077 3.959 0.118 RESID 55 (L): C 178.909 178.909 179.050 -0.141 RESID 55 (L): CA 58.108 58.108 57.773 0.335 RESID 55 (L): CB 41.979 41.979 40.949 1.030 RESID 55 (L): H 8.179 8.179 7.452 0.727 RESID 56 (I): N 116.079 116.079 116.639 -0.560 RESID 56 (I): HA 3.729 3.729 3.977 -0.248 RESID 56 (I): C 176.988 176.988 177.923 -0.935 RESID 56 (I): CA 64.257 64.257 63.841 0.416 RESID 56 (I): CB 37.417 37.417 36.811 0.606 RESID 56 (I): H 8.040 8.040 7.415 0.625 RESID 57 (T): N 110.105 110.105 110.717 -0.612 RESID 57 (T): HA 4.015 4.015 4.158 -0.143 RESID 57 (T): C 175.435 175.435 176.061 -0.626 RESID 57 (T): CA 65.067 65.067 64.927 0.140 RESID 57 (T): CB 69.179 69.179 68.797 0.382 RESID 57 (T): H 7.655 7.655 7.677 -0.022 RESID 58 (E): N 117.313 117.313 120.909 -3.596 RESID 58 (E): HA 4.333 4.333 4.341 -0.008 RESID 58 (E): C 176.940 176.940 178.130 -1.190 RESID 58 (E): CA 57.068 57.068 57.876 -0.808 RESID 58 (E): CB 29.396 29.396 29.952 -0.556 RESID 58 (E): H 7.521 7.521 7.890 -0.369 RESID 59 (I): N 114.870 114.870 113.992 0.878 RESID 59 (I): HA 4.089 4.089 4.070 0.019 RESID 59 (I): C 175.456 175.456 176.165 -0.709 RESID 59 (I): CA 62.434 62.434 62.117 0.317 RESID 59 (I): CB 38.657 38.657 38.747 -0.090 RESID 59 (I): H 7.579 7.579 7.211 0.368 RESID 60 (I): N 119.354 119.354 117.612 1.742 RESID 60 (I): HA 4.304 4.304 3.892 0.412 RESID 60 (I): CA 59.617 59.617 61.508 -1.891 RESID 60 (I): CB 38.862 38.862 36.514 2.348 RESID 60 (I): H 7.629 7.629 7.688 -0.059 RESID 61 (P): HA 4.400 4.400 4.371 0.029 RESID 61 (P): C 177.144 177.144 177.032 0.112 RESID 61 (P): CA 63.808 63.808 63.787 0.021 RESID 61 (P): CB 31.882 31.882 32.247 -0.365 RESID 62 (S): N 114.474 114.474 114.459 0.015 RESID 62 (S): HA 4.434 4.434 4.468 -0.034 RESID 62 (S): C 175.161 175.161 174.359 0.802 RESID 62 (S): CA 59.047 59.047 59.019 0.028 RESID 62 (S): CB 63.704 63.704 62.046 1.658 RESID 62 (S): H 8.186 8.186 8.053 0.133 RESID 63 (T): N 113.573 113.573 117.479 -3.906 RESID 63 (T): HA 4.319 4.319 4.359 -0.040 RESID 63 (T): C 174.834 174.834 173.449 1.385 RESID 63 (T): CA 62.377 62.377 62.346 0.031 RESID 63 (T): CB 69.422 69.422 69.199 0.223 RESID 63 (T): H 7.963 7.963 8.246 -0.283 RESID 64 (S): N 116.598 116.598 117.114 -0.516 RESID 64 (S): HA 4.428 4.428 4.662 -0.234 RESID 64 (S): C 174.618 174.618 174.420 0.198 RESID 64 (S): CA 59.045 59.045 57.158 1.887 RESID 64 (S): CB 63.700 63.700 64.288 -0.588 RESID 64 (S): H 8.052 8.052 8.149 -0.097 RESID 65 (S): N 116.673 116.673 122.580 -5.907 RESID 65 (S): HA 4.432 4.432 4.638 -0.206 RESID 65 (S): C 174.335 174.335 174.991 -0.656 RESID 65 (S): CA 58.927 58.927 58.732 0.195 RESID 65 (S): CB 63.621 63.621 63.293 0.328 RESID 65 (S): H 8.114 8.114 8.832 -0.718 RESID 66 (V): N 119.054 119.054 116.227 2.827 RESID 66 (V): HA 4.170 4.170 4.331 -0.161 RESID 66 (V): C 175.278 175.278 175.725 -0.447 RESID 66 (V): CA 62.062 62.062 63.023 -0.961 RESID 66 (V): CB 32.629 32.629 32.805 -0.176 RESID 66 (V): H 7.740 7.740 7.513 0.227 RESID 67 (S): N 118.882 118.882 114.586 4.296 RESID 67 (S): HA 4.704 4.704 4.694 0.010 RESID 67 (S): CA 56.715 56.715 57.304 -0.589 RESID 67 (S): CB 63.624 63.624 64.518 -0.894 RESID 67 (S): H 8.060 8.060 7.542 0.518 RESID 68 (P): HA 4.400 4.400 4.616 -0.216 RESID 68 (P): C 176.925 176.925 176.410 0.515 RESID 68 (P): CA 63.748 63.748 62.596 1.152 RESID 68 (P): CB 32.005 32.005 32.207 -0.202 RESID 69 (S): N 114.930 114.930 115.595 -0.665 RESID 69 (S): HA 4.422 4.422 4.561 -0.139 RESID 69 (S): C 175.617 175.617 176.300 -0.683 RESID 69 (S): CA 58.697 58.697 57.032 1.665 RESID 69 (S): CB 63.804 63.804 65.377 -1.573 RESID 69 (S): H 8.205 8.205 8.093 0.112 RESID 70 (I): N 120.840 120.840 122.210 -1.370 RESID 70 (I): HA 3.992 3.992 4.225 -0.233 RESID 70 (I): C 177.524 177.524 176.864 0.660 RESID 70 (I): CA 64.335 64.335 61.736 2.599 RESID 70 (I): CB 37.460 37.460 38.223 -0.763 RESID 70 (I): H 8.283 8.283 8.654 -0.371 RESID 71 (G): N 107.823 107.823 108.464 -0.641 RESID 71 (G): C 175.296 175.296 175.956 -0.660 RESID 71 (G): CA 47.455 47.455 47.325 0.131 RESID 71 (G): H 8.557 8.557 8.736 -0.179 RESID 72 (E): N 120.835 120.835 120.323 0.512 RESID 72 (E): HA 3.847 3.847 4.251 -0.404 RESID 72 (E): C 178.198 178.198 178.129 0.069 RESID 72 (E): CA 60.117 60.117 58.282 1.835 RESID 72 (E): CB 29.393 29.393 29.682 -0.289 RESID 72 (E): H 7.922 7.922 7.756 0.166 RESID 73 (Y): N 117.375 117.375 122.442 -5.067 RESID 73 (Y): HA 4.162 4.162 4.291 -0.129 RESID 73 (Y): C 179.912 179.912 177.869 2.043 RESID 73 (Y): CA 62.155 62.155 61.325 0.830 RESID 73 (Y): CB 38.766 38.766 38.682 0.083 RESID 73 (Y): H 8.062 8.062 7.860 0.202 RESID 74 (L): N 121.493 121.493 119.093 2.400 RESID 74 (L): HA 4.049 4.049 3.731 0.318 RESID 74 (L): C 178.063 178.063 178.622 -0.559 RESID 74 (L): CA 58.495 58.495 57.365 1.130 RESID 74 (L): CB 41.847 41.847 41.774 0.073 RESID 74 (L): H 8.552 8.552 8.912 -0.360 RESID 75 (L): N 120.375 120.375 120.087 0.288 RESID 75 (L): HA 4.040 4.040 4.050 -0.010 RESID 75 (L): C 178.515 178.515 178.968 -0.453 RESID 75 (L): CA 58.638 58.638 57.927 0.711 RESID 75 (L): CB 42.039 42.039 40.955 1.084 RESID 75 (L): H 8.276 8.276 7.442 0.834 RESID 76 (F): N 116.626 116.626 118.802 -2.176 RESID 76 (F): HA 4.079 4.079 4.134 -0.055 RESID 76 (F): C 177.399 177.399 178.403 -1.004 RESID 76 (F): CA 61.734 61.734 61.659 0.075 RESID 76 (F): CB 38.741 38.741 38.531 0.210 RESID 76 (F): H 8.454 8.454 8.012 0.442 RESID 77 (T): N 116.080 116.080 115.097 0.983 RESID 77 (T): HA 3.687 3.687 3.812 -0.125 RESID 77 (T): C 176.018 176.018 176.725 -0.707 RESID 77 (T): CA 68.640 68.640 66.682 1.958 RESID 77 (T): H 8.224 8.224 8.512 -0.288 RESID 78 (M): N 119.394 119.394 120.637 -1.243 RESID 78 (M): HA 4.129 4.129 4.091 0.038 RESID 78 (M): C 179.608 179.608 178.310 1.298 RESID 78 (M): CA 58.831 58.831 58.504 0.327 RESID 78 (M): CB 31.590 31.590 31.859 -0.269 RESID 78 (M): H 8.372 8.372 7.519 0.853 RESID 79 (I): N 121.819 121.819 117.589 4.230 RESID 79 (I): HA 3.550 3.550 3.758 -0.208 RESID 79 (I): C 176.426 176.426 178.315 -1.889 RESID 79 (I): CA 65.876 65.876 63.368 2.508 RESID 79 (I): CB 37.673 37.673 36.284 1.389 RESID 79 (I): H 8.391 8.391 7.580 0.811 RESID 80 (F): N 119.916 119.916 122.105 -2.189 RESID 80 (F): HA 4.053 4.053 4.120 -0.067 RESID 80 (F): C 178.568 178.568 177.300 1.268 RESID 80 (F): CA 62.307 62.307 62.745 -0.438 RESID 80 (F): CB 38.774 38.774 39.452 -0.678 RESID 80 (F): H 8.479 8.479 7.795 0.684 RESID 81 (V): N 120.191 120.191 115.705 4.486 RESID 81 (V): HA 3.453 3.453 3.610 -0.157 RESID 81 (V): C 178.225 178.225 177.601 0.624 RESID 81 (V): CA 67.408 67.408 66.742 0.666 RESID 81 (V): CB 31.556 31.556 31.485 0.071 RESID 81 (V): H 8.928 8.928 8.730 0.198 RESID 82 (T): N 115.930 115.930 117.415 -1.485 RESID 82 (T): HA 3.636 3.636 3.924 -0.288 RESID 82 (T): C 176.420 176.420 176.325 0.095 RESID 82 (T): CA 68.570 68.570 67.406 1.165 RESID 82 (T): CB 68.202 68.202 68.918 -0.716 RESID 82 (T): H 7.969 7.969 7.374 0.595 RESID 83 (L): N 119.780 119.780 121.033 -1.253 RESID 83 (L): HA 3.847 3.847 3.816 0.031 RESID 83 (L): C 178.214 178.214 178.748 -0.534 RESID 83 (L): CA 58.237 58.237 57.726 0.511 RESID 83 (L): CB 41.791 41.791 41.315 0.476 RESID 83 (L): H 8.483 8.483 7.509 0.974 RESID 84 (S): N 114.559 114.559 115.925 -1.366 RESID 84 (S): HA 4.099 4.099 4.107 -0.008 RESID 84 (S): C 176.799 176.799 176.694 0.105 RESID 84 (S): CA 63.609 63.609 62.117 1.492 RESID 84 (S): CB 63.110 63.110 62.519 0.591 RESID 84 (S): H 8.023 8.023 7.684 0.339 RESID 85 (I): N 123.962 123.962 121.364 2.598 RESID 85 (I): HA 3.604 3.604 3.874 -0.270 RESID 85 (I): C 177.487 177.487 178.089 -0.602 RESID 85 (I): CA 65.759 65.759 65.204 0.555 RESID 85 (I): CB 37.887 37.887 37.923 -0.036 RESID 85 (I): H 8.054 8.054 7.671 0.383 RESID 86 (V): N 118.744 118.744 120.759 -2.015 RESID 86 (V): HA 3.519 3.519 3.868 -0.349 RESID 86 (V): C 177.557 177.557 177.712 -0.155 RESID 86 (V): CA 67.535 67.535 66.630 0.905 RESID 86 (V): CB 31.466 31.466 31.933 -0.467 RESID 86 (V): H 8.158 8.158 7.430 0.728 RESID 87 (I): N 117.206 117.206 119.562 -2.356 RESID 87 (I): HA 3.604 3.604 3.725 -0.121 RESID 87 (I): C 177.283 177.283 178.424 -1.141 RESID 87 (I): CA 65.676 65.676 63.613 2.063 RESID 87 (I): CB 37.589 37.589 36.404 1.185 RESID 87 (I): H 8.459 8.459 8.537 -0.078 RESID 88 (T): N 116.158 116.158 117.058 -0.900 RESID 88 (T): HA 3.672 3.672 4.309 -0.637 RESID 88 (T): C 175.485 175.485 176.833 -1.348 RESID 88 (T): CA 68.549 68.549 67.223 1.326 RESID 88 (T): CB 68.127 68.127 68.826 -0.699 RESID 88 (T): H 7.776 7.776 8.505 -0.729 RESID 89 (V): N 117.985 117.985 121.353 -3.368 RESID 89 (V): HA 3.543 3.543 3.900 -0.357 RESID 89 (V): C 177.393 177.393 177.655 -0.262 RESID 89 (V): CA 66.590 66.590 65.267 1.323 RESID 89 (V): CB 31.778 31.778 31.464 0.314 RESID 89 (V): H 8.206 8.206 7.631 0.575 RESID 90 (F): N 116.709 116.709 120.492 -3.783 RESID 90 (F): HA 4.378 4.378 4.256 0.122 RESID 90 (F): C 177.305 177.305 177.733 -0.428 RESID 90 (F): CA 61.119 61.119 62.416 -1.297 RESID 90 (F): CB 39.385 39.385 38.637 0.748 RESID 90 (F): H 7.956 7.956 7.763 0.193 RESID 91 (V): N 116.565 116.565 119.281 -2.716 RESID 91 (V): HA 3.835 3.835 3.678 0.157 RESID 91 (V): C 176.927 176.927 177.295 -0.368 RESID 91 (V): CA 65.347 65.347 66.240 -0.893 RESID 91 (V): CB 31.867 31.867 31.904 -0.037 RESID 91 (V): H 8.239 8.239 7.705 0.534 RESID 92 (L): N 117.443 117.443 116.936 0.507 RESID 92 (L): HA 4.194 4.194 4.263 -0.069 RESID 92 (L): C 177.180 177.180 177.311 -0.131 RESID 92 (L): CA 56.184 56.184 56.617 -0.433 RESID 92 (L): CB 41.944 41.944 42.303 -0.359 RESID 92 (L): H 7.967 7.967 7.707 0.260 RESID 93 (N): N 116.705 116.705 116.634 0.071 RESID 93 (N): HA 4.647 4.647 4.563 0.084 RESID 93 (N): C 175.129 175.129 177.253 -2.124 RESID 93 (N): CA 53.854 53.854 55.767 -1.913 RESID 93 (N): CB 39.395 39.395 38.456 0.939 RESID 93 (N): H 7.683 7.683 7.761 -0.078 RESID 94 (V): N 118.224 118.224 118.281 -0.057 RESID 94 (V): HA 3.961 3.961 3.975 -0.014 RESID 94 (V): C 175.600 175.600 175.200 0.400 RESID 94 (V): CA 62.825 62.825 63.487 -0.662 RESID 94 (V): CB 32.214 32.214 32.544 -0.329 RESID 94 (V): H 7.627 7.627 7.705 -0.078 RESID 95 (H): N 120.999 120.999 119.658 1.341 RESID 95 (H): HA 4.593 4.593 4.684 -0.091 RESID 95 (H): C 174.146 174.146 174.387 -0.241 RESID 95 (H): CA 55.666 55.666 55.695 -0.029 RESID 95 (H): CB 29.736 29.736 29.456 0.280 RESID 95 (H): H 8.263 8.263 7.671 0.592 RESID 96 (H): N 122.740 122.740 121.906 0.834 RESID 96 (H): HA 4.633 4.633 4.791 -0.158 RESID 96 (H): CA 55.895 55.895 54.889 1.006 RESID 96 (H): CB 29.750 29.750 30.011 -0.261 RESID 96 (H): H 8.298 8.298 7.946 0.352 RESID 97 (R): N 118.503 118.503 121.672 -3.169 RESID 97 (R): HA 4.312 4.312 4.295 0.017 RESID 97 (R): C 175.776 175.776 175.286 0.490 RESID 97 (R): CA 56.225 56.225 56.054 0.171 RESID 97 (R): CB 30.912 30.912 30.808 0.104 RESID 97 (R): H 8.250 8.250 7.896 0.354 RESID 98 (S): N 118.482 118.482 117.585 0.897 RESID 98 (S): HA 4.722 4.722 4.738 -0.016 RESID 98 (S): CA 56.547 56.547 56.824 -0.277 RESID 98 (S): CB 63.624 63.624 64.375 -0.751 RESID 98 (S): H 8.254 8.254 8.169 0.085 RESID 99 (P): HA 4.403 4.403 4.408 -0.005 RESID 99 (P): C 176.899 176.899 176.571 0.328 RESID 99 (P): CA 63.701 63.701 64.910 -1.209 RESID 99 (P): CB 31.949 31.949 32.196 -0.247 RESID 100 (E): N 120.187 120.187 115.568 4.619 RESID 100 (E): HA 4.288 4.288 4.281 0.007 RESID 100 (E): C 176.593 176.593 175.167 1.426 RESID 100 (E): CA 56.722 56.722 56.734 -0.012 RESID 100 (E): CB 29.999 29.999 29.574 0.425 RESID 100 (E): H 8.401 8.401 8.420 -0.019 RESID 101 (T): N 113.968 113.968 114.803 -0.835 RESID 101 (T): HA 4.286 4.286 4.446 -0.160 RESID 101 (T): C 174.525 174.525 174.457 0.068 RESID 101 (T): CA 61.956 61.956 61.624 0.332 RESID 101 (T): CB 69.697 69.697 70.119 -0.422 RESID 101 (T): H 7.945 7.945 7.975 -0.030 RESID 102 (H): N 120.322 120.322 119.428 0.894 RESID 102 (H): HA 4.741 4.741 4.785 -0.044 RESID 102 (H): C 174.783 174.783 175.012 -0.229 RESID 102 (H): CA 55.701 55.701 54.863 0.838 RESID 102 (H): CB 29.093 29.093 29.262 -0.169 RESID 102 (H): H 8.455 8.455 8.602 -0.147 RESID 103 (T): N 114.282 114.282 113.988 0.294 RESID 103 (T): HA 4.352 4.352 4.402 -0.050 RESID 103 (T): C 175.104 175.104 174.916 0.188 RESID 103 (T): CA 62.057 62.057 61.814 0.243 RESID 103 (T): CB 69.966 69.966 68.838 1.128 RESID 103 (T): H 8.069 8.069 7.691 0.378 RESID 104 (G): N 111.159 111.159 115.517 -4.358 RESID 104 (G): C 174.776 174.776 173.200 1.576 RESID 104 (G): CA 45.588 45.588 45.015 0.573 RESID 104 (G): H 8.393 8.393 8.187 0.206 RESID 105 (G): N 108.657 108.657 107.821 0.836 RESID 105 (G): C 174.957 174.957 173.424 1.533 RESID 105 (G): CA 45.612 45.612 44.893 0.719 RESID 105 (G): H 8.275 8.275 8.154 0.121 RESID 106 (G): N 108.870 108.870 110.355 -1.485 RESID 106 (G): C 174.877 174.877 173.528 1.349 RESID 106 (G): CA 45.665 45.665 44.644 1.021 RESID 106 (G): H 8.357 8.357 8.269 0.088 RESID 107 (G): N 108.476 108.476 106.965 1.511 RESID 107 (G): C 174.877 174.877 175.482 -0.605 RESID 107 (G): CA 45.696 45.696 45.459 0.237 RESID 107 (G): H 8.330 8.330 8.362 -0.032 RESID 108 (G): N 108.486 108.486 108.815 -0.329 RESID 108 (G): C 175.345 175.345 175.897 -0.552 RESID 108 (G): CA 45.763 45.763 44.754 1.009 RESID 108 (G): H 8.328 8.328 8.451 -0.123 RESID 109 (I): N 120.433 120.433 120.525 -0.092 RESID 109 (I): HA 3.968 3.968 3.970 -0.002 RESID 109 (I): C 176.127 176.127 177.056 -0.929 RESID 109 (I): CA 62.735 62.735 63.429 -0.694 RESID 109 (I): CB 38.125 38.125 37.869 0.256 RESID 109 (I): H 8.192 8.192 7.904 0.288 RESID 110 (D): N 121.148 121.148 119.300 1.848 RESID 110 (D): HA 4.306 4.306 4.474 -0.168 RESID 110 (D): C 177.651 177.651 178.277 -0.626 RESID 110 (D): CA 56.776 56.776 58.136 -1.360 RESID 110 (D): CB 41.097 41.097 40.939 0.158 RESID 110 (D): H 8.427 8.427 8.602 -0.175 RESID 111 (R): N 119.228 119.228 118.956 0.272 RESID 111 (R): HA 3.996 3.996 4.230 -0.234 RESID 111 (R): C 177.786 177.786 179.037 -1.251 RESID 111 (R): CA 58.942 58.942 59.069 -0.127 RESID 111 (R): CB 30.196 30.196 29.943 0.253 RESID 111 (R): H 7.850 7.850 8.334 -0.484 RESID 112 (I): N 118.000 118.000 119.720 -1.720 RESID 112 (I): HA 3.813 3.813 4.099 -0.286 RESID 112 (I): C 177.496 177.496 177.951 -0.455 RESID 112 (I): CA 64.812 64.812 62.220 2.592 RESID 112 (I): CB 37.727 37.727 36.881 0.846 RESID 112 (I): H 7.764 7.764 7.725 0.039 RESID 113 (F): N 118.367 118.367 122.112 -3.745 RESID 113 (F): HA 4.255 4.255 4.266 -0.011 RESID 113 (F): C 177.218 177.218 177.376 -0.158 RESID 113 (F): CA 61.433 61.433 62.409 -0.976 RESID 113 (F): CB 38.807 38.807 39.188 -0.381 RESID 113 (F): H 7.963 7.963 8.025 -0.062 RESID 114 (L): N 118.921 118.921 117.166 1.755 RESID 114 (L): HA 3.997 3.997 3.926 0.071 RESID 114 (L): C 178.297 178.297 178.449 -0.152 RESID 114 (L): CA 58.611 58.611 58.190 0.421 RESID 114 (L): CB 41.952 41.952 41.262 0.690 RESID 114 (L): H 7.939 7.939 7.996 -0.057 RESID 115 (W): N 117.464 117.464 119.463 -1.999 RESID 115 (W): HA 4.374 4.374 4.367 0.007 RESID 115 (W): C 178.572 178.572 178.242 0.330 RESID 115 (W): CA 60.922 60.922 59.771 1.151 RESID 115 (W): CB 28.507 28.507 29.765 -1.258 RESID 115 (W): H 7.969 7.969 7.604 0.365 RESID 116 (M): N 117.069 117.069 118.916 -1.847 RESID 116 (M): HA 4.065 4.065 4.216 -0.151 RESID 116 (M): C 177.425 177.425 178.188 -0.763 RESID 116 (M): CA 59.289 59.289 59.081 0.208 RESID 116 (M): CB 31.692 31.692 32.507 -0.815 RESID 116 (M): H 8.465 8.465 7.712 0.753 RESID 117 (F): N 118.755 118.755 117.636 1.119 RESID 117 (F): HA 4.099 4.099 4.105 -0.006 RESID 117 (F): C 177.965 177.965 178.281 -0.316 RESID 117 (F): CA 61.708 61.708 62.171 -0.463 RESID 117 (F): CB 39.185 39.185 38.253 0.932 RESID 117 (F): H 8.418 8.418 7.848 0.570 RESID 118 (I): N 119.133 119.133 115.092 4.041 RESID 118 (I): HA 3.344 3.344 3.901 -0.557 RESID 118 (I): C 177.244 177.244 177.429 -0.185 RESID 118 (I): CA 65.825 65.825 63.980 1.845 RESID 118 (I): CB 37.548 37.548 37.836 -0.288 RESID 118 (I): H 8.266 8.266 7.660 0.606 RESID 119 (I): N 118.846 118.846 121.584 -2.738 RESID 119 (I): HA 3.572 3.572 3.938 -0.366 RESID 119 (I): C 177.523 177.523 177.460 0.063 RESID 119 (I): CA 65.889 65.889 65.221 0.668 RESID 119 (I): CB 37.564 37.564 38.240 -0.676 RESID 119 (I): H 8.308 8.308 7.296 1.012 RESID 120 (V): N 119.228 119.228 118.025 1.203 RESID 120 (V): HA 3.508 3.508 3.893 -0.385 RESID 120 (V): C 177.651 177.651 177.196 0.455 RESID 120 (V): CA 67.601 67.601 65.369 2.232 RESID 120 (V): CB 31.406 31.406 30.805 0.601 RESID 120 (V): H 8.399 8.399 8.004 0.395 RESID 121 (C): N 117.151 117.151 118.863 -1.712 RESID 121 (C): HA 3.903 3.903 4.099 -0.196 RESID 121 (C): C 177.719 177.719 176.449 1.270 RESID 121 (C): CA 64.298 64.298 64.085 0.213 RESID 121 (C): CB 26.677 26.677 27.110 -0.433 RESID 121 (C): H 8.008 8.008 7.487 0.521 RESID 122 (L): N 121.402 121.402 119.771 1.631 RESID 122 (L): HA 3.983 3.983 4.169 -0.186 RESID 122 (L): C 178.282 178.282 179.228 -0.946 RESID 122 (L): CA 58.545 58.545 57.721 0.824 RESID 122 (L): CB 41.966 41.966 41.331 0.635 RESID 122 (L): H 8.417 8.417 7.695 0.722 RESID 123 (L): N 118.543 118.543 120.365 -1.822 RESID 123 (L): HA 3.920 3.920 3.989 -0.069 RESID 123 (L): C 179.028 179.028 178.674 0.354 RESID 123 (L): CA 58.117 58.117 58.539 -0.422 RESID 123 (L): CB 42.056 42.056 40.945 1.111 RESID 123 (L): H 8.590 8.590 7.732 0.858 RESID 124 (G): N 104.896 104.896 105.610 -0.714 RESID 124 (G): C 173.932 173.932 176.132 -2.200 RESID 124 (G): CA 47.227 47.227 47.461 -0.234 RESID 124 (G): H 8.601 8.601 8.216 0.385 RESID 125 (T): N 115.403 115.403 119.028 -3.625 RESID 125 (T): HA 3.686 3.686 3.821 -0.135 RESID 125 (T): C 176.407 176.407 176.799 -0.392 RESID 125 (T): CA 67.565 67.565 66.717 0.848 RESID 125 (T): CB 68.143 68.143 68.582 -0.439 RESID 125 (T): H 7.734 7.734 7.487 0.247 RESID 126 (V): N 119.056 119.056 121.381 -2.325 RESID 126 (V): HA 3.539 3.539 3.733 -0.194 RESID 126 (V): C 177.628 177.628 177.828 -0.200 RESID 126 (V): CA 66.601 66.601 66.414 0.187 RESID 126 (V): CB 31.494 31.494 31.404 0.090 RESID 126 (V): H 8.015 8.015 8.152 -0.137 RESID 127 (G): N 104.644 104.644 107.626 -2.982 RESID 127 (G): C 173.933 173.933 175.434 -1.501 RESID 127 (G): CA 47.281 47.281 47.165 0.116 RESID 127 (G): H 8.248 8.248 8.466 -0.218 RESID 128 (L): N 117.354 117.354 121.189 -3.835 RESID 128 (L): HA 4.012 4.012 4.358 -0.346 RESID 128 (L): C 177.443 177.443 177.648 -0.205 RESID 128 (L): CA 56.626 56.626 56.788 -0.162 RESID 128 (L): CB 42.260 42.260 42.117 0.143 RESID 128 (L): H 7.568 7.568 7.530 0.038 RESID 129 (F): N 113.971 113.971 117.192 -3.221 RESID 129 (F): HA 4.458 4.458 4.317 0.141 RESID 129 (F): C 176.216 176.216 176.673 -0.457 RESID 129 (F): CA 58.385 58.385 60.158 -1.773 RESID 129 (F): CB 39.719 39.719 40.112 -0.393 RESID 129 (F): H 7.639 7.639 7.629 0.010 RESID 130 (L): N 117.752 117.752 120.018 -2.266 RESID 130 (L): HA 4.433 4.433 4.166 0.267 RESID 130 (L): CA 54.156 54.156 54.396 -0.240 RESID 130 (L): H 8.099 8.099 8.248 -0.149 RESID 131 (P): HA 4.450 4.450 4.873 -0.423 RESID 131 (P): CA 63.899 63.899 62.130 1.769 RESID 132 (P): HA 4.262 4.262 4.438 -0.176 RESID 132 (P): C 177.616 177.616 178.510 -0.894 RESID 132 (P): CA 64.980 64.980 64.976 0.004 RESID 132 (P): CB 31.625 31.625 32.106 -0.481 RESID 133 (W): N 115.508 115.508 121.926 -6.418 RESID 133 (W): HA 4.592 4.592 4.512 0.080 RESID 133 (W): C 176.842 176.842 176.729 0.113 RESID 133 (W): CA 57.283 57.283 59.421 -2.138 RESID 133 (W): CB 28.596 28.596 29.063 -0.467 RESID 133 (W): H 7.311 7.311 8.543 -1.232 RESID 134 (L): N 119.570 119.570 114.054 5.516 RESID 134 (L): HA 4.177 4.177 4.422 -0.245 RESID 134 (L): C 175.768 175.768 175.579 0.189 RESID 134 (L): CA 55.621 55.621 53.668 1.953 RESID 134 (L): CB 42.648 42.648 41.076 1.572 RESID 134 (L): H 7.453 7.453 7.625 -0.172 RESID 135 (A): N 119.004 119.004 121.817 -2.813 RESID 135 (A): HA 4.223 4.223 4.588 -0.365 RESID 135 (A): C 177.170 177.170 177.689 -0.519 RESID 135 (A): CA 52.456 52.456 53.283 -0.827 RESID 135 (A): CB 19.736 19.736 20.551 -0.815 RESID 135 (A): H 7.541 7.541 8.183 -0.642 RESID 136 (G): N 105.879 105.879 107.842 -1.963 RESID 136 (G): C 173.042 173.042 175.189 -2.147 RESID 136 (G): CA 45.693 45.693 45.770 -0.077 RESID 136 (G): H 7.846 7.846 7.812 0.034 N HA C CA CB H RESID 6 (L): -0.883 -0.218 ----- 2.280 -0.489 0.236 RESID 7 (P): ----- -0.162 0.414 2.624 -0.888 ----- RESID 8 (L): 0.775 -0.008 -0.447 0.416 0.448 -0.387 RESID 9 (F): -0.450 0.042 0.506 -0.149 0.394 0.111 RESID 10 (Y): -1.346 0.249 0.284 0.739 0.344 -0.416 RESID 11 (T): -1.117 -0.070 -0.634 0.610 -0.483 0.158 RESID 12 (I): -0.030 -0.195 -1.388 2.392 1.269 0.342 RESID 13 (N): -4.175 -0.043 -1.830 0.230 0.650 0.324 RESID 14 (L): -3.807 0.251 -0.398 0.094 -0.476 0.004 RESID 15 (I): -1.765 -0.057 ----- 3.264 -0.576 0.677 RESID 17 (P): ----- -0.240 -1.200 1.342 0.039 ----- RESID 18 (C): -3.972 -0.028 0.800 1.321 0.118 -0.004 RESID 19 (L): 3.522 -0.095 -0.255 0.986 0.593 1.287 RESID 20 (L): -1.000 0.115 -0.835 0.100 0.186 0.897 RESID 21 (I): 3.172 -0.144 -0.295 0.577 0.708 -0.122 RESID 22 (S): -1.870 -0.133 0.275 1.624 -0.175 0.730 RESID 23 (C): -1.892 -0.031 1.044 0.574 -0.513 -0.478 RESID 24 (L): -3.053 0.097 -0.004 -0.484 0.007 0.517 RESID 25 (T): 0.782 -0.312 -1.284 0.962 ----- 0.336 RESID 26 (V): -1.956 -0.075 -0.184 1.199 0.640 0.463 RESID 27 (L): -3.161 -0.046 -1.552 0.577 0.909 -0.221 RESID 28 (V): -0.120 -0.158 -0.819 0.238 0.575 0.197 RESID 29 (F): -1.176 -0.022 0.141 0.502 0.431 0.104 RESID 30 (Y): -2.810 -0.033 0.499 0.586 -1.051 0.169 RESID 31 (L): 1.678 -0.225 ----- 2.708 -1.658 0.168 RESID 34 (E): ----- ----- 0.580 1.841 ----- ----- RESID 35 (C): -2.912 -0.294 -0.405 0.927 0.003 -0.638 RESID 36 (G): -0.915 ----- -0.522 0.107 ----- 0.211 RESID 37 (E): -0.269 0.093 -1.229 -1.183 0.209 -0.347 RESID 38 (K): 5.047 0.191 -1.104 -1.284 -0.251 0.278 RESID 39 (I): -3.461 -0.198 -1.042 0.542 ----- 0.357 RESID 40 (T): 0.667 -0.190 -0.834 0.526 ----- 0.688 RESID 41 (L): 1.257 -0.024 0.476 0.275 0.422 -0.137 RESID 42 (C): -0.661 -0.138 -0.422 0.544 -0.634 -0.228 RESID 43 (I): -1.814 -0.139 -0.885 0.444 0.220 0.593 RESID 44 (S): -0.898 -0.228 0.201 1.018 ----- 0.389 RESID 45 (V): 1.745 -0.081 -0.808 0.740 -0.237 0.013 RESID 46 (L): 0.241 -0.066 1.543 0.401 -0.005 0.569 RESID 47 (L): 2.004 0.043 -0.519 0.090 0.524 1.489 RESID 48 (S): 1.615 -0.204 -1.285 2.229 -0.063 0.318 RESID 49 (L): 0.440 -0.443 -0.208 1.032 0.668 0.788 RESID 50 (T): -0.759 -0.441 -0.482 1.934 ----- 0.242 RESID 51 (V): -0.759 -0.171 -0.236 1.171 0.130 -0.170 RESID 52 (F): -0.829 -0.257 0.404 1.992 -0.276 0.655 RESID 53 (L): -4.229 0.353 1.253 0.371 0.500 1.077 RESID 54 (L): 0.269 0.011 -0.224 -0.015 0.279 -0.040 RESID 55 (L): 0.009 0.118 -0.141 0.335 1.030 0.727 RESID 56 (I): -0.560 -0.248 -0.935 0.416 0.606 0.625 RESID 57 (T): -0.612 -0.143 -0.626 0.140 0.382 -0.022 RESID 58 (E): -3.596 -0.008 -1.190 -0.808 -0.556 -0.369 RESID 59 (I): 0.878 0.019 -0.709 0.317 -0.090 0.368 RESID 60 (I): 1.742 0.412 ----- -1.891 2.348 -0.059 RESID 61 (P): ----- 0.029 0.112 0.021 -0.365 ----- RESID 62 (S): 0.015 -0.034 0.802 0.028 1.658 0.133 RESID 63 (T): -3.906 -0.040 1.385 0.031 0.223 -0.283 RESID 64 (S): -0.516 -0.234 0.198 1.887 -0.588 -0.097 RESID 65 (S): -5.907 -0.206 -0.656 0.195 0.328 -0.718 RESID 66 (V): 2.827 -0.161 -0.447 -0.961 -0.176 0.227 RESID 67 (S): 4.296 0.010 ----- -0.589 -0.894 0.518 RESID 68 (P): ----- -0.216 0.515 1.152 -0.202 ----- RESID 69 (S): -0.665 -0.139 -0.683 1.665 -1.573 0.112 RESID 70 (I): -1.370 -0.233 0.660 2.599 -0.763 -0.371 RESID 71 (G): -0.641 ----- -0.660 0.131 ----- -0.179 RESID 72 (E): 0.512 -0.404 0.069 1.835 -0.289 0.166 RESID 73 (Y): -5.067 -0.129 2.043 0.830 0.083 0.202 RESID 74 (L): 2.400 0.318 -0.559 1.130 0.073 -0.360 RESID 75 (L): 0.288 -0.010 -0.453 0.711 1.084 0.834 RESID 76 (F): -2.176 -0.055 -1.004 0.075 0.210 0.442 RESID 77 (T): 0.983 -0.125 -0.707 1.958 ----- -0.288 RESID 78 (M): -1.243 0.038 1.298 0.327 -0.269 0.853 RESID 79 (I): 4.230 -0.208 -1.889 2.508 1.389 0.811 RESID 80 (F): -2.189 -0.067 1.268 -0.438 -0.678 0.684 RESID 81 (V): 4.486 -0.157 0.624 0.666 0.071 0.198 RESID 82 (T): -1.485 -0.288 0.095 1.165 -0.716 0.595 RESID 83 (L): -1.253 0.031 -0.534 0.511 0.476 0.974 RESID 84 (S): -1.366 -0.008 0.105 1.492 0.591 0.339 RESID 85 (I): 2.598 -0.270 -0.602 0.555 -0.036 0.383 RESID 86 (V): -2.015 -0.349 -0.155 0.905 -0.467 0.728 RESID 87 (I): -2.356 -0.121 -1.141 2.063 1.185 -0.078 RESID 88 (T): -0.900 -0.637 -1.348 1.326 -0.699 -0.729 RESID 89 (V): -3.368 -0.357 -0.262 1.323 0.314 0.575 RESID 90 (F): -3.783 0.122 -0.428 -1.297 0.748 0.193 RESID 91 (V): -2.716 0.157 -0.368 -0.893 -0.037 0.534 RESID 92 (L): 0.507 -0.069 -0.131 -0.433 -0.359 0.260 RESID 93 (N): 0.071 0.084 -2.124 -1.913 0.939 -0.078 RESID 94 (V): -0.057 -0.014 0.400 -0.662 -0.329 -0.078 RESID 95 (H): 1.341 -0.091 -0.241 -0.029 0.280 0.592 RESID 96 (H): 0.834 -0.158 ----- 1.006 -0.261 0.352 RESID 97 (R): -3.169 0.017 0.490 0.171 0.104 0.354 RESID 98 (S): 0.897 -0.016 ----- -0.277 -0.751 0.085 RESID 99 (P): ----- -0.005 0.328 -1.209 -0.247 ----- RESID 100 (E): 4.619 0.007 1.426 -0.012 0.425 -0.019 RESID 101 (T): -0.835 -0.160 0.068 0.332 -0.422 -0.030 RESID 102 (H): 0.894 -0.044 -0.229 0.838 -0.169 -0.147 RESID 103 (T): 0.294 -0.050 0.188 0.243 1.128 0.378 RESID 104 (G): -4.358 ----- 1.576 0.573 ----- 0.206 RESID 105 (G): 0.836 ----- 1.533 0.719 ----- 0.121 RESID 106 (G): -1.485 ----- 1.349 1.021 ----- 0.088 RESID 107 (G): 1.511 ----- -0.605 0.237 ----- -0.032 RESID 108 (G): -0.329 ----- -0.552 1.009 ----- -0.123 RESID 109 (I): -0.092 -0.002 -0.929 -0.694 0.256 0.288 RESID 110 (D): 1.848 -0.168 -0.626 -1.360 0.158 -0.175 RESID 111 (R): 0.272 -0.234 -1.251 -0.127 0.253 -0.484 RESID 112 (I): -1.720 -0.286 -0.455 2.592 0.846 0.039 RESID 113 (F): -3.745 -0.011 -0.158 -0.976 -0.381 -0.062 RESID 114 (L): 1.755 0.071 -0.152 0.421 0.690 -0.057 RESID 115 (W): -1.999 0.007 0.330 1.151 -1.258 0.365 RESID 116 (M): -1.847 -0.151 -0.763 0.208 -0.815 0.753 RESID 117 (F): 1.119 -0.006 -0.316 -0.463 0.932 0.570 RESID 118 (I): 4.041 -0.557 -0.185 1.845 -0.288 0.606 RESID 119 (I): -2.738 -0.366 0.063 0.668 -0.676 1.012 RESID 120 (V): 1.203 -0.385 0.455 2.232 0.601 0.395 RESID 121 (C): -1.712 -0.196 1.270 0.213 -0.433 0.521 RESID 122 (L): 1.631 -0.186 -0.946 0.824 0.635 0.722 RESID 123 (L): -1.822 -0.069 0.354 -0.422 1.111 0.858 RESID 124 (G): -0.714 ----- -2.200 -0.234 ----- 0.385 RESID 125 (T): -3.625 -0.135 -0.392 0.848 -0.439 0.247 RESID 126 (V): -2.325 -0.194 -0.200 0.187 0.090 -0.137 RESID 127 (G): -2.982 ----- -1.501 0.116 ----- -0.218 RESID 128 (L): -3.835 -0.346 -0.205 -0.162 0.143 0.038 RESID 129 (F): -3.221 0.141 -0.457 -1.773 -0.393 0.010 RESID 130 (L): -2.266 0.267 ----- -0.240 ----- -0.149 RESID 131 (P): ----- -0.423 ----- 1.769 ----- ----- RESID 132 (P): ----- -0.176 -0.894 0.004 -0.481 ----- RESID 133 (W): -6.418 0.080 0.113 -2.138 -0.467 -1.232 RESID 134 (L): 5.516 -0.245 0.189 1.953 1.572 -0.172 RESID 135 (A): -2.813 -0.365 -0.519 -0.827 -0.815 -0.642 RESID 136 (G): -1.963 ----- -2.147 -0.077 ----- 0.034 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 121 Average Difference: 0.650 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 130 Average Difference: 0.090 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 120 Average Difference: 0.216 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 129 Average Difference: -0.530 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.676 ppm Count: 110 Average Difference: -0.074 +/- 0.675 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 121 Average Difference: -0.199 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 117.245 2.382 RESID 5 (E): HA 4.208 4.208 4.409 -0.201 RESID 5 (E): C 176.581 176.581 174.948 1.633 RESID 5 (E): CA 57.045 57.045 56.918 0.127 RESID 5 (E): CB 30.038 30.038 29.036 1.002 RESID 5 (E): H 8.003 8.003 8.421 -0.418 RESID 6 (L): N 121.267 121.267 122.169 -0.902 RESID 6 (L): HA 4.425 4.425 4.679 -0.254 RESID 6 (L): CA 55.635 55.635 53.292 2.342 RESID 6 (L): CB 41.296 41.296 41.675 -0.379 RESID 6 (L): H 8.104 8.104 8.156 -0.052 RESID 7 (P): HA 4.399 4.399 4.588 -0.189 RESID 7 (P): C 178.408 178.408 177.981 0.427 RESID 7 (P): CA 64.712 64.712 62.083 2.629 RESID 7 (P): CB 31.917 31.917 32.802 -0.885 RESID 8 (L): N 121.835 121.835 121.094 0.741 RESID 8 (L): HA 4.089 4.089 4.149 -0.060 RESID 8 (L): C 177.902 177.902 178.352 -0.450 RESID 8 (L): CA 58.105 58.105 57.711 0.394 RESID 8 (L): CB 41.607 41.607 41.195 0.412 RESID 8 (L): H 8.162 8.162 8.585 -0.423 RESID 9 (F): N 118.342 118.342 118.428 -0.086 RESID 9 (F): HA 4.189 4.189 4.141 0.048 RESID 9 (F): C 177.596 177.596 176.753 0.843 RESID 9 (F): CA 61.114 61.114 61.025 0.089 RESID 9 (F): CB 38.727 38.727 38.350 0.377 RESID 9 (F): H 8.318 8.318 8.277 0.041 RESID 10 (Y): N 117.584 117.584 118.736 -1.152 RESID 10 (Y): HA 4.154 4.154 3.846 0.308 RESID 10 (Y): C 177.630 177.630 177.146 0.484 RESID 10 (Y): CA 61.036 61.036 60.348 0.688 RESID 10 (Y): CB 38.660 38.660 38.090 0.570 RESID 10 (Y): H 8.105 8.105 8.464 -0.359 RESID 11 (T): N 115.563 115.563 116.436 -0.873 RESID 11 (T): HA 3.871 3.871 3.941 -0.070 RESID 11 (T): C 175.955 175.955 176.567 -0.612 RESID 11 (T): CA 67.290 67.290 66.771 0.519 RESID 11 (T): CB 68.201 68.201 68.475 -0.274 RESID 11 (T): H 7.915 7.915 7.765 0.150 RESID 12 (I): N 119.727 119.727 120.101 -0.374 RESID 12 (I): HA 3.699 3.699 3.884 -0.185 RESID 12 (I): C 175.773 175.773 177.502 -1.729 RESID 12 (I): CA 64.699 64.699 62.752 1.947 RESID 12 (I): CB 38.096 38.096 36.794 1.302 RESID 12 (I): H 8.186 8.186 7.887 0.299 RESID 13 (N): N 114.190 114.190 118.543 -4.353 RESID 13 (N): HA 4.422 4.422 4.518 -0.096 RESID 13 (N): C 174.786 174.786 176.572 -1.786 RESID 13 (N): CA 55.555 55.555 55.487 0.068 RESID 13 (N): CB 39.358 39.358 38.426 0.932 RESID 13 (N): H 7.601 7.601 7.335 0.266 RESID 14 (L): N 115.031 115.031 118.861 -3.830 RESID 14 (L): HA 4.196 4.196 3.967 0.229 RESID 14 (L): C 177.540 177.540 177.904 -0.364 RESID 14 (L): CA 56.407 56.407 56.383 0.024 RESID 14 (L): CB 41.842 41.842 42.196 -0.353 RESID 14 (L): H 7.390 7.390 7.379 0.011 RESID 15 (I): N 118.223 118.223 120.534 -2.311 RESID 15 (I): HA 3.613 3.613 3.790 -0.177 RESID 15 (I): CA 65.720 65.720 62.430 3.290 RESID 15 (I): CB 37.612 37.612 38.256 -0.644 RESID 15 (I): H 8.123 8.123 7.442 0.681 RESID 17 (P): HA 4.069 4.069 4.296 -0.227 RESID 17 (P): C 177.721 177.721 178.567 -0.846 RESID 17 (P): CA 66.761 66.761 65.477 1.284 RESID 17 (P): CB 30.742 30.742 30.723 0.019 RESID 18 (C): N 113.538 113.538 117.534 -3.996 RESID 18 (C): HA 4.008 4.008 4.043 -0.035 RESID 18 (C): C 177.683 177.683 176.859 0.824 RESID 18 (C): CA 64.500 64.500 63.074 1.426 RESID 18 (C): CB 26.873 26.873 26.743 0.130 RESID 18 (C): H 7.410 7.410 7.434 -0.024 RESID 19 (L): N 122.545 122.545 118.934 3.611 RESID 19 (L): HA 3.999 3.999 4.107 -0.108 RESID 19 (L): C 178.608 178.608 178.886 -0.278 RESID 19 (L): CA 58.421 58.421 57.385 1.036 RESID 19 (L): CB 41.844 41.844 41.313 0.531 RESID 19 (L): H 8.635 8.635 7.396 1.239 RESID 20 (L): N 119.404 119.404 120.256 -0.852 RESID 20 (L): HA 4.006 4.006 3.880 0.126 RESID 20 (L): C 178.540 178.540 179.439 -0.899 RESID 20 (L): CA 58.799 58.799 58.111 0.688 RESID 20 (L): CB 41.999 41.999 41.661 0.338 RESID 20 (L): H 8.392 8.392 7.472 0.920 RESID 21 (I): N 117.335 117.335 114.191 3.144 RESID 21 (I): HA 3.651 3.651 3.756 -0.105 RESID 21 (I): C 177.249 177.249 177.527 -0.278 RESID 21 (I): CA 65.261 65.261 64.505 0.756 RESID 21 (I): CB 37.960 37.960 37.251 0.709 RESID 21 (I): H 8.403 8.403 8.479 -0.076 RESID 22 (S): N 116.385 116.385 118.236 -1.851 RESID 22 (S): HA 4.056 4.056 4.171 -0.115 RESID 22 (S): C 176.813 176.813 176.682 0.131 RESID 22 (S): CA 63.866 63.866 61.560 2.306 RESID 22 (S): CB 62.898 62.898 63.209 -0.311 RESID 22 (S): H 8.271 8.271 7.509 0.762 RESID 23 (C): N 119.001 119.001 120.493 -1.492 RESID 23 (C): HA 3.990 3.990 4.025 -0.035 RESID 23 (C): C 177.594 177.594 176.914 0.680 RESID 23 (C): CA 64.429 64.429 63.691 0.738 RESID 23 (C): CB 26.940 26.940 27.546 -0.606 RESID 23 (C): H 8.161 8.161 8.679 -0.518 RESID 24 (L): N 117.814 117.814 120.903 -3.089 RESID 24 (L): HA 3.977 3.977 3.869 0.108 RESID 24 (L): C 177.944 177.944 178.238 -0.294 RESID 24 (L): CA 58.287 58.287 58.898 -0.611 RESID 24 (L): CB 41.903 41.903 41.913 -0.010 RESID 24 (L): H 8.106 8.106 7.693 0.413 RESID 25 (T): N 115.670 115.670 115.229 0.441 RESID 25 (T): HA 3.687 3.687 3.962 -0.275 RESID 25 (T): C 175.845 175.845 176.700 -0.855 RESID 25 (T): CA 68.306 68.306 67.300 1.006 RESID 25 (T): H 7.924 7.924 7.521 0.403 RESID 26 (V): N 118.809 118.809 120.796 -1.987 RESID 26 (V): HA 3.515 3.515 3.735 -0.220 RESID 26 (V): C 177.530 177.530 177.584 -0.054 RESID 26 (V): CA 67.281 67.281 65.577 1.704 RESID 26 (V): CB 31.724 31.724 30.763 0.961 RESID 26 (V): H 7.764 7.764 7.383 0.381 RESID 27 (L): N 117.958 117.958 121.558 -3.600 RESID 27 (L): HA 4.036 4.036 4.042 -0.006 RESID 27 (L): C 178.163 178.163 178.975 -0.812 RESID 27 (L): CA 58.509 58.509 58.353 0.156 RESID 27 (L): CB 41.919 41.919 40.936 0.983 RESID 27 (L): H 7.912 7.912 8.004 -0.092 RESID 28 (V): N 114.472 114.472 117.745 -3.273 RESID 28 (V): HA 3.535 3.535 3.789 -0.254 RESID 28 (V): C 176.871 176.871 176.871 0.000 RESID 28 (V): CA 65.977 65.977 65.839 0.138 RESID 28 (V): CB 31.934 31.934 31.950 -0.016 RESID 28 (V): H 7.892 7.892 7.656 0.236 RESID 29 (F): N 115.206 115.206 115.839 -0.633 RESID 29 (F): HA 4.203 4.203 4.307 -0.104 RESID 29 (F): C 176.614 176.614 176.178 0.436 RESID 29 (F): CA 60.964 60.964 60.389 0.575 RESID 29 (F): CB 39.752 39.752 39.192 0.560 RESID 29 (F): H 7.748 7.748 7.674 0.074 RESID 30 (Y): N 115.975 115.975 118.980 -3.005 RESID 30 (Y): HA 4.322 4.322 4.343 -0.021 RESID 30 (Y): C 175.553 175.553 176.101 -0.548 RESID 30 (Y): CA 59.598 59.598 60.136 -0.538 RESID 30 (Y): CB 39.763 39.763 40.626 -0.863 RESID 30 (Y): H 7.985 7.985 7.684 0.301 RESID 31 (L): N 120.780 120.780 121.637 -0.857 RESID 31 (L): HA 4.427 4.427 4.837 -0.410 RESID 31 (L): CA 54.665 54.665 51.992 2.673 RESID 31 (L): CB 42.388 42.388 43.522 -1.134 RESID 31 (L): H 7.643 7.643 7.753 -0.110 RESID 34 (E): C 176.271 176.271 175.869 0.402 RESID 34 (E): CA 57.590 57.590 55.474 2.116 RESID 35 (C): N 116.430 116.430 117.862 -1.432 RESID 35 (C): HA 4.367 4.367 4.602 -0.235 RESID 35 (C): C 175.198 175.198 176.113 -0.915 RESID 35 (C): CA 60.293 60.293 59.067 1.226 RESID 35 (C): CB 28.130 28.130 28.417 -0.287 RESID 35 (C): H 7.970 7.970 8.585 -0.615 RESID 36 (G): N 108.315 108.315 109.138 -0.823 RESID 36 (G): C 174.610 174.610 175.530 -0.920 RESID 36 (G): CA 46.004 46.004 45.794 0.210 RESID 36 (G): H 8.120 8.120 8.260 -0.140 RESID 37 (E): N 121.347 121.347 120.611 0.736 RESID 37 (E): HA 4.047 4.047 3.995 0.052 RESID 37 (E): C 177.338 177.338 178.366 -1.028 RESID 37 (E): CA 58.507 58.507 59.463 -0.956 RESID 37 (E): CB 29.570 29.570 29.311 0.259 RESID 37 (E): H 8.423 8.423 8.733 -0.310 RESID 38 (K): N 123.788 123.788 119.942 3.846 RESID 38 (K): HA 4.196 4.196 3.943 0.253 RESID 38 (K): C 177.976 177.976 178.424 -0.448 RESID 38 (K): CA 58.273 58.273 59.873 -1.600 RESID 38 (K): CB 31.649 31.649 32.117 -0.468 RESID 38 (K): H 8.211 8.211 8.069 0.142 RESID 39 (I): N 115.675 115.675 118.444 -2.769 RESID 39 (I): HA 3.608 3.608 3.818 -0.210 RESID 39 (I): C 177.204 177.204 177.855 -0.651 RESID 39 (I): CA 65.501 65.501 64.619 0.882 RESID 39 (I): H 7.933 7.933 7.998 -0.065 RESID 40 (T): N 117.411 117.411 117.122 0.289 RESID 40 (T): HA 3.844 3.844 3.898 -0.054 RESID 40 (T): C 175.983 175.983 176.637 -0.654 RESID 40 (T): CA 67.360 67.360 67.254 0.106 RESID 40 (T): H 8.362 8.362 7.714 0.648 RESID 41 (L): N 123.059 123.059 122.405 0.654 RESID 41 (L): HA 4.016 4.016 4.151 -0.135 RESID 41 (L): C 178.914 178.914 178.554 0.360 RESID 41 (L): CA 58.366 58.366 58.558 -0.192 RESID 41 (L): CB 42.050 42.050 42.221 -0.171 RESID 41 (L): H 8.282 8.282 8.021 0.261 RESID 42 (C): N 118.762 118.762 117.949 0.813 RESID 42 (C): HA 3.936 3.936 4.022 -0.086 RESID 42 (C): C 176.607 176.607 176.827 -0.220 RESID 42 (C): CA 64.317 64.317 63.582 0.735 RESID 42 (C): CB 26.919 26.919 27.545 -0.626 RESID 42 (C): H 8.195 8.195 7.645 0.550 RESID 43 (I): N 117.589 117.589 119.769 -2.180 RESID 43 (I): HA 3.607 3.607 3.737 -0.130 RESID 43 (I): C 177.323 177.323 177.418 -0.095 RESID 43 (I): CA 65.249 65.249 65.116 0.133 RESID 43 (I): CB 38.038 38.038 37.827 0.211 RESID 43 (I): H 8.428 8.428 7.735 0.693 RESID 44 (S): N 115.950 115.950 117.322 -1.372 RESID 44 (S): HA 4.012 4.012 4.175 -0.163 RESID 44 (S): C 176.965 176.965 176.648 0.317 RESID 44 (S): CA 63.575 63.575 61.727 1.848 RESID 44 (S): H 7.984 7.984 7.379 0.605 RESID 45 (V): N 123.544 123.544 119.971 3.573 RESID 45 (V): HA 3.548 3.548 3.872 -0.324 RESID 45 (V): C 177.139 177.139 177.795 -0.656 RESID 45 (V): CA 67.233 67.233 64.844 2.389 RESID 45 (V): CB 31.642 31.642 30.521 1.121 RESID 45 (V): H 8.280 8.280 7.743 0.537 RESID 46 (L): N 119.883 119.883 121.093 -1.210 RESID 46 (L): HA 3.943 3.943 4.011 -0.068 RESID 46 (L): C 180.125 180.125 178.472 1.653 RESID 46 (L): CA 58.600 58.600 57.885 0.715 RESID 46 (L): CB 42.012 42.012 41.550 0.462 RESID 46 (L): H 8.117 8.117 7.383 0.734 RESID 47 (L): N 120.193 120.193 119.014 1.179 RESID 47 (L): HA 4.004 4.004 3.952 0.052 RESID 47 (L): C 178.370 178.370 179.230 -0.860 RESID 47 (L): CA 58.426 58.426 58.023 0.403 RESID 47 (L): CB 42.055 42.055 41.849 0.206 RESID 47 (L): H 8.933 8.933 8.389 0.544 RESID 48 (S): N 115.861 115.861 115.572 0.289 RESID 48 (S): HA 4.013 4.013 4.151 -0.138 RESID 48 (S): C 175.642 175.642 177.303 -1.661 RESID 48 (S): CA 63.571 63.571 62.290 1.281 RESID 48 (S): CB 62.879 62.879 62.992 -0.113 RESID 48 (S): H 7.996 7.996 8.559 -0.562 RESID 49 (L): N 120.673 120.673 121.369 -0.696 RESID 49 (L): HA 4.035 4.035 4.386 -0.351 RESID 49 (L): C 178.229 178.229 178.619 -0.390 RESID 49 (L): CA 58.283 58.283 57.194 1.089 RESID 49 (L): CB 41.946 41.946 42.109 -0.163 RESID 49 (L): H 8.352 8.352 8.115 0.237 RESID 50 (T): N 115.582 115.582 115.670 -0.088 RESID 50 (T): HA 3.672 3.672 4.072 -0.400 RESID 50 (T): C 175.877 175.877 176.375 -0.498 RESID 50 (T): CA 68.628 68.628 66.782 1.846 RESID 50 (T): H 7.937 7.937 7.656 0.281 RESID 51 (V): N 119.774 119.774 120.896 -1.122 RESID 51 (V): HA 3.498 3.498 3.664 -0.166 RESID 51 (V): C 177.162 177.162 177.347 -0.185 RESID 51 (V): CA 67.585 67.585 66.321 1.264 RESID 51 (V): CB 31.521 31.521 30.914 0.607 RESID 51 (V): H 8.115 8.115 8.505 -0.390 RESID 52 (F): N 118.808 118.808 120.178 -1.370 RESID 52 (F): HA 4.122 4.122 4.338 -0.216 RESID 52 (F): C 176.697 176.697 176.290 0.407 RESID 52 (F): CA 61.771 61.771 60.071 1.700 RESID 52 (F): CB 39.262 39.262 39.155 0.107 RESID 52 (F): H 8.256 8.256 7.580 0.676 RESID 53 (L): N 117.267 117.267 121.548 -4.281 RESID 53 (L): HA 3.893 3.893 3.442 0.451 RESID 53 (L): C 179.319 179.319 177.943 1.376 RESID 53 (L): CA 57.985 57.985 57.586 0.399 RESID 53 (L): CB 41.827 41.827 41.343 0.484 RESID 53 (L): H 8.443 8.443 7.312 1.131 RESID 54 (L): N 119.762 119.762 118.779 0.983 RESID 54 (L): HA 4.054 4.054 3.913 0.141 RESID 54 (L): C 178.827 178.827 179.067 -0.240 RESID 54 (L): CA 58.105 58.105 57.722 0.383 RESID 54 (L): CB 41.947 41.947 41.895 0.052 RESID 54 (L): H 8.205 8.205 8.126 0.079 RESID 55 (L): N 118.585 118.585 117.617 0.968 RESID 55 (L): HA 4.077 4.077 4.003 0.074 RESID 55 (L): C 178.909 178.909 178.841 0.068 RESID 55 (L): CA 58.108 58.108 57.739 0.369 RESID 55 (L): CB 41.979 41.979 40.984 0.995 RESID 55 (L): H 8.179 8.179 7.480 0.699 RESID 56 (I): N 116.079 116.079 116.280 -0.201 RESID 56 (I): HA 3.729 3.729 3.980 -0.251 RESID 56 (I): C 176.988 176.988 177.910 -0.922 RESID 56 (I): CA 64.257 64.257 63.504 0.753 RESID 56 (I): CB 37.417 37.417 36.771 0.646 RESID 56 (I): H 8.040 8.040 7.432 0.608 RESID 57 (T): N 110.105 110.105 111.529 -1.424 RESID 57 (T): HA 4.015 4.015 4.122 -0.107 RESID 57 (T): C 175.435 175.435 176.068 -0.633 RESID 57 (T): CA 65.067 65.067 65.264 -0.197 RESID 57 (T): CB 69.179 69.179 68.938 0.241 RESID 57 (T): H 7.655 7.655 7.720 -0.065 RESID 58 (E): N 117.313 117.313 120.901 -3.588 RESID 58 (E): HA 4.333 4.333 4.332 0.001 RESID 58 (E): C 176.940 176.940 178.112 -1.172 RESID 58 (E): CA 57.068 57.068 57.919 -0.851 RESID 58 (E): CB 29.396 29.396 29.973 -0.577 RESID 58 (E): H 7.521 7.521 7.881 -0.360 RESID 59 (I): N 114.870 114.870 114.106 0.764 RESID 59 (I): HA 4.089 4.089 4.063 0.026 RESID 59 (I): C 175.456 175.456 176.183 -0.727 RESID 59 (I): CA 62.434 62.434 62.255 0.178 RESID 59 (I): CB 38.657 38.657 38.810 -0.153 RESID 59 (I): H 7.579 7.579 7.207 0.372 RESID 60 (I): N 119.354 119.354 117.548 1.806 RESID 60 (I): HA 4.304 4.304 3.893 0.411 RESID 60 (I): CA 59.617 59.617 61.460 -1.843 RESID 60 (I): CB 38.862 38.862 36.524 2.338 RESID 60 (I): H 7.629 7.629 7.646 -0.017 RESID 61 (P): HA 4.400 4.400 4.325 0.075 RESID 61 (P): C 177.144 177.144 177.471 -0.327 RESID 61 (P): CA 63.808 63.808 63.793 0.015 RESID 61 (P): CB 31.882 31.882 32.250 -0.368 RESID 62 (S): N 114.474 114.474 114.379 0.095 RESID 62 (S): HA 4.434 4.434 4.493 -0.059 RESID 62 (S): C 175.161 175.161 174.020 1.141 RESID 62 (S): CA 59.047 59.047 58.254 0.793 RESID 62 (S): CB 63.704 63.704 61.391 2.313 RESID 62 (S): H 8.186 8.186 8.080 0.106 RESID 63 (T): N 113.573 113.573 117.566 -3.993 RESID 63 (T): HA 4.319 4.319 4.566 -0.247 RESID 63 (T): C 174.834 174.834 174.911 -0.077 RESID 63 (T): CA 62.377 62.377 62.498 -0.121 RESID 63 (T): CB 69.422 69.422 69.043 0.379 RESID 63 (T): H 7.963 7.963 8.102 -0.139 RESID 64 (S): N 116.598 116.598 117.020 -0.422 RESID 64 (S): HA 4.428 4.428 4.557 -0.129 RESID 64 (S): C 174.618 174.618 174.797 -0.179 RESID 64 (S): CA 59.045 59.045 58.690 0.355 RESID 64 (S): CB 63.700 63.700 63.858 -0.158 RESID 64 (S): H 8.052 8.052 8.420 -0.368 RESID 65 (S): N 116.673 116.673 113.351 3.322 RESID 65 (S): HA 4.432 4.432 4.110 0.322 RESID 65 (S): C 174.335 174.335 174.097 0.238 RESID 65 (S): CA 58.927 58.927 59.745 -0.818 RESID 65 (S): CB 63.621 63.621 62.465 1.156 RESID 65 (S): H 8.114 8.114 8.611 -0.497 RESID 66 (V): N 119.054 119.054 114.283 4.771 RESID 66 (V): HA 4.170 4.170 4.246 -0.076 RESID 66 (V): C 175.278 175.278 175.149 0.129 RESID 66 (V): CA 62.062 62.062 62.452 -0.390 RESID 66 (V): CB 32.629 32.629 32.720 -0.091 RESID 66 (V): H 7.740 7.740 7.932 -0.192 RESID 67 (S): N 118.882 118.882 116.080 2.802 RESID 67 (S): HA 4.704 4.704 4.677 0.027 RESID 67 (S): CA 56.715 56.715 56.116 0.599 RESID 67 (S): CB 63.624 63.624 64.367 -0.743 RESID 67 (S): H 8.060 8.060 7.617 0.443 RESID 68 (P): HA 4.400 4.400 4.622 -0.222 RESID 68 (P): C 176.925 176.925 176.506 0.419 RESID 68 (P): CA 63.748 63.748 62.678 1.070 RESID 68 (P): CB 32.005 32.005 32.362 -0.357 RESID 69 (S): N 114.930 114.930 114.293 0.637 RESID 69 (S): HA 4.422 4.422 4.606 -0.184 RESID 69 (S): C 175.617 175.617 175.633 -0.016 RESID 69 (S): CA 58.697 58.697 57.218 1.479 RESID 69 (S): CB 63.804 63.804 64.206 -0.402 RESID 69 (S): H 8.205 8.205 8.236 -0.031 RESID 70 (I): N 120.840 120.840 126.906 -6.066 RESID 70 (I): HA 3.992 3.992 3.952 0.040 RESID 70 (I): C 177.524 177.524 177.066 0.458 RESID 70 (I): CA 64.335 64.335 62.297 2.038 RESID 70 (I): CB 37.460 37.460 38.054 -0.594 RESID 70 (I): H 8.283 8.283 9.002 -0.719 RESID 71 (G): N 107.823 107.823 108.006 -0.183 RESID 71 (G): C 175.296 175.296 176.443 -1.147 RESID 71 (G): CA 47.455 47.455 47.186 0.269 RESID 71 (G): H 8.557 8.557 8.584 -0.027 RESID 72 (E): N 120.835 120.835 120.722 0.113 RESID 72 (E): HA 3.847 3.847 4.246 -0.399 RESID 72 (E): C 178.198 178.198 178.369 -0.171 RESID 72 (E): CA 60.117 60.117 57.955 2.162 RESID 72 (E): CB 29.393 29.393 29.134 0.259 RESID 72 (E): H 7.922 7.922 7.809 0.113 RESID 73 (Y): N 117.375 117.375 122.649 -5.274 RESID 73 (Y): HA 4.162 4.162 4.284 -0.122 RESID 73 (Y): C 179.912 179.912 177.419 2.493 RESID 73 (Y): CA 62.155 62.155 61.147 1.008 RESID 73 (Y): CB 38.766 38.766 38.532 0.234 RESID 73 (Y): H 8.062 8.062 7.870 0.192 RESID 74 (L): N 121.493 121.493 119.214 2.279 RESID 74 (L): HA 4.049 4.049 3.624 0.425 RESID 74 (L): C 178.063 178.063 178.965 -0.902 RESID 74 (L): CA 58.495 58.495 57.597 0.898 RESID 74 (L): CB 41.847 41.847 41.742 0.105 RESID 74 (L): H 8.552 8.552 8.653 -0.101 RESID 75 (L): N 120.375 120.375 120.228 0.147 RESID 75 (L): HA 4.040 4.040 3.986 0.054 RESID 75 (L): C 178.515 178.515 178.358 0.157 RESID 75 (L): CA 58.638 58.638 58.031 0.607 RESID 75 (L): CB 42.039 42.039 42.024 0.015 RESID 75 (L): H 8.276 8.276 7.454 0.822 RESID 76 (F): N 116.626 116.626 118.640 -2.014 RESID 76 (F): HA 4.079 4.079 4.081 -0.002 RESID 76 (F): C 177.399 177.399 177.995 -0.596 RESID 76 (F): CA 61.734 61.734 62.209 -0.475 RESID 76 (F): CB 38.741 38.741 38.501 0.240 RESID 76 (F): H 8.454 8.454 8.226 0.228 RESID 77 (T): N 116.080 116.080 115.170 0.910 RESID 77 (T): HA 3.687 3.687 3.918 -0.231 RESID 77 (T): C 176.018 176.018 176.536 -0.518 RESID 77 (T): CA 68.640 68.640 67.072 1.568 RESID 77 (T): H 8.224 8.224 8.532 -0.308 RESID 78 (M): N 119.394 119.394 120.767 -1.373 RESID 78 (M): HA 4.129 4.129 4.123 0.006 RESID 78 (M): C 179.608 179.608 178.302 1.306 RESID 78 (M): CA 58.831 58.831 59.676 -0.845 RESID 78 (M): CB 31.590 31.590 32.593 -1.003 RESID 78 (M): H 8.372 8.372 7.442 0.930 RESID 79 (I): N 121.819 121.819 118.674 3.145 RESID 79 (I): HA 3.550 3.550 3.780 -0.230 RESID 79 (I): C 176.426 176.426 178.137 -1.711 RESID 79 (I): CA 65.876 65.876 63.263 2.613 RESID 79 (I): CB 37.673 37.673 36.318 1.355 RESID 79 (I): H 8.391 8.391 8.440 -0.049 RESID 80 (F): N 119.916 119.916 121.527 -1.611 RESID 80 (F): HA 4.053 4.053 4.092 -0.039 RESID 80 (F): C 178.568 178.568 177.377 1.191 RESID 80 (F): CA 62.307 62.307 62.588 -0.281 RESID 80 (F): CB 38.774 38.774 39.363 -0.589 RESID 80 (F): H 8.479 8.479 7.994 0.485 RESID 81 (V): N 120.191 120.191 115.655 4.536 RESID 81 (V): HA 3.453 3.453 3.671 -0.218 RESID 81 (V): C 178.225 178.225 177.468 0.757 RESID 81 (V): CA 67.408 67.408 66.656 0.752 RESID 81 (V): CB 31.556 31.556 31.540 0.016 RESID 81 (V): H 8.928 8.928 8.173 0.755 RESID 82 (T): N 115.930 115.930 118.033 -2.103 RESID 82 (T): HA 3.636 3.636 3.898 -0.262 RESID 82 (T): C 176.420 176.420 176.442 -0.022 RESID 82 (T): CA 68.570 68.570 67.540 1.030 RESID 82 (T): CB 68.202 68.202 68.884 -0.682 RESID 82 (T): H 7.969 7.969 7.509 0.460 RESID 83 (L): N 119.780 119.780 119.548 0.232 RESID 83 (L): HA 3.847 3.847 4.031 -0.184 RESID 83 (L): C 178.214 178.214 178.428 -0.214 RESID 83 (L): CA 58.237 58.237 57.947 0.290 RESID 83 (L): CB 41.791 41.791 41.115 0.676 RESID 83 (L): H 8.483 8.483 7.343 1.140 RESID 84 (S): N 114.559 114.559 116.654 -2.095 RESID 84 (S): HA 4.099 4.099 4.187 -0.088 RESID 84 (S): C 176.799 176.799 176.991 -0.192 RESID 84 (S): CA 63.609 63.609 62.145 1.464 RESID 84 (S): CB 63.110 63.110 62.916 0.194 RESID 84 (S): H 8.023 8.023 7.517 0.506 RESID 85 (I): N 123.962 123.962 121.162 2.800 RESID 85 (I): HA 3.604 3.604 3.824 -0.220 RESID 85 (I): C 177.487 177.487 178.158 -0.671 RESID 85 (I): CA 65.759 65.759 65.168 0.591 RESID 85 (I): CB 37.887 37.887 37.862 0.025 RESID 85 (I): H 8.054 8.054 8.197 -0.143 RESID 86 (V): N 118.744 118.744 120.828 -2.084 RESID 86 (V): HA 3.519 3.519 3.810 -0.291 RESID 86 (V): C 177.557 177.557 177.931 -0.374 RESID 86 (V): CA 67.535 67.535 66.466 1.069 RESID 86 (V): CB 31.466 31.466 31.668 -0.202 RESID 86 (V): H 8.158 8.158 7.313 0.845 RESID 87 (I): N 117.206 117.206 119.744 -2.538 RESID 87 (I): HA 3.604 3.604 3.777 -0.173 RESID 87 (I): C 177.283 177.283 178.620 -1.337 RESID 87 (I): CA 65.676 65.676 63.862 1.813 RESID 87 (I): CB 37.589 37.589 36.587 1.002 RESID 87 (I): H 8.459 8.459 8.609 -0.150 RESID 88 (T): N 116.158 116.158 116.890 -0.732 RESID 88 (T): HA 3.672 3.672 4.266 -0.594 RESID 88 (T): C 175.485 175.485 176.958 -1.473 RESID 88 (T): CA 68.549 68.549 67.438 1.111 RESID 88 (T): CB 68.127 68.127 68.897 -0.770 RESID 88 (T): H 7.776 7.776 8.540 -0.764 RESID 89 (V): N 117.985 117.985 121.257 -3.272 RESID 89 (V): HA 3.543 3.543 3.820 -0.277 RESID 89 (V): C 177.393 177.393 177.758 -0.365 RESID 89 (V): CA 66.590 66.590 65.431 1.159 RESID 89 (V): CB 31.778 31.778 31.722 0.056 RESID 89 (V): H 8.206 8.206 7.685 0.521 RESID 90 (F): N 116.709 116.709 119.911 -3.202 RESID 90 (F): HA 4.378 4.378 4.202 0.176 RESID 90 (F): C 177.305 177.305 177.491 -0.186 RESID 90 (F): CA 61.119 61.119 61.535 -0.416 RESID 90 (F): CB 39.385 39.385 38.550 0.835 RESID 90 (F): H 7.956 7.956 7.779 0.177 RESID 91 (V): N 116.565 116.565 119.447 -2.882 RESID 91 (V): HA 3.835 3.835 3.655 0.180 RESID 91 (V): C 176.927 176.927 177.081 -0.154 RESID 91 (V): CA 65.347 65.347 65.731 -0.384 RESID 91 (V): CB 31.867 31.867 31.948 -0.081 RESID 91 (V): H 8.239 8.239 7.603 0.636 RESID 92 (L): N 117.443 117.443 117.571 -0.128 RESID 92 (L): HA 4.194 4.194 4.241 -0.047 RESID 92 (L): C 177.180 177.180 177.693 -0.513 RESID 92 (L): CA 56.184 56.184 56.260 -0.076 RESID 92 (L): CB 41.944 41.944 42.325 -0.381 RESID 92 (L): H 7.967 7.967 7.677 0.290 RESID 93 (N): N 116.705 116.705 118.306 -1.601 RESID 93 (N): HA 4.647 4.647 4.461 0.186 RESID 93 (N): C 175.129 175.129 175.998 -0.869 RESID 93 (N): CA 53.854 53.854 55.072 -1.218 RESID 93 (N): CB 39.395 39.395 38.642 0.754 RESID 93 (N): H 7.683 7.683 7.667 0.016 RESID 94 (V): N 118.224 118.224 120.855 -2.631 RESID 94 (V): HA 3.961 3.961 3.728 0.233 RESID 94 (V): C 175.600 175.600 174.671 0.929 RESID 94 (V): CA 62.825 62.825 63.358 -0.532 RESID 94 (V): CB 32.214 32.214 31.991 0.223 RESID 94 (V): H 7.627 7.627 7.686 -0.059 RESID 95 (H): N 120.999 120.999 124.024 -3.025 RESID 95 (H): HA 4.593 4.593 4.659 -0.066 RESID 95 (H): C 174.146 174.146 174.731 -0.585 RESID 95 (H): CA 55.666 55.666 56.203 -0.536 RESID 95 (H): CB 29.736 29.736 31.179 -1.443 RESID 95 (H): H 8.263 8.263 8.492 -0.229 RESID 96 (H): N 122.740 122.740 116.436 6.304 RESID 96 (H): HA 4.633 4.633 4.766 -0.133 RESID 96 (H): CA 55.895 55.895 56.108 -0.212 RESID 96 (H): CB 29.750 29.750 30.470 -0.720 RESID 96 (H): H 8.298 8.298 7.880 0.418 RESID 97 (R): N 118.503 118.503 121.648 -3.145 RESID 97 (R): HA 4.312 4.312 4.643 -0.331 RESID 97 (R): C 175.776 175.776 175.049 0.727 RESID 97 (R): CA 56.225 56.225 55.936 0.289 RESID 97 (R): CB 30.912 30.912 30.727 0.185 RESID 97 (R): H 8.250 8.250 8.170 0.080 RESID 98 (S): N 118.482 118.482 117.245 1.237 RESID 98 (S): HA 4.722 4.722 4.897 -0.175 RESID 98 (S): CA 56.547 56.547 55.229 1.318 RESID 98 (S): CB 63.624 63.624 63.749 -0.125 RESID 98 (S): H 8.254 8.254 7.729 0.525 RESID 99 (P): HA 4.403 4.403 4.485 -0.082 RESID 99 (P): C 176.899 176.899 177.023 -0.124 RESID 99 (P): CA 63.701 63.701 64.421 -0.720 RESID 99 (P): CB 31.949 31.949 32.654 -0.705 RESID 100 (E): N 120.187 120.187 115.324 4.863 RESID 100 (E): HA 4.288 4.288 4.386 -0.098 RESID 100 (E): C 176.593 176.593 175.336 1.257 RESID 100 (E): CA 56.722 56.722 56.897 -0.175 RESID 100 (E): CB 29.999 29.999 30.031 -0.032 RESID 100 (E): H 8.401 8.401 8.240 0.161 RESID 101 (T): N 113.968 113.968 112.117 1.851 RESID 101 (T): HA 4.286 4.286 4.730 -0.444 RESID 101 (T): C 174.525 174.525 173.884 0.641 RESID 101 (T): CA 61.956 61.956 61.866 0.090 RESID 101 (T): CB 69.697 69.697 69.556 0.141 RESID 101 (T): H 7.945 7.945 8.122 -0.177 RESID 102 (H): N 120.322 120.322 124.006 -3.684 RESID 102 (H): HA 4.741 4.741 4.732 0.009 RESID 102 (H): C 174.783 174.783 174.169 0.614 RESID 102 (H): CA 55.701 55.701 56.391 -0.690 RESID 102 (H): CB 29.093 29.093 31.640 -2.547 RESID 102 (H): H 8.455 8.455 8.923 -0.468 RESID 103 (T): N 114.282 114.282 115.688 -1.406 RESID 103 (T): HA 4.352 4.352 4.728 -0.376 RESID 103 (T): C 175.104 175.104 174.747 0.357 RESID 103 (T): CA 62.057 62.057 61.433 0.624 RESID 103 (T): CB 69.966 69.966 71.096 -1.130 RESID 103 (T): H 8.069 8.069 7.841 0.228 RESID 104 (G): N 111.159 111.159 112.011 -0.852 RESID 104 (G): C 174.776 174.776 174.371 0.405 RESID 104 (G): CA 45.588 45.588 45.176 0.412 RESID 104 (G): H 8.393 8.393 8.709 -0.316 RESID 105 (G): N 108.657 108.657 108.763 -0.106 RESID 105 (G): C 174.957 174.957 173.797 1.160 RESID 105 (G): CA 45.612 45.612 45.118 0.494 RESID 105 (G): H 8.275 8.275 8.090 0.185 RESID 106 (G): N 108.870 108.870 106.487 2.383 RESID 106 (G): C 174.877 174.877 173.522 1.355 RESID 106 (G): CA 45.665 45.665 45.223 0.442 RESID 106 (G): H 8.357 8.357 8.115 0.242 RESID 107 (G): N 108.476 108.476 107.429 1.047 RESID 107 (G): C 174.877 174.877 174.818 0.059 RESID 107 (G): CA 45.696 45.696 45.533 0.163 RESID 107 (G): H 8.330 8.330 8.284 0.046 RESID 108 (G): N 108.486 108.486 109.456 -0.970 RESID 108 (G): C 175.345 175.345 175.172 0.173 RESID 108 (G): CA 45.763 45.763 45.312 0.451 RESID 108 (G): H 8.328 8.328 8.250 0.078 RESID 109 (I): N 120.433 120.433 119.140 1.293 RESID 109 (I): HA 3.968 3.968 3.911 0.057 RESID 109 (I): C 176.127 176.127 177.000 -0.873 RESID 109 (I): CA 62.735 62.735 63.091 -0.356 RESID 109 (I): CB 38.125 38.125 38.114 0.011 RESID 109 (I): H 8.192 8.192 8.062 0.130 RESID 110 (D): N 121.148 121.148 120.765 0.383 RESID 110 (D): HA 4.306 4.306 4.643 -0.337 RESID 110 (D): C 177.651 177.651 178.085 -0.434 RESID 110 (D): CA 56.776 56.776 57.910 -1.134 RESID 110 (D): CB 41.097 41.097 40.123 0.974 RESID 110 (D): H 8.427 8.427 8.488 -0.061 RESID 111 (R): N 119.228 119.228 119.876 -0.648 RESID 111 (R): HA 3.996 3.996 4.297 -0.301 RESID 111 (R): C 177.786 177.786 178.886 -1.100 RESID 111 (R): CA 58.942 58.942 59.069 -0.127 RESID 111 (R): CB 30.196 30.196 29.933 0.263 RESID 111 (R): H 7.850 7.850 8.527 -0.677 RESID 112 (I): N 118.000 118.000 119.553 -1.553 RESID 112 (I): HA 3.813 3.813 4.132 -0.319 RESID 112 (I): C 177.496 177.496 177.908 -0.412 RESID 112 (I): CA 64.812 64.812 62.227 2.585 RESID 112 (I): CB 37.727 37.727 36.919 0.808 RESID 112 (I): H 7.764 7.764 7.802 -0.038 RESID 113 (F): N 118.367 118.367 122.081 -3.714 RESID 113 (F): HA 4.255 4.255 4.296 -0.041 RESID 113 (F): C 177.218 177.218 177.409 -0.191 RESID 113 (F): CA 61.433 61.433 62.333 -0.900 RESID 113 (F): CB 38.807 38.807 39.197 -0.390 RESID 113 (F): H 7.963 7.963 7.871 0.092 RESID 114 (L): N 118.921 118.921 117.304 1.617 RESID 114 (L): HA 3.997 3.997 3.967 0.030 RESID 114 (L): C 178.297 178.297 178.472 -0.175 RESID 114 (L): CA 58.611 58.611 58.196 0.416 RESID 114 (L): CB 41.952 41.952 41.340 0.612 RESID 114 (L): H 7.939 7.939 8.095 -0.156 RESID 115 (W): N 117.464 117.464 119.491 -2.027 RESID 115 (W): HA 4.374 4.374 4.395 -0.021 RESID 115 (W): C 178.572 178.572 178.271 0.301 RESID 115 (W): CA 60.922 60.922 59.808 1.114 RESID 115 (W): CB 28.507 28.507 29.785 -1.278 RESID 115 (W): H 7.969 7.969 7.648 0.321 RESID 116 (M): N 117.069 117.069 118.928 -1.859 RESID 116 (M): HA 4.065 4.065 4.232 -0.167 RESID 116 (M): C 177.425 177.425 178.198 -0.773 RESID 116 (M): CA 59.289 59.289 59.105 0.184 RESID 116 (M): CB 31.692 31.692 32.538 -0.846 RESID 116 (M): H 8.465 8.465 7.739 0.726 RESID 117 (F): N 118.755 118.755 117.737 1.018 RESID 117 (F): HA 4.099 4.099 4.083 0.016 RESID 117 (F): C 177.965 177.965 178.317 -0.352 RESID 117 (F): CA 61.708 61.708 62.235 -0.527 RESID 117 (F): CB 39.185 39.185 38.255 0.930 RESID 117 (F): H 8.418 8.418 7.859 0.559 RESID 118 (I): N 119.133 119.133 115.319 3.814 RESID 118 (I): HA 3.344 3.344 3.866 -0.522 RESID 118 (I): C 177.244 177.244 177.332 -0.088 RESID 118 (I): CA 65.825 65.825 63.934 1.891 RESID 118 (I): CB 37.548 37.548 37.835 -0.287 RESID 118 (I): H 8.266 8.266 7.674 0.592 RESID 119 (I): N 118.846 118.846 121.475 -2.629 RESID 119 (I): HA 3.572 3.572 3.894 -0.322 RESID 119 (I): C 177.523 177.523 177.643 -0.120 RESID 119 (I): CA 65.889 65.889 65.155 0.734 RESID 119 (I): CB 37.564 37.564 38.262 -0.698 RESID 119 (I): H 8.308 8.308 7.303 1.005 RESID 120 (V): N 119.228 119.228 116.944 2.284 RESID 120 (V): HA 3.508 3.508 3.770 -0.262 RESID 120 (V): C 177.651 177.651 177.478 0.173 RESID 120 (V): CA 67.601 67.601 65.736 1.865 RESID 120 (V): CB 31.406 31.406 31.316 0.090 RESID 120 (V): H 8.399 8.399 7.954 0.445 RESID 121 (C): N 117.151 117.151 119.891 -2.740 RESID 121 (C): HA 3.903 3.903 4.106 -0.203 RESID 121 (C): C 177.719 177.719 177.164 0.555 RESID 121 (C): CA 64.298 64.298 64.509 -0.211 RESID 121 (C): CB 26.677 26.677 26.946 -0.269 RESID 121 (C): H 8.008 8.008 7.458 0.550 RESID 122 (L): N 121.402 121.402 119.718 1.684 RESID 122 (L): HA 3.983 3.983 4.118 -0.135 RESID 122 (L): C 178.282 178.282 179.155 -0.873 RESID 122 (L): CA 58.545 58.545 58.205 0.340 RESID 122 (L): CB 41.966 41.966 41.178 0.788 RESID 122 (L): H 8.417 8.417 7.694 0.723 RESID 123 (L): N 118.543 118.543 120.497 -1.954 RESID 123 (L): HA 3.920 3.920 4.052 -0.132 RESID 123 (L): C 179.028 179.028 178.801 0.227 RESID 123 (L): CA 58.117 58.117 58.424 -0.307 RESID 123 (L): CB 42.056 42.056 41.020 1.036 RESID 123 (L): H 8.590 8.590 7.665 0.925 RESID 124 (G): N 104.896 104.896 105.488 -0.592 RESID 124 (G): C 173.932 173.932 176.253 -2.321 RESID 124 (G): CA 47.227 47.227 47.624 -0.397 RESID 124 (G): H 8.601 8.601 8.618 -0.017 RESID 125 (T): N 115.403 115.403 119.416 -4.013 RESID 125 (T): HA 3.686 3.686 3.944 -0.258 RESID 125 (T): C 176.407 176.407 176.635 -0.228 RESID 125 (T): CA 67.565 67.565 66.405 1.160 RESID 125 (T): CB 68.143 68.143 68.410 -0.268 RESID 125 (T): H 7.734 7.734 7.502 0.232 RESID 126 (V): N 119.056 119.056 121.246 -2.190 RESID 126 (V): HA 3.539 3.539 3.636 -0.097 RESID 126 (V): C 177.628 177.628 178.079 -0.451 RESID 126 (V): CA 66.601 66.601 66.942 -0.341 RESID 126 (V): CB 31.494 31.494 31.560 -0.066 RESID 126 (V): H 8.015 8.015 8.284 -0.269 RESID 127 (G): N 104.644 104.644 107.719 -3.075 RESID 127 (G): C 173.933 173.933 175.422 -1.489 RESID 127 (G): CA 47.281 47.281 46.848 0.433 RESID 127 (G): H 8.248 8.248 8.498 -0.250 RESID 128 (L): N 117.354 117.354 121.422 -4.068 RESID 128 (L): HA 4.012 4.012 4.090 -0.078 RESID 128 (L): C 177.443 177.443 178.099 -0.656 RESID 128 (L): CA 56.626 56.626 56.840 -0.214 RESID 128 (L): CB 42.260 42.260 41.988 0.272 RESID 128 (L): H 7.568 7.568 7.714 -0.146 RESID 129 (F): N 113.971 113.971 116.849 -2.878 RESID 129 (F): HA 4.458 4.458 4.272 0.186 RESID 129 (F): C 176.216 176.216 176.385 -0.169 RESID 129 (F): CA 58.385 58.385 60.793 -2.408 RESID 129 (F): CB 39.719 39.719 40.011 -0.292 RESID 129 (F): H 7.639 7.639 7.750 -0.111 RESID 130 (L): N 117.752 117.752 119.799 -2.047 RESID 130 (L): HA 4.433 4.433 4.162 0.271 RESID 130 (L): CA 54.156 54.156 54.299 -0.143 RESID 130 (L): H 8.099 8.099 7.818 0.281 RESID 131 (P): HA 4.450 4.450 4.850 -0.400 RESID 131 (P): CA 63.899 63.899 61.635 2.264 RESID 132 (P): HA 4.262 4.262 4.395 -0.133 RESID 132 (P): C 177.616 177.616 179.098 -1.482 RESID 132 (P): CA 64.980 64.980 65.282 -0.302 RESID 132 (P): CB 31.625 31.625 32.035 -0.410 RESID 133 (W): N 115.508 115.508 121.367 -5.859 RESID 133 (W): HA 4.592 4.592 4.477 0.115 RESID 133 (W): C 176.842 176.842 175.936 0.906 RESID 133 (W): CA 57.283 57.283 59.462 -2.179 RESID 133 (W): CB 28.596 28.596 29.017 -0.421 RESID 133 (W): H 7.311 7.311 8.094 -0.783 RESID 134 (L): N 119.570 119.570 116.336 3.234 RESID 134 (L): HA 4.177 4.177 4.552 -0.375 RESID 134 (L): C 175.768 175.768 177.197 -1.429 RESID 134 (L): CA 55.621 55.621 54.347 1.274 RESID 134 (L): CB 42.648 42.648 40.906 1.742 RESID 134 (L): H 7.453 7.453 7.888 -0.435 RESID 135 (A): N 119.004 119.004 123.113 -4.109 RESID 135 (A): HA 4.223 4.223 4.248 -0.025 RESID 135 (A): C 177.170 177.170 178.244 -1.074 RESID 135 (A): CA 52.456 52.456 54.376 -1.920 RESID 135 (A): CB 19.736 19.736 19.219 0.517 RESID 135 (A): H 7.541 7.541 7.568 -0.027 RESID 136 (G): N 105.879 105.879 107.448 -1.569 RESID 136 (G): C 173.042 173.042 174.715 -1.673 RESID 136 (G): CA 45.693 45.693 45.338 0.355 RESID 136 (G): H 7.846 7.846 8.710 -0.864 N HA C CA CB H RESID 6 (L): -0.902 -0.254 ----- 2.342 -0.379 -0.052 RESID 7 (P): ----- -0.189 0.427 2.629 -0.885 ----- RESID 8 (L): 0.741 -0.060 -0.450 0.394 0.412 -0.423 RESID 9 (F): -0.086 0.048 0.843 0.089 0.377 0.041 RESID 10 (Y): -1.152 0.308 0.484 0.688 0.570 -0.359 RESID 11 (T): -0.873 -0.070 -0.612 0.519 -0.274 0.150 RESID 12 (I): -0.374 -0.185 -1.729 1.947 1.302 0.299 RESID 13 (N): -4.353 -0.096 -1.786 0.068 0.932 0.266 RESID 14 (L): -3.830 0.229 -0.364 0.024 -0.353 0.011 RESID 15 (I): -2.311 -0.177 ----- 3.290 -0.644 0.681 RESID 17 (P): ----- -0.227 -0.846 1.284 0.019 ----- RESID 18 (C): -3.996 -0.035 0.824 1.426 0.130 -0.024 RESID 19 (L): 3.611 -0.108 -0.278 1.036 0.531 1.239 RESID 20 (L): -0.852 0.126 -0.899 0.688 0.338 0.920 RESID 21 (I): 3.144 -0.105 -0.278 0.756 0.709 -0.076 RESID 22 (S): -1.851 -0.115 0.131 2.306 -0.311 0.762 RESID 23 (C): -1.492 -0.035 0.680 0.738 -0.606 -0.518 RESID 24 (L): -3.089 0.108 -0.294 -0.611 -0.010 0.413 RESID 25 (T): 0.441 -0.275 -0.855 1.006 ----- 0.403 RESID 26 (V): -1.987 -0.220 -0.054 1.704 0.961 0.381 RESID 27 (L): -3.600 -0.006 -0.812 0.156 0.983 -0.092 RESID 28 (V): -3.273 -0.254 0.000 0.138 -0.016 0.236 RESID 29 (F): -0.633 -0.104 0.436 0.575 0.560 0.074 RESID 30 (Y): -3.005 -0.021 -0.548 -0.538 -0.863 0.301 RESID 31 (L): -0.857 -0.410 ----- 2.673 -1.134 -0.110 RESID 34 (E): ----- ----- 0.402 2.116 ----- ----- RESID 35 (C): -1.432 -0.235 -0.915 1.226 -0.287 -0.615 RESID 36 (G): -0.823 ----- -0.920 0.210 ----- -0.140 RESID 37 (E): 0.736 0.052 -1.028 -0.956 0.259 -0.310 RESID 38 (K): 3.846 0.253 -0.448 -1.600 -0.468 0.142 RESID 39 (I): -2.769 -0.210 -0.651 0.882 ----- -0.065 RESID 40 (T): 0.289 -0.054 -0.654 0.106 ----- 0.648 RESID 41 (L): 0.654 -0.135 0.360 -0.192 -0.171 0.261 RESID 42 (C): 0.813 -0.086 -0.220 0.735 -0.626 0.550 RESID 43 (I): -2.180 -0.130 -0.095 0.133 0.211 0.693 RESID 44 (S): -1.372 -0.163 0.317 1.848 ----- 0.605 RESID 45 (V): 3.573 -0.324 -0.656 2.389 1.121 0.537 RESID 46 (L): -1.210 -0.068 1.653 0.715 0.462 0.734 RESID 47 (L): 1.179 0.052 -0.860 0.403 0.206 0.544 RESID 48 (S): 0.289 -0.138 -1.661 1.281 -0.113 -0.562 RESID 49 (L): -0.696 -0.351 -0.390 1.089 -0.163 0.237 RESID 50 (T): -0.088 -0.400 -0.498 1.846 ----- 0.281 RESID 51 (V): -1.122 -0.166 -0.185 1.264 0.607 -0.390 RESID 52 (F): -1.370 -0.216 0.407 1.700 0.107 0.676 RESID 53 (L): -4.281 0.451 1.376 0.399 0.484 1.131 RESID 54 (L): 0.983 0.141 -0.240 0.383 0.052 0.079 RESID 55 (L): 0.968 0.074 0.068 0.369 0.995 0.699 RESID 56 (I): -0.201 -0.251 -0.922 0.753 0.646 0.608 RESID 57 (T): -1.424 -0.107 -0.633 -0.197 0.241 -0.065 RESID 58 (E): -3.588 0.001 -1.172 -0.851 -0.577 -0.360 RESID 59 (I): 0.764 0.026 -0.727 0.178 -0.153 0.372 RESID 60 (I): 1.806 0.411 ----- -1.843 2.338 -0.017 RESID 61 (P): ----- 0.075 -0.327 0.015 -0.368 ----- RESID 62 (S): 0.095 -0.059 1.141 0.793 2.313 0.106 RESID 63 (T): -3.993 -0.247 -0.077 -0.121 0.379 -0.139 RESID 64 (S): -0.422 -0.129 -0.179 0.355 -0.158 -0.368 RESID 65 (S): 3.322 0.322 0.238 -0.818 1.156 -0.497 RESID 66 (V): 4.771 -0.076 0.129 -0.390 -0.091 -0.192 RESID 67 (S): 2.802 0.027 ----- 0.599 -0.743 0.443 RESID 68 (P): ----- -0.222 0.419 1.070 -0.357 ----- RESID 69 (S): 0.637 -0.184 -0.016 1.479 -0.402 -0.031 RESID 70 (I): -6.066 0.040 0.458 2.038 -0.594 -0.719 RESID 71 (G): -0.183 ----- -1.147 0.269 ----- -0.027 RESID 72 (E): 0.113 -0.399 -0.171 2.162 0.259 0.113 RESID 73 (Y): -5.274 -0.122 2.493 1.008 0.234 0.192 RESID 74 (L): 2.279 0.425 -0.902 0.898 0.105 -0.101 RESID 75 (L): 0.147 0.054 0.157 0.607 0.015 0.822 RESID 76 (F): -2.014 -0.002 -0.596 -0.475 0.240 0.228 RESID 77 (T): 0.910 -0.231 -0.518 1.568 ----- -0.308 RESID 78 (M): -1.373 0.006 1.306 -0.845 -1.003 0.930 RESID 79 (I): 3.145 -0.230 -1.711 2.613 1.355 -0.049 RESID 80 (F): -1.611 -0.039 1.191 -0.281 -0.589 0.485 RESID 81 (V): 4.536 -0.218 0.757 0.752 0.016 0.755 RESID 82 (T): -2.103 -0.262 -0.022 1.030 -0.682 0.460 RESID 83 (L): 0.232 -0.184 -0.214 0.290 0.676 1.140 RESID 84 (S): -2.095 -0.088 -0.192 1.464 0.194 0.506 RESID 85 (I): 2.800 -0.220 -0.671 0.591 0.025 -0.143 RESID 86 (V): -2.084 -0.291 -0.374 1.069 -0.202 0.845 RESID 87 (I): -2.538 -0.173 -1.337 1.813 1.002 -0.150 RESID 88 (T): -0.732 -0.594 -1.473 1.111 -0.770 -0.764 RESID 89 (V): -3.272 -0.277 -0.365 1.159 0.056 0.521 RESID 90 (F): -3.202 0.176 -0.186 -0.416 0.835 0.177 RESID 91 (V): -2.882 0.180 -0.154 -0.384 -0.081 0.636 RESID 92 (L): -0.128 -0.047 -0.513 -0.076 -0.381 0.290 RESID 93 (N): -1.601 0.186 -0.869 -1.218 0.754 0.016 RESID 94 (V): -2.631 0.233 0.929 -0.532 0.223 -0.059 RESID 95 (H): -3.025 -0.066 -0.585 -0.536 -1.443 -0.229 RESID 96 (H): 6.304 -0.133 ----- -0.212 -0.720 0.418 RESID 97 (R): -3.145 -0.331 0.727 0.289 0.185 0.080 RESID 98 (S): 1.237 -0.175 ----- 1.318 -0.125 0.525 RESID 99 (P): ----- -0.082 -0.124 -0.720 -0.705 ----- RESID 100 (E): 4.863 -0.098 1.257 -0.175 -0.032 0.161 RESID 101 (T): 1.851 -0.444 0.641 0.090 0.141 -0.177 RESID 102 (H): -3.684 0.009 0.614 -0.690 -2.547 -0.468 RESID 103 (T): -1.406 -0.376 0.357 0.624 -1.130 0.228 RESID 104 (G): -0.852 ----- 0.405 0.412 ----- -0.316 RESID 105 (G): -0.106 ----- 1.160 0.494 ----- 0.185 RESID 106 (G): 2.383 ----- 1.355 0.442 ----- 0.242 RESID 107 (G): 1.047 ----- 0.059 0.163 ----- 0.046 RESID 108 (G): -0.970 ----- 0.173 0.451 ----- 0.078 RESID 109 (I): 1.293 0.057 -0.873 -0.356 0.011 0.130 RESID 110 (D): 0.383 -0.337 -0.434 -1.134 0.974 -0.061 RESID 111 (R): -0.648 -0.301 -1.100 -0.127 0.263 -0.677 RESID 112 (I): -1.553 -0.319 -0.412 2.585 0.808 -0.038 RESID 113 (F): -3.714 -0.041 -0.191 -0.900 -0.390 0.092 RESID 114 (L): 1.617 0.030 -0.175 0.416 0.612 -0.156 RESID 115 (W): -2.027 -0.021 0.301 1.114 -1.278 0.321 RESID 116 (M): -1.859 -0.167 -0.773 0.184 -0.846 0.726 RESID 117 (F): 1.018 0.016 -0.352 -0.527 0.930 0.559 RESID 118 (I): 3.814 -0.522 -0.088 1.891 -0.287 0.592 RESID 119 (I): -2.629 -0.322 -0.120 0.734 -0.698 1.005 RESID 120 (V): 2.284 -0.262 0.173 1.865 0.090 0.445 RESID 121 (C): -2.740 -0.203 0.555 -0.211 -0.269 0.550 RESID 122 (L): 1.684 -0.135 -0.873 0.340 0.788 0.723 RESID 123 (L): -1.954 -0.132 0.227 -0.307 1.036 0.925 RESID 124 (G): -0.592 ----- -2.321 -0.397 ----- -0.017 RESID 125 (T): -4.013 -0.258 -0.228 1.160 -0.268 0.232 RESID 126 (V): -2.190 -0.097 -0.451 -0.341 -0.066 -0.269 RESID 127 (G): -3.075 ----- -1.489 0.433 ----- -0.250 RESID 128 (L): -4.068 -0.078 -0.656 -0.214 0.272 -0.146 RESID 129 (F): -2.878 0.186 -0.169 -2.408 -0.292 -0.111 RESID 130 (L): -2.047 0.271 ----- -0.143 ----- 0.281 RESID 131 (P): ----- -0.400 ----- 2.264 ----- ----- RESID 132 (P): ----- -0.133 -1.482 -0.302 -0.410 ----- RESID 133 (W): -5.859 0.115 0.906 -2.179 -0.421 -0.783 RESID 134 (L): 3.234 -0.375 -1.429 1.274 1.742 -0.435 RESID 135 (A): -4.109 -0.025 -1.074 -1.920 0.517 -0.027 RESID 136 (G): -1.569 ----- -1.673 0.355 ----- -0.864 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 121 Average Difference: 0.669 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 130 Average Difference: 0.088 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 120 Average Difference: 0.197 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 129 Average Difference: -0.497 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 110 Average Difference: -0.076 +/- 0.737 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 121 Average Difference: -0.157 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.330 -0.703 RESID 5 (E): HA 4.208 4.208 4.379 -0.171 RESID 5 (E): C 176.581 176.581 175.064 1.517 RESID 5 (E): CA 57.045 57.045 56.305 0.740 RESID 5 (E): CB 30.038 30.038 29.910 0.129 RESID 5 (E): H 8.003 8.003 8.229 -0.226 RESID 6 (L): N 121.267 121.267 122.142 -0.875 RESID 6 (L): HA 4.425 4.425 4.609 -0.184 RESID 6 (L): CA 55.635 55.635 53.385 2.250 RESID 6 (L): CB 41.296 41.296 41.755 -0.459 RESID 6 (L): H 8.104 8.104 7.849 0.255 RESID 7 (P): HA 4.399 4.399 4.547 -0.148 RESID 7 (P): C 178.408 178.408 177.978 0.430 RESID 7 (P): CA 64.712 64.712 62.061 2.651 RESID 7 (P): CB 31.917 31.917 32.773 -0.856 RESID 8 (L): N 121.835 121.835 120.739 1.096 RESID 8 (L): HA 4.089 4.089 4.097 -0.008 RESID 8 (L): C 177.902 177.902 178.465 -0.563 RESID 8 (L): CA 58.105 58.105 57.623 0.482 RESID 8 (L): CB 41.607 41.607 41.184 0.423 RESID 8 (L): H 8.162 8.162 8.536 -0.374 RESID 9 (F): N 118.342 118.342 118.735 -0.393 RESID 9 (F): HA 4.189 4.189 4.128 0.061 RESID 9 (F): C 177.596 177.596 177.551 0.045 RESID 9 (F): CA 61.114 61.114 61.682 -0.568 RESID 9 (F): CB 38.727 38.727 38.545 0.182 RESID 9 (F): H 8.318 8.318 8.261 0.057 RESID 10 (Y): N 117.584 117.584 118.550 -0.966 RESID 10 (Y): HA 4.154 4.154 4.443 -0.289 RESID 10 (Y): C 177.630 177.630 177.359 0.271 RESID 10 (Y): CA 61.036 61.036 60.895 0.141 RESID 10 (Y): CB 38.660 38.660 38.203 0.457 RESID 10 (Y): H 8.105 8.105 8.557 -0.452 RESID 11 (T): N 115.563 115.563 116.560 -0.997 RESID 11 (T): HA 3.871 3.871 3.960 -0.089 RESID 11 (T): C 175.955 175.955 176.648 -0.693 RESID 11 (T): CA 67.290 67.290 66.800 0.490 RESID 11 (T): CB 68.201 68.201 68.431 -0.230 RESID 11 (T): H 7.915 7.915 7.828 0.087 RESID 12 (I): N 119.727 119.727 120.696 -0.969 RESID 12 (I): HA 3.699 3.699 3.831 -0.132 RESID 12 (I): C 175.773 175.773 177.456 -1.683 RESID 12 (I): CA 64.699 64.699 63.500 1.199 RESID 12 (I): CB 38.096 38.096 36.587 1.509 RESID 12 (I): H 8.186 8.186 7.941 0.245 RESID 13 (N): N 114.190 114.190 118.448 -4.258 RESID 13 (N): HA 4.422 4.422 4.515 -0.093 RESID 13 (N): C 174.786 174.786 176.741 -1.955 RESID 13 (N): CA 55.555 55.555 55.481 0.074 RESID 13 (N): CB 39.358 39.358 38.963 0.395 RESID 13 (N): H 7.601 7.601 7.434 0.167 RESID 14 (L): N 115.031 115.031 119.404 -4.373 RESID 14 (L): HA 4.196 4.196 4.043 0.153 RESID 14 (L): C 177.540 177.540 178.128 -0.588 RESID 14 (L): CA 56.407 56.407 56.047 0.360 RESID 14 (L): CB 41.842 41.842 42.192 -0.350 RESID 14 (L): H 7.390 7.390 7.475 -0.085 RESID 15 (I): N 118.223 118.223 120.209 -1.986 RESID 15 (I): HA 3.613 3.613 3.615 -0.002 RESID 15 (I): CA 65.720 65.720 62.535 3.185 RESID 15 (I): CB 37.612 37.612 38.105 -0.492 RESID 15 (I): H 8.123 8.123 7.739 0.384 RESID 17 (P): HA 4.069 4.069 4.303 -0.234 RESID 17 (P): C 177.721 177.721 178.858 -1.137 RESID 17 (P): CA 66.761 66.761 65.538 1.223 RESID 17 (P): CB 30.742 30.742 30.757 -0.015 RESID 18 (C): N 113.538 113.538 117.014 -3.476 RESID 18 (C): HA 4.008 4.008 4.057 -0.049 RESID 18 (C): C 177.683 177.683 176.917 0.766 RESID 18 (C): CA 64.500 64.500 63.572 0.928 RESID 18 (C): CB 26.873 26.873 27.405 -0.532 RESID 18 (C): H 7.410 7.410 7.360 0.050 RESID 19 (L): N 122.545 122.545 119.666 2.879 RESID 19 (L): HA 3.999 3.999 4.121 -0.122 RESID 19 (L): C 178.608 178.608 178.570 0.038 RESID 19 (L): CA 58.421 58.421 57.403 1.018 RESID 19 (L): CB 41.844 41.844 41.435 0.409 RESID 19 (L): H 8.635 8.635 7.444 1.191 RESID 20 (L): N 119.404 119.404 120.938 -1.534 RESID 20 (L): HA 4.006 4.006 3.951 0.055 RESID 20 (L): C 178.540 178.540 179.237 -0.697 RESID 20 (L): CA 58.799 58.799 58.733 0.066 RESID 20 (L): CB 41.999 41.999 41.952 0.047 RESID 20 (L): H 8.392 8.392 7.538 0.854 RESID 21 (I): N 117.335 117.335 114.430 2.905 RESID 21 (I): HA 3.651 3.651 3.865 -0.214 RESID 21 (I): C 177.249 177.249 177.734 -0.485 RESID 21 (I): CA 65.261 65.261 64.905 0.356 RESID 21 (I): CB 37.960 37.960 37.287 0.673 RESID 21 (I): H 8.403 8.403 8.407 -0.004 RESID 22 (S): N 116.385 116.385 117.903 -1.518 RESID 22 (S): HA 4.056 4.056 4.272 -0.216 RESID 22 (S): C 176.813 176.813 176.815 -0.002 RESID 22 (S): CA 63.866 63.866 62.405 1.461 RESID 22 (S): CB 62.898 62.898 62.872 0.026 RESID 22 (S): H 8.271 8.271 7.586 0.685 RESID 23 (C): N 119.001 119.001 119.843 -0.842 RESID 23 (C): HA 3.990 3.990 4.131 -0.141 RESID 23 (C): C 177.594 177.594 176.807 0.787 RESID 23 (C): CA 64.429 64.429 63.891 0.538 RESID 23 (C): CB 26.940 26.940 27.296 -0.356 RESID 23 (C): H 8.161 8.161 8.679 -0.518 RESID 24 (L): N 117.814 117.814 122.053 -4.239 RESID 24 (L): HA 3.977 3.977 3.959 0.018 RESID 24 (L): C 177.944 177.944 178.363 -0.419 RESID 24 (L): CA 58.287 58.287 58.472 -0.185 RESID 24 (L): CB 41.903 41.903 41.509 0.394 RESID 24 (L): H 8.106 8.106 7.739 0.367 RESID 25 (T): N 115.670 115.670 114.761 0.909 RESID 25 (T): HA 3.687 3.687 3.986 -0.298 RESID 25 (T): C 175.845 175.845 177.219 -1.374 RESID 25 (T): CA 68.306 68.306 66.677 1.629 RESID 25 (T): H 7.924 7.924 7.616 0.308 RESID 26 (V): N 118.809 118.809 120.956 -2.147 RESID 26 (V): HA 3.515 3.515 3.652 -0.137 RESID 26 (V): C 177.530 177.530 177.973 -0.443 RESID 26 (V): CA 67.281 67.281 65.700 1.581 RESID 26 (V): CB 31.724 31.724 30.767 0.957 RESID 26 (V): H 7.764 7.764 7.352 0.412 RESID 27 (L): N 117.958 117.958 122.095 -4.137 RESID 27 (L): HA 4.036 4.036 4.196 -0.160 RESID 27 (L): C 178.163 178.163 179.288 -1.125 RESID 27 (L): CA 58.509 58.509 58.353 0.156 RESID 27 (L): CB 41.919 41.919 40.883 1.036 RESID 27 (L): H 7.912 7.912 7.973 -0.061 RESID 28 (V): N 114.472 114.472 118.319 -3.847 RESID 28 (V): HA 3.535 3.535 3.873 -0.338 RESID 28 (V): C 176.871 176.871 177.423 -0.552 RESID 28 (V): CA 65.977 65.977 65.023 0.954 RESID 28 (V): CB 31.934 31.934 31.046 0.888 RESID 28 (V): H 7.892 7.892 7.661 0.231 RESID 29 (F): N 115.206 115.206 117.384 -2.178 RESID 29 (F): HA 4.203 4.203 4.279 -0.076 RESID 29 (F): C 176.614 176.614 176.469 0.145 RESID 29 (F): CA 60.964 60.964 60.512 0.452 RESID 29 (F): CB 39.752 39.752 39.199 0.553 RESID 29 (F): H 7.748 7.748 7.733 0.015 RESID 30 (Y): N 115.975 115.975 118.740 -2.765 RESID 30 (Y): HA 4.322 4.322 4.308 0.014 RESID 30 (Y): C 175.553 175.553 175.836 -0.283 RESID 30 (Y): CA 59.598 59.598 59.160 0.438 RESID 30 (Y): CB 39.763 39.763 40.492 -0.729 RESID 30 (Y): H 7.985 7.985 7.628 0.357 RESID 31 (L): N 120.780 120.780 121.238 -0.458 RESID 31 (L): HA 4.427 4.427 4.602 -0.175 RESID 31 (L): CA 54.665 54.665 51.520 3.145 RESID 31 (L): CB 42.388 42.388 43.059 -0.671 RESID 31 (L): H 7.643 7.643 7.825 -0.182 RESID 34 (E): C 176.271 176.271 175.832 0.439 RESID 34 (E): CA 57.590 57.590 55.357 2.233 RESID 35 (C): N 116.430 116.430 121.207 -4.777 RESID 35 (C): HA 4.367 4.367 4.363 0.004 RESID 35 (C): C 175.198 175.198 176.063 -0.865 RESID 35 (C): CA 60.293 60.293 60.230 0.063 RESID 35 (C): CB 28.130 28.130 28.296 -0.166 RESID 35 (C): H 7.970 7.970 8.809 -0.839 RESID 36 (G): N 108.315 108.315 107.826 0.489 RESID 36 (G): C 174.610 174.610 175.783 -1.173 RESID 36 (G): CA 46.004 46.004 46.364 -0.360 RESID 36 (G): H 8.120 8.120 8.059 0.061 RESID 37 (E): N 121.347 121.347 120.932 0.415 RESID 37 (E): HA 4.047 4.047 4.013 0.034 RESID 37 (E): C 177.338 177.338 178.661 -1.323 RESID 37 (E): CA 58.507 58.507 59.105 -0.598 RESID 37 (E): CB 29.570 29.570 29.184 0.386 RESID 37 (E): H 8.423 8.423 8.163 0.260 RESID 38 (K): N 123.788 123.788 119.870 3.918 RESID 38 (K): HA 4.196 4.196 4.085 0.111 RESID 38 (K): C 177.976 177.976 178.967 -0.991 RESID 38 (K): CA 58.273 58.273 59.776 -1.503 RESID 38 (K): CB 31.649 31.649 32.167 -0.518 RESID 38 (K): H 8.211 8.211 7.461 0.750 RESID 39 (I): N 115.675 115.675 119.062 -3.387 RESID 39 (I): HA 3.608 3.608 3.717 -0.109 RESID 39 (I): C 177.204 177.204 178.151 -0.947 RESID 39 (I): CA 65.501 65.501 65.121 0.380 RESID 39 (I): H 7.933 7.933 7.648 0.285 RESID 40 (T): N 117.411 117.411 114.998 2.413 RESID 40 (T): HA 3.844 3.844 3.994 -0.150 RESID 40 (T): C 175.983 175.983 176.674 -0.691 RESID 40 (T): CA 67.360 67.360 66.848 0.512 RESID 40 (T): H 8.362 8.362 7.679 0.683 RESID 41 (L): N 123.059 123.059 122.623 0.436 RESID 41 (L): HA 4.016 4.016 4.212 -0.196 RESID 41 (L): C 178.914 178.914 178.235 0.679 RESID 41 (L): CA 58.366 58.366 57.556 0.811 RESID 41 (L): CB 42.050 42.050 42.073 -0.023 RESID 41 (L): H 8.282 8.282 7.514 0.768 RESID 42 (C): N 118.762 118.762 119.027 -0.265 RESID 42 (C): HA 3.936 3.936 4.082 -0.145 RESID 42 (C): C 176.607 176.607 177.005 -0.398 RESID 42 (C): CA 64.317 64.317 63.799 0.518 RESID 42 (C): CB 26.919 26.919 27.612 -0.693 RESID 42 (C): H 8.195 8.195 8.289 -0.094 RESID 43 (I): N 117.589 117.589 120.331 -2.742 RESID 43 (I): HA 3.607 3.607 3.660 -0.053 RESID 43 (I): C 177.323 177.323 177.728 -0.405 RESID 43 (I): CA 65.249 65.249 65.365 -0.116 RESID 43 (I): CB 38.038 38.038 37.564 0.474 RESID 43 (I): H 8.428 8.428 7.731 0.697 RESID 44 (S): N 115.950 115.950 116.393 -0.443 RESID 44 (S): HA 4.012 4.012 4.126 -0.114 RESID 44 (S): C 176.965 176.965 176.784 0.181 RESID 44 (S): CA 63.575 63.575 62.123 1.452 RESID 44 (S): H 7.984 7.984 7.504 0.480 RESID 45 (V): N 123.544 123.544 120.906 2.638 RESID 45 (V): HA 3.548 3.548 3.781 -0.233 RESID 45 (V): C 177.139 177.139 177.862 -0.723 RESID 45 (V): CA 67.233 67.233 66.318 0.915 RESID 45 (V): CB 31.642 31.642 31.550 0.092 RESID 45 (V): H 8.280 8.280 8.109 0.171 RESID 46 (L): N 119.883 119.883 120.525 -0.642 RESID 46 (L): HA 3.943 3.943 3.958 -0.015 RESID 46 (L): C 180.125 180.125 178.757 1.368 RESID 46 (L): CA 58.600 58.600 57.854 0.746 RESID 46 (L): CB 42.012 42.012 41.822 0.190 RESID 46 (L): H 8.117 8.117 7.490 0.627 RESID 47 (L): N 120.193 120.193 120.495 -0.302 RESID 47 (L): HA 4.004 4.004 3.772 0.232 RESID 47 (L): C 178.370 178.370 179.085 -0.715 RESID 47 (L): CA 58.426 58.426 58.731 -0.305 RESID 47 (L): CB 42.055 42.055 41.748 0.307 RESID 47 (L): H 8.933 8.933 8.429 0.504 RESID 48 (S): N 115.861 115.861 114.380 1.481 RESID 48 (S): HA 4.013 4.013 4.198 -0.185 RESID 48 (S): C 175.642 175.642 176.637 -0.995 RESID 48 (S): CA 63.571 63.571 62.020 1.551 RESID 48 (S): CB 62.879 62.879 63.103 -0.224 RESID 48 (S): H 7.996 7.996 7.611 0.385 RESID 49 (L): N 120.673 120.673 123.228 -2.555 RESID 49 (L): HA 4.035 4.035 4.159 -0.124 RESID 49 (L): C 178.229 178.229 178.525 -0.296 RESID 49 (L): CA 58.283 58.283 58.291 -0.008 RESID 49 (L): CB 41.946 41.946 42.098 -0.152 RESID 49 (L): H 8.352 8.352 7.606 0.746 RESID 50 (T): N 115.582 115.582 114.720 0.862 RESID 50 (T): HA 3.672 3.672 3.976 -0.304 RESID 50 (T): C 175.877 175.877 177.201 -1.324 RESID 50 (T): CA 68.628 68.628 66.646 1.982 RESID 50 (T): H 7.937 7.937 8.597 -0.660 RESID 51 (V): N 119.774 119.774 122.101 -2.327 RESID 51 (V): HA 3.498 3.498 3.826 -0.328 RESID 51 (V): C 177.162 177.162 177.686 -0.524 RESID 51 (V): CA 67.585 67.585 66.612 0.973 RESID 51 (V): CB 31.521 31.521 31.538 -0.017 RESID 51 (V): H 8.115 8.115 7.618 0.497 RESID 52 (F): N 118.808 118.808 120.900 -2.092 RESID 52 (F): HA 4.122 4.122 4.247 -0.125 RESID 52 (F): C 176.697 176.697 176.941 -0.244 RESID 52 (F): CA 61.771 61.771 60.637 1.134 RESID 52 (F): CB 39.262 39.262 38.956 0.306 RESID 52 (F): H 8.256 8.256 8.354 -0.098 RESID 53 (L): N 117.267 117.267 120.961 -3.694 RESID 53 (L): HA 3.893 3.893 3.466 0.427 RESID 53 (L): C 179.319 179.319 177.974 1.345 RESID 53 (L): CA 57.985 57.985 57.811 0.174 RESID 53 (L): CB 41.827 41.827 41.308 0.519 RESID 53 (L): H 8.443 8.443 8.116 0.327 RESID 54 (L): N 119.762 119.762 118.748 1.014 RESID 54 (L): HA 4.054 4.054 3.901 0.153 RESID 54 (L): C 178.827 178.827 178.943 -0.116 RESID 54 (L): CA 58.105 58.105 58.030 0.075 RESID 54 (L): CB 41.947 41.947 41.833 0.114 RESID 54 (L): H 8.205 8.205 7.350 0.855 RESID 55 (L): N 118.585 118.585 118.193 0.392 RESID 55 (L): HA 4.077 4.077 3.935 0.142 RESID 55 (L): C 178.909 178.909 178.597 0.312 RESID 55 (L): CA 58.108 58.108 57.572 0.536 RESID 55 (L): CB 41.979 41.979 41.901 0.078 RESID 55 (L): H 8.179 8.179 7.419 0.760 RESID 56 (I): N 116.079 116.079 115.193 0.886 RESID 56 (I): HA 3.729 3.729 4.031 -0.302 RESID 56 (I): C 176.988 176.988 177.611 -0.623 RESID 56 (I): CA 64.257 64.257 62.966 1.291 RESID 56 (I): CB 37.417 37.417 36.648 0.769 RESID 56 (I): H 8.040 8.040 7.703 0.337 RESID 57 (T): N 110.105 110.105 112.447 -2.342 RESID 57 (T): HA 4.015 4.015 4.170 -0.155 RESID 57 (T): C 175.435 175.435 176.048 -0.613 RESID 57 (T): CA 65.067 65.067 65.277 -0.210 RESID 57 (T): CB 69.179 69.179 68.732 0.447 RESID 57 (T): H 7.655 7.655 7.744 -0.089 RESID 58 (E): N 117.313 117.313 120.599 -3.286 RESID 58 (E): HA 4.333 4.333 4.334 -0.001 RESID 58 (E): C 176.940 176.940 178.130 -1.190 RESID 58 (E): CA 57.068 57.068 57.759 -0.691 RESID 58 (E): CB 29.396 29.396 29.892 -0.496 RESID 58 (E): H 7.521 7.521 7.803 -0.282 RESID 59 (I): N 114.870 114.870 114.694 0.176 RESID 59 (I): HA 4.089 4.089 4.055 0.034 RESID 59 (I): C 175.456 175.456 176.512 -1.056 RESID 59 (I): CA 62.434 62.434 62.550 -0.116 RESID 59 (I): CB 38.657 38.657 38.908 -0.251 RESID 59 (I): H 7.579 7.579 7.369 0.210 RESID 60 (I): N 119.354 119.354 117.348 2.006 RESID 60 (I): HA 4.304 4.304 3.915 0.389 RESID 60 (I): CA 59.617 59.617 61.346 -1.729 RESID 60 (I): CB 38.862 38.862 36.437 2.425 RESID 60 (I): H 7.629 7.629 7.635 -0.006 RESID 61 (P): HA 4.400 4.400 4.388 0.012 RESID 61 (P): C 177.144 177.144 176.681 0.463 RESID 61 (P): CA 63.808 63.808 63.448 0.360 RESID 61 (P): CB 31.882 31.882 32.114 -0.232 RESID 62 (S): N 114.474 114.474 113.135 1.339 RESID 62 (S): HA 4.434 4.434 4.165 0.269 RESID 62 (S): C 175.161 175.161 173.409 1.752 RESID 62 (S): CA 59.047 59.047 58.968 0.079 RESID 62 (S): CB 63.704 63.704 63.554 0.150 RESID 62 (S): H 8.186 8.186 8.012 0.174 RESID 63 (T): N 113.573 113.573 117.136 -3.563 RESID 63 (T): HA 4.319 4.319 4.979 -0.660 RESID 63 (T): C 174.834 174.834 173.534 1.300 RESID 63 (T): CA 62.377 62.377 60.749 1.628 RESID 63 (T): CB 69.422 69.422 71.191 -1.769 RESID 63 (T): H 7.963 7.963 8.231 -0.268 RESID 64 (S): N 116.598 116.598 121.128 -4.530 RESID 64 (S): HA 4.428 4.428 4.728 -0.300 RESID 64 (S): C 174.618 174.618 173.502 1.116 RESID 64 (S): CA 59.045 59.045 56.703 2.342 RESID 64 (S): CB 63.700 63.700 64.061 -0.361 RESID 64 (S): H 8.052 8.052 8.298 -0.246 RESID 65 (S): N 116.673 116.673 117.915 -1.242 RESID 65 (S): HA 4.432 4.432 4.285 0.147 RESID 65 (S): C 174.335 174.335 175.595 -1.260 RESID 65 (S): CA 58.927 58.927 61.052 -2.125 RESID 65 (S): CB 63.621 63.621 63.076 0.545 RESID 65 (S): H 8.114 8.114 8.701 -0.587 RESID 66 (V): N 119.054 119.054 116.854 2.200 RESID 66 (V): HA 4.170 4.170 4.068 0.102 RESID 66 (V): C 175.278 175.278 176.422 -1.144 RESID 66 (V): CA 62.062 62.062 63.982 -1.920 RESID 66 (V): CB 32.629 32.629 32.120 0.509 RESID 66 (V): H 7.740 7.740 7.747 -0.007 RESID 67 (S): N 118.882 118.882 115.090 3.792 RESID 67 (S): HA 4.704 4.704 4.877 -0.173 RESID 67 (S): CA 56.715 56.715 55.412 1.303 RESID 67 (S): CB 63.624 63.624 63.516 0.108 RESID 67 (S): H 8.060 8.060 7.728 0.332 RESID 68 (P): HA 4.400 4.400 4.686 -0.286 RESID 68 (P): C 176.925 176.925 176.329 0.596 RESID 68 (P): CA 63.748 63.748 62.532 1.216 RESID 68 (P): CB 32.005 32.005 31.435 0.570 RESID 69 (S): N 114.930 114.930 118.676 -3.746 RESID 69 (S): HA 4.422 4.422 4.688 -0.266 RESID 69 (S): C 175.617 175.617 175.924 -0.307 RESID 69 (S): CA 58.697 58.697 55.413 3.284 RESID 69 (S): CB 63.804 63.804 65.883 -2.079 RESID 69 (S): H 8.205 8.205 7.776 0.429 RESID 70 (I): N 120.840 120.840 124.266 -3.426 RESID 70 (I): HA 3.992 3.992 4.066 -0.074 RESID 70 (I): C 177.524 177.524 176.814 0.710 RESID 70 (I): CA 64.335 64.335 62.648 1.687 RESID 70 (I): CB 37.460 37.460 38.191 -0.731 RESID 70 (I): H 8.283 8.283 8.885 -0.602 RESID 71 (G): N 107.823 107.823 107.643 0.180 RESID 71 (G): C 175.296 175.296 176.082 -0.786 RESID 71 (G): CA 47.455 47.455 47.171 0.284 RESID 71 (G): H 8.557 8.557 8.539 0.018 RESID 72 (E): N 120.835 120.835 120.587 0.248 RESID 72 (E): HA 3.847 3.847 4.317 -0.470 RESID 72 (E): C 178.198 178.198 178.163 0.035 RESID 72 (E): CA 60.117 60.117 58.508 1.609 RESID 72 (E): CB 29.393 29.393 29.934 -0.541 RESID 72 (E): H 7.922 7.922 7.756 0.166 RESID 73 (Y): N 117.375 117.375 122.426 -5.051 RESID 73 (Y): HA 4.162 4.162 4.305 -0.143 RESID 73 (Y): C 179.912 179.912 177.360 2.552 RESID 73 (Y): CA 62.155 62.155 61.565 0.590 RESID 73 (Y): CB 38.766 38.766 38.680 0.086 RESID 73 (Y): H 8.062 8.062 7.932 0.130 RESID 74 (L): N 121.493 121.493 118.937 2.556 RESID 74 (L): HA 4.049 4.049 3.773 0.276 RESID 74 (L): C 178.063 178.063 178.789 -0.726 RESID 74 (L): CA 58.495 58.495 57.642 0.853 RESID 74 (L): CB 41.847 41.847 41.763 0.084 RESID 74 (L): H 8.552 8.552 8.959 -0.407 RESID 75 (L): N 120.375 120.375 120.389 -0.014 RESID 75 (L): HA 4.040 4.040 4.009 0.031 RESID 75 (L): C 178.515 178.515 178.377 0.138 RESID 75 (L): CA 58.638 58.638 58.283 0.355 RESID 75 (L): CB 42.039 42.039 42.173 -0.134 RESID 75 (L): H 8.276 8.276 7.476 0.800 RESID 76 (F): N 116.626 116.626 117.898 -1.272 RESID 76 (F): HA 4.079 4.079 4.070 0.009 RESID 76 (F): C 177.399 177.399 178.109 -0.710 RESID 76 (F): CA 61.734 61.734 62.200 -0.466 RESID 76 (F): CB 38.741 38.741 38.555 0.186 RESID 76 (F): H 8.454 8.454 8.153 0.301 RESID 77 (T): N 116.080 116.080 116.049 0.031 RESID 77 (T): HA 3.687 3.687 3.878 -0.191 RESID 77 (T): C 176.018 176.018 176.443 -0.425 RESID 77 (T): CA 68.640 68.640 67.121 1.519 RESID 77 (T): H 8.224 8.224 8.443 -0.219 RESID 78 (M): N 119.394 119.394 120.522 -1.128 RESID 78 (M): HA 4.129 4.129 4.069 0.060 RESID 78 (M): C 179.608 179.608 178.786 0.822 RESID 78 (M): CA 58.831 58.831 58.837 -0.006 RESID 78 (M): CB 31.590 31.590 32.215 -0.625 RESID 78 (M): H 8.372 8.372 7.553 0.819 RESID 79 (I): N 121.819 121.819 118.873 2.946 RESID 79 (I): HA 3.550 3.550 3.686 -0.136 RESID 79 (I): C 176.426 176.426 177.603 -1.177 RESID 79 (I): CA 65.876 65.876 64.758 1.118 RESID 79 (I): CB 37.673 37.673 37.657 0.016 RESID 79 (I): H 8.391 8.391 8.035 0.356 RESID 80 (F): N 119.916 119.916 121.071 -1.155 RESID 80 (F): HA 4.053 4.053 4.157 -0.104 RESID 80 (F): C 178.568 178.568 177.074 1.494 RESID 80 (F): CA 62.307 62.307 62.070 0.237 RESID 80 (F): CB 38.774 38.774 39.675 -0.901 RESID 80 (F): H 8.479 8.479 7.699 0.780 RESID 81 (V): N 120.191 120.191 116.031 4.160 RESID 81 (V): HA 3.453 3.453 3.492 -0.039 RESID 81 (V): C 178.225 178.225 177.726 0.499 RESID 81 (V): CA 67.408 67.408 66.888 0.520 RESID 81 (V): CB 31.556 31.556 31.474 0.082 RESID 81 (V): H 8.928 8.928 8.839 0.089 RESID 82 (T): N 115.930 115.930 116.628 -0.698 RESID 82 (T): HA 3.636 3.636 4.002 -0.366 RESID 82 (T): C 176.420 176.420 176.342 0.078 RESID 82 (T): CA 68.570 68.570 66.893 1.677 RESID 82 (T): CB 68.202 68.202 68.829 -0.627 RESID 82 (T): H 7.969 7.969 7.417 0.552 RESID 83 (L): N 119.780 119.780 120.577 -0.797 RESID 83 (L): HA 3.847 3.847 3.917 -0.070 RESID 83 (L): C 178.214 178.214 178.745 -0.531 RESID 83 (L): CA 58.237 58.237 57.389 0.848 RESID 83 (L): CB 41.791 41.791 41.386 0.405 RESID 83 (L): H 8.483 8.483 7.444 1.039 RESID 84 (S): N 114.559 114.559 116.347 -1.788 RESID 84 (S): HA 4.099 4.099 4.012 0.087 RESID 84 (S): C 176.799 176.799 176.499 0.300 RESID 84 (S): CA 63.609 63.609 62.760 0.849 RESID 84 (S): CB 63.110 63.110 62.952 0.158 RESID 84 (S): H 8.023 8.023 8.015 0.008 RESID 85 (I): N 123.962 123.962 121.569 2.393 RESID 85 (I): HA 3.604 3.604 4.007 -0.403 RESID 85 (I): C 177.487 177.487 177.876 -0.389 RESID 85 (I): CA 65.759 65.759 65.186 0.574 RESID 85 (I): CB 37.887 37.887 37.931 -0.043 RESID 85 (I): H 8.054 8.054 7.957 0.097 RESID 86 (V): N 118.744 118.744 120.702 -1.958 RESID 86 (V): HA 3.519 3.519 3.889 -0.370 RESID 86 (V): C 177.557 177.557 177.728 -0.171 RESID 86 (V): CA 67.535 67.535 66.638 0.897 RESID 86 (V): CB 31.466 31.466 31.948 -0.482 RESID 86 (V): H 8.158 8.158 7.378 0.780 RESID 87 (I): N 117.206 117.206 119.533 -2.327 RESID 87 (I): HA 3.604 3.604 3.803 -0.199 RESID 87 (I): C 177.283 177.283 178.457 -1.174 RESID 87 (I): CA 65.676 65.676 63.873 1.803 RESID 87 (I): CB 37.589 37.589 36.626 0.963 RESID 87 (I): H 8.459 8.459 8.463 -0.004 RESID 88 (T): N 116.158 116.158 116.975 -0.817 RESID 88 (T): HA 3.672 3.672 4.276 -0.604 RESID 88 (T): C 175.485 175.485 176.905 -1.420 RESID 88 (T): CA 68.549 68.549 67.604 0.945 RESID 88 (T): CB 68.127 68.127 69.147 -1.020 RESID 88 (T): H 7.776 7.776 8.579 -0.803 RESID 89 (V): N 117.985 117.985 121.370 -3.385 RESID 89 (V): HA 3.543 3.543 3.856 -0.313 RESID 89 (V): C 177.393 177.393 177.740 -0.347 RESID 89 (V): CA 66.590 66.590 64.810 1.780 RESID 89 (V): CB 31.778 31.778 31.360 0.418 RESID 89 (V): H 8.206 8.206 7.727 0.479 RESID 90 (F): N 116.709 116.709 120.260 -3.551 RESID 90 (F): HA 4.378 4.378 4.255 0.123 RESID 90 (F): C 177.305 177.305 177.793 -0.488 RESID 90 (F): CA 61.119 61.119 62.358 -1.239 RESID 90 (F): CB 39.385 39.385 38.652 0.733 RESID 90 (F): H 7.956 7.956 7.761 0.195 RESID 91 (V): N 116.565 116.565 119.273 -2.708 RESID 91 (V): HA 3.835 3.835 3.786 0.049 RESID 91 (V): C 176.927 176.927 177.127 -0.200 RESID 91 (V): CA 65.347 65.347 66.013 -0.666 RESID 91 (V): CB 31.867 31.867 32.016 -0.149 RESID 91 (V): H 8.239 8.239 7.704 0.535 RESID 92 (L): N 117.443 117.443 116.473 0.970 RESID 92 (L): HA 4.194 4.194 4.334 -0.140 RESID 92 (L): C 177.180 177.180 178.116 -0.936 RESID 92 (L): CA 56.184 56.184 56.432 -0.248 RESID 92 (L): CB 41.944 41.944 42.047 -0.103 RESID 92 (L): H 7.967 7.967 7.715 0.252 RESID 93 (N): N 116.705 116.705 118.352 -1.647 RESID 93 (N): HA 4.647 4.647 4.532 0.115 RESID 93 (N): C 175.129 175.129 176.695 -1.566 RESID 93 (N): CA 53.854 53.854 55.555 -1.701 RESID 93 (N): CB 39.395 39.395 38.208 1.187 RESID 93 (N): H 7.683 7.683 7.817 -0.134 RESID 94 (V): N 118.224 118.224 117.725 0.499 RESID 94 (V): HA 3.961 3.961 3.744 0.217 RESID 94 (V): C 175.600 175.600 175.635 -0.035 RESID 94 (V): CA 62.825 62.825 63.002 -0.177 RESID 94 (V): CB 32.214 32.214 31.774 0.440 RESID 94 (V): H 7.627 7.627 7.466 0.161 RESID 95 (H): N 120.999 120.999 119.336 1.663 RESID 95 (H): HA 4.593 4.593 4.523 0.070 RESID 95 (H): C 174.146 174.146 175.095 -0.949 RESID 95 (H): CA 55.666 55.666 57.079 -1.413 RESID 95 (H): CB 29.736 29.736 28.520 1.216 RESID 95 (H): H 8.263 8.263 7.432 0.831 RESID 96 (H): N 122.740 122.740 123.719 -0.979 RESID 96 (H): HA 4.633 4.633 4.671 -0.038 RESID 96 (H): CA 55.895 55.895 55.747 0.148 RESID 96 (H): CB 29.750 29.750 30.848 -1.098 RESID 96 (H): H 8.298 8.298 8.549 -0.251 RESID 97 (R): N 118.503 118.503 119.861 -1.358 RESID 97 (R): HA 4.312 4.312 4.506 -0.194 RESID 97 (R): C 175.776 175.776 174.176 1.600 RESID 97 (R): CA 56.225 56.225 55.687 0.538 RESID 97 (R): CB 30.912 30.912 31.231 -0.319 RESID 97 (R): H 8.250 8.250 7.723 0.527 RESID 98 (S): N 118.482 118.482 117.456 1.026 RESID 98 (S): HA 4.722 4.722 5.067 -0.345 RESID 98 (S): CA 56.547 56.547 56.037 0.510 RESID 98 (S): CB 63.624 63.624 64.218 -0.594 RESID 98 (S): H 8.254 8.254 8.485 -0.231 RESID 99 (P): HA 4.403 4.403 4.428 -0.025 RESID 99 (P): C 176.899 176.899 176.809 0.090 RESID 99 (P): CA 63.701 63.701 64.663 -0.962 RESID 99 (P): CB 31.949 31.949 32.473 -0.524 RESID 100 (E): N 120.187 120.187 115.539 4.648 RESID 100 (E): HA 4.288 4.288 4.335 -0.047 RESID 100 (E): C 176.593 176.593 176.372 0.221 RESID 100 (E): CA 56.722 56.722 56.915 -0.193 RESID 100 (E): CB 29.999 29.999 30.030 -0.031 RESID 100 (E): H 8.401 8.401 8.292 0.109 RESID 101 (T): N 113.968 113.968 112.624 1.344 RESID 101 (T): HA 4.286 4.286 4.476 -0.190 RESID 101 (T): C 174.525 174.525 175.246 -0.721 RESID 101 (T): CA 61.956 61.956 62.449 -0.493 RESID 101 (T): CB 69.697 69.697 69.739 -0.042 RESID 101 (T): H 7.945 7.945 7.869 0.076 RESID 102 (H): N 120.322 120.322 118.450 1.872 RESID 102 (H): HA 4.741 4.741 4.695 0.046 RESID 102 (H): C 174.783 174.783 173.748 1.035 RESID 102 (H): CA 55.701 55.701 56.815 -1.114 RESID 102 (H): CB 29.093 29.093 32.089 -2.996 RESID 102 (H): H 8.455 8.455 8.204 0.251 RESID 103 (T): N 114.282 114.282 113.207 1.075 RESID 103 (T): HA 4.352 4.352 4.745 -0.393 RESID 103 (T): C 175.104 175.104 175.194 -0.090 RESID 103 (T): CA 62.057 62.057 61.268 0.789 RESID 103 (T): CB 69.966 69.966 70.356 -0.390 RESID 103 (T): H 8.069 8.069 7.799 0.270 RESID 104 (G): N 111.159 111.159 113.012 -1.853 RESID 104 (G): C 174.776 174.776 175.066 -0.290 RESID 104 (G): CA 45.588 45.588 45.525 0.063 RESID 104 (G): H 8.393 8.393 8.667 -0.274 RESID 105 (G): N 108.657 108.657 109.609 -0.952 RESID 105 (G): C 174.957 174.957 175.198 -0.241 RESID 105 (G): CA 45.612 45.612 44.786 0.826 RESID 105 (G): H 8.275 8.275 8.170 0.105 RESID 106 (G): N 108.870 108.870 108.583 0.287 RESID 106 (G): C 174.877 174.877 174.718 0.159 RESID 106 (G): CA 45.665 45.665 45.574 0.091 RESID 106 (G): H 8.357 8.357 8.605 -0.248 RESID 107 (G): N 108.476 108.476 107.154 1.322 RESID 107 (G): C 174.877 174.877 174.622 0.255 RESID 107 (G): CA 45.696 45.696 44.640 1.056 RESID 107 (G): H 8.330 8.330 8.406 -0.076 RESID 108 (G): N 108.486 108.486 111.173 -2.687 RESID 108 (G): C 175.345 175.345 175.727 -0.382 RESID 108 (G): CA 45.763 45.763 45.077 0.686 RESID 108 (G): H 8.328 8.328 8.759 -0.431 RESID 109 (I): N 120.433 120.433 119.357 1.076 RESID 109 (I): HA 3.968 3.968 4.029 -0.061 RESID 109 (I): C 176.127 176.127 177.068 -0.941 RESID 109 (I): CA 62.735 62.735 63.501 -0.766 RESID 109 (I): CB 38.125 38.125 37.593 0.532 RESID 109 (I): H 8.192 8.192 7.920 0.272 RESID 110 (D): N 121.148 121.148 120.866 0.282 RESID 110 (D): HA 4.306 4.306 4.613 -0.307 RESID 110 (D): C 177.651 177.651 178.036 -0.385 RESID 110 (D): CA 56.776 56.776 58.106 -1.330 RESID 110 (D): CB 41.097 41.097 40.704 0.393 RESID 110 (D): H 8.427 8.427 8.574 -0.147 RESID 111 (R): N 119.228 119.228 119.829 -0.601 RESID 111 (R): HA 3.996 3.996 4.180 -0.184 RESID 111 (R): C 177.786 177.786 178.928 -1.142 RESID 111 (R): CA 58.942 58.942 58.921 0.021 RESID 111 (R): CB 30.196 30.196 29.885 0.311 RESID 111 (R): H 7.850 7.850 8.495 -0.645 RESID 112 (I): N 118.000 118.000 119.469 -1.469 RESID 112 (I): HA 3.813 3.813 4.105 -0.292 RESID 112 (I): C 177.496 177.496 177.882 -0.386 RESID 112 (I): CA 64.812 64.812 62.180 2.632 RESID 112 (I): CB 37.727 37.727 36.924 0.803 RESID 112 (I): H 7.764 7.764 7.747 0.017 RESID 113 (F): N 118.367 118.367 122.072 -3.705 RESID 113 (F): HA 4.255 4.255 4.296 -0.041 RESID 113 (F): C 177.218 177.218 177.382 -0.164 RESID 113 (F): CA 61.433 61.433 62.322 -0.889 RESID 113 (F): CB 38.807 38.807 39.201 -0.394 RESID 113 (F): H 7.963 7.963 7.838 0.125 RESID 114 (L): N 118.921 118.921 117.197 1.724 RESID 114 (L): HA 3.997 3.997 3.924 0.073 RESID 114 (L): C 178.297 178.297 178.429 -0.132 RESID 114 (L): CA 58.611 58.611 58.146 0.465 RESID 114 (L): CB 41.952 41.952 41.203 0.749 RESID 114 (L): H 7.939 7.939 8.040 -0.101 RESID 115 (W): N 117.464 117.464 119.455 -1.991 RESID 115 (W): HA 4.374 4.374 4.361 0.013 RESID 115 (W): C 178.572 178.572 178.245 0.327 RESID 115 (W): CA 60.922 60.922 59.770 1.153 RESID 115 (W): CB 28.507 28.507 29.758 -1.251 RESID 115 (W): H 7.969 7.969 7.597 0.372 RESID 116 (M): N 117.069 117.069 118.918 -1.849 RESID 116 (M): HA 4.065 4.065 4.217 -0.152 RESID 116 (M): C 177.425 177.425 178.192 -0.767 RESID 116 (M): CA 59.289 59.289 59.105 0.184 RESID 116 (M): CB 31.692 31.692 32.542 -0.850 RESID 116 (M): H 8.465 8.465 7.721 0.744 RESID 117 (F): N 118.755 118.755 117.561 1.194 RESID 117 (F): HA 4.099 4.099 4.099 0.000 RESID 117 (F): C 177.965 177.965 178.185 -0.220 RESID 117 (F): CA 61.708 61.708 62.212 -0.503 RESID 117 (F): CB 39.185 39.185 38.260 0.925 RESID 117 (F): H 8.418 8.418 7.867 0.551 RESID 118 (I): N 119.133 119.133 115.230 3.903 RESID 118 (I): HA 3.344 3.344 3.892 -0.548 RESID 118 (I): C 177.244 177.244 177.387 -0.143 RESID 118 (I): CA 65.825 65.825 63.971 1.854 RESID 118 (I): CB 37.548 37.548 37.814 -0.266 RESID 118 (I): H 8.266 8.266 7.663 0.603 RESID 119 (I): N 118.846 118.846 121.516 -2.670 RESID 119 (I): HA 3.572 3.572 3.933 -0.361 RESID 119 (I): C 177.523 177.523 177.471 0.052 RESID 119 (I): CA 65.889 65.889 65.184 0.705 RESID 119 (I): CB 37.564 37.564 38.233 -0.669 RESID 119 (I): H 8.308 8.308 7.291 1.017 RESID 120 (V): N 119.228 119.228 118.125 1.103 RESID 120 (V): HA 3.508 3.508 3.875 -0.367 RESID 120 (V): C 177.651 177.651 177.335 0.316 RESID 120 (V): CA 67.601 67.601 65.401 2.200 RESID 120 (V): CB 31.406 31.406 30.655 0.751 RESID 120 (V): H 8.399 8.399 7.978 0.421 RESID 121 (C): N 117.151 117.151 119.920 -2.769 RESID 121 (C): HA 3.903 3.903 4.201 -0.298 RESID 121 (C): C 177.719 177.719 177.010 0.709 RESID 121 (C): CA 64.298 64.298 63.528 0.770 RESID 121 (C): CB 26.677 26.677 26.209 0.468 RESID 121 (C): H 8.008 8.008 7.500 0.508 RESID 122 (L): N 121.402 121.402 119.663 1.739 RESID 122 (L): HA 3.983 3.983 4.134 -0.151 RESID 122 (L): C 178.282 178.282 178.875 -0.593 RESID 122 (L): CA 58.545 58.545 57.741 0.804 RESID 122 (L): CB 41.966 41.966 41.159 0.807 RESID 122 (L): H 8.417 8.417 7.634 0.783 RESID 123 (L): N 118.543 118.543 120.401 -1.858 RESID 123 (L): HA 3.920 3.920 4.020 -0.100 RESID 123 (L): C 179.028 179.028 178.744 0.284 RESID 123 (L): CA 58.117 58.117 58.426 -0.309 RESID 123 (L): CB 42.056 42.056 40.990 1.066 RESID 123 (L): H 8.590 8.590 7.659 0.931 RESID 124 (G): N 104.896 104.896 105.232 -0.336 RESID 124 (G): C 173.932 173.932 176.066 -2.134 RESID 124 (G): CA 47.227 47.227 47.647 -0.420 RESID 124 (G): H 8.601 8.601 8.584 0.017 RESID 125 (T): N 115.403 115.403 119.361 -3.958 RESID 125 (T): HA 3.686 3.686 4.000 -0.314 RESID 125 (T): C 176.407 176.407 176.626 -0.219 RESID 125 (T): CA 67.565 67.565 67.309 0.256 RESID 125 (T): CB 68.143 68.143 68.735 -0.592 RESID 125 (T): H 7.734 7.734 7.383 0.351 RESID 126 (V): N 119.056 119.056 121.839 -2.783 RESID 126 (V): HA 3.539 3.539 3.521 0.018 RESID 126 (V): C 177.628 177.628 177.854 -0.226 RESID 126 (V): CA 66.601 66.601 67.178 -0.577 RESID 126 (V): CB 31.494 31.494 31.645 -0.151 RESID 126 (V): H 8.015 8.015 8.237 -0.222 RESID 127 (G): N 104.644 104.644 107.642 -2.998 RESID 127 (G): C 173.933 173.933 175.550 -1.617 RESID 127 (G): CA 47.281 47.281 47.052 0.229 RESID 127 (G): H 8.248 8.248 8.338 -0.090 RESID 128 (L): N 117.354 117.354 120.228 -2.874 RESID 128 (L): HA 4.012 4.012 4.148 -0.136 RESID 128 (L): C 177.443 177.443 178.092 -0.649 RESID 128 (L): CA 56.626 56.626 56.825 -0.200 RESID 128 (L): CB 42.260 42.260 42.044 0.216 RESID 128 (L): H 7.568 7.568 7.848 -0.280 RESID 129 (F): N 113.971 113.971 117.664 -3.693 RESID 129 (F): HA 4.458 4.458 4.377 0.081 RESID 129 (F): C 176.216 176.216 176.285 -0.069 RESID 129 (F): CA 58.385 58.385 60.618 -2.233 RESID 129 (F): CB 39.719 39.719 40.266 -0.547 RESID 129 (F): H 7.639 7.639 7.707 -0.068 RESID 130 (L): N 117.752 117.752 119.864 -2.112 RESID 130 (L): HA 4.433 4.433 4.180 0.253 RESID 130 (L): CA 54.156 54.156 54.609 -0.453 RESID 130 (L): H 8.099 8.099 8.254 -0.155 RESID 131 (P): HA 4.450 4.450 4.890 -0.440 RESID 131 (P): CA 63.899 63.899 61.856 2.043 RESID 132 (P): HA 4.262 4.262 4.429 -0.167 RESID 132 (P): C 177.616 177.616 178.060 -0.444 RESID 132 (P): CA 64.980 64.980 65.014 -0.034 RESID 132 (P): CB 31.625 31.625 32.297 -0.672 RESID 133 (W): N 115.508 115.508 118.966 -3.458 RESID 133 (W): HA 4.592 4.592 4.495 0.097 RESID 133 (W): C 176.842 176.842 176.297 0.545 RESID 133 (W): CA 57.283 57.283 59.423 -2.140 RESID 133 (W): CB 28.596 28.596 29.676 -1.080 RESID 133 (W): H 7.311 7.311 8.090 -0.779 RESID 134 (L): N 119.570 119.570 115.335 4.235 RESID 134 (L): HA 4.177 4.177 4.472 -0.295 RESID 134 (L): C 175.768 175.768 176.785 -1.017 RESID 134 (L): CA 55.621 55.621 54.141 1.480 RESID 134 (L): CB 42.648 42.648 40.821 1.827 RESID 134 (L): H 7.453 7.453 7.535 -0.082 RESID 135 (A): N 119.004 119.004 123.199 -4.195 RESID 135 (A): HA 4.223 4.223 4.420 -0.197 RESID 135 (A): C 177.170 177.170 177.892 -0.722 RESID 135 (A): CA 52.456 52.456 53.508 -1.052 RESID 135 (A): CB 19.736 19.736 20.413 -0.677 RESID 135 (A): H 7.541 7.541 7.384 0.157 RESID 136 (G): N 105.879 105.879 107.698 -1.819 RESID 136 (G): C 173.042 173.042 173.625 -0.583 RESID 136 (G): CA 45.693 45.693 45.619 0.074 RESID 136 (G): H 7.846 7.846 8.195 -0.349 N HA C CA CB H RESID 6 (L): -0.875 -0.184 ----- 2.250 -0.459 0.255 RESID 7 (P): ----- -0.148 0.430 2.651 -0.856 ----- RESID 8 (L): 1.096 -0.008 -0.563 0.482 0.423 -0.374 RESID 9 (F): -0.393 0.061 0.045 -0.568 0.182 0.057 RESID 10 (Y): -0.966 -0.289 0.271 0.141 0.457 -0.452 RESID 11 (T): -0.997 -0.089 -0.693 0.490 -0.230 0.087 RESID 12 (I): -0.969 -0.132 -1.683 1.199 1.509 0.245 RESID 13 (N): -4.258 -0.093 -1.955 0.074 0.395 0.167 RESID 14 (L): -4.373 0.153 -0.588 0.360 -0.350 -0.085 RESID 15 (I): -1.986 -0.002 ----- 3.185 -0.492 0.384 RESID 17 (P): ----- -0.234 -1.137 1.223 -0.015 ----- RESID 18 (C): -3.476 -0.049 0.766 0.928 -0.532 0.050 RESID 19 (L): 2.879 -0.122 0.038 1.018 0.409 1.191 RESID 20 (L): -1.534 0.055 -0.697 0.066 0.047 0.854 RESID 21 (I): 2.905 -0.214 -0.485 0.356 0.673 -0.004 RESID 22 (S): -1.518 -0.216 -0.002 1.461 0.026 0.685 RESID 23 (C): -0.842 -0.141 0.787 0.538 -0.356 -0.518 RESID 24 (L): -4.239 0.018 -0.419 -0.185 0.394 0.367 RESID 25 (T): 0.909 -0.298 -1.374 1.629 ----- 0.308 RESID 26 (V): -2.147 -0.137 -0.443 1.581 0.957 0.412 RESID 27 (L): -4.137 -0.160 -1.125 0.156 1.036 -0.061 RESID 28 (V): -3.847 -0.338 -0.552 0.954 0.888 0.231 RESID 29 (F): -2.178 -0.076 0.145 0.452 0.553 0.015 RESID 30 (Y): -2.765 0.014 -0.283 0.438 -0.729 0.357 RESID 31 (L): -0.458 -0.175 ----- 3.145 -0.671 -0.182 RESID 34 (E): ----- ----- 0.439 2.233 ----- ----- RESID 35 (C): -4.777 0.004 -0.865 0.063 -0.166 -0.839 RESID 36 (G): 0.489 ----- -1.173 -0.360 ----- 0.061 RESID 37 (E): 0.415 0.034 -1.323 -0.598 0.386 0.260 RESID 38 (K): 3.918 0.111 -0.991 -1.503 -0.518 0.750 RESID 39 (I): -3.387 -0.109 -0.947 0.380 ----- 0.285 RESID 40 (T): 2.413 -0.150 -0.691 0.512 ----- 0.683 RESID 41 (L): 0.436 -0.196 0.679 0.811 -0.023 0.768 RESID 42 (C): -0.265 -0.145 -0.398 0.518 -0.693 -0.094 RESID 43 (I): -2.742 -0.053 -0.405 -0.116 0.474 0.697 RESID 44 (S): -0.443 -0.114 0.181 1.452 ----- 0.480 RESID 45 (V): 2.638 -0.233 -0.723 0.915 0.092 0.171 RESID 46 (L): -0.642 -0.015 1.368 0.746 0.190 0.627 RESID 47 (L): -0.302 0.232 -0.715 -0.305 0.307 0.504 RESID 48 (S): 1.481 -0.185 -0.995 1.551 -0.224 0.385 RESID 49 (L): -2.555 -0.124 -0.296 -0.008 -0.152 0.746 RESID 50 (T): 0.862 -0.304 -1.324 1.982 ----- -0.660 RESID 51 (V): -2.327 -0.328 -0.524 0.973 -0.017 0.497 RESID 52 (F): -2.092 -0.125 -0.244 1.134 0.306 -0.098 RESID 53 (L): -3.694 0.427 1.345 0.174 0.519 0.327 RESID 54 (L): 1.014 0.153 -0.116 0.075 0.114 0.855 RESID 55 (L): 0.392 0.142 0.312 0.536 0.078 0.760 RESID 56 (I): 0.886 -0.302 -0.623 1.291 0.769 0.337 RESID 57 (T): -2.342 -0.155 -0.613 -0.210 0.447 -0.089 RESID 58 (E): -3.286 -0.001 -1.190 -0.691 -0.496 -0.282 RESID 59 (I): 0.176 0.034 -1.056 -0.116 -0.251 0.210 RESID 60 (I): 2.006 0.389 ----- -1.729 2.425 -0.006 RESID 61 (P): ----- 0.012 0.463 0.360 -0.232 ----- RESID 62 (S): 1.339 0.269 1.752 0.079 0.150 0.174 RESID 63 (T): -3.563 -0.660 1.300 1.628 -1.769 -0.268 RESID 64 (S): -4.530 -0.300 1.116 2.342 -0.361 -0.246 RESID 65 (S): -1.242 0.147 -1.260 -2.125 0.545 -0.587 RESID 66 (V): 2.200 0.102 -1.144 -1.920 0.509 -0.007 RESID 67 (S): 3.792 -0.173 ----- 1.303 0.108 0.332 RESID 68 (P): ----- -0.286 0.596 1.216 0.570 ----- RESID 69 (S): -3.746 -0.266 -0.307 3.284 -2.079 0.429 RESID 70 (I): -3.426 -0.074 0.710 1.687 -0.731 -0.602 RESID 71 (G): 0.180 ----- -0.786 0.284 ----- 0.018 RESID 72 (E): 0.248 -0.470 0.035 1.609 -0.541 0.166 RESID 73 (Y): -5.051 -0.143 2.552 0.590 0.086 0.130 RESID 74 (L): 2.556 0.276 -0.726 0.853 0.084 -0.407 RESID 75 (L): -0.014 0.031 0.138 0.355 -0.134 0.800 RESID 76 (F): -1.272 0.009 -0.710 -0.466 0.186 0.301 RESID 77 (T): 0.031 -0.191 -0.425 1.519 ----- -0.219 RESID 78 (M): -1.128 0.060 0.822 -0.006 -0.625 0.819 RESID 79 (I): 2.946 -0.136 -1.177 1.118 0.016 0.356 RESID 80 (F): -1.155 -0.104 1.494 0.237 -0.901 0.780 RESID 81 (V): 4.160 -0.039 0.499 0.520 0.082 0.089 RESID 82 (T): -0.698 -0.366 0.078 1.677 -0.627 0.552 RESID 83 (L): -0.797 -0.070 -0.531 0.848 0.405 1.039 RESID 84 (S): -1.788 0.087 0.300 0.849 0.158 0.008 RESID 85 (I): 2.393 -0.403 -0.389 0.574 -0.043 0.097 RESID 86 (V): -1.958 -0.370 -0.171 0.897 -0.482 0.780 RESID 87 (I): -2.327 -0.199 -1.174 1.803 0.963 -0.004 RESID 88 (T): -0.817 -0.604 -1.420 0.945 -1.020 -0.803 RESID 89 (V): -3.385 -0.313 -0.347 1.780 0.418 0.479 RESID 90 (F): -3.551 0.123 -0.488 -1.239 0.733 0.195 RESID 91 (V): -2.708 0.049 -0.200 -0.666 -0.149 0.535 RESID 92 (L): 0.970 -0.140 -0.936 -0.248 -0.103 0.252 RESID 93 (N): -1.647 0.115 -1.566 -1.701 1.187 -0.134 RESID 94 (V): 0.499 0.217 -0.035 -0.177 0.440 0.161 RESID 95 (H): 1.663 0.070 -0.949 -1.413 1.216 0.831 RESID 96 (H): -0.979 -0.038 ----- 0.148 -1.098 -0.251 RESID 97 (R): -1.358 -0.194 1.600 0.538 -0.319 0.527 RESID 98 (S): 1.026 -0.345 ----- 0.510 -0.594 -0.231 RESID 99 (P): ----- -0.025 0.090 -0.962 -0.524 ----- RESID 100 (E): 4.648 -0.047 0.221 -0.193 -0.031 0.109 RESID 101 (T): 1.344 -0.190 -0.721 -0.493 -0.042 0.076 RESID 102 (H): 1.872 0.046 1.035 -1.114 -2.996 0.251 RESID 103 (T): 1.075 -0.393 -0.090 0.789 -0.390 0.270 RESID 104 (G): -1.853 ----- -0.290 0.063 ----- -0.274 RESID 105 (G): -0.952 ----- -0.241 0.826 ----- 0.105 RESID 106 (G): 0.287 ----- 0.159 0.091 ----- -0.248 RESID 107 (G): 1.322 ----- 0.255 1.056 ----- -0.076 RESID 108 (G): -2.687 ----- -0.382 0.686 ----- -0.431 RESID 109 (I): 1.076 -0.061 -0.941 -0.766 0.532 0.272 RESID 110 (D): 0.282 -0.307 -0.385 -1.330 0.393 -0.147 RESID 111 (R): -0.601 -0.184 -1.142 0.021 0.311 -0.645 RESID 112 (I): -1.469 -0.292 -0.386 2.632 0.803 0.017 RESID 113 (F): -3.705 -0.041 -0.164 -0.889 -0.394 0.125 RESID 114 (L): 1.724 0.073 -0.132 0.465 0.749 -0.101 RESID 115 (W): -1.991 0.013 0.327 1.153 -1.251 0.372 RESID 116 (M): -1.849 -0.152 -0.767 0.184 -0.850 0.744 RESID 117 (F): 1.194 0.000 -0.220 -0.503 0.925 0.551 RESID 118 (I): 3.903 -0.548 -0.143 1.854 -0.266 0.603 RESID 119 (I): -2.670 -0.361 0.052 0.705 -0.669 1.017 RESID 120 (V): 1.103 -0.367 0.316 2.200 0.751 0.421 RESID 121 (C): -2.769 -0.298 0.709 0.770 0.468 0.508 RESID 122 (L): 1.739 -0.151 -0.593 0.804 0.807 0.783 RESID 123 (L): -1.858 -0.100 0.284 -0.309 1.066 0.931 RESID 124 (G): -0.336 ----- -2.134 -0.420 ----- 0.017 RESID 125 (T): -3.958 -0.314 -0.219 0.256 -0.592 0.351 RESID 126 (V): -2.783 0.018 -0.226 -0.577 -0.151 -0.222 RESID 127 (G): -2.998 ----- -1.617 0.229 ----- -0.090 RESID 128 (L): -2.874 -0.136 -0.649 -0.200 0.216 -0.280 RESID 129 (F): -3.693 0.081 -0.069 -2.233 -0.547 -0.068 RESID 130 (L): -2.112 0.253 ----- -0.453 ----- -0.155 RESID 131 (P): ----- -0.440 ----- 2.043 ----- ----- RESID 132 (P): ----- -0.167 -0.444 -0.034 -0.672 ----- RESID 133 (W): -3.458 0.097 0.545 -2.140 -1.080 -0.779 RESID 134 (L): 4.235 -0.295 -1.017 1.480 1.827 -0.082 RESID 135 (A): -4.195 -0.197 -0.722 -1.052 -0.677 0.157 RESID 136 (G): -1.819 ----- -0.583 0.074 ----- -0.349 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 121 Average Difference: 0.782 +/- 2.283 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 130 Average Difference: 0.095 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 120 Average Difference: 0.254 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 129 Average Difference: -0.456 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.743 ppm Count: 110 Average Difference: -0.007 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 121 Average Difference: -0.173 +/- 0.427 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.916 0.711 RESID 5 (E): HA 4.208 4.208 4.473 -0.265 RESID 5 (E): C 176.581 176.581 174.973 1.608 RESID 5 (E): CA 57.045 57.045 57.111 -0.066 RESID 5 (E): CB 30.038 30.038 29.334 0.704 RESID 5 (E): H 8.003 8.003 8.477 -0.474 RESID 6 (L): N 121.267 121.267 122.367 -1.100 RESID 6 (L): HA 4.425 4.425 4.712 -0.287 RESID 6 (L): CA 55.635 55.635 53.158 2.477 RESID 6 (L): CB 41.296 41.296 41.975 -0.679 RESID 6 (L): H 8.104 8.104 7.920 0.184 RESID 7 (P): HA 4.399 4.399 4.587 -0.188 RESID 7 (P): C 178.408 178.408 178.002 0.406 RESID 7 (P): CA 64.712 64.712 62.097 2.615 RESID 7 (P): CB 31.917 31.917 32.851 -0.934 RESID 8 (L): N 121.835 121.835 121.040 0.795 RESID 8 (L): HA 4.089 4.089 4.144 -0.055 RESID 8 (L): C 177.902 177.902 178.344 -0.442 RESID 8 (L): CA 58.105 58.105 57.671 0.434 RESID 8 (L): CB 41.607 41.607 41.184 0.423 RESID 8 (L): H 8.162 8.162 8.591 -0.429 RESID 9 (F): N 118.342 118.342 119.087 -0.745 RESID 9 (F): HA 4.189 4.189 4.144 0.045 RESID 9 (F): C 177.596 177.596 177.102 0.494 RESID 9 (F): CA 61.114 61.114 61.176 -0.062 RESID 9 (F): CB 38.727 38.727 38.222 0.505 RESID 9 (F): H 8.318 8.318 8.202 0.116 RESID 10 (Y): N 117.584 117.584 118.773 -1.189 RESID 10 (Y): HA 4.154 4.154 3.803 0.351 RESID 10 (Y): C 177.630 177.630 177.075 0.555 RESID 10 (Y): CA 61.036 61.036 59.977 1.059 RESID 10 (Y): CB 38.660 38.660 37.978 0.681 RESID 10 (Y): H 8.105 8.105 8.404 -0.299 RESID 11 (T): N 115.563 115.563 116.354 -0.791 RESID 11 (T): HA 3.871 3.871 3.888 -0.017 RESID 11 (T): C 175.955 175.955 176.512 -0.557 RESID 11 (T): CA 67.290 67.290 66.708 0.582 RESID 11 (T): CB 68.201 68.201 68.482 -0.281 RESID 11 (T): H 7.915 7.915 7.676 0.239 RESID 12 (I): N 119.727 119.727 119.960 -0.233 RESID 12 (I): HA 3.699 3.699 3.851 -0.152 RESID 12 (I): C 175.773 175.773 177.273 -1.500 RESID 12 (I): CA 64.699 64.699 62.438 2.261 RESID 12 (I): CB 38.096 38.096 36.785 1.310 RESID 12 (I): H 8.186 8.186 7.873 0.313 RESID 13 (N): N 114.190 114.190 118.790 -4.600 RESID 13 (N): HA 4.422 4.422 4.515 -0.093 RESID 13 (N): C 174.786 174.786 176.540 -1.754 RESID 13 (N): CA 55.555 55.555 55.126 0.429 RESID 13 (N): CB 39.358 39.358 38.642 0.716 RESID 13 (N): H 7.601 7.601 7.323 0.278 RESID 14 (L): N 115.031 115.031 118.724 -3.693 RESID 14 (L): HA 4.196 4.196 4.006 0.190 RESID 14 (L): C 177.540 177.540 177.994 -0.454 RESID 14 (L): CA 56.407 56.407 56.279 0.128 RESID 14 (L): CB 41.842 41.842 42.169 -0.327 RESID 14 (L): H 7.390 7.390 7.266 0.124 RESID 15 (I): N 118.223 118.223 120.406 -2.183 RESID 15 (I): HA 3.613 3.613 3.710 -0.097 RESID 15 (I): CA 65.720 65.720 63.236 2.484 RESID 15 (I): CB 37.612 37.612 38.207 -0.595 RESID 15 (I): H 8.123 8.123 7.377 0.746 RESID 17 (P): HA 4.069 4.069 4.292 -0.223 RESID 17 (P): C 177.721 177.721 178.908 -1.187 RESID 17 (P): CA 66.761 66.761 65.396 1.365 RESID 17 (P): CB 30.742 30.742 30.708 0.034 RESID 18 (C): N 113.538 113.538 117.163 -3.625 RESID 18 (C): HA 4.008 4.008 4.001 0.007 RESID 18 (C): C 177.683 177.683 176.683 1.000 RESID 18 (C): CA 64.500 64.500 63.795 0.705 RESID 18 (C): CB 26.873 26.873 27.023 -0.150 RESID 18 (C): H 7.410 7.410 7.379 0.031 RESID 19 (L): N 122.545 122.545 118.727 3.818 RESID 19 (L): HA 3.999 3.999 4.185 -0.186 RESID 19 (L): C 178.608 178.608 179.218 -0.610 RESID 19 (L): CA 58.421 58.421 57.285 1.136 RESID 19 (L): CB 41.844 41.844 41.392 0.453 RESID 19 (L): H 8.635 8.635 7.433 1.202 RESID 20 (L): N 119.404 119.404 120.885 -1.481 RESID 20 (L): HA 4.006 4.006 3.929 0.077 RESID 20 (L): C 178.540 178.540 179.228 -0.688 RESID 20 (L): CA 58.799 58.799 58.800 -0.001 RESID 20 (L): CB 41.999 41.999 41.840 0.160 RESID 20 (L): H 8.392 8.392 7.529 0.863 RESID 21 (I): N 117.335 117.335 114.552 2.783 RESID 21 (I): HA 3.651 3.651 3.773 -0.122 RESID 21 (I): C 177.249 177.249 177.683 -0.434 RESID 21 (I): CA 65.261 65.261 64.838 0.423 RESID 21 (I): CB 37.960 37.960 37.180 0.780 RESID 21 (I): H 8.403 8.403 8.450 -0.047 RESID 22 (S): N 116.385 116.385 117.631 -1.246 RESID 22 (S): HA 4.056 4.056 4.244 -0.188 RESID 22 (S): C 176.813 176.813 176.692 0.121 RESID 22 (S): CA 63.866 63.866 62.676 1.190 RESID 22 (S): CB 62.898 62.898 63.135 -0.237 RESID 22 (S): H 8.271 8.271 7.575 0.696 RESID 23 (C): N 119.001 119.001 120.464 -1.463 RESID 23 (C): HA 3.990 3.990 4.033 -0.043 RESID 23 (C): C 177.594 177.594 176.437 1.157 RESID 23 (C): CA 64.429 64.429 64.430 -0.000 RESID 23 (C): CB 26.940 26.940 26.739 0.201 RESID 23 (C): H 8.161 8.161 8.683 -0.522 RESID 24 (L): N 117.814 117.814 121.143 -3.329 RESID 24 (L): HA 3.977 3.977 3.825 0.152 RESID 24 (L): C 177.944 177.944 178.539 -0.595 RESID 24 (L): CA 58.287 58.287 58.655 -0.368 RESID 24 (L): CB 41.903 41.903 41.923 -0.020 RESID 24 (L): H 8.106 8.106 7.776 0.330 RESID 25 (T): N 115.670 115.670 112.987 2.683 RESID 25 (T): HA 3.687 3.687 3.995 -0.308 RESID 25 (T): C 175.845 175.845 176.602 -0.757 RESID 25 (T): CA 68.306 68.306 65.690 2.616 RESID 25 (T): H 7.924 7.924 7.615 0.309 RESID 26 (V): N 118.809 118.809 122.283 -3.474 RESID 26 (V): HA 3.515 3.515 3.763 -0.248 RESID 26 (V): C 177.530 177.530 178.131 -0.601 RESID 26 (V): CA 67.281 67.281 66.115 1.165 RESID 26 (V): CB 31.724 31.724 31.019 0.705 RESID 26 (V): H 7.764 7.764 7.346 0.418 RESID 27 (L): N 117.958 117.958 120.935 -2.977 RESID 27 (L): HA 4.036 4.036 4.011 0.025 RESID 27 (L): C 178.163 178.163 179.396 -1.233 RESID 27 (L): CA 58.509 58.509 58.158 0.351 RESID 27 (L): CB 41.919 41.919 40.913 1.006 RESID 27 (L): H 7.912 7.912 8.199 -0.287 RESID 28 (V): N 114.472 114.472 118.166 -3.694 RESID 28 (V): HA 3.535 3.535 3.764 -0.229 RESID 28 (V): C 176.871 176.871 179.269 -2.398 RESID 28 (V): CA 65.977 65.977 66.438 -0.461 RESID 28 (V): CB 31.934 31.934 31.451 0.483 RESID 28 (V): H 7.892 7.892 7.631 0.261 RESID 29 (F): N 115.206 115.206 119.560 -4.354 RESID 29 (F): HA 4.203 4.203 4.235 -0.032 RESID 29 (F): C 176.614 176.614 176.327 0.287 RESID 29 (F): CA 60.964 60.964 61.301 -0.337 RESID 29 (F): CB 39.752 39.752 39.048 0.704 RESID 29 (F): H 7.748 7.748 7.787 -0.039 RESID 30 (Y): N 115.975 115.975 117.940 -1.965 RESID 30 (Y): HA 4.322 4.322 4.447 -0.125 RESID 30 (Y): C 175.553 175.553 175.064 0.489 RESID 30 (Y): CA 59.598 59.598 58.894 0.704 RESID 30 (Y): CB 39.763 39.763 39.899 -0.136 RESID 30 (Y): H 7.985 7.985 7.548 0.437 RESID 31 (L): N 120.780 120.780 120.705 0.075 RESID 31 (L): HA 4.427 4.427 4.625 -0.198 RESID 31 (L): CA 54.665 54.665 52.958 1.707 RESID 31 (L): CB 42.388 42.388 43.458 -1.070 RESID 31 (L): H 7.643 7.643 7.449 0.194 RESID 34 (E): C 176.271 176.271 176.210 0.061 RESID 34 (E): CA 57.590 57.590 56.143 1.447 RESID 35 (C): N 116.430 116.430 116.717 -0.287 RESID 35 (C): HA 4.367 4.367 4.718 -0.351 RESID 35 (C): C 175.198 175.198 176.620 -1.422 RESID 35 (C): CA 60.293 60.293 58.744 1.549 RESID 35 (C): CB 28.130 28.130 28.349 -0.219 RESID 35 (C): H 7.970 7.970 8.568 -0.598 RESID 36 (G): N 108.315 108.315 108.861 -0.546 RESID 36 (G): C 174.610 174.610 175.232 -0.622 RESID 36 (G): CA 46.004 46.004 45.989 0.015 RESID 36 (G): H 8.120 8.120 8.222 -0.102 RESID 37 (E): N 121.347 121.347 121.058 0.289 RESID 37 (E): HA 4.047 4.047 4.109 -0.062 RESID 37 (E): C 177.338 177.338 178.692 -1.354 RESID 37 (E): CA 58.507 58.507 59.852 -1.345 RESID 37 (E): CB 29.570 29.570 29.482 0.088 RESID 37 (E): H 8.423 8.423 8.649 -0.226 RESID 38 (K): N 123.788 123.788 118.247 5.541 RESID 38 (K): HA 4.196 4.196 4.154 0.042 RESID 38 (K): C 177.976 177.976 178.644 -0.668 RESID 38 (K): CA 58.273 58.273 59.340 -1.067 RESID 38 (K): CB 31.649 31.649 32.130 -0.481 RESID 38 (K): H 8.211 8.211 8.352 -0.141 RESID 39 (I): N 115.675 115.675 120.224 -4.549 RESID 39 (I): HA 3.608 3.608 3.698 -0.090 RESID 39 (I): C 177.204 177.204 177.997 -0.793 RESID 39 (I): CA 65.501 65.501 65.343 0.158 RESID 39 (I): H 7.933 7.933 8.005 -0.072 RESID 40 (T): N 117.411 117.411 115.568 1.843 RESID 40 (T): HA 3.844 3.844 3.935 -0.091 RESID 40 (T): C 175.983 175.983 176.646 -0.663 RESID 40 (T): CA 67.360 67.360 66.667 0.693 RESID 40 (T): H 8.362 8.362 8.275 0.087 RESID 41 (L): N 123.059 123.059 122.804 0.255 RESID 41 (L): HA 4.016 4.016 4.062 -0.046 RESID 41 (L): C 178.914 178.914 178.061 0.853 RESID 41 (L): CA 58.366 58.366 58.191 0.175 RESID 41 (L): CB 42.050 42.050 41.923 0.127 RESID 41 (L): H 8.282 8.282 7.538 0.744 RESID 42 (C): N 118.762 118.762 117.686 1.076 RESID 42 (C): HA 3.936 3.936 4.021 -0.085 RESID 42 (C): C 176.607 176.607 177.058 -0.451 RESID 42 (C): CA 64.317 64.317 63.632 0.685 RESID 42 (C): CB 26.919 26.919 27.661 -0.742 RESID 42 (C): H 8.195 8.195 7.809 0.386 RESID 43 (I): N 117.589 117.589 120.095 -2.506 RESID 43 (I): HA 3.607 3.607 3.716 -0.109 RESID 43 (I): C 177.323 177.323 177.636 -0.313 RESID 43 (I): CA 65.249 65.249 64.832 0.417 RESID 43 (I): CB 38.038 38.038 37.755 0.283 RESID 43 (I): H 8.428 8.428 7.481 0.947 RESID 44 (S): N 115.950 115.950 116.615 -0.665 RESID 44 (S): HA 4.012 4.012 4.188 -0.176 RESID 44 (S): C 176.965 176.965 176.610 0.355 RESID 44 (S): CA 63.575 63.575 62.881 0.694 RESID 44 (S): H 7.984 7.984 8.204 -0.220 RESID 45 (V): N 123.544 123.544 119.080 4.464 RESID 45 (V): HA 3.548 3.548 3.836 -0.288 RESID 45 (V): C 177.139 177.139 177.477 -0.338 RESID 45 (V): CA 67.233 67.233 65.592 1.641 RESID 45 (V): CB 31.642 31.642 31.407 0.235 RESID 45 (V): H 8.280 8.280 7.754 0.526 RESID 46 (L): N 119.883 119.883 122.703 -2.820 RESID 46 (L): HA 3.943 3.943 4.045 -0.102 RESID 46 (L): C 180.125 180.125 178.313 1.812 RESID 46 (L): CA 58.600 58.600 58.038 0.562 RESID 46 (L): CB 42.012 42.012 41.407 0.605 RESID 46 (L): H 8.117 8.117 7.436 0.681 RESID 47 (L): N 120.193 120.193 118.730 1.463 RESID 47 (L): HA 4.004 4.004 3.814 0.190 RESID 47 (L): C 178.370 178.370 178.778 -0.408 RESID 47 (L): CA 58.426 58.426 58.806 -0.380 RESID 47 (L): CB 42.055 42.055 41.751 0.305 RESID 47 (L): H 8.933 8.933 8.264 0.669 RESID 48 (S): N 115.861 115.861 114.922 0.939 RESID 48 (S): HA 4.013 4.013 4.167 -0.154 RESID 48 (S): C 175.642 175.642 176.868 -1.226 RESID 48 (S): CA 63.571 63.571 61.605 1.966 RESID 48 (S): CB 62.879 62.879 63.326 -0.447 RESID 48 (S): H 7.996 7.996 7.740 0.256 RESID 49 (L): N 120.673 120.673 123.276 -2.603 RESID 49 (L): HA 4.035 4.035 4.308 -0.273 RESID 49 (L): C 178.229 178.229 179.151 -0.922 RESID 49 (L): CA 58.283 58.283 57.885 0.398 RESID 49 (L): CB 41.946 41.946 41.308 0.638 RESID 49 (L): H 8.352 8.352 8.554 -0.202 RESID 50 (T): N 115.582 115.582 114.785 0.797 RESID 50 (T): HA 3.672 3.672 4.091 -0.419 RESID 50 (T): C 175.877 175.877 177.261 -1.384 RESID 50 (T): CA 68.628 68.628 66.523 2.105 RESID 50 (T): H 7.937 7.937 8.353 -0.416 RESID 51 (V): N 119.774 119.774 122.521 -2.747 RESID 51 (V): HA 3.498 3.498 3.835 -0.337 RESID 51 (V): C 177.162 177.162 177.634 -0.472 RESID 51 (V): CA 67.585 67.585 66.673 0.912 RESID 51 (V): CB 31.521 31.521 31.590 -0.069 RESID 51 (V): H 8.115 8.115 7.988 0.127 RESID 52 (F): N 118.808 118.808 120.503 -1.695 RESID 52 (F): HA 4.122 4.122 4.306 -0.184 RESID 52 (F): C 176.697 176.697 176.784 -0.087 RESID 52 (F): CA 61.771 61.771 60.566 1.205 RESID 52 (F): CB 39.262 39.262 39.213 0.049 RESID 52 (F): H 8.256 8.256 8.516 -0.260 RESID 53 (L): N 117.267 117.267 121.024 -3.757 RESID 53 (L): HA 3.893 3.893 3.537 0.356 RESID 53 (L): C 179.319 179.319 177.871 1.448 RESID 53 (L): CA 57.985 57.985 57.726 0.259 RESID 53 (L): CB 41.827 41.827 41.367 0.460 RESID 53 (L): H 8.443 8.443 7.662 0.781 RESID 54 (L): N 119.762 119.762 118.999 0.763 RESID 54 (L): HA 4.054 4.054 3.979 0.075 RESID 54 (L): C 178.827 178.827 178.892 -0.065 RESID 54 (L): CA 58.105 58.105 57.944 0.161 RESID 54 (L): CB 41.947 41.947 41.949 -0.002 RESID 54 (L): H 8.205 8.205 7.338 0.867 RESID 55 (L): N 118.585 118.585 118.017 0.568 RESID 55 (L): HA 4.077 4.077 4.112 -0.035 RESID 55 (L): C 178.909 178.909 178.553 0.356 RESID 55 (L): CA 58.108 58.108 57.748 0.360 RESID 55 (L): CB 41.979 41.979 41.965 0.014 RESID 55 (L): H 8.179 8.179 7.483 0.696 RESID 56 (I): N 116.079 116.079 115.859 0.220 RESID 56 (I): HA 3.729 3.729 4.040 -0.311 RESID 56 (I): C 176.988 176.988 177.577 -0.589 RESID 56 (I): CA 64.257 64.257 62.479 1.778 RESID 56 (I): CB 37.417 37.417 36.704 0.713 RESID 56 (I): H 8.040 8.040 7.312 0.728 RESID 57 (T): N 110.105 110.105 111.387 -1.282 RESID 57 (T): HA 4.015 4.015 4.192 -0.177 RESID 57 (T): C 175.435 175.435 175.784 -0.349 RESID 57 (T): CA 65.067 65.067 65.049 0.018 RESID 57 (T): CB 69.179 69.179 69.200 -0.021 RESID 57 (T): H 7.655 7.655 7.724 -0.069 RESID 58 (E): N 117.313 117.313 121.171 -3.858 RESID 58 (E): HA 4.333 4.333 4.263 0.070 RESID 58 (E): C 176.940 176.940 178.190 -1.250 RESID 58 (E): CA 57.068 57.068 57.683 -0.615 RESID 58 (E): CB 29.396 29.396 29.706 -0.310 RESID 58 (E): H 7.521 7.521 8.276 -0.755 RESID 59 (I): N 114.870 114.870 114.345 0.525 RESID 59 (I): HA 4.089 4.089 4.112 -0.023 RESID 59 (I): C 175.456 175.456 176.089 -0.633 RESID 59 (I): CA 62.434 62.434 62.085 0.349 RESID 59 (I): CB 38.657 38.657 39.112 -0.455 RESID 59 (I): H 7.579 7.579 7.380 0.199 RESID 60 (I): N 119.354 119.354 119.636 -0.282 RESID 60 (I): HA 4.304 4.304 3.906 0.398 RESID 60 (I): CA 59.617 59.617 61.785 -2.168 RESID 60 (I): CB 38.862 38.862 36.521 2.341 RESID 60 (I): H 7.629 7.629 7.581 0.048 RESID 61 (P): HA 4.400 4.400 4.292 0.108 RESID 61 (P): C 177.144 177.144 176.953 0.191 RESID 61 (P): CA 63.808 63.808 64.159 -0.351 RESID 61 (P): CB 31.882 31.882 32.214 -0.332 RESID 62 (S): N 114.474 114.474 114.550 -0.076 RESID 62 (S): HA 4.434 4.434 4.511 -0.077 RESID 62 (S): C 175.161 175.161 174.104 1.057 RESID 62 (S): CA 59.047 59.047 58.439 0.608 RESID 62 (S): CB 63.704 63.704 61.795 1.909 RESID 62 (S): H 8.186 8.186 7.941 0.245 RESID 63 (T): N 113.573 113.573 120.129 -6.556 RESID 63 (T): HA 4.319 4.319 4.510 -0.191 RESID 63 (T): C 174.834 174.834 173.648 1.186 RESID 63 (T): CA 62.377 62.377 61.944 0.433 RESID 63 (T): CB 69.422 69.422 69.018 0.404 RESID 63 (T): H 7.963 7.963 8.284 -0.321 RESID 64 (S): N 116.598 116.598 116.302 0.296 RESID 64 (S): HA 4.428 4.428 4.619 -0.191 RESID 64 (S): C 174.618 174.618 174.905 -0.287 RESID 64 (S): CA 59.045 59.045 57.966 1.079 RESID 64 (S): CB 63.700 63.700 64.026 -0.326 RESID 64 (S): H 8.052 8.052 7.563 0.489 RESID 65 (S): N 116.673 116.673 123.280 -6.607 RESID 65 (S): HA 4.432 4.432 4.457 -0.025 RESID 65 (S): C 174.335 174.335 175.482 -1.147 RESID 65 (S): CA 58.927 58.927 59.644 -0.717 RESID 65 (S): CB 63.621 63.621 63.413 0.208 RESID 65 (S): H 8.114 8.114 8.761 -0.647 RESID 66 (V): N 119.054 119.054 117.328 1.726 RESID 66 (V): HA 4.170 4.170 4.023 0.147 RESID 66 (V): C 175.278 175.278 175.931 -0.653 RESID 66 (V): CA 62.062 62.062 63.214 -1.152 RESID 66 (V): CB 32.629 32.629 31.602 1.027 RESID 66 (V): H 7.740 7.740 7.870 -0.130 RESID 67 (S): N 118.882 118.882 115.921 2.961 RESID 67 (S): HA 4.704 4.704 4.871 -0.167 RESID 67 (S): CA 56.715 56.715 55.759 0.956 RESID 67 (S): CB 63.624 63.624 64.734 -1.110 RESID 67 (S): H 8.060 8.060 7.548 0.512 RESID 68 (P): HA 4.400 4.400 4.488 -0.088 RESID 68 (P): C 176.925 176.925 176.545 0.380 RESID 68 (P): CA 63.748 63.748 62.663 1.085 RESID 68 (P): CB 32.005 32.005 32.145 -0.140 RESID 69 (S): N 114.930 114.930 113.477 1.453 RESID 69 (S): HA 4.422 4.422 4.725 -0.303 RESID 69 (S): C 175.617 175.617 174.991 0.626 RESID 69 (S): CA 58.697 58.697 57.141 1.556 RESID 69 (S): CB 63.804 63.804 65.839 -2.035 RESID 69 (S): H 8.205 8.205 8.325 -0.120 RESID 70 (I): N 120.840 120.840 122.883 -2.043 RESID 70 (I): HA 3.992 3.992 4.096 -0.104 RESID 70 (I): C 177.524 177.524 177.077 0.447 RESID 70 (I): CA 64.335 64.335 61.742 2.593 RESID 70 (I): CB 37.460 37.460 38.318 -0.858 RESID 70 (I): H 8.283 8.283 8.718 -0.435 RESID 71 (G): N 107.823 107.823 107.779 0.044 RESID 71 (G): C 175.296 175.296 176.175 -0.879 RESID 71 (G): CA 47.455 47.455 47.060 0.395 RESID 71 (G): H 8.557 8.557 8.648 -0.091 RESID 72 (E): N 120.835 120.835 120.999 -0.164 RESID 72 (E): HA 3.847 3.847 4.135 -0.288 RESID 72 (E): C 178.198 178.198 178.162 0.036 RESID 72 (E): CA 60.117 60.117 58.087 2.030 RESID 72 (E): CB 29.393 29.393 29.704 -0.311 RESID 72 (E): H 7.922 7.922 7.705 0.217 RESID 73 (Y): N 117.375 117.375 122.033 -4.658 RESID 73 (Y): HA 4.162 4.162 4.245 -0.083 RESID 73 (Y): C 179.912 179.912 177.037 2.875 RESID 73 (Y): CA 62.155 62.155 61.318 0.837 RESID 73 (Y): CB 38.766 38.766 38.703 0.063 RESID 73 (Y): H 8.062 8.062 7.848 0.214 RESID 74 (L): N 121.493 121.493 118.656 2.837 RESID 74 (L): HA 4.049 4.049 3.694 0.355 RESID 74 (L): C 178.063 178.063 178.916 -0.853 RESID 74 (L): CA 58.495 58.495 57.434 1.061 RESID 74 (L): CB 41.847 41.847 41.801 0.046 RESID 74 (L): H 8.552 8.552 8.827 -0.275 RESID 75 (L): N 120.375 120.375 120.657 -0.282 RESID 75 (L): HA 4.040 4.040 4.057 -0.017 RESID 75 (L): C 178.515 178.515 178.146 0.369 RESID 75 (L): CA 58.638 58.638 58.067 0.571 RESID 75 (L): CB 42.039 42.039 41.706 0.333 RESID 75 (L): H 8.276 8.276 7.429 0.847 RESID 76 (F): N 116.626 116.626 117.695 -1.069 RESID 76 (F): HA 4.079 4.079 4.158 -0.079 RESID 76 (F): C 177.399 177.399 178.079 -0.680 RESID 76 (F): CA 61.734 61.734 61.182 0.552 RESID 76 (F): CB 38.741 38.741 38.383 0.358 RESID 76 (F): H 8.454 8.454 7.856 0.598 RESID 77 (T): N 116.080 116.080 116.252 -0.172 RESID 77 (T): HA 3.687 3.687 3.729 -0.042 RESID 77 (T): C 176.018 176.018 176.644 -0.626 RESID 77 (T): CA 68.640 68.640 66.858 1.782 RESID 77 (T): H 8.224 8.224 8.459 -0.235 RESID 78 (M): N 119.394 119.394 120.713 -1.319 RESID 78 (M): HA 4.129 4.129 3.962 0.167 RESID 78 (M): C 179.608 179.608 178.147 1.461 RESID 78 (M): CA 58.831 58.831 59.981 -1.150 RESID 78 (M): CB 31.590 31.590 32.492 -0.902 RESID 78 (M): H 8.372 8.372 7.690 0.682 RESID 79 (I): N 121.819 121.819 117.757 4.062 RESID 79 (I): HA 3.550 3.550 3.772 -0.222 RESID 79 (I): C 176.426 176.426 178.249 -1.823 RESID 79 (I): CA 65.876 65.876 62.275 3.601 RESID 79 (I): CB 37.673 37.673 36.030 1.643 RESID 79 (I): H 8.391 8.391 7.539 0.852 RESID 80 (F): N 119.916 119.916 121.877 -1.961 RESID 80 (F): HA 4.053 4.053 4.064 -0.011 RESID 80 (F): C 178.568 178.568 177.132 1.436 RESID 80 (F): CA 62.307 62.307 62.246 0.061 RESID 80 (F): CB 38.774 38.774 39.582 -0.808 RESID 80 (F): H 8.479 8.479 8.093 0.386 RESID 81 (V): N 120.191 120.191 116.152 4.039 RESID 81 (V): HA 3.453 3.453 3.690 -0.237 RESID 81 (V): C 178.225 178.225 177.857 0.368 RESID 81 (V): CA 67.408 67.408 66.350 1.058 RESID 81 (V): CB 31.556 31.556 30.677 0.878 RESID 81 (V): H 8.928 8.928 8.777 0.151 RESID 82 (T): N 115.930 115.930 118.026 -2.096 RESID 82 (T): HA 3.636 3.636 3.942 -0.306 RESID 82 (T): C 176.420 176.420 176.658 -0.238 RESID 82 (T): CA 68.570 68.570 67.016 1.554 RESID 82 (T): CB 68.202 68.202 68.651 -0.449 RESID 82 (T): H 7.969 7.969 7.622 0.347 RESID 83 (L): N 119.780 119.780 120.404 -0.624 RESID 83 (L): HA 3.847 3.847 4.045 -0.198 RESID 83 (L): C 178.214 178.214 178.906 -0.692 RESID 83 (L): CA 58.237 58.237 57.380 0.857 RESID 83 (L): CB 41.791 41.791 41.524 0.267 RESID 83 (L): H 8.483 8.483 7.416 1.067 RESID 84 (S): N 114.559 114.559 115.573 -1.014 RESID 84 (S): HA 4.099 4.099 4.244 -0.145 RESID 84 (S): C 176.799 176.799 176.741 0.058 RESID 84 (S): CA 63.609 63.609 61.633 1.976 RESID 84 (S): CB 63.110 63.110 62.608 0.502 RESID 84 (S): H 8.023 8.023 7.641 0.382 RESID 85 (I): N 123.962 123.962 121.999 1.963 RESID 85 (I): HA 3.604 3.604 3.833 -0.229 RESID 85 (I): C 177.487 177.487 177.159 0.328 RESID 85 (I): CA 65.759 65.759 65.396 0.363 RESID 85 (I): CB 37.887 37.887 38.348 -0.461 RESID 85 (I): H 8.054 8.054 7.492 0.562 RESID 86 (V): N 118.744 118.744 118.183 0.561 RESID 86 (V): HA 3.519 3.519 3.530 -0.011 RESID 86 (V): C 177.557 177.557 177.865 -0.308 RESID 86 (V): CA 67.535 67.535 66.428 1.107 RESID 86 (V): CB 31.466 31.466 31.488 -0.022 RESID 86 (V): H 8.158 8.158 7.512 0.646 RESID 87 (I): N 117.206 117.206 119.949 -2.743 RESID 87 (I): HA 3.604 3.604 4.102 -0.498 RESID 87 (I): C 177.283 177.283 178.127 -0.844 RESID 87 (I): CA 65.676 65.676 63.414 2.262 RESID 87 (I): CB 37.589 37.589 36.510 1.079 RESID 87 (I): H 8.459 8.459 7.780 0.679 RESID 88 (T): N 116.158 116.158 116.865 -0.707 RESID 88 (T): HA 3.672 3.672 4.103 -0.431 RESID 88 (T): C 175.485 175.485 177.249 -1.764 RESID 88 (T): CA 68.549 68.549 67.008 1.541 RESID 88 (T): CB 68.127 68.127 68.361 -0.234 RESID 88 (T): H 7.776 7.776 7.886 -0.110 RESID 89 (V): N 117.985 117.985 120.505 -2.520 RESID 89 (V): HA 3.543 3.543 3.748 -0.205 RESID 89 (V): C 177.393 177.393 177.627 -0.234 RESID 89 (V): CA 66.590 66.590 66.400 0.190 RESID 89 (V): CB 31.778 31.778 31.285 0.493 RESID 89 (V): H 8.206 8.206 7.571 0.635 RESID 90 (F): N 116.709 116.709 119.591 -2.882 RESID 90 (F): HA 4.378 4.378 4.212 0.166 RESID 90 (F): C 177.305 177.305 178.121 -0.816 RESID 90 (F): CA 61.119 61.119 61.407 -0.288 RESID 90 (F): CB 39.385 39.385 37.971 1.414 RESID 90 (F): H 7.956 7.956 7.294 0.662 RESID 91 (V): N 116.565 116.565 119.150 -2.585 RESID 91 (V): HA 3.835 3.835 3.703 0.132 RESID 91 (V): C 176.927 176.927 177.004 -0.077 RESID 91 (V): CA 65.347 65.347 66.059 -0.712 RESID 91 (V): CB 31.867 31.867 31.662 0.205 RESID 91 (V): H 8.239 8.239 8.516 -0.277 RESID 92 (L): N 117.443 117.443 115.573 1.870 RESID 92 (L): HA 4.194 4.194 4.189 0.005 RESID 92 (L): C 177.180 177.180 177.994 -0.814 RESID 92 (L): CA 56.184 56.184 55.614 0.570 RESID 92 (L): CB 41.944 41.944 42.097 -0.153 RESID 92 (L): H 7.967 7.967 7.451 0.516 RESID 93 (N): N 116.705 116.705 117.632 -0.927 RESID 93 (N): HA 4.647 4.647 4.505 0.142 RESID 93 (N): C 175.129 175.129 175.553 -0.424 RESID 93 (N): CA 53.854 53.854 55.429 -1.575 RESID 93 (N): CB 39.395 39.395 39.249 0.146 RESID 93 (N): H 7.683 7.683 7.523 0.160 RESID 94 (V): N 118.224 118.224 113.830 4.394 RESID 94 (V): HA 3.961 3.961 4.097 -0.136 RESID 94 (V): C 175.600 175.600 173.960 1.640 RESID 94 (V): CA 62.825 62.825 61.039 1.786 RESID 94 (V): CB 32.214 32.214 34.621 -2.407 RESID 94 (V): H 7.627 7.627 7.361 0.266 RESID 95 (H): N 120.999 120.999 117.502 3.497 RESID 95 (H): HA 4.593 4.593 4.831 -0.238 RESID 95 (H): C 174.146 174.146 174.168 -0.022 RESID 95 (H): CA 55.666 55.666 55.375 0.291 RESID 95 (H): CB 29.736 29.736 30.142 -0.406 RESID 95 (H): H 8.263 8.263 8.139 0.124 RESID 96 (H): N 122.740 122.740 118.136 4.604 RESID 96 (H): HA 4.633 4.633 4.607 0.026 RESID 96 (H): CA 55.895 55.895 55.934 -0.039 RESID 96 (H): CB 29.750 29.750 30.114 -0.364 RESID 96 (H): H 8.298 8.298 7.930 0.368 RESID 97 (R): N 118.503 118.503 121.723 -3.220 RESID 97 (R): HA 4.312 4.312 4.521 -0.209 RESID 97 (R): C 175.776 175.776 175.456 0.320 RESID 97 (R): CA 56.225 56.225 55.852 0.373 RESID 97 (R): CB 30.912 30.912 29.316 1.596 RESID 97 (R): H 8.250 8.250 8.177 0.073 RESID 98 (S): N 118.482 118.482 120.562 -2.080 RESID 98 (S): HA 4.722 4.722 4.914 -0.192 RESID 98 (S): CA 56.547 56.547 55.857 0.690 RESID 98 (S): CB 63.624 63.624 64.059 -0.436 RESID 98 (S): H 8.254 8.254 8.075 0.179 RESID 99 (P): HA 4.403 4.403 4.415 -0.012 RESID 99 (P): C 176.899 176.899 176.875 0.024 RESID 99 (P): CA 63.701 63.701 64.799 -1.098 RESID 99 (P): CB 31.949 31.949 32.192 -0.243 RESID 100 (E): N 120.187 120.187 114.988 5.199 RESID 100 (E): HA 4.288 4.288 4.327 -0.039 RESID 100 (E): C 176.593 176.593 174.820 1.773 RESID 100 (E): CA 56.722 56.722 56.421 0.301 RESID 100 (E): CB 29.999 29.999 30.113 -0.114 RESID 100 (E): H 8.401 8.401 8.349 0.052 RESID 101 (T): N 113.968 113.968 114.501 -0.533 RESID 101 (T): HA 4.286 4.286 4.332 -0.046 RESID 101 (T): C 174.525 174.525 174.705 -0.180 RESID 101 (T): CA 61.956 61.956 62.681 -0.725 RESID 101 (T): CB 69.697 69.697 69.130 0.566 RESID 101 (T): H 7.945 7.945 7.903 0.042 RESID 102 (H): N 120.322 120.322 121.935 -1.613 RESID 102 (H): HA 4.741 4.741 4.567 0.174 RESID 102 (H): C 174.783 174.783 175.803 -1.020 RESID 102 (H): CA 55.701 55.701 57.009 -1.308 RESID 102 (H): CB 29.093 29.093 30.370 -1.277 RESID 102 (H): H 8.455 8.455 8.797 -0.342 RESID 103 (T): N 114.282 114.282 115.723 -1.441 RESID 103 (T): HA 4.352 4.352 4.516 -0.164 RESID 103 (T): C 175.104 175.104 175.105 -0.001 RESID 103 (T): CA 62.057 62.057 61.641 0.416 RESID 103 (T): CB 69.966 69.966 69.476 0.490 RESID 103 (T): H 8.069 8.069 7.709 0.360 RESID 104 (G): N 111.159 111.159 108.753 2.406 RESID 104 (G): C 174.776 174.776 174.747 0.029 RESID 104 (G): CA 45.588 45.588 44.824 0.764 RESID 104 (G): H 8.393 8.393 8.576 -0.183 RESID 105 (G): N 108.657 108.657 107.203 1.454 RESID 105 (G): C 174.957 174.957 174.439 0.518 RESID 105 (G): CA 45.612 45.612 44.758 0.855 RESID 105 (G): H 8.275 8.275 8.409 -0.134 RESID 106 (G): N 108.870 108.870 109.961 -1.091 RESID 106 (G): C 174.877 174.877 173.309 1.568 RESID 106 (G): CA 45.665 45.665 44.659 1.006 RESID 106 (G): H 8.357 8.357 8.200 0.157 RESID 107 (G): N 108.476 108.476 107.429 1.047 RESID 107 (G): C 174.877 174.877 174.823 0.054 RESID 107 (G): CA 45.696 45.696 45.230 0.466 RESID 107 (G): H 8.330 8.330 8.276 0.054 RESID 108 (G): N 108.486 108.486 109.836 -1.350 RESID 108 (G): C 175.345 175.345 175.295 0.050 RESID 108 (G): CA 45.763 45.763 45.074 0.689 RESID 108 (G): H 8.328 8.328 8.609 -0.281 RESID 109 (I): N 120.433 120.433 119.503 0.930 RESID 109 (I): HA 3.968 3.968 3.960 0.008 RESID 109 (I): C 176.127 176.127 176.950 -0.823 RESID 109 (I): CA 62.735 62.735 63.364 -0.629 RESID 109 (I): CB 38.125 38.125 37.664 0.461 RESID 109 (I): H 8.192 8.192 8.051 0.141 RESID 110 (D): N 121.148 121.148 119.619 1.529 RESID 110 (D): HA 4.306 4.306 4.527 -0.221 RESID 110 (D): C 177.651 177.651 178.501 -0.850 RESID 110 (D): CA 56.776 56.776 57.822 -1.046 RESID 110 (D): CB 41.097 41.097 40.545 0.552 RESID 110 (D): H 8.427 8.427 8.797 -0.370 RESID 111 (R): N 119.228 119.228 119.252 -0.024 RESID 111 (R): HA 3.996 3.996 4.391 -0.395 RESID 111 (R): C 177.786 177.786 178.791 -1.005 RESID 111 (R): CA 58.942 58.942 58.963 -0.021 RESID 111 (R): CB 30.196 30.196 29.665 0.531 RESID 111 (R): H 7.850 7.850 8.404 -0.554 RESID 112 (I): N 118.000 118.000 119.631 -1.631 RESID 112 (I): HA 3.813 3.813 4.135 -0.322 RESID 112 (I): C 177.496 177.496 177.928 -0.432 RESID 112 (I): CA 64.812 64.812 62.223 2.589 RESID 112 (I): CB 37.727 37.727 36.895 0.832 RESID 112 (I): H 7.764 7.764 7.783 -0.019 RESID 113 (F): N 118.367 118.367 122.100 -3.733 RESID 113 (F): HA 4.255 4.255 4.306 -0.051 RESID 113 (F): C 177.218 177.218 177.382 -0.164 RESID 113 (F): CA 61.433 61.433 62.375 -0.942 RESID 113 (F): CB 38.807 38.807 39.231 -0.424 RESID 113 (F): H 7.963 7.963 7.927 0.036 RESID 114 (L): N 118.921 118.921 117.256 1.665 RESID 114 (L): HA 3.997 3.997 3.945 0.052 RESID 114 (L): C 178.297 178.297 178.468 -0.171 RESID 114 (L): CA 58.611 58.611 58.202 0.409 RESID 114 (L): CB 41.952 41.952 41.294 0.658 RESID 114 (L): H 7.939 7.939 8.031 -0.092 RESID 115 (W): N 117.464 117.464 119.500 -2.036 RESID 115 (W): HA 4.374 4.374 4.387 -0.013 RESID 115 (W): C 178.572 178.572 178.266 0.306 RESID 115 (W): CA 60.922 60.922 59.804 1.118 RESID 115 (W): CB 28.507 28.507 29.788 -1.281 RESID 115 (W): H 7.969 7.969 7.644 0.325 RESID 116 (M): N 117.069 117.069 118.932 -1.863 RESID 116 (M): HA 4.065 4.065 4.234 -0.169 RESID 116 (M): C 177.425 177.425 178.194 -0.769 RESID 116 (M): CA 59.289 59.289 59.134 0.155 RESID 116 (M): CB 31.692 31.692 32.546 -0.854 RESID 116 (M): H 8.465 8.465 7.735 0.730 RESID 117 (F): N 118.755 118.755 117.585 1.170 RESID 117 (F): HA 4.099 4.099 4.048 0.051 RESID 117 (F): C 177.965 177.965 178.195 -0.230 RESID 117 (F): CA 61.708 61.708 62.198 -0.490 RESID 117 (F): CB 39.185 39.185 38.246 0.939 RESID 117 (F): H 8.418 8.418 7.859 0.559 RESID 118 (I): N 119.133 119.133 115.367 3.766 RESID 118 (I): HA 3.344 3.344 3.901 -0.557 RESID 118 (I): C 177.244 177.244 177.624 -0.380 RESID 118 (I): CA 65.825 65.825 64.301 1.524 RESID 118 (I): CB 37.548 37.548 37.766 -0.218 RESID 118 (I): H 8.266 8.266 7.725 0.541 RESID 119 (I): N 118.846 118.846 121.480 -2.634 RESID 119 (I): HA 3.572 3.572 3.898 -0.326 RESID 119 (I): C 177.523 177.523 177.648 -0.125 RESID 119 (I): CA 65.889 65.889 65.146 0.743 RESID 119 (I): CB 37.564 37.564 38.272 -0.708 RESID 119 (I): H 8.308 8.308 7.311 0.997 RESID 120 (V): N 119.228 119.228 117.111 2.117 RESID 120 (V): HA 3.508 3.508 3.780 -0.272 RESID 120 (V): C 177.651 177.651 177.497 0.154 RESID 120 (V): CA 67.601 67.601 65.768 1.833 RESID 120 (V): CB 31.406 31.406 31.346 0.060 RESID 120 (V): H 8.399 8.399 7.972 0.427 RESID 121 (C): N 117.151 117.151 119.532 -2.381 RESID 121 (C): HA 3.903 3.903 4.191 -0.288 RESID 121 (C): C 177.719 177.719 177.096 0.623 RESID 121 (C): CA 64.298 64.298 63.791 0.506 RESID 121 (C): CB 26.677 26.677 26.467 0.210 RESID 121 (C): H 8.008 8.008 7.566 0.442 RESID 122 (L): N 121.402 121.402 120.148 1.254 RESID 122 (L): HA 3.983 3.983 4.211 -0.228 RESID 122 (L): C 178.282 178.282 178.991 -0.709 RESID 122 (L): CA 58.545 58.545 57.560 0.985 RESID 122 (L): CB 41.966 41.966 41.287 0.679 RESID 122 (L): H 8.417 8.417 7.691 0.726 RESID 123 (L): N 118.543 118.543 121.054 -2.511 RESID 123 (L): HA 3.920 3.920 4.089 -0.169 RESID 123 (L): C 179.028 179.028 178.656 0.372 RESID 123 (L): CA 58.117 58.117 58.565 -0.448 RESID 123 (L): CB 42.056 42.056 41.043 1.013 RESID 123 (L): H 8.590 8.590 7.675 0.915 RESID 124 (G): N 104.896 104.896 105.108 -0.212 RESID 124 (G): C 173.932 173.932 176.150 -2.218 RESID 124 (G): CA 47.227 47.227 47.477 -0.250 RESID 124 (G): H 8.601 8.601 8.454 0.147 RESID 125 (T): N 115.403 115.403 119.192 -3.789 RESID 125 (T): HA 3.686 3.686 3.909 -0.223 RESID 125 (T): C 176.407 176.407 176.591 -0.184 RESID 125 (T): CA 67.565 67.565 66.914 0.651 RESID 125 (T): CB 68.143 68.143 68.825 -0.682 RESID 125 (T): H 7.734 7.734 7.434 0.300 RESID 126 (V): N 119.056 119.056 121.587 -2.531 RESID 126 (V): HA 3.539 3.539 3.610 -0.071 RESID 126 (V): C 177.628 177.628 177.864 -0.236 RESID 126 (V): CA 66.601 66.601 66.477 0.124 RESID 126 (V): CB 31.494 31.494 31.903 -0.409 RESID 126 (V): H 8.015 8.015 8.069 -0.054 RESID 127 (G): N 104.644 104.644 106.176 -1.532 RESID 127 (G): C 173.933 173.933 176.133 -2.200 RESID 127 (G): CA 47.281 47.281 46.903 0.378 RESID 127 (G): H 8.248 8.248 8.307 -0.059 RESID 128 (L): N 117.354 117.354 121.027 -3.673 RESID 128 (L): HA 4.012 4.012 4.122 -0.110 RESID 128 (L): C 177.443 177.443 176.888 0.555 RESID 128 (L): CA 56.626 56.626 56.816 -0.190 RESID 128 (L): CB 42.260 42.260 42.094 0.166 RESID 128 (L): H 7.568 7.568 7.474 0.094 RESID 129 (F): N 113.971 113.971 114.375 -0.404 RESID 129 (F): HA 4.458 4.458 4.480 -0.022 RESID 129 (F): C 176.216 176.216 174.784 1.432 RESID 129 (F): CA 58.385 58.385 57.951 0.434 RESID 129 (F): CB 39.719 39.719 39.723 -0.004 RESID 129 (F): H 7.639 7.639 7.547 0.092 RESID 130 (L): N 117.752 117.752 117.038 0.714 RESID 130 (L): HA 4.433 4.433 4.058 0.375 RESID 130 (L): CA 54.156 54.156 55.344 -1.188 RESID 130 (L): H 8.099 8.099 7.139 0.960 RESID 131 (P): HA 4.450 4.450 4.751 -0.301 RESID 131 (P): CA 63.899 63.899 61.917 1.982 RESID 132 (P): HA 4.262 4.262 4.409 -0.147 RESID 132 (P): C 177.616 177.616 178.811 -1.195 RESID 132 (P): CA 64.980 64.980 65.347 -0.366 RESID 132 (P): CB 31.625 31.625 31.925 -0.300 RESID 133 (W): N 115.508 115.508 119.378 -3.870 RESID 133 (W): HA 4.592 4.592 4.495 0.097 RESID 133 (W): C 176.842 176.842 176.359 0.483 RESID 133 (W): CA 57.283 57.283 59.716 -2.433 RESID 133 (W): CB 28.596 28.596 29.311 -0.715 RESID 133 (W): H 7.311 7.311 8.309 -0.998 RESID 134 (L): N 119.570 119.570 117.521 2.049 RESID 134 (L): HA 4.177 4.177 4.627 -0.450 RESID 134 (L): C 175.768 175.768 176.328 -0.560 RESID 134 (L): CA 55.621 55.621 54.285 1.336 RESID 134 (L): CB 42.648 42.648 42.187 0.461 RESID 134 (L): H 7.453 7.453 7.402 0.050 RESID 135 (A): N 119.004 119.004 122.895 -3.891 RESID 135 (A): HA 4.223 4.223 4.518 -0.295 RESID 135 (A): C 177.170 177.170 178.438 -1.268 RESID 135 (A): CA 52.456 52.456 53.063 -0.607 RESID 135 (A): CB 19.736 19.736 20.269 -0.533 RESID 135 (A): H 7.541 7.541 8.111 -0.570 RESID 136 (G): N 105.879 105.879 107.788 -1.909 RESID 136 (G): C 173.042 173.042 174.380 -1.338 RESID 136 (G): CA 45.693 45.693 44.700 0.993 RESID 136 (G): H 7.846 7.846 8.295 -0.449 N HA C CA CB H RESID 6 (L): -1.100 -0.287 ----- 2.477 -0.679 0.184 RESID 7 (P): ----- -0.188 0.406 2.615 -0.934 ----- RESID 8 (L): 0.795 -0.055 -0.442 0.434 0.423 -0.429 RESID 9 (F): -0.745 0.045 0.494 -0.062 0.505 0.116 RESID 10 (Y): -1.189 0.351 0.555 1.059 0.681 -0.299 RESID 11 (T): -0.791 -0.017 -0.557 0.582 -0.281 0.239 RESID 12 (I): -0.233 -0.152 -1.500 2.261 1.310 0.313 RESID 13 (N): -4.600 -0.093 -1.754 0.429 0.716 0.278 RESID 14 (L): -3.693 0.190 -0.454 0.128 -0.327 0.124 RESID 15 (I): -2.183 -0.097 ----- 2.484 -0.595 0.746 RESID 17 (P): ----- -0.223 -1.187 1.365 0.034 ----- RESID 18 (C): -3.625 0.007 1.000 0.705 -0.150 0.031 RESID 19 (L): 3.818 -0.186 -0.610 1.136 0.453 1.202 RESID 20 (L): -1.481 0.077 -0.688 -0.001 0.160 0.863 RESID 21 (I): 2.783 -0.122 -0.434 0.423 0.780 -0.047 RESID 22 (S): -1.246 -0.188 0.121 1.190 -0.237 0.696 RESID 23 (C): -1.463 -0.043 1.157 -0.000 0.201 -0.522 RESID 24 (L): -3.329 0.152 -0.595 -0.368 -0.020 0.330 RESID 25 (T): 2.683 -0.308 -0.757 2.616 ----- 0.309 RESID 26 (V): -3.474 -0.248 -0.601 1.165 0.705 0.418 RESID 27 (L): -2.977 0.025 -1.233 0.351 1.006 -0.287 RESID 28 (V): -3.694 -0.229 -2.398 -0.461 0.483 0.261 RESID 29 (F): -4.354 -0.032 0.287 -0.337 0.704 -0.039 RESID 30 (Y): -1.965 -0.125 0.489 0.704 -0.136 0.437 RESID 31 (L): 0.075 -0.198 ----- 1.707 -1.070 0.194 RESID 34 (E): ----- ----- 0.061 1.447 ----- ----- RESID 35 (C): -0.287 -0.351 -1.422 1.549 -0.219 -0.598 RESID 36 (G): -0.546 ----- -0.622 0.015 ----- -0.102 RESID 37 (E): 0.289 -0.062 -1.354 -1.345 0.088 -0.226 RESID 38 (K): 5.541 0.042 -0.668 -1.067 -0.481 -0.141 RESID 39 (I): -4.549 -0.090 -0.793 0.158 ----- -0.072 RESID 40 (T): 1.843 -0.091 -0.663 0.693 ----- 0.087 RESID 41 (L): 0.255 -0.046 0.853 0.175 0.127 0.744 RESID 42 (C): 1.076 -0.085 -0.451 0.685 -0.742 0.386 RESID 43 (I): -2.506 -0.109 -0.313 0.417 0.283 0.947 RESID 44 (S): -0.665 -0.176 0.355 0.694 ----- -0.220 RESID 45 (V): 4.464 -0.288 -0.338 1.641 0.235 0.526 RESID 46 (L): -2.820 -0.102 1.812 0.562 0.605 0.681 RESID 47 (L): 1.463 0.190 -0.408 -0.380 0.305 0.669 RESID 48 (S): 0.939 -0.154 -1.226 1.966 -0.447 0.256 RESID 49 (L): -2.603 -0.273 -0.922 0.398 0.638 -0.202 RESID 50 (T): 0.797 -0.419 -1.384 2.105 ----- -0.416 RESID 51 (V): -2.747 -0.337 -0.472 0.912 -0.069 0.127 RESID 52 (F): -1.695 -0.184 -0.087 1.205 0.049 -0.260 RESID 53 (L): -3.757 0.356 1.448 0.259 0.460 0.781 RESID 54 (L): 0.763 0.075 -0.065 0.161 -0.002 0.867 RESID 55 (L): 0.568 -0.035 0.356 0.360 0.014 0.696 RESID 56 (I): 0.220 -0.311 -0.589 1.778 0.713 0.728 RESID 57 (T): -1.282 -0.177 -0.349 0.018 -0.021 -0.069 RESID 58 (E): -3.858 0.070 -1.250 -0.615 -0.310 -0.755 RESID 59 (I): 0.525 -0.023 -0.633 0.349 -0.455 0.199 RESID 60 (I): -0.282 0.398 ----- -2.168 2.341 0.048 RESID 61 (P): ----- 0.108 0.191 -0.351 -0.332 ----- RESID 62 (S): -0.076 -0.077 1.057 0.608 1.909 0.245 RESID 63 (T): -6.556 -0.191 1.186 0.433 0.404 -0.321 RESID 64 (S): 0.296 -0.191 -0.287 1.079 -0.326 0.489 RESID 65 (S): -6.607 -0.025 -1.147 -0.717 0.208 -0.647 RESID 66 (V): 1.726 0.147 -0.653 -1.152 1.027 -0.130 RESID 67 (S): 2.961 -0.167 ----- 0.956 -1.110 0.512 RESID 68 (P): ----- -0.088 0.380 1.085 -0.140 ----- RESID 69 (S): 1.453 -0.303 0.626 1.556 -2.035 -0.120 RESID 70 (I): -2.043 -0.104 0.447 2.593 -0.858 -0.435 RESID 71 (G): 0.044 ----- -0.879 0.395 ----- -0.091 RESID 72 (E): -0.164 -0.288 0.036 2.030 -0.311 0.217 RESID 73 (Y): -4.658 -0.083 2.875 0.837 0.063 0.214 RESID 74 (L): 2.837 0.355 -0.853 1.061 0.046 -0.275 RESID 75 (L): -0.282 -0.017 0.369 0.571 0.333 0.847 RESID 76 (F): -1.069 -0.079 -0.680 0.552 0.358 0.598 RESID 77 (T): -0.172 -0.042 -0.626 1.782 ----- -0.235 RESID 78 (M): -1.319 0.167 1.461 -1.150 -0.902 0.682 RESID 79 (I): 4.062 -0.222 -1.823 3.601 1.643 0.852 RESID 80 (F): -1.961 -0.011 1.436 0.061 -0.808 0.386 RESID 81 (V): 4.039 -0.237 0.368 1.058 0.878 0.151 RESID 82 (T): -2.096 -0.306 -0.238 1.554 -0.449 0.347 RESID 83 (L): -0.624 -0.198 -0.692 0.857 0.267 1.067 RESID 84 (S): -1.014 -0.145 0.058 1.976 0.502 0.382 RESID 85 (I): 1.963 -0.229 0.328 0.363 -0.461 0.562 RESID 86 (V): 0.561 -0.011 -0.308 1.107 -0.022 0.646 RESID 87 (I): -2.743 -0.498 -0.844 2.262 1.079 0.679 RESID 88 (T): -0.707 -0.431 -1.764 1.541 -0.234 -0.110 RESID 89 (V): -2.520 -0.205 -0.234 0.190 0.493 0.635 RESID 90 (F): -2.882 0.166 -0.816 -0.288 1.414 0.662 RESID 91 (V): -2.585 0.132 -0.077 -0.712 0.205 -0.277 RESID 92 (L): 1.870 0.005 -0.814 0.570 -0.153 0.516 RESID 93 (N): -0.927 0.142 -0.424 -1.575 0.146 0.160 RESID 94 (V): 4.394 -0.136 1.640 1.786 -2.407 0.266 RESID 95 (H): 3.497 -0.238 -0.022 0.291 -0.406 0.124 RESID 96 (H): 4.604 0.026 ----- -0.039 -0.364 0.368 RESID 97 (R): -3.220 -0.209 0.320 0.373 1.596 0.073 RESID 98 (S): -2.080 -0.192 ----- 0.690 -0.436 0.179 RESID 99 (P): ----- -0.012 0.024 -1.098 -0.243 ----- RESID 100 (E): 5.199 -0.039 1.773 0.301 -0.114 0.052 RESID 101 (T): -0.533 -0.046 -0.180 -0.725 0.566 0.042 RESID 102 (H): -1.613 0.174 -1.020 -1.308 -1.277 -0.342 RESID 103 (T): -1.441 -0.164 -0.001 0.416 0.490 0.360 RESID 104 (G): 2.406 ----- 0.029 0.764 ----- -0.183 RESID 105 (G): 1.454 ----- 0.518 0.855 ----- -0.134 RESID 106 (G): -1.091 ----- 1.568 1.006 ----- 0.157 RESID 107 (G): 1.047 ----- 0.054 0.466 ----- 0.054 RESID 108 (G): -1.350 ----- 0.050 0.689 ----- -0.281 RESID 109 (I): 0.930 0.008 -0.823 -0.629 0.461 0.141 RESID 110 (D): 1.529 -0.221 -0.850 -1.046 0.552 -0.370 RESID 111 (R): -0.024 -0.395 -1.005 -0.021 0.531 -0.554 RESID 112 (I): -1.631 -0.322 -0.432 2.589 0.832 -0.019 RESID 113 (F): -3.733 -0.051 -0.164 -0.942 -0.424 0.036 RESID 114 (L): 1.665 0.052 -0.171 0.409 0.658 -0.092 RESID 115 (W): -2.036 -0.013 0.306 1.118 -1.281 0.325 RESID 116 (M): -1.863 -0.169 -0.769 0.155 -0.854 0.730 RESID 117 (F): 1.170 0.051 -0.230 -0.490 0.939 0.559 RESID 118 (I): 3.766 -0.557 -0.380 1.524 -0.218 0.541 RESID 119 (I): -2.634 -0.326 -0.125 0.743 -0.708 0.997 RESID 120 (V): 2.117 -0.272 0.154 1.833 0.060 0.427 RESID 121 (C): -2.381 -0.288 0.623 0.506 0.210 0.442 RESID 122 (L): 1.254 -0.228 -0.709 0.985 0.679 0.726 RESID 123 (L): -2.511 -0.169 0.372 -0.448 1.013 0.915 RESID 124 (G): -0.212 ----- -2.218 -0.250 ----- 0.147 RESID 125 (T): -3.789 -0.223 -0.184 0.651 -0.682 0.300 RESID 126 (V): -2.531 -0.071 -0.236 0.124 -0.409 -0.054 RESID 127 (G): -1.532 ----- -2.200 0.378 ----- -0.059 RESID 128 (L): -3.673 -0.110 0.555 -0.190 0.166 0.094 RESID 129 (F): -0.404 -0.022 1.432 0.434 -0.004 0.092 RESID 130 (L): 0.714 0.375 ----- -1.188 ----- 0.960 RESID 131 (P): ----- -0.301 ----- 1.982 ----- ----- RESID 132 (P): ----- -0.147 -1.195 -0.366 -0.300 ----- RESID 133 (W): -3.870 0.097 0.483 -2.433 -0.715 -0.998 RESID 134 (L): 2.049 -0.450 -0.560 1.336 0.461 0.050 RESID 135 (A): -3.891 -0.295 -1.268 -0.607 -0.533 -0.570 RESID 136 (G): -1.909 ----- -1.338 0.993 ----- -0.449 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 121 Average Difference: 0.591 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 130 Average Difference: 0.087 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 120 Average Difference: 0.206 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 129 Average Difference: -0.549 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 110 Average Difference: -0.075 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 121 Average Difference: -0.187 +/- 0.438 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 117.715 1.912 RESID 5 (E): HA 4.208 4.208 4.353 -0.145 RESID 5 (E): C 176.581 176.581 174.486 2.095 RESID 5 (E): CA 57.045 57.045 56.514 0.531 RESID 5 (E): CB 30.038 30.038 29.287 0.751 RESID 5 (E): H 8.003 8.003 8.205 -0.202 RESID 6 (L): N 121.267 121.267 122.412 -1.145 RESID 6 (L): HA 4.425 4.425 4.441 -0.016 RESID 6 (L): CA 55.635 55.635 53.021 2.614 RESID 6 (L): CB 41.296 41.296 41.915 -0.619 RESID 6 (L): H 8.104 8.104 7.856 0.248 RESID 7 (P): HA 4.399 4.399 4.556 -0.157 RESID 7 (P): C 178.408 178.408 177.957 0.451 RESID 7 (P): CA 64.712 64.712 62.069 2.643 RESID 7 (P): CB 31.917 31.917 32.797 -0.880 RESID 8 (L): N 121.835 121.835 120.702 1.133 RESID 8 (L): HA 4.089 4.089 4.184 -0.095 RESID 8 (L): C 177.902 177.902 178.343 -0.441 RESID 8 (L): CA 58.105 58.105 57.448 0.657 RESID 8 (L): CB 41.607 41.607 41.037 0.570 RESID 8 (L): H 8.162 8.162 8.521 -0.359 RESID 9 (F): N 118.342 118.342 119.358 -1.016 RESID 9 (F): HA 4.189 4.189 4.147 0.042 RESID 9 (F): C 177.596 177.596 177.167 0.429 RESID 9 (F): CA 61.114 61.114 61.137 -0.023 RESID 9 (F): CB 38.727 38.727 38.226 0.501 RESID 9 (F): H 8.318 8.318 8.233 0.085 RESID 10 (Y): N 117.584 117.584 117.766 -0.182 RESID 10 (Y): HA 4.154 4.154 3.870 0.284 RESID 10 (Y): C 177.630 177.630 177.898 -0.268 RESID 10 (Y): CA 61.036 61.036 60.504 0.532 RESID 10 (Y): CB 38.660 38.660 38.157 0.503 RESID 10 (Y): H 8.105 8.105 8.181 -0.076 RESID 11 (T): N 115.563 115.563 116.877 -1.314 RESID 11 (T): HA 3.871 3.871 4.005 -0.134 RESID 11 (T): C 175.955 175.955 176.773 -0.818 RESID 11 (T): CA 67.290 67.290 66.733 0.557 RESID 11 (T): CB 68.201 68.201 68.701 -0.500 RESID 11 (T): H 7.915 7.915 7.563 0.352 RESID 12 (I): N 119.727 119.727 120.387 -0.660 RESID 12 (I): HA 3.699 3.699 3.926 -0.227 RESID 12 (I): C 175.773 175.773 177.276 -1.503 RESID 12 (I): CA 64.699 64.699 63.335 1.364 RESID 12 (I): CB 38.096 38.096 36.674 1.422 RESID 12 (I): H 8.186 8.186 8.027 0.159 RESID 13 (N): N 114.190 114.190 118.768 -4.578 RESID 13 (N): HA 4.422 4.422 4.464 -0.042 RESID 13 (N): C 174.786 174.786 176.610 -1.824 RESID 13 (N): CA 55.555 55.555 55.456 0.099 RESID 13 (N): CB 39.358 39.358 38.883 0.475 RESID 13 (N): H 7.601 7.601 7.328 0.273 RESID 14 (L): N 115.031 115.031 119.416 -4.385 RESID 14 (L): HA 4.196 4.196 4.085 0.111 RESID 14 (L): C 177.540 177.540 178.082 -0.542 RESID 14 (L): CA 56.407 56.407 56.071 0.336 RESID 14 (L): CB 41.842 41.842 41.938 -0.096 RESID 14 (L): H 7.390 7.390 7.620 -0.230 RESID 15 (I): N 118.223 118.223 120.528 -2.305 RESID 15 (I): HA 3.613 3.613 3.693 -0.080 RESID 15 (I): CA 65.720 65.720 62.577 3.143 RESID 15 (I): CB 37.612 37.612 38.239 -0.627 RESID 15 (I): H 8.123 8.123 7.587 0.536 RESID 17 (P): HA 4.069 4.069 4.312 -0.243 RESID 17 (P): C 177.721 177.721 178.806 -1.085 RESID 17 (P): CA 66.761 66.761 65.528 1.233 RESID 17 (P): CB 30.742 30.742 30.787 -0.045 RESID 18 (C): N 113.538 113.538 116.915 -3.377 RESID 18 (C): HA 4.008 4.008 3.999 0.009 RESID 18 (C): C 177.683 177.683 176.496 1.187 RESID 18 (C): CA 64.500 64.500 63.383 1.117 RESID 18 (C): CB 26.873 26.873 27.367 -0.494 RESID 18 (C): H 7.410 7.410 7.374 0.036 RESID 19 (L): N 122.545 122.545 119.172 3.373 RESID 19 (L): HA 3.999 3.999 4.090 -0.091 RESID 19 (L): C 178.608 178.608 178.748 -0.140 RESID 19 (L): CA 58.421 58.421 57.541 0.880 RESID 19 (L): CB 41.844 41.844 41.393 0.451 RESID 19 (L): H 8.635 8.635 7.499 1.136 RESID 20 (L): N 119.404 119.404 120.667 -1.263 RESID 20 (L): HA 4.006 4.006 3.978 0.028 RESID 20 (L): C 178.540 178.540 179.523 -0.983 RESID 20 (L): CA 58.799 58.799 58.291 0.508 RESID 20 (L): CB 41.999 41.999 41.129 0.870 RESID 20 (L): H 8.392 8.392 7.526 0.866 RESID 21 (I): N 117.335 117.335 113.639 3.696 RESID 21 (I): HA 3.651 3.651 3.816 -0.165 RESID 21 (I): C 177.249 177.249 177.520 -0.271 RESID 21 (I): CA 65.261 65.261 64.606 0.655 RESID 21 (I): CB 37.960 37.960 37.099 0.861 RESID 21 (I): H 8.403 8.403 8.435 -0.032 RESID 22 (S): N 116.385 116.385 118.453 -2.068 RESID 22 (S): HA 4.056 4.056 4.265 -0.209 RESID 22 (S): C 176.813 176.813 176.418 0.395 RESID 22 (S): CA 63.866 63.866 62.616 1.250 RESID 22 (S): CB 62.898 62.898 63.027 -0.129 RESID 22 (S): H 8.271 8.271 7.617 0.654 RESID 23 (C): N 119.001 119.001 120.475 -1.474 RESID 23 (C): HA 3.990 3.990 4.082 -0.092 RESID 23 (C): C 177.594 177.594 176.011 1.583 RESID 23 (C): CA 64.429 64.429 64.195 0.234 RESID 23 (C): CB 26.940 26.940 27.648 -0.708 RESID 23 (C): H 8.161 8.161 8.714 -0.553 RESID 24 (L): N 117.814 117.814 121.577 -3.763 RESID 24 (L): HA 3.977 3.977 3.798 0.179 RESID 24 (L): C 177.944 177.944 178.285 -0.341 RESID 24 (L): CA 58.287 58.287 58.816 -0.529 RESID 24 (L): CB 41.903 41.903 41.993 -0.090 RESID 24 (L): H 8.106 8.106 7.627 0.479 RESID 25 (T): N 115.670 115.670 114.376 1.294 RESID 25 (T): HA 3.687 3.687 3.952 -0.265 RESID 25 (T): C 175.845 175.845 176.500 -0.655 RESID 25 (T): CA 68.306 68.306 66.695 1.611 RESID 25 (T): H 7.924 7.924 7.476 0.448 RESID 26 (V): N 118.809 118.809 121.354 -2.545 RESID 26 (V): HA 3.515 3.515 3.810 -0.295 RESID 26 (V): C 177.530 177.530 177.851 -0.321 RESID 26 (V): CA 67.281 67.281 65.851 1.430 RESID 26 (V): CB 31.724 31.724 30.997 0.727 RESID 26 (V): H 7.764 7.764 7.330 0.434 RESID 27 (L): N 117.958 117.958 121.410 -3.452 RESID 27 (L): HA 4.036 4.036 4.098 -0.062 RESID 27 (L): C 178.163 178.163 179.039 -0.876 RESID 27 (L): CA 58.509 58.509 58.292 0.217 RESID 27 (L): CB 41.919 41.919 41.139 0.780 RESID 27 (L): H 7.912 7.912 8.061 -0.149 RESID 28 (V): N 114.472 114.472 114.362 0.110 RESID 28 (V): HA 3.535 3.535 3.699 -0.164 RESID 28 (V): C 176.871 176.871 177.744 -0.873 RESID 28 (V): CA 65.977 65.977 65.816 0.161 RESID 28 (V): CB 31.934 31.934 31.366 0.568 RESID 28 (V): H 7.892 7.892 7.518 0.374 RESID 29 (F): N 115.206 115.206 117.643 -2.437 RESID 29 (F): HA 4.203 4.203 4.353 -0.150 RESID 29 (F): C 176.614 176.614 176.538 0.076 RESID 29 (F): CA 60.964 60.964 60.234 0.730 RESID 29 (F): CB 39.752 39.752 39.758 -0.006 RESID 29 (F): H 7.748 7.748 7.721 0.027 RESID 30 (Y): N 115.975 115.975 120.220 -4.245 RESID 30 (Y): HA 4.322 4.322 4.616 -0.294 RESID 30 (Y): C 175.553 175.553 175.676 -0.123 RESID 30 (Y): CA 59.598 59.598 59.738 -0.140 RESID 30 (Y): CB 39.763 39.763 40.872 -1.109 RESID 30 (Y): H 7.985 7.985 7.947 0.038 RESID 31 (L): N 120.780 120.780 121.868 -1.088 RESID 31 (L): HA 4.427 4.427 4.784 -0.357 RESID 31 (L): CA 54.665 54.665 51.728 2.937 RESID 31 (L): CB 42.388 42.388 42.879 -0.491 RESID 31 (L): H 7.643 7.643 8.116 -0.473 RESID 34 (E): C 176.271 176.271 176.105 0.166 RESID 34 (E): CA 57.590 57.590 55.007 2.583 RESID 35 (C): N 116.430 116.430 123.923 -7.493 RESID 35 (C): HA 4.367 4.367 4.309 0.058 RESID 35 (C): C 175.198 175.198 176.361 -1.163 RESID 35 (C): CA 60.293 60.293 60.149 0.144 RESID 35 (C): CB 28.130 28.130 28.033 0.097 RESID 35 (C): H 7.970 7.970 9.056 -1.086 RESID 36 (G): N 108.315 108.315 108.958 -0.643 RESID 36 (G): C 174.610 174.610 175.761 -1.151 RESID 36 (G): CA 46.004 46.004 46.860 -0.856 RESID 36 (G): H 8.120 8.120 7.926 0.194 RESID 37 (E): N 121.347 121.347 121.584 -0.237 RESID 37 (E): HA 4.047 4.047 4.101 -0.054 RESID 37 (E): C 177.338 177.338 178.802 -1.464 RESID 37 (E): CA 58.507 58.507 59.739 -1.232 RESID 37 (E): CB 29.570 29.570 29.292 0.278 RESID 37 (E): H 8.423 8.423 7.891 0.532 RESID 38 (K): N 123.788 123.788 119.789 3.999 RESID 38 (K): HA 4.196 4.196 3.949 0.247 RESID 38 (K): C 177.976 177.976 178.660 -0.684 RESID 38 (K): CA 58.273 58.273 59.932 -1.659 RESID 38 (K): CB 31.649 31.649 32.377 -0.728 RESID 38 (K): H 8.211 8.211 7.364 0.847 RESID 39 (I): N 115.675 115.675 119.107 -3.432 RESID 39 (I): HA 3.608 3.608 3.797 -0.189 RESID 39 (I): C 177.204 177.204 177.890 -0.686 RESID 39 (I): CA 65.501 65.501 64.880 0.621 RESID 39 (I): H 7.933 7.933 7.485 0.448 RESID 40 (T): N 117.411 117.411 116.330 1.081 RESID 40 (T): HA 3.844 3.844 4.014 -0.170 RESID 40 (T): C 175.983 175.983 176.611 -0.628 RESID 40 (T): CA 67.360 67.360 66.593 0.767 RESID 40 (T): H 8.362 8.362 7.735 0.627 RESID 41 (L): N 123.059 123.059 122.404 0.655 RESID 41 (L): HA 4.016 4.016 4.235 -0.219 RESID 41 (L): C 178.914 178.914 177.850 1.064 RESID 41 (L): CA 58.366 58.366 58.398 -0.032 RESID 41 (L): CB 42.050 42.050 42.125 -0.075 RESID 41 (L): H 8.282 8.282 7.890 0.392 RESID 42 (C): N 118.762 118.762 118.809 -0.047 RESID 42 (C): HA 3.936 3.936 4.029 -0.093 RESID 42 (C): C 176.607 176.607 176.747 -0.140 RESID 42 (C): CA 64.317 64.317 63.196 1.121 RESID 42 (C): CB 26.919 26.919 27.301 -0.382 RESID 42 (C): H 8.195 8.195 7.734 0.461 RESID 43 (I): N 117.589 117.589 119.437 -1.848 RESID 43 (I): HA 3.607 3.607 3.879 -0.272 RESID 43 (I): C 177.323 177.323 178.279 -0.956 RESID 43 (I): CA 65.249 65.249 63.530 1.719 RESID 43 (I): CB 38.038 38.038 36.865 1.173 RESID 43 (I): H 8.428 8.428 7.686 0.742 RESID 44 (S): N 115.950 115.950 116.823 -0.873 RESID 44 (S): HA 4.012 4.012 4.206 -0.194 RESID 44 (S): C 176.965 176.965 177.021 -0.056 RESID 44 (S): CA 63.575 63.575 62.409 1.166 RESID 44 (S): H 7.984 7.984 7.463 0.521 RESID 45 (V): N 123.544 123.544 121.439 2.105 RESID 45 (V): HA 3.548 3.548 3.759 -0.211 RESID 45 (V): C 177.139 177.139 178.315 -1.176 RESID 45 (V): CA 67.233 67.233 66.917 0.316 RESID 45 (V): CB 31.642 31.642 31.543 0.099 RESID 45 (V): H 8.280 8.280 8.506 -0.226 RESID 46 (L): N 119.883 119.883 119.689 0.194 RESID 46 (L): HA 3.943 3.943 4.024 -0.081 RESID 46 (L): C 180.125 180.125 179.071 1.054 RESID 46 (L): CA 58.600 58.600 58.159 0.441 RESID 46 (L): CB 42.012 42.012 41.684 0.329 RESID 46 (L): H 8.117 8.117 7.438 0.679 RESID 47 (L): N 120.193 120.193 119.987 0.206 RESID 47 (L): HA 4.004 4.004 3.818 0.186 RESID 47 (L): C 178.370 178.370 178.791 -0.421 RESID 47 (L): CA 58.426 58.426 58.562 -0.136 RESID 47 (L): CB 42.055 42.055 41.640 0.415 RESID 47 (L): H 8.933 8.933 7.717 1.216 RESID 48 (S): N 115.861 115.861 114.919 0.942 RESID 48 (S): HA 4.013 4.013 4.150 -0.137 RESID 48 (S): C 175.642 175.642 176.788 -1.146 RESID 48 (S): CA 63.571 63.571 61.725 1.846 RESID 48 (S): CB 62.879 62.879 62.531 0.348 RESID 48 (S): H 7.996 7.996 7.691 0.305 RESID 49 (L): N 120.673 120.673 122.609 -1.936 RESID 49 (L): HA 4.035 4.035 4.207 -0.172 RESID 49 (L): C 178.229 178.229 178.632 -0.403 RESID 49 (L): CA 58.283 58.283 58.269 0.014 RESID 49 (L): CB 41.946 41.946 41.813 0.133 RESID 49 (L): H 8.352 8.352 7.587 0.765 RESID 50 (T): N 115.582 115.582 114.321 1.261 RESID 50 (T): HA 3.672 3.672 4.074 -0.402 RESID 50 (T): C 175.877 175.877 176.740 -0.863 RESID 50 (T): CA 68.628 68.628 66.142 2.486 RESID 50 (T): H 7.937 7.937 7.742 0.195 RESID 51 (V): N 119.774 119.774 122.732 -2.958 RESID 51 (V): HA 3.498 3.498 3.823 -0.325 RESID 51 (V): C 177.162 177.162 177.314 -0.152 RESID 51 (V): CA 67.585 67.585 66.689 0.896 RESID 51 (V): CB 31.521 31.521 31.596 -0.075 RESID 51 (V): H 8.115 8.115 8.013 0.102 RESID 52 (F): N 118.808 118.808 120.589 -1.781 RESID 52 (F): HA 4.122 4.122 4.281 -0.159 RESID 52 (F): C 176.697 176.697 176.867 -0.170 RESID 52 (F): CA 61.771 61.771 61.037 0.734 RESID 52 (F): CB 39.262 39.262 39.053 0.209 RESID 52 (F): H 8.256 8.256 8.719 -0.463 RESID 53 (L): N 117.267 117.267 121.164 -3.897 RESID 53 (L): HA 3.893 3.893 3.554 0.339 RESID 53 (L): C 179.319 179.319 177.895 1.424 RESID 53 (L): CA 57.985 57.985 57.729 0.256 RESID 53 (L): CB 41.827 41.827 41.286 0.541 RESID 53 (L): H 8.443 8.443 7.533 0.910 RESID 54 (L): N 119.762 119.762 119.020 0.742 RESID 54 (L): HA 4.054 4.054 3.901 0.153 RESID 54 (L): C 178.827 178.827 178.977 -0.150 RESID 54 (L): CA 58.105 58.105 58.005 0.100 RESID 54 (L): CB 41.947 41.947 41.668 0.279 RESID 54 (L): H 8.205 8.205 7.340 0.865 RESID 55 (L): N 118.585 118.585 118.600 -0.015 RESID 55 (L): HA 4.077 4.077 3.836 0.241 RESID 55 (L): C 178.909 178.909 178.872 0.037 RESID 55 (L): CA 58.108 58.108 57.766 0.342 RESID 55 (L): CB 41.979 41.979 41.784 0.195 RESID 55 (L): H 8.179 8.179 7.340 0.839 RESID 56 (I): N 116.079 116.079 114.864 1.215 RESID 56 (I): HA 3.729 3.729 3.941 -0.212 RESID 56 (I): C 176.988 176.988 177.765 -0.777 RESID 56 (I): CA 64.257 64.257 63.478 0.779 RESID 56 (I): CB 37.417 37.417 36.646 0.771 RESID 56 (I): H 8.040 8.040 7.491 0.549 RESID 57 (T): N 110.105 110.105 110.127 -0.022 RESID 57 (T): HA 4.015 4.015 4.258 -0.243 RESID 57 (T): C 175.435 175.435 175.750 -0.315 RESID 57 (T): CA 65.067 65.067 64.295 0.772 RESID 57 (T): CB 69.179 69.179 68.493 0.687 RESID 57 (T): H 7.655 7.655 7.749 -0.094 RESID 58 (E): N 117.313 117.313 121.193 -3.880 RESID 58 (E): HA 4.333 4.333 4.287 0.046 RESID 58 (E): C 176.940 176.940 178.188 -1.248 RESID 58 (E): CA 57.068 57.068 58.005 -0.937 RESID 58 (E): CB 29.396 29.396 30.200 -0.804 RESID 58 (E): H 7.521 7.521 7.822 -0.301 RESID 59 (I): N 114.870 114.870 113.799 1.071 RESID 59 (I): HA 4.089 4.089 4.102 -0.013 RESID 59 (I): C 175.456 175.456 176.156 -0.700 RESID 59 (I): CA 62.434 62.434 62.243 0.191 RESID 59 (I): CB 38.657 38.657 38.750 -0.093 RESID 59 (I): H 7.579 7.579 7.368 0.211 RESID 60 (I): N 119.354 119.354 117.638 1.716 RESID 60 (I): HA 4.304 4.304 3.830 0.474 RESID 60 (I): CA 59.617 59.617 61.462 -1.845 RESID 60 (I): CB 38.862 38.862 36.486 2.376 RESID 60 (I): H 7.629 7.629 7.575 0.054 RESID 61 (P): HA 4.400 4.400 4.424 -0.024 RESID 61 (P): C 177.144 177.144 176.931 0.213 RESID 61 (P): CA 63.808 63.808 64.990 -1.182 RESID 61 (P): CB 31.882 31.882 32.514 -0.632 RESID 62 (S): N 114.474 114.474 109.144 5.330 RESID 62 (S): HA 4.434 4.434 4.435 -0.001 RESID 62 (S): C 175.161 175.161 173.842 1.319 RESID 62 (S): CA 59.047 59.047 58.594 0.452 RESID 62 (S): CB 63.704 63.704 64.068 -0.364 RESID 62 (S): H 8.186 8.186 8.108 0.078 RESID 63 (T): N 113.573 113.573 115.482 -1.909 RESID 63 (T): HA 4.319 4.319 4.020 0.299 RESID 63 (T): C 174.834 174.834 174.393 0.441 RESID 63 (T): CA 62.377 62.377 63.765 -1.388 RESID 63 (T): CB 69.422 69.422 67.105 2.317 RESID 63 (T): H 7.963 7.963 8.342 -0.379 RESID 64 (S): N 116.598 116.598 115.520 1.078 RESID 64 (S): HA 4.428 4.428 4.769 -0.341 RESID 64 (S): C 174.618 174.618 173.733 0.885 RESID 64 (S): CA 59.045 59.045 57.258 1.787 RESID 64 (S): CB 63.700 63.700 66.080 -2.380 RESID 64 (S): H 8.052 8.052 7.809 0.243 RESID 65 (S): N 116.673 116.673 117.281 -0.608 RESID 65 (S): HA 4.432 4.432 4.685 -0.253 RESID 65 (S): C 174.335 174.335 174.707 -0.372 RESID 65 (S): CA 58.927 58.927 58.416 0.511 RESID 65 (S): CB 63.621 63.621 62.660 0.961 RESID 65 (S): H 8.114 8.114 8.530 -0.416 RESID 66 (V): N 119.054 119.054 115.929 3.125 RESID 66 (V): HA 4.170 4.170 4.490 -0.320 RESID 66 (V): C 175.278 175.278 175.979 -0.701 RESID 66 (V): CA 62.062 62.062 62.324 -0.262 RESID 66 (V): CB 32.629 32.629 32.316 0.313 RESID 66 (V): H 7.740 7.740 7.843 -0.103 RESID 67 (S): N 118.882 118.882 117.612 1.270 RESID 67 (S): HA 4.704 4.704 4.965 -0.261 RESID 67 (S): CA 56.715 56.715 55.801 0.914 RESID 67 (S): CB 63.624 63.624 64.503 -0.879 RESID 67 (S): H 8.060 8.060 7.888 0.172 RESID 68 (P): HA 4.400 4.400 4.412 -0.012 RESID 68 (P): C 176.925 176.925 176.439 0.486 RESID 68 (P): CA 63.748 63.748 62.895 0.853 RESID 68 (P): CB 32.005 32.005 31.174 0.831 RESID 69 (S): N 114.930 114.930 117.937 -3.007 RESID 69 (S): HA 4.422 4.422 4.799 -0.377 RESID 69 (S): C 175.617 175.617 175.949 -0.332 RESID 69 (S): CA 58.697 58.697 56.392 2.305 RESID 69 (S): CB 63.804 63.804 65.959 -2.155 RESID 69 (S): H 8.205 8.205 7.841 0.364 RESID 70 (I): N 120.840 120.840 123.319 -2.479 RESID 70 (I): HA 3.992 3.992 4.046 -0.054 RESID 70 (I): C 177.524 177.524 176.443 1.081 RESID 70 (I): CA 64.335 64.335 62.719 1.616 RESID 70 (I): CB 37.460 37.460 38.252 -0.792 RESID 70 (I): H 8.283 8.283 8.882 -0.599 RESID 71 (G): N 107.823 107.823 108.162 -0.339 RESID 71 (G): C 175.296 175.296 176.010 -0.714 RESID 71 (G): CA 47.455 47.455 47.114 0.341 RESID 71 (G): H 8.557 8.557 8.579 -0.022 RESID 72 (E): N 120.835 120.835 121.438 -0.603 RESID 72 (E): HA 3.847 3.847 4.107 -0.260 RESID 72 (E): C 178.198 178.198 178.156 0.042 RESID 72 (E): CA 60.117 60.117 59.036 1.081 RESID 72 (E): CB 29.393 29.393 29.768 -0.376 RESID 72 (E): H 7.922 7.922 7.813 0.109 RESID 73 (Y): N 117.375 117.375 121.709 -4.334 RESID 73 (Y): HA 4.162 4.162 4.241 -0.079 RESID 73 (Y): C 179.912 179.912 177.347 2.565 RESID 73 (Y): CA 62.155 62.155 60.776 1.379 RESID 73 (Y): CB 38.766 38.766 38.450 0.316 RESID 73 (Y): H 8.062 8.062 7.944 0.118 RESID 74 (L): N 121.493 121.493 119.358 2.135 RESID 74 (L): HA 4.049 4.049 3.679 0.370 RESID 74 (L): C 178.063 178.063 178.853 -0.790 RESID 74 (L): CA 58.495 58.495 57.511 0.984 RESID 74 (L): CB 41.847 41.847 41.871 -0.024 RESID 74 (L): H 8.552 8.552 8.282 0.270 RESID 75 (L): N 120.375 120.375 121.238 -0.863 RESID 75 (L): HA 4.040 4.040 4.079 -0.039 RESID 75 (L): C 178.515 178.515 178.097 0.418 RESID 75 (L): CA 58.638 58.638 58.135 0.503 RESID 75 (L): CB 42.039 42.039 41.886 0.153 RESID 75 (L): H 8.276 8.276 7.824 0.452 RESID 76 (F): N 116.626 116.626 117.125 -0.499 RESID 76 (F): HA 4.079 4.079 4.222 -0.143 RESID 76 (F): C 177.399 177.399 178.162 -0.763 RESID 76 (F): CA 61.734 61.734 61.357 0.377 RESID 76 (F): CB 38.741 38.741 38.463 0.278 RESID 76 (F): H 8.454 8.454 8.249 0.205 RESID 77 (T): N 116.080 116.080 116.507 -0.427 RESID 77 (T): HA 3.687 3.687 3.994 -0.307 RESID 77 (T): C 176.018 176.018 176.494 -0.476 RESID 77 (T): CA 68.640 68.640 66.917 1.723 RESID 77 (T): H 8.224 8.224 8.207 0.017 RESID 78 (M): N 119.394 119.394 120.955 -1.561 RESID 78 (M): HA 4.129 4.129 4.055 0.074 RESID 78 (M): C 179.608 179.608 178.708 0.900 RESID 78 (M): CA 58.831 58.831 60.068 -1.237 RESID 78 (M): CB 31.590 31.590 32.597 -1.007 RESID 78 (M): H 8.372 8.372 7.759 0.613 RESID 79 (I): N 121.819 121.819 118.100 3.719 RESID 79 (I): HA 3.550 3.550 3.764 -0.214 RESID 79 (I): C 176.426 176.426 177.667 -1.241 RESID 79 (I): CA 65.876 65.876 64.805 1.071 RESID 79 (I): CB 37.673 37.673 37.636 0.037 RESID 79 (I): H 8.391 8.391 7.576 0.815 RESID 80 (F): N 119.916 119.916 120.941 -1.025 RESID 80 (F): HA 4.053 4.053 4.214 -0.161 RESID 80 (F): C 178.568 178.568 177.028 1.540 RESID 80 (F): CA 62.307 62.307 61.971 0.336 RESID 80 (F): CB 38.774 38.774 39.800 -1.026 RESID 80 (F): H 8.479 8.479 7.295 1.184 RESID 81 (V): N 120.191 120.191 115.772 4.419 RESID 81 (V): HA 3.453 3.453 3.584 -0.131 RESID 81 (V): C 178.225 178.225 177.641 0.584 RESID 81 (V): CA 67.408 67.408 66.505 0.903 RESID 81 (V): CB 31.556 31.556 31.263 0.293 RESID 81 (V): H 8.928 8.928 8.865 0.063 RESID 82 (T): N 115.930 115.930 117.218 -1.288 RESID 82 (T): HA 3.636 3.636 4.043 -0.407 RESID 82 (T): C 176.420 176.420 176.540 -0.120 RESID 82 (T): CA 68.570 68.570 66.785 1.784 RESID 82 (T): CB 68.202 68.202 68.528 -0.326 RESID 82 (T): H 7.969 7.969 7.510 0.459 RESID 83 (L): N 119.780 119.780 120.889 -1.109 RESID 83 (L): HA 3.847 3.847 3.901 -0.054 RESID 83 (L): C 178.214 178.214 178.485 -0.271 RESID 83 (L): CA 58.237 58.237 57.559 0.679 RESID 83 (L): CB 41.791 41.791 41.253 0.538 RESID 83 (L): H 8.483 8.483 7.419 1.064 RESID 84 (S): N 114.559 114.559 116.205 -1.646 RESID 84 (S): HA 4.099 4.099 3.995 0.104 RESID 84 (S): C 176.799 176.799 176.663 0.136 RESID 84 (S): CA 63.609 63.609 62.627 0.982 RESID 84 (S): CB 63.110 63.110 63.052 0.058 RESID 84 (S): H 8.023 8.023 7.816 0.207 RESID 85 (I): N 123.962 123.962 121.428 2.534 RESID 85 (I): HA 3.604 3.604 3.850 -0.246 RESID 85 (I): C 177.487 177.487 178.043 -0.556 RESID 85 (I): CA 65.759 65.759 65.109 0.651 RESID 85 (I): CB 37.887 37.887 37.947 -0.060 RESID 85 (I): H 8.054 8.054 7.691 0.363 RESID 86 (V): N 118.744 118.744 120.708 -1.964 RESID 86 (V): HA 3.519 3.519 3.830 -0.311 RESID 86 (V): C 177.557 177.557 177.654 -0.097 RESID 86 (V): CA 67.535 67.535 66.569 0.966 RESID 86 (V): CB 31.466 31.466 31.891 -0.425 RESID 86 (V): H 8.158 8.158 7.333 0.825 RESID 87 (I): N 117.206 117.206 119.275 -2.069 RESID 87 (I): HA 3.604 3.604 3.746 -0.142 RESID 87 (I): C 177.283 177.283 178.358 -1.075 RESID 87 (I): CA 65.676 65.676 63.477 2.199 RESID 87 (I): CB 37.589 37.589 36.563 1.026 RESID 87 (I): H 8.459 8.459 8.351 0.108 RESID 88 (T): N 116.158 116.158 116.795 -0.637 RESID 88 (T): HA 3.672 3.672 4.208 -0.536 RESID 88 (T): C 175.485 175.485 176.732 -1.247 RESID 88 (T): CA 68.549 68.549 67.267 1.282 RESID 88 (T): CB 68.127 68.127 68.906 -0.779 RESID 88 (T): H 7.776 7.776 8.350 -0.574 RESID 89 (V): N 117.985 117.985 121.373 -3.388 RESID 89 (V): HA 3.543 3.543 3.865 -0.322 RESID 89 (V): C 177.393 177.393 177.454 -0.061 RESID 89 (V): CA 66.590 66.590 65.416 1.174 RESID 89 (V): CB 31.778 31.778 31.875 -0.097 RESID 89 (V): H 8.206 8.206 7.646 0.560 RESID 90 (F): N 116.709 116.709 120.010 -3.301 RESID 90 (F): HA 4.378 4.378 4.242 0.136 RESID 90 (F): C 177.305 177.305 177.584 -0.279 RESID 90 (F): CA 61.119 61.119 62.043 -0.924 RESID 90 (F): CB 39.385 39.385 38.468 0.917 RESID 90 (F): H 7.956 7.956 7.852 0.104 RESID 91 (V): N 116.565 116.565 120.120 -3.555 RESID 91 (V): HA 3.835 3.835 3.851 -0.016 RESID 91 (V): C 176.927 176.927 177.249 -0.322 RESID 91 (V): CA 65.347 65.347 65.573 -0.226 RESID 91 (V): CB 31.867 31.867 32.108 -0.241 RESID 91 (V): H 8.239 8.239 7.703 0.536 RESID 92 (L): N 117.443 117.443 120.175 -2.732 RESID 92 (L): HA 4.194 4.194 4.227 -0.033 RESID 92 (L): C 177.180 177.180 178.107 -0.927 RESID 92 (L): CA 56.184 56.184 56.682 -0.498 RESID 92 (L): CB 41.944 41.944 42.494 -0.550 RESID 92 (L): H 7.967 7.967 7.822 0.145 RESID 93 (N): N 116.705 116.705 117.619 -0.914 RESID 93 (N): HA 4.647 4.647 4.624 0.023 RESID 93 (N): C 175.129 175.129 175.423 -0.294 RESID 93 (N): CA 53.854 53.854 55.164 -1.310 RESID 93 (N): CB 39.395 39.395 39.418 -0.023 RESID 93 (N): H 7.683 7.683 7.853 -0.170 RESID 94 (V): N 118.224 118.224 115.724 2.500 RESID 94 (V): HA 3.961 3.961 4.482 -0.521 RESID 94 (V): C 175.600 175.600 173.703 1.897 RESID 94 (V): CA 62.825 62.825 60.624 2.201 RESID 94 (V): CB 32.214 32.214 35.082 -2.868 RESID 94 (V): H 7.627 7.627 8.048 -0.421 RESID 95 (H): N 120.999 120.999 115.326 5.673 RESID 95 (H): HA 4.593 4.593 4.751 -0.158 RESID 95 (H): C 174.146 174.146 173.139 1.007 RESID 95 (H): CA 55.666 55.666 56.089 -0.423 RESID 95 (H): CB 29.736 29.736 31.519 -1.783 RESID 95 (H): H 8.263 8.263 8.016 0.247 RESID 96 (H): N 122.740 122.740 120.219 2.521 RESID 96 (H): HA 4.633 4.633 4.458 0.175 RESID 96 (H): CA 55.895 55.895 56.306 -0.411 RESID 96 (H): CB 29.750 29.750 31.356 -1.606 RESID 96 (H): H 8.298 8.298 8.665 -0.367 RESID 97 (R): N 118.503 118.503 122.253 -3.750 RESID 97 (R): HA 4.312 4.312 4.754 -0.442 RESID 97 (R): C 175.776 175.776 176.044 -0.268 RESID 97 (R): CA 56.225 56.225 55.411 0.814 RESID 97 (R): CB 30.912 30.912 31.482 -0.570 RESID 97 (R): H 8.250 8.250 8.271 -0.021 RESID 98 (S): N 118.482 118.482 118.182 0.300 RESID 98 (S): HA 4.722 4.722 4.964 -0.242 RESID 98 (S): CA 56.547 56.547 56.843 -0.296 RESID 98 (S): CB 63.624 63.624 64.161 -0.537 RESID 98 (S): H 8.254 8.254 8.626 -0.372 RESID 99 (P): HA 4.403 4.403 4.412 -0.009 RESID 99 (P): C 176.899 176.899 176.178 0.721 RESID 99 (P): CA 63.701 63.701 63.691 0.010 RESID 99 (P): CB 31.949 31.949 32.152 -0.203 RESID 100 (E): N 120.187 120.187 117.018 3.169 RESID 100 (E): HA 4.288 4.288 4.135 0.153 RESID 100 (E): C 176.593 176.593 175.877 0.716 RESID 100 (E): CA 56.722 56.722 56.923 -0.201 RESID 100 (E): CB 29.999 29.999 28.944 1.055 RESID 100 (E): H 8.401 8.401 8.427 -0.026 RESID 101 (T): N 113.968 113.968 108.857 5.111 RESID 101 (T): HA 4.286 4.286 4.248 0.038 RESID 101 (T): C 174.525 174.525 174.290 0.235 RESID 101 (T): CA 61.956 61.956 63.155 -1.199 RESID 101 (T): CB 69.697 69.697 69.287 0.410 RESID 101 (T): H 7.945 7.945 8.015 -0.070 RESID 102 (H): N 120.322 120.322 120.069 0.253 RESID 102 (H): HA 4.741 4.741 4.762 -0.021 RESID 102 (H): C 174.783 174.783 174.779 0.004 RESID 102 (H): CA 55.701 55.701 55.366 0.335 RESID 102 (H): CB 29.093 29.093 31.810 -2.717 RESID 102 (H): H 8.455 8.455 7.732 0.723 RESID 103 (T): N 114.282 114.282 117.115 -2.833 RESID 103 (T): HA 4.352 4.352 4.233 0.119 RESID 103 (T): C 175.104 175.104 176.282 -1.178 RESID 103 (T): CA 62.057 62.057 62.995 -0.938 RESID 103 (T): CB 69.966 69.966 69.429 0.537 RESID 103 (T): H 8.069 8.069 8.453 -0.384 RESID 104 (G): N 111.159 111.159 114.870 -3.711 RESID 104 (G): C 174.776 174.776 173.865 0.911 RESID 104 (G): CA 45.588 45.588 44.618 0.970 RESID 104 (G): H 8.393 8.393 8.812 -0.419 RESID 105 (G): N 108.657 108.657 109.759 -1.102 RESID 105 (G): C 174.957 174.957 173.351 1.606 RESID 105 (G): CA 45.612 45.612 44.420 1.192 RESID 105 (G): H 8.275 8.275 7.858 0.417 RESID 106 (G): N 108.870 108.870 107.965 0.905 RESID 106 (G): C 174.877 174.877 174.305 0.572 RESID 106 (G): CA 45.665 45.665 45.611 0.054 RESID 106 (G): H 8.357 8.357 8.272 0.085 RESID 107 (G): N 108.476 108.476 112.230 -3.754 RESID 107 (G): C 174.877 174.877 175.113 -0.236 RESID 107 (G): CA 45.696 45.696 45.504 0.192 RESID 107 (G): H 8.330 8.330 8.165 0.165 RESID 108 (G): N 108.486 108.486 109.856 -1.370 RESID 108 (G): C 175.345 175.345 174.890 0.455 RESID 108 (G): CA 45.763 45.763 44.507 1.256 RESID 108 (G): H 8.328 8.328 8.539 -0.211 RESID 109 (I): N 120.433 120.433 120.456 -0.023 RESID 109 (I): HA 3.968 3.968 3.910 0.057 RESID 109 (I): C 176.127 176.127 177.201 -1.074 RESID 109 (I): CA 62.735 62.735 63.505 -0.770 RESID 109 (I): CB 38.125 38.125 38.071 0.054 RESID 109 (I): H 8.192 8.192 7.839 0.353 RESID 110 (D): N 121.148 121.148 119.503 1.645 RESID 110 (D): HA 4.306 4.306 4.484 -0.178 RESID 110 (D): C 177.651 177.651 178.352 -0.701 RESID 110 (D): CA 56.776 56.776 58.299 -1.523 RESID 110 (D): CB 41.097 41.097 41.015 0.082 RESID 110 (D): H 8.427 8.427 8.555 -0.128 RESID 111 (R): N 119.228 119.228 118.744 0.484 RESID 111 (R): HA 3.996 3.996 4.259 -0.263 RESID 111 (R): C 177.786 177.786 179.014 -1.228 RESID 111 (R): CA 58.942 58.942 59.060 -0.118 RESID 111 (R): CB 30.196 30.196 29.876 0.320 RESID 111 (R): H 7.850 7.850 8.486 -0.636 RESID 112 (I): N 118.000 118.000 119.607 -1.607 RESID 112 (I): HA 3.813 3.813 4.097 -0.284 RESID 112 (I): C 177.496 177.496 177.957 -0.461 RESID 112 (I): CA 64.812 64.812 62.212 2.600 RESID 112 (I): CB 37.727 37.727 36.929 0.798 RESID 112 (I): H 7.764 7.764 7.638 0.126 RESID 113 (F): N 118.367 118.367 122.132 -3.765 RESID 113 (F): HA 4.255 4.255 4.247 0.008 RESID 113 (F): C 177.218 177.218 177.414 -0.196 RESID 113 (F): CA 61.433 61.433 62.383 -0.950 RESID 113 (F): CB 38.807 38.807 39.171 -0.364 RESID 113 (F): H 7.963 7.963 8.036 -0.073 RESID 114 (L): N 118.921 118.921 117.726 1.195 RESID 114 (L): HA 3.997 3.997 3.974 0.023 RESID 114 (L): C 178.297 178.297 178.362 -0.065 RESID 114 (L): CA 58.611 58.611 58.309 0.302 RESID 114 (L): CB 41.952 41.952 41.249 0.703 RESID 114 (L): H 7.939 7.939 8.160 -0.221 RESID 115 (W): N 117.464 117.464 119.467 -2.003 RESID 115 (W): HA 4.374 4.374 4.386 -0.012 RESID 115 (W): C 178.572 178.572 178.260 0.312 RESID 115 (W): CA 60.922 60.922 59.792 1.130 RESID 115 (W): CB 28.507 28.507 29.773 -1.266 RESID 115 (W): H 7.969 7.969 7.617 0.352 RESID 116 (M): N 117.069 117.069 118.921 -1.852 RESID 116 (M): HA 4.065 4.065 4.229 -0.164 RESID 116 (M): C 177.425 177.425 178.203 -0.778 RESID 116 (M): CA 59.289 59.289 59.100 0.189 RESID 116 (M): CB 31.692 31.692 32.515 -0.823 RESID 116 (M): H 8.465 8.465 7.718 0.748 RESID 117 (F): N 118.755 118.755 117.687 1.068 RESID 117 (F): HA 4.099 4.099 4.113 -0.014 RESID 117 (F): C 177.965 177.965 178.338 -0.373 RESID 117 (F): CA 61.708 61.708 62.216 -0.508 RESID 117 (F): CB 39.185 39.185 38.257 0.928 RESID 117 (F): H 8.418 8.418 7.848 0.570 RESID 118 (I): N 119.133 119.133 115.358 3.775 RESID 118 (I): HA 3.344 3.344 3.910 -0.566 RESID 118 (I): C 177.244 177.244 177.610 -0.366 RESID 118 (I): CA 65.825 65.825 64.319 1.506 RESID 118 (I): CB 37.548 37.548 37.776 -0.228 RESID 118 (I): H 8.266 8.266 7.728 0.538 RESID 119 (I): N 118.846 118.846 121.378 -2.532 RESID 119 (I): HA 3.572 3.572 3.970 -0.398 RESID 119 (I): C 177.523 177.523 177.686 -0.163 RESID 119 (I): CA 65.889 65.889 65.091 0.798 RESID 119 (I): CB 37.564 37.564 38.319 -0.755 RESID 119 (I): H 8.308 8.308 7.336 0.972 RESID 120 (V): N 119.228 119.228 117.577 1.651 RESID 120 (V): HA 3.508 3.508 3.819 -0.311 RESID 120 (V): C 177.651 177.651 177.279 0.372 RESID 120 (V): CA 67.601 67.601 65.608 1.993 RESID 120 (V): CB 31.406 31.406 30.492 0.914 RESID 120 (V): H 8.399 8.399 8.031 0.368 RESID 121 (C): N 117.151 117.151 120.138 -2.987 RESID 121 (C): HA 3.903 3.903 4.020 -0.117 RESID 121 (C): C 177.719 177.719 177.102 0.617 RESID 121 (C): CA 64.298 64.298 64.273 0.025 RESID 121 (C): CB 26.677 26.677 27.343 -0.666 RESID 121 (C): H 8.008 8.008 7.473 0.535 RESID 122 (L): N 121.402 121.402 119.403 1.999 RESID 122 (L): HA 3.983 3.983 4.192 -0.209 RESID 122 (L): C 178.282 178.282 178.744 -0.462 RESID 122 (L): CA 58.545 58.545 57.360 1.185 RESID 122 (L): CB 41.966 41.966 41.385 0.581 RESID 122 (L): H 8.417 8.417 7.641 0.776 RESID 123 (L): N 118.543 118.543 120.557 -2.014 RESID 123 (L): HA 3.920 3.920 4.068 -0.148 RESID 123 (L): C 179.028 179.028 178.633 0.395 RESID 123 (L): CA 58.117 58.117 58.355 -0.237 RESID 123 (L): CB 42.056 42.056 41.036 1.020 RESID 123 (L): H 8.590 8.590 7.618 0.972 RESID 124 (G): N 104.896 104.896 105.605 -0.709 RESID 124 (G): C 173.932 173.932 176.020 -2.088 RESID 124 (G): CA 47.227 47.227 47.604 -0.377 RESID 124 (G): H 8.601 8.601 8.598 0.003 RESID 125 (T): N 115.403 115.403 118.900 -3.497 RESID 125 (T): HA 3.686 3.686 3.761 -0.075 RESID 125 (T): C 176.407 176.407 176.440 -0.033 RESID 125 (T): CA 67.565 67.565 66.463 1.102 RESID 125 (T): CB 68.143 68.143 68.240 -0.097 RESID 125 (T): H 7.734 7.734 7.399 0.335 RESID 126 (V): N 119.056 119.056 120.911 -1.855 RESID 126 (V): HA 3.539 3.539 3.822 -0.283 RESID 126 (V): C 177.628 177.628 178.217 -0.589 RESID 126 (V): CA 66.601 66.601 65.858 0.743 RESID 126 (V): CB 31.494 31.494 31.198 0.296 RESID 126 (V): H 8.015 8.015 7.623 0.392 RESID 127 (G): N 104.644 104.644 107.293 -2.649 RESID 127 (G): C 173.933 173.933 175.817 -1.884 RESID 127 (G): CA 47.281 47.281 47.056 0.225 RESID 127 (G): H 8.248 8.248 8.697 -0.449 RESID 128 (L): N 117.354 117.354 120.870 -3.516 RESID 128 (L): HA 4.012 4.012 3.980 0.032 RESID 128 (L): C 177.443 177.443 177.833 -0.390 RESID 128 (L): CA 56.626 56.626 57.142 -0.516 RESID 128 (L): CB 42.260 42.260 41.549 0.711 RESID 128 (L): H 7.568 7.568 7.568 -0.000 RESID 129 (F): N 113.971 113.971 116.896 -2.925 RESID 129 (F): HA 4.458 4.458 4.381 0.077 RESID 129 (F): C 176.216 176.216 176.554 -0.338 RESID 129 (F): CA 58.385 58.385 61.282 -2.897 RESID 129 (F): CB 39.719 39.719 39.871 -0.152 RESID 129 (F): H 7.639 7.639 7.326 0.313 RESID 130 (L): N 117.752 117.752 118.638 -0.886 RESID 130 (L): HA 4.433 4.433 4.879 -0.446 RESID 130 (L): CA 54.156 54.156 52.264 1.892 RESID 130 (L): H 8.099 8.099 8.145 -0.046 RESID 131 (P): HA 4.450 4.450 4.914 -0.464 RESID 131 (P): CA 63.899 63.899 61.585 2.314 RESID 132 (P): HA 4.262 4.262 4.398 -0.136 RESID 132 (P): C 177.616 177.616 178.714 -1.098 RESID 132 (P): CA 64.980 64.980 65.242 -0.262 RESID 132 (P): CB 31.625 31.625 32.054 -0.429 RESID 133 (W): N 115.508 115.508 120.881 -5.373 RESID 133 (W): HA 4.592 4.592 4.451 0.141 RESID 133 (W): C 176.842 176.842 176.262 0.580 RESID 133 (W): CA 57.283 57.283 59.871 -2.588 RESID 133 (W): CB 28.596 28.596 29.439 -0.843 RESID 133 (W): H 7.311 7.311 8.569 -1.258 RESID 134 (L): N 119.570 119.570 116.375 3.195 RESID 134 (L): HA 4.177 4.177 4.565 -0.388 RESID 134 (L): C 175.768 175.768 176.436 -0.668 RESID 134 (L): CA 55.621 55.621 53.594 2.027 RESID 134 (L): CB 42.648 42.648 41.694 0.954 RESID 134 (L): H 7.453 7.453 7.405 0.048 RESID 135 (A): N 119.004 119.004 122.215 -3.211 RESID 135 (A): HA 4.223 4.223 4.229 -0.006 RESID 135 (A): C 177.170 177.170 177.784 -0.614 RESID 135 (A): CA 52.456 52.456 54.110 -1.654 RESID 135 (A): CB 19.736 19.736 19.599 0.137 RESID 135 (A): H 7.541 7.541 7.745 -0.204 RESID 136 (G): N 105.879 105.879 106.536 -0.657 RESID 136 (G): C 173.042 173.042 174.740 -1.698 RESID 136 (G): CA 45.693 45.693 45.655 0.038 RESID 136 (G): H 7.846 7.846 7.902 -0.057 N HA C CA CB H RESID 6 (L): -1.145 -0.016 ----- 2.614 -0.619 0.248 RESID 7 (P): ----- -0.157 0.451 2.643 -0.880 ----- RESID 8 (L): 1.133 -0.095 -0.441 0.657 0.570 -0.359 RESID 9 (F): -1.016 0.042 0.429 -0.023 0.501 0.085 RESID 10 (Y): -0.182 0.284 -0.268 0.532 0.503 -0.076 RESID 11 (T): -1.314 -0.134 -0.818 0.557 -0.500 0.352 RESID 12 (I): -0.660 -0.227 -1.503 1.364 1.422 0.159 RESID 13 (N): -4.578 -0.042 -1.824 0.099 0.475 0.273 RESID 14 (L): -4.385 0.111 -0.542 0.336 -0.096 -0.230 RESID 15 (I): -2.305 -0.080 ----- 3.143 -0.627 0.536 RESID 17 (P): ----- -0.243 -1.085 1.233 -0.045 ----- RESID 18 (C): -3.377 0.009 1.187 1.117 -0.494 0.036 RESID 19 (L): 3.373 -0.091 -0.140 0.880 0.451 1.136 RESID 20 (L): -1.263 0.028 -0.983 0.508 0.870 0.866 RESID 21 (I): 3.696 -0.165 -0.271 0.655 0.861 -0.032 RESID 22 (S): -2.068 -0.209 0.395 1.250 -0.129 0.654 RESID 23 (C): -1.474 -0.092 1.583 0.234 -0.708 -0.553 RESID 24 (L): -3.763 0.179 -0.341 -0.529 -0.090 0.479 RESID 25 (T): 1.294 -0.265 -0.655 1.611 ----- 0.448 RESID 26 (V): -2.545 -0.295 -0.321 1.430 0.727 0.434 RESID 27 (L): -3.452 -0.062 -0.876 0.217 0.780 -0.149 RESID 28 (V): 0.110 -0.164 -0.873 0.161 0.568 0.374 RESID 29 (F): -2.437 -0.150 0.076 0.730 -0.006 0.027 RESID 30 (Y): -4.245 -0.294 -0.123 -0.140 -1.109 0.038 RESID 31 (L): -1.088 -0.357 ----- 2.937 -0.491 -0.473 RESID 34 (E): ----- ----- 0.166 2.583 ----- ----- RESID 35 (C): -7.493 0.058 -1.163 0.144 0.097 -1.086 RESID 36 (G): -0.643 ----- -1.151 -0.856 ----- 0.194 RESID 37 (E): -0.237 -0.054 -1.464 -1.232 0.278 0.532 RESID 38 (K): 3.999 0.247 -0.684 -1.659 -0.728 0.847 RESID 39 (I): -3.432 -0.189 -0.686 0.621 ----- 0.448 RESID 40 (T): 1.081 -0.170 -0.628 0.767 ----- 0.627 RESID 41 (L): 0.655 -0.219 1.064 -0.032 -0.075 0.392 RESID 42 (C): -0.047 -0.093 -0.140 1.121 -0.382 0.461 RESID 43 (I): -1.848 -0.272 -0.956 1.719 1.173 0.742 RESID 44 (S): -0.873 -0.194 -0.056 1.166 ----- 0.521 RESID 45 (V): 2.105 -0.211 -1.176 0.316 0.099 -0.226 RESID 46 (L): 0.194 -0.081 1.054 0.441 0.329 0.679 RESID 47 (L): 0.206 0.186 -0.421 -0.136 0.415 1.216 RESID 48 (S): 0.942 -0.137 -1.146 1.846 0.348 0.305 RESID 49 (L): -1.936 -0.172 -0.403 0.014 0.133 0.765 RESID 50 (T): 1.261 -0.402 -0.863 2.486 ----- 0.195 RESID 51 (V): -2.958 -0.325 -0.152 0.896 -0.075 0.102 RESID 52 (F): -1.781 -0.159 -0.170 0.734 0.209 -0.463 RESID 53 (L): -3.897 0.339 1.424 0.256 0.541 0.910 RESID 54 (L): 0.742 0.153 -0.150 0.100 0.279 0.865 RESID 55 (L): -0.015 0.241 0.037 0.342 0.195 0.839 RESID 56 (I): 1.215 -0.212 -0.777 0.779 0.771 0.549 RESID 57 (T): -0.022 -0.243 -0.315 0.772 0.687 -0.094 RESID 58 (E): -3.880 0.046 -1.248 -0.937 -0.804 -0.301 RESID 59 (I): 1.071 -0.013 -0.700 0.191 -0.093 0.211 RESID 60 (I): 1.716 0.474 ----- -1.845 2.376 0.054 RESID 61 (P): ----- -0.024 0.213 -1.182 -0.632 ----- RESID 62 (S): 5.330 -0.001 1.319 0.452 -0.364 0.078 RESID 63 (T): -1.909 0.299 0.441 -1.388 2.317 -0.379 RESID 64 (S): 1.078 -0.341 0.885 1.787 -2.380 0.243 RESID 65 (S): -0.608 -0.253 -0.372 0.511 0.961 -0.416 RESID 66 (V): 3.125 -0.320 -0.701 -0.262 0.313 -0.103 RESID 67 (S): 1.270 -0.261 ----- 0.914 -0.879 0.172 RESID 68 (P): ----- -0.012 0.486 0.853 0.831 ----- RESID 69 (S): -3.007 -0.377 -0.332 2.305 -2.155 0.364 RESID 70 (I): -2.479 -0.054 1.081 1.616 -0.792 -0.599 RESID 71 (G): -0.339 ----- -0.714 0.341 ----- -0.022 RESID 72 (E): -0.603 -0.260 0.042 1.081 -0.376 0.109 RESID 73 (Y): -4.334 -0.079 2.565 1.379 0.316 0.118 RESID 74 (L): 2.135 0.370 -0.790 0.984 -0.024 0.270 RESID 75 (L): -0.863 -0.039 0.418 0.503 0.153 0.452 RESID 76 (F): -0.499 -0.143 -0.763 0.377 0.278 0.205 RESID 77 (T): -0.427 -0.307 -0.476 1.723 ----- 0.017 RESID 78 (M): -1.561 0.074 0.900 -1.237 -1.007 0.613 RESID 79 (I): 3.719 -0.214 -1.241 1.071 0.037 0.815 RESID 80 (F): -1.025 -0.161 1.540 0.336 -1.026 1.184 RESID 81 (V): 4.419 -0.131 0.584 0.903 0.293 0.063 RESID 82 (T): -1.288 -0.407 -0.120 1.784 -0.326 0.459 RESID 83 (L): -1.109 -0.054 -0.271 0.679 0.538 1.064 RESID 84 (S): -1.646 0.104 0.136 0.982 0.058 0.207 RESID 85 (I): 2.534 -0.246 -0.556 0.651 -0.060 0.363 RESID 86 (V): -1.964 -0.311 -0.097 0.966 -0.425 0.825 RESID 87 (I): -2.069 -0.142 -1.075 2.199 1.026 0.108 RESID 88 (T): -0.637 -0.536 -1.247 1.282 -0.779 -0.574 RESID 89 (V): -3.388 -0.322 -0.061 1.174 -0.097 0.560 RESID 90 (F): -3.301 0.136 -0.279 -0.924 0.917 0.104 RESID 91 (V): -3.555 -0.016 -0.322 -0.226 -0.241 0.536 RESID 92 (L): -2.732 -0.033 -0.927 -0.498 -0.550 0.145 RESID 93 (N): -0.914 0.023 -0.294 -1.310 -0.023 -0.170 RESID 94 (V): 2.500 -0.521 1.897 2.201 -2.868 -0.421 RESID 95 (H): 5.673 -0.158 1.007 -0.423 -1.783 0.247 RESID 96 (H): 2.521 0.175 ----- -0.411 -1.606 -0.367 RESID 97 (R): -3.750 -0.442 -0.268 0.814 -0.570 -0.021 RESID 98 (S): 0.300 -0.242 ----- -0.296 -0.537 -0.372 RESID 99 (P): ----- -0.009 0.721 0.010 -0.203 ----- RESID 100 (E): 3.169 0.153 0.716 -0.201 1.055 -0.026 RESID 101 (T): 5.111 0.038 0.235 -1.199 0.410 -0.070 RESID 102 (H): 0.253 -0.021 0.004 0.335 -2.717 0.723 RESID 103 (T): -2.833 0.119 -1.178 -0.938 0.537 -0.384 RESID 104 (G): -3.711 ----- 0.911 0.970 ----- -0.419 RESID 105 (G): -1.102 ----- 1.606 1.192 ----- 0.417 RESID 106 (G): 0.905 ----- 0.572 0.054 ----- 0.085 RESID 107 (G): -3.754 ----- -0.236 0.192 ----- 0.165 RESID 108 (G): -1.370 ----- 0.455 1.256 ----- -0.211 RESID 109 (I): -0.023 0.057 -1.074 -0.770 0.054 0.353 RESID 110 (D): 1.645 -0.178 -0.701 -1.523 0.082 -0.128 RESID 111 (R): 0.484 -0.263 -1.228 -0.118 0.320 -0.636 RESID 112 (I): -1.607 -0.284 -0.461 2.600 0.798 0.126 RESID 113 (F): -3.765 0.008 -0.196 -0.950 -0.364 -0.073 RESID 114 (L): 1.195 0.023 -0.065 0.302 0.703 -0.221 RESID 115 (W): -2.003 -0.012 0.312 1.130 -1.266 0.352 RESID 116 (M): -1.852 -0.164 -0.778 0.189 -0.823 0.748 RESID 117 (F): 1.068 -0.014 -0.373 -0.508 0.928 0.570 RESID 118 (I): 3.775 -0.566 -0.366 1.506 -0.228 0.538 RESID 119 (I): -2.532 -0.398 -0.163 0.798 -0.755 0.972 RESID 120 (V): 1.651 -0.311 0.372 1.993 0.914 0.368 RESID 121 (C): -2.987 -0.117 0.617 0.025 -0.666 0.535 RESID 122 (L): 1.999 -0.209 -0.462 1.185 0.581 0.776 RESID 123 (L): -2.014 -0.148 0.395 -0.237 1.020 0.972 RESID 124 (G): -0.709 ----- -2.088 -0.377 ----- 0.003 RESID 125 (T): -3.497 -0.075 -0.033 1.102 -0.097 0.335 RESID 126 (V): -1.855 -0.283 -0.589 0.743 0.296 0.392 RESID 127 (G): -2.649 ----- -1.884 0.225 ----- -0.449 RESID 128 (L): -3.516 0.032 -0.390 -0.516 0.711 -0.000 RESID 129 (F): -2.925 0.077 -0.338 -2.897 -0.152 0.313 RESID 130 (L): -0.886 -0.446 ----- 1.892 ----- -0.046 RESID 131 (P): ----- -0.464 ----- 2.314 ----- ----- RESID 132 (P): ----- -0.136 -1.098 -0.262 -0.429 ----- RESID 133 (W): -5.373 0.141 0.580 -2.588 -0.843 -1.258 RESID 134 (L): 3.195 -0.388 -0.668 2.027 0.954 0.048 RESID 135 (A): -3.211 -0.006 -0.614 -1.654 0.137 -0.204 RESID 136 (G): -0.657 ----- -1.698 0.038 ----- -0.057 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 121 Average Difference: 0.690 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 130 Average Difference: 0.092 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 120 Average Difference: 0.184 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 129 Average Difference: -0.499 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 110 Average Difference: 0.019 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 121 Average Difference: -0.197 +/- 0.457 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.365 -0.738 RESID 5 (E): HA 4.208 4.208 4.365 -0.157 RESID 5 (E): C 176.581 176.581 175.070 1.511 RESID 5 (E): CA 57.045 57.045 56.284 0.761 RESID 5 (E): CB 30.038 30.038 29.834 0.204 RESID 5 (E): H 8.003 8.003 8.263 -0.260 RESID 6 (L): N 121.267 121.267 122.235 -0.968 RESID 6 (L): HA 4.425 4.425 4.636 -0.211 RESID 6 (L): CA 55.635 55.635 53.377 2.258 RESID 6 (L): CB 41.296 41.296 41.798 -0.502 RESID 6 (L): H 8.104 8.104 7.850 0.254 RESID 7 (P): HA 4.399 4.399 4.642 -0.243 RESID 7 (P): C 178.408 178.408 177.819 0.589 RESID 7 (P): CA 64.712 64.712 61.965 2.747 RESID 7 (P): CB 31.917 31.917 32.909 -0.992 RESID 8 (L): N 121.835 121.835 120.723 1.112 RESID 8 (L): HA 4.089 4.089 4.060 0.029 RESID 8 (L): C 177.902 177.902 178.433 -0.531 RESID 8 (L): CA 58.105 58.105 57.579 0.526 RESID 8 (L): CB 41.607 41.607 41.088 0.519 RESID 8 (L): H 8.162 8.162 8.526 -0.364 RESID 9 (F): N 118.342 118.342 118.841 -0.499 RESID 9 (F): HA 4.189 4.189 4.106 0.083 RESID 9 (F): C 177.596 177.596 177.552 0.044 RESID 9 (F): CA 61.114 61.114 61.696 -0.582 RESID 9 (F): CB 38.727 38.727 38.534 0.193 RESID 9 (F): H 8.318 8.318 8.225 0.093 RESID 10 (Y): N 117.584 117.584 118.633 -1.049 RESID 10 (Y): HA 4.154 4.154 4.459 -0.305 RESID 10 (Y): C 177.630 177.630 177.525 0.105 RESID 10 (Y): CA 61.036 61.036 60.654 0.383 RESID 10 (Y): CB 38.660 38.660 38.351 0.309 RESID 10 (Y): H 8.105 8.105 8.570 -0.465 RESID 11 (T): N 115.563 115.563 116.033 -0.470 RESID 11 (T): HA 3.871 3.871 3.860 0.011 RESID 11 (T): C 175.955 175.955 175.998 -0.043 RESID 11 (T): CA 67.290 67.290 66.712 0.578 RESID 11 (T): CB 68.201 68.201 68.703 -0.502 RESID 11 (T): H 7.915 7.915 7.760 0.155 RESID 12 (I): N 119.727 119.727 120.311 -0.584 RESID 12 (I): HA 3.699 3.699 3.879 -0.180 RESID 12 (I): C 175.773 175.773 177.027 -1.254 RESID 12 (I): CA 64.699 64.699 63.347 1.352 RESID 12 (I): CB 38.096 38.096 36.643 1.453 RESID 12 (I): H 8.186 8.186 7.926 0.260 RESID 13 (N): N 114.190 114.190 118.718 -4.528 RESID 13 (N): HA 4.422 4.422 4.485 -0.063 RESID 13 (N): C 174.786 174.786 176.655 -1.869 RESID 13 (N): CA 55.555 55.555 55.505 0.050 RESID 13 (N): CB 39.358 39.358 39.124 0.234 RESID 13 (N): H 7.601 7.601 7.437 0.164 RESID 14 (L): N 115.031 115.031 119.734 -4.703 RESID 14 (L): HA 4.196 4.196 4.113 0.083 RESID 14 (L): C 177.540 177.540 178.022 -0.482 RESID 14 (L): CA 56.407 56.407 56.340 0.067 RESID 14 (L): CB 41.842 41.842 42.277 -0.435 RESID 14 (L): H 7.390 7.390 7.459 -0.069 RESID 15 (I): N 118.223 118.223 120.265 -2.042 RESID 15 (I): HA 3.613 3.613 3.626 -0.013 RESID 15 (I): CA 65.720 65.720 62.608 3.112 RESID 15 (I): CB 37.612 37.612 38.136 -0.524 RESID 15 (I): H 8.123 8.123 7.749 0.374 RESID 17 (P): HA 4.069 4.069 4.333 -0.264 RESID 17 (P): C 177.721 177.721 178.991 -1.270 RESID 17 (P): CA 66.761 66.761 65.495 1.266 RESID 17 (P): CB 30.742 30.742 30.762 -0.019 RESID 18 (C): N 113.538 113.538 116.807 -3.269 RESID 18 (C): HA 4.008 4.008 4.165 -0.157 RESID 18 (C): C 177.683 177.683 177.164 0.519 RESID 18 (C): CA 64.500 64.500 63.606 0.894 RESID 18 (C): CB 26.873 26.873 26.639 0.234 RESID 18 (C): H 7.410 7.410 7.467 -0.057 RESID 19 (L): N 122.545 122.545 119.815 2.730 RESID 19 (L): HA 3.999 3.999 4.106 -0.107 RESID 19 (L): C 178.608 178.608 178.756 -0.148 RESID 19 (L): CA 58.421 58.421 57.420 1.001 RESID 19 (L): CB 41.844 41.844 41.359 0.485 RESID 19 (L): H 8.635 8.635 7.395 1.240 RESID 20 (L): N 119.404 119.404 120.245 -0.841 RESID 20 (L): HA 4.006 4.006 3.883 0.123 RESID 20 (L): C 178.540 178.540 179.456 -0.916 RESID 20 (L): CA 58.799 58.799 58.322 0.477 RESID 20 (L): CB 41.999 41.999 41.799 0.200 RESID 20 (L): H 8.392 8.392 7.472 0.920 RESID 21 (I): N 117.335 117.335 114.055 3.280 RESID 21 (I): HA 3.651 3.651 3.793 -0.142 RESID 21 (I): C 177.249 177.249 177.587 -0.338 RESID 21 (I): CA 65.261 65.261 64.582 0.679 RESID 21 (I): CB 37.960 37.960 37.263 0.697 RESID 21 (I): H 8.403 8.403 8.431 -0.028 RESID 22 (S): N 116.385 116.385 118.060 -1.675 RESID 22 (S): HA 4.056 4.056 4.155 -0.099 RESID 22 (S): C 176.813 176.813 176.432 0.381 RESID 22 (S): CA 63.866 63.866 61.940 1.926 RESID 22 (S): CB 62.898 62.898 63.092 -0.194 RESID 22 (S): H 8.271 8.271 7.581 0.690 RESID 23 (C): N 119.001 119.001 120.577 -1.576 RESID 23 (C): HA 3.990 3.990 4.121 -0.131 RESID 23 (C): C 177.594 177.594 176.195 1.399 RESID 23 (C): CA 64.429 64.429 61.546 2.883 RESID 23 (C): CB 26.940 26.940 26.774 0.166 RESID 23 (C): H 8.161 8.161 8.574 -0.413 RESID 24 (L): N 117.814 117.814 120.789 -2.975 RESID 24 (L): HA 3.977 3.977 3.814 0.163 RESID 24 (L): C 177.944 177.944 178.301 -0.357 RESID 24 (L): CA 58.287 58.287 58.611 -0.324 RESID 24 (L): CB 41.903 41.903 41.992 -0.089 RESID 24 (L): H 8.106 8.106 7.551 0.555 RESID 25 (T): N 115.670 115.670 114.205 1.465 RESID 25 (T): HA 3.687 3.687 3.904 -0.217 RESID 25 (T): C 175.845 175.845 176.290 -0.445 RESID 25 (T): CA 68.306 68.306 66.775 1.530 RESID 25 (T): H 7.924 7.924 7.470 0.454 RESID 26 (V): N 118.809 118.809 121.555 -2.746 RESID 26 (V): HA 3.515 3.515 3.379 0.136 RESID 26 (V): C 177.530 177.530 177.182 0.348 RESID 26 (V): CA 67.281 67.281 66.109 1.172 RESID 26 (V): CB 31.724 31.724 31.205 0.519 RESID 26 (V): H 7.764 7.764 7.250 0.514 RESID 27 (L): N 117.958 117.958 121.437 -3.479 RESID 27 (L): HA 4.036 4.036 4.160 -0.124 RESID 27 (L): C 178.163 178.163 178.557 -0.394 RESID 27 (L): CA 58.509 58.509 57.775 0.734 RESID 27 (L): CB 41.919 41.919 40.816 1.103 RESID 27 (L): H 7.912 7.912 8.042 -0.130 RESID 28 (V): N 114.472 114.472 118.934 -4.462 RESID 28 (V): HA 3.535 3.535 3.788 -0.253 RESID 28 (V): C 176.871 176.871 177.727 -0.856 RESID 28 (V): CA 65.977 65.977 65.156 0.821 RESID 28 (V): CB 31.934 31.934 31.194 0.740 RESID 28 (V): H 7.892 7.892 7.588 0.304 RESID 29 (F): N 115.206 115.206 116.535 -1.329 RESID 29 (F): HA 4.203 4.203 4.228 -0.025 RESID 29 (F): C 176.614 176.614 177.302 -0.688 RESID 29 (F): CA 60.964 60.964 60.645 0.319 RESID 29 (F): CB 39.752 39.752 38.483 1.269 RESID 29 (F): H 7.748 7.748 7.896 -0.148 RESID 30 (Y): N 115.975 115.975 119.159 -3.184 RESID 30 (Y): HA 4.322 4.322 4.167 0.155 RESID 30 (Y): C 175.553 175.553 175.727 -0.174 RESID 30 (Y): CA 59.598 59.598 60.210 -0.612 RESID 30 (Y): CB 39.763 39.763 39.758 0.005 RESID 30 (Y): H 7.985 7.985 7.737 0.248 RESID 31 (L): N 120.780 120.780 120.504 0.276 RESID 31 (L): HA 4.427 4.427 4.532 -0.105 RESID 31 (L): CA 54.665 54.665 51.298 3.367 RESID 31 (L): CB 42.388 42.388 43.558 -1.170 RESID 31 (L): H 7.643 7.643 7.814 -0.171 RESID 34 (E): C 176.271 176.271 176.873 -0.602 RESID 34 (E): CA 57.590 57.590 57.513 0.077 RESID 35 (C): N 116.430 116.430 119.566 -3.136 RESID 35 (C): HA 4.367 4.367 4.350 0.017 RESID 35 (C): C 175.198 175.198 175.710 -0.512 RESID 35 (C): CA 60.293 60.293 60.230 0.062 RESID 35 (C): CB 28.130 28.130 27.898 0.232 RESID 35 (C): H 7.970 7.970 8.701 -0.731 RESID 36 (G): N 108.315 108.315 106.982 1.333 RESID 36 (G): C 174.610 174.610 173.782 0.828 RESID 36 (G): CA 46.004 46.004 45.214 0.790 RESID 36 (G): H 8.120 8.120 7.831 0.289 RESID 37 (E): N 121.347 121.347 122.175 -0.828 RESID 37 (E): HA 4.047 4.047 3.960 0.087 RESID 37 (E): C 177.338 177.338 177.063 0.275 RESID 37 (E): CA 58.507 58.507 59.130 -0.624 RESID 37 (E): CB 29.570 29.570 29.724 -0.153 RESID 37 (E): H 8.423 8.423 7.991 0.432 RESID 38 (K): N 123.788 123.788 119.659 4.129 RESID 38 (K): HA 4.196 4.196 4.091 0.105 RESID 38 (K): C 177.976 177.976 178.874 -0.898 RESID 38 (K): CA 58.273 58.273 59.499 -1.226 RESID 38 (K): CB 31.649 31.649 32.060 -0.411 RESID 38 (K): H 8.211 8.211 8.072 0.139 RESID 39 (I): N 115.675 115.675 119.072 -3.397 RESID 39 (I): HA 3.608 3.608 3.771 -0.163 RESID 39 (I): C 177.204 177.204 177.921 -0.717 RESID 39 (I): CA 65.501 65.501 64.555 0.946 RESID 39 (I): H 7.933 7.933 7.571 0.362 RESID 40 (T): N 117.411 117.411 117.044 0.367 RESID 40 (T): HA 3.844 3.844 3.971 -0.127 RESID 40 (T): C 175.983 175.983 176.622 -0.639 RESID 40 (T): CA 67.360 67.360 66.904 0.456 RESID 40 (T): H 8.362 8.362 7.431 0.931 RESID 41 (L): N 123.059 123.059 121.841 1.218 RESID 41 (L): HA 4.016 4.016 4.281 -0.265 RESID 41 (L): C 178.914 178.914 178.158 0.756 RESID 41 (L): CA 58.366 58.366 57.483 0.884 RESID 41 (L): CB 42.050 42.050 41.879 0.171 RESID 41 (L): H 8.282 8.282 7.926 0.356 RESID 42 (C): N 118.762 118.762 118.911 -0.149 RESID 42 (C): HA 3.936 3.936 4.219 -0.283 RESID 42 (C): C 176.607 176.607 177.033 -0.426 RESID 42 (C): CA 64.317 64.317 62.662 1.655 RESID 42 (C): CB 26.919 26.919 26.410 0.509 RESID 42 (C): H 8.195 8.195 7.696 0.499 RESID 43 (I): N 117.589 117.589 120.649 -3.060 RESID 43 (I): HA 3.607 3.607 3.762 -0.155 RESID 43 (I): C 177.323 177.323 177.491 -0.168 RESID 43 (I): CA 65.249 65.249 65.182 0.067 RESID 43 (I): CB 38.038 38.038 38.053 -0.015 RESID 43 (I): H 8.428 8.428 7.702 0.726 RESID 44 (S): N 115.950 115.950 115.997 -0.047 RESID 44 (S): HA 4.012 4.012 4.172 -0.160 RESID 44 (S): C 176.965 176.965 176.659 0.306 RESID 44 (S): CA 63.575 63.575 62.085 1.490 RESID 44 (S): H 7.984 7.984 7.645 0.339 RESID 45 (V): N 123.544 123.544 121.547 1.997 RESID 45 (V): HA 3.548 3.548 3.750 -0.202 RESID 45 (V): C 177.139 177.139 178.294 -1.155 RESID 45 (V): CA 67.233 67.233 66.585 0.648 RESID 45 (V): CB 31.642 31.642 31.332 0.310 RESID 45 (V): H 8.280 8.280 7.791 0.489 RESID 46 (L): N 119.883 119.883 121.137 -1.254 RESID 46 (L): HA 3.943 3.943 4.047 -0.104 RESID 46 (L): C 180.125 180.125 178.387 1.738 RESID 46 (L): CA 58.600 58.600 57.896 0.704 RESID 46 (L): CB 42.012 42.012 41.479 0.533 RESID 46 (L): H 8.117 8.117 7.492 0.625 RESID 47 (L): N 120.193 120.193 119.737 0.456 RESID 47 (L): HA 4.004 4.004 3.912 0.092 RESID 47 (L): C 178.370 178.370 179.146 -0.776 RESID 47 (L): CA 58.426 58.426 58.400 0.026 RESID 47 (L): CB 42.055 42.055 40.773 1.282 RESID 47 (L): H 8.933 8.933 8.208 0.725 RESID 48 (S): N 115.861 115.861 114.271 1.590 RESID 48 (S): HA 4.013 4.013 4.168 -0.155 RESID 48 (S): C 175.642 175.642 177.173 -1.531 RESID 48 (S): CA 63.571 63.571 61.587 1.984 RESID 48 (S): CB 62.879 62.879 63.049 -0.170 RESID 48 (S): H 7.996 7.996 7.639 0.357 RESID 49 (L): N 120.673 120.673 124.129 -3.456 RESID 49 (L): HA 4.035 4.035 4.126 -0.091 RESID 49 (L): C 178.229 178.229 178.839 -0.610 RESID 49 (L): CA 58.283 58.283 58.519 -0.236 RESID 49 (L): CB 41.946 41.946 42.179 -0.233 RESID 49 (L): H 8.352 8.352 8.653 -0.301 RESID 50 (T): N 115.582 115.582 114.777 0.805 RESID 50 (T): HA 3.672 3.672 3.999 -0.327 RESID 50 (T): C 175.877 175.877 176.777 -0.900 RESID 50 (T): CA 68.628 68.628 66.744 1.884 RESID 50 (T): H 7.937 7.937 8.493 -0.556 RESID 51 (V): N 119.774 119.774 122.328 -2.554 RESID 51 (V): HA 3.498 3.498 3.731 -0.233 RESID 51 (V): C 177.162 177.162 177.239 -0.077 RESID 51 (V): CA 67.585 67.585 66.551 1.034 RESID 51 (V): CB 31.521 31.521 31.963 -0.442 RESID 51 (V): H 8.115 8.115 7.427 0.688 RESID 52 (F): N 118.808 118.808 120.681 -1.873 RESID 52 (F): HA 4.122 4.122 4.279 -0.157 RESID 52 (F): C 176.697 176.697 176.735 -0.038 RESID 52 (F): CA 61.771 61.771 60.390 1.381 RESID 52 (F): CB 39.262 39.262 39.268 -0.006 RESID 52 (F): H 8.256 8.256 8.524 -0.268 RESID 53 (L): N 117.267 117.267 121.904 -4.637 RESID 53 (L): HA 3.893 3.893 3.482 0.411 RESID 53 (L): C 179.319 179.319 177.612 1.707 RESID 53 (L): CA 57.985 57.985 57.798 0.187 RESID 53 (L): CB 41.827 41.827 41.485 0.342 RESID 53 (L): H 8.443 8.443 8.287 0.156 RESID 54 (L): N 119.762 119.762 119.278 0.484 RESID 54 (L): HA 4.054 4.054 4.032 0.022 RESID 54 (L): C 178.827 178.827 178.827 0.000 RESID 54 (L): CA 58.105 58.105 57.961 0.144 RESID 54 (L): CB 41.947 41.947 41.932 0.014 RESID 54 (L): H 8.205 8.205 7.370 0.835 RESID 55 (L): N 118.585 118.585 119.261 -0.676 RESID 55 (L): HA 4.077 4.077 4.154 -0.077 RESID 55 (L): C 178.909 178.909 178.774 0.135 RESID 55 (L): CA 58.108 58.108 58.008 0.100 RESID 55 (L): CB 41.979 41.979 42.005 -0.026 RESID 55 (L): H 8.179 8.179 7.411 0.768 RESID 56 (I): N 116.079 116.079 115.256 0.823 RESID 56 (I): HA 3.729 3.729 4.071 -0.342 RESID 56 (I): C 176.988 176.988 177.679 -0.691 RESID 56 (I): CA 64.257 64.257 62.961 1.296 RESID 56 (I): CB 37.417 37.417 36.520 0.897 RESID 56 (I): H 8.040 8.040 7.222 0.818 RESID 57 (T): N 110.105 110.105 112.374 -2.269 RESID 57 (T): HA 4.015 4.015 4.286 -0.271 RESID 57 (T): C 175.435 175.435 175.968 -0.533 RESID 57 (T): CA 65.067 65.067 64.744 0.323 RESID 57 (T): CB 69.179 69.179 68.593 0.586 RESID 57 (T): H 7.655 7.655 7.914 -0.259 RESID 58 (E): N 117.313 117.313 121.340 -4.027 RESID 58 (E): HA 4.333 4.333 4.304 0.029 RESID 58 (E): C 176.940 176.940 178.234 -1.294 RESID 58 (E): CA 57.068 57.068 57.471 -0.404 RESID 58 (E): CB 29.396 29.396 29.681 -0.285 RESID 58 (E): H 7.521 7.521 8.218 -0.697 RESID 59 (I): N 114.870 114.870 114.329 0.541 RESID 59 (I): HA 4.089 4.089 4.115 -0.026 RESID 59 (I): C 175.456 175.456 176.099 -0.643 RESID 59 (I): CA 62.434 62.434 62.095 0.339 RESID 59 (I): CB 38.657 38.657 39.125 -0.468 RESID 59 (I): H 7.579 7.579 7.391 0.188 RESID 60 (I): N 119.354 119.354 118.438 0.916 RESID 60 (I): HA 4.304 4.304 3.881 0.423 RESID 60 (I): CA 59.617 59.617 61.535 -1.918 RESID 60 (I): CB 38.862 38.862 36.770 2.092 RESID 60 (I): H 7.629 7.629 7.577 0.052 RESID 61 (P): HA 4.400 4.400 4.424 -0.024 RESID 61 (P): C 177.144 177.144 176.057 1.087 RESID 61 (P): CA 63.808 63.808 63.795 0.013 RESID 61 (P): CB 31.882 31.882 32.691 -0.809 RESID 62 (S): N 114.474 114.474 112.508 1.966 RESID 62 (S): HA 4.434 4.434 4.714 -0.280 RESID 62 (S): C 175.161 175.161 173.670 1.491 RESID 62 (S): CA 59.047 59.047 58.143 0.904 RESID 62 (S): CB 63.704 63.704 65.199 -1.495 RESID 62 (S): H 8.186 8.186 7.887 0.299 RESID 63 (T): N 113.573 113.573 117.490 -3.917 RESID 63 (T): HA 4.319 4.319 4.528 -0.209 RESID 63 (T): C 174.834 174.834 173.749 1.085 RESID 63 (T): CA 62.377 62.377 61.975 0.402 RESID 63 (T): CB 69.422 69.422 68.321 1.101 RESID 63 (T): H 7.963 7.963 8.489 -0.526 RESID 64 (S): N 116.598 116.598 116.811 -0.213 RESID 64 (S): HA 4.428 4.428 4.903 -0.475 RESID 64 (S): C 174.618 174.618 174.473 0.145 RESID 64 (S): CA 59.045 59.045 57.129 1.917 RESID 64 (S): CB 63.700 63.700 65.232 -1.532 RESID 64 (S): H 8.052 8.052 7.667 0.385 RESID 65 (S): N 116.673 116.673 116.812 -0.139 RESID 65 (S): HA 4.432 4.432 4.390 0.042 RESID 65 (S): C 174.335 174.335 175.066 -0.731 RESID 65 (S): CA 58.927 58.927 59.394 -0.467 RESID 65 (S): CB 63.621 63.621 63.475 0.146 RESID 65 (S): H 8.114 8.114 8.563 -0.449 RESID 66 (V): N 119.054 119.054 118.691 0.363 RESID 66 (V): HA 4.170 4.170 4.397 -0.227 RESID 66 (V): C 175.278 175.278 174.990 0.288 RESID 66 (V): CA 62.062 62.062 61.608 0.454 RESID 66 (V): CB 32.629 32.629 31.870 0.759 RESID 66 (V): H 7.740 7.740 7.526 0.214 RESID 67 (S): N 118.882 118.882 115.809 3.073 RESID 67 (S): HA 4.704 4.704 4.306 0.398 RESID 67 (S): CA 56.715 56.715 57.815 -1.100 RESID 67 (S): CB 63.624 63.624 63.048 0.576 RESID 67 (S): H 8.060 8.060 8.242 -0.182 RESID 68 (P): HA 4.400 4.400 4.503 -0.103 RESID 68 (P): C 176.925 176.925 176.017 0.908 RESID 68 (P): CA 63.748 63.748 63.133 0.615 RESID 68 (P): CB 32.005 32.005 32.181 -0.176 RESID 69 (S): N 114.930 114.930 117.242 -2.312 RESID 69 (S): HA 4.422 4.422 4.725 -0.303 RESID 69 (S): C 175.617 175.617 174.870 0.747 RESID 69 (S): CA 58.697 58.697 57.235 1.462 RESID 69 (S): CB 63.804 63.804 66.159 -2.355 RESID 69 (S): H 8.205 8.205 8.002 0.203 RESID 70 (I): N 120.840 120.840 126.356 -5.516 RESID 70 (I): HA 3.992 3.992 4.127 -0.135 RESID 70 (I): C 177.524 177.524 176.489 1.035 RESID 70 (I): CA 64.335 64.335 61.627 2.708 RESID 70 (I): CB 37.460 37.460 38.270 -0.810 RESID 70 (I): H 8.283 8.283 9.057 -0.774 RESID 71 (G): N 107.823 107.823 107.872 -0.049 RESID 71 (G): C 175.296 175.296 175.648 -0.352 RESID 71 (G): CA 47.455 47.455 47.194 0.261 RESID 71 (G): H 8.557 8.557 8.855 -0.298 RESID 72 (E): N 120.835 120.835 120.525 0.310 RESID 72 (E): HA 3.847 3.847 4.192 -0.345 RESID 72 (E): C 178.198 178.198 178.107 0.091 RESID 72 (E): CA 60.117 60.117 57.853 2.264 RESID 72 (E): CB 29.393 29.393 29.770 -0.377 RESID 72 (E): H 7.922 7.922 7.749 0.173 RESID 73 (Y): N 117.375 117.375 122.452 -5.077 RESID 73 (Y): HA 4.162 4.162 4.291 -0.129 RESID 73 (Y): C 179.912 179.912 177.075 2.837 RESID 73 (Y): CA 62.155 62.155 61.520 0.635 RESID 73 (Y): CB 38.766 38.766 38.827 -0.061 RESID 73 (Y): H 8.062 8.062 7.908 0.154 RESID 74 (L): N 121.493 121.493 118.670 2.823 RESID 74 (L): HA 4.049 4.049 3.779 0.270 RESID 74 (L): C 178.063 178.063 178.790 -0.727 RESID 74 (L): CA 58.495 58.495 57.593 0.902 RESID 74 (L): CB 41.847 41.847 41.782 0.065 RESID 74 (L): H 8.552 8.552 8.837 -0.285 RESID 75 (L): N 120.375 120.375 119.704 0.671 RESID 75 (L): HA 4.040 4.040 4.113 -0.073 RESID 75 (L): C 178.515 178.515 178.985 -0.470 RESID 75 (L): CA 58.638 58.638 57.979 0.659 RESID 75 (L): CB 42.039 42.039 41.141 0.898 RESID 75 (L): H 8.276 8.276 7.446 0.830 RESID 76 (F): N 116.626 116.626 119.588 -2.962 RESID 76 (F): HA 4.079 4.079 4.133 -0.054 RESID 76 (F): C 177.399 177.399 178.181 -0.782 RESID 76 (F): CA 61.734 61.734 61.895 -0.161 RESID 76 (F): CB 38.741 38.741 38.323 0.418 RESID 76 (F): H 8.454 8.454 8.298 0.156 RESID 77 (T): N 116.080 116.080 115.078 1.002 RESID 77 (T): HA 3.687 3.687 3.879 -0.192 RESID 77 (T): C 176.018 176.018 176.575 -0.557 RESID 77 (T): CA 68.640 68.640 66.987 1.653 RESID 77 (T): H 8.224 8.224 8.642 -0.418 RESID 78 (M): N 119.394 119.394 120.138 -0.744 RESID 78 (M): HA 4.129 4.129 4.088 0.041 RESID 78 (M): C 179.608 179.608 178.042 1.566 RESID 78 (M): CA 58.831 58.831 58.203 0.628 RESID 78 (M): CB 31.590 31.590 32.001 -0.411 RESID 78 (M): H 8.372 8.372 7.466 0.906 RESID 79 (I): N 121.819 121.819 118.139 3.680 RESID 79 (I): HA 3.550 3.550 3.695 -0.145 RESID 79 (I): C 176.426 176.426 178.067 -1.641 RESID 79 (I): CA 65.876 65.876 65.004 0.871 RESID 79 (I): CB 37.673 37.673 37.714 -0.041 RESID 79 (I): H 8.391 8.391 7.911 0.480 RESID 80 (F): N 119.916 119.916 121.326 -1.410 RESID 80 (F): HA 4.053 4.053 4.102 -0.049 RESID 80 (F): C 178.568 178.568 177.140 1.428 RESID 80 (F): CA 62.307 62.307 62.685 -0.378 RESID 80 (F): CB 38.774 38.774 39.463 -0.689 RESID 80 (F): H 8.479 8.479 8.108 0.371 RESID 81 (V): N 120.191 120.191 116.206 3.985 RESID 81 (V): HA 3.453 3.453 3.813 -0.360 RESID 81 (V): C 178.225 178.225 178.416 -0.191 RESID 81 (V): CA 67.408 67.408 65.374 2.034 RESID 81 (V): CB 31.556 31.556 30.870 0.686 RESID 81 (V): H 8.928 8.928 8.666 0.262 RESID 82 (T): N 115.930 115.930 118.006 -2.076 RESID 82 (T): HA 3.636 3.636 4.039 -0.403 RESID 82 (T): C 176.420 176.420 176.136 0.284 RESID 82 (T): CA 68.570 68.570 67.626 0.944 RESID 82 (T): CB 68.202 68.202 69.006 -0.804 RESID 82 (T): H 7.969 7.969 7.519 0.450 RESID 83 (L): N 119.780 119.780 119.021 0.759 RESID 83 (L): HA 3.847 3.847 4.252 -0.405 RESID 83 (L): C 178.214 178.214 178.619 -0.405 RESID 83 (L): CA 58.237 58.237 57.910 0.327 RESID 83 (L): CB 41.791 41.791 41.265 0.526 RESID 83 (L): H 8.483 8.483 7.479 1.004 RESID 84 (S): N 114.559 114.559 115.182 -0.623 RESID 84 (S): HA 4.099 4.099 4.257 -0.158 RESID 84 (S): C 176.799 176.799 176.589 0.210 RESID 84 (S): CA 63.609 63.609 61.683 1.926 RESID 84 (S): CB 63.110 63.110 63.223 -0.113 RESID 84 (S): H 8.023 8.023 8.267 -0.244 RESID 85 (I): N 123.962 123.962 123.067 0.895 RESID 85 (I): HA 3.604 3.604 4.239 -0.635 RESID 85 (I): C 177.487 177.487 177.491 -0.004 RESID 85 (I): CA 65.759 65.759 64.890 0.869 RESID 85 (I): CB 37.887 37.887 38.616 -0.729 RESID 85 (I): H 8.054 8.054 7.441 0.613 RESID 86 (V): N 118.744 118.744 118.715 0.029 RESID 86 (V): HA 3.519 3.519 3.662 -0.143 RESID 86 (V): C 177.557 177.557 178.325 -0.768 RESID 86 (V): CA 67.535 67.535 66.439 1.096 RESID 86 (V): CB 31.466 31.466 31.529 -0.063 RESID 86 (V): H 8.158 8.158 7.550 0.608 RESID 87 (I): N 117.206 117.206 119.094 -1.888 RESID 87 (I): HA 3.604 3.604 4.170 -0.566 RESID 87 (I): C 177.283 177.283 178.407 -1.124 RESID 87 (I): CA 65.676 65.676 63.571 2.105 RESID 87 (I): CB 37.589 37.589 36.597 0.992 RESID 87 (I): H 8.459 8.459 8.084 0.375 RESID 88 (T): N 116.158 116.158 117.644 -1.486 RESID 88 (T): HA 3.672 3.672 4.236 -0.564 RESID 88 (T): C 175.485 175.485 176.968 -1.483 RESID 88 (T): CA 68.549 68.549 67.454 1.095 RESID 88 (T): CB 68.127 68.127 68.789 -0.662 RESID 88 (T): H 7.776 7.776 7.328 0.448 RESID 89 (V): N 117.985 117.985 121.173 -3.188 RESID 89 (V): HA 3.543 3.543 3.699 -0.156 RESID 89 (V): C 177.393 177.393 177.280 0.113 RESID 89 (V): CA 66.590 66.590 65.337 1.253 RESID 89 (V): CB 31.778 31.778 31.702 0.076 RESID 89 (V): H 8.206 8.206 8.221 -0.015 RESID 90 (F): N 116.709 116.709 119.673 -2.964 RESID 90 (F): HA 4.378 4.378 4.188 0.190 RESID 90 (F): C 177.305 177.305 177.368 -0.063 RESID 90 (F): CA 61.119 61.119 61.805 -0.686 RESID 90 (F): CB 39.385 39.385 38.981 0.404 RESID 90 (F): H 7.956 7.956 7.521 0.435 RESID 91 (V): N 116.565 116.565 119.680 -3.115 RESID 91 (V): HA 3.835 3.835 3.770 0.065 RESID 91 (V): C 176.927 176.927 177.425 -0.498 RESID 91 (V): CA 65.347 65.347 65.615 -0.268 RESID 91 (V): CB 31.867 31.867 32.056 -0.189 RESID 91 (V): H 8.239 8.239 7.824 0.415 RESID 92 (L): N 117.443 117.443 118.624 -1.181 RESID 92 (L): HA 4.194 4.194 4.260 -0.066 RESID 92 (L): C 177.180 177.180 177.899 -0.719 RESID 92 (L): CA 56.184 56.184 56.494 -0.310 RESID 92 (L): CB 41.944 41.944 42.399 -0.455 RESID 92 (L): H 7.967 7.967 7.725 0.242 RESID 93 (N): N 116.705 116.705 117.671 -0.966 RESID 93 (N): HA 4.647 4.647 4.530 0.117 RESID 93 (N): C 175.129 175.129 175.580 -0.451 RESID 93 (N): CA 53.854 53.854 55.240 -1.386 RESID 93 (N): CB 39.395 39.395 39.339 0.056 RESID 93 (N): H 7.683 7.683 7.789 -0.106 RESID 94 (V): N 118.224 118.224 114.842 3.382 RESID 94 (V): HA 3.961 3.961 4.292 -0.331 RESID 94 (V): C 175.600 175.600 174.195 1.405 RESID 94 (V): CA 62.825 62.825 60.745 2.079 RESID 94 (V): CB 32.214 32.214 33.474 -1.260 RESID 94 (V): H 7.627 7.627 7.471 0.156 RESID 95 (H): N 120.999 120.999 115.111 5.888 RESID 95 (H): HA 4.593 4.593 4.222 0.371 RESID 95 (H): C 174.146 174.146 174.103 0.043 RESID 95 (H): CA 55.666 55.666 56.651 -0.985 RESID 95 (H): CB 29.736 29.736 28.839 0.897 RESID 95 (H): H 8.263 8.263 8.195 0.068 RESID 96 (H): N 122.740 122.740 114.935 7.805 RESID 96 (H): HA 4.633 4.633 4.202 0.431 RESID 96 (H): CA 55.895 55.895 56.154 -0.259 RESID 96 (H): CB 29.750 29.750 29.276 0.474 RESID 96 (H): H 8.298 8.298 8.432 -0.134 RESID 97 (R): N 118.503 118.503 122.966 -4.463 RESID 97 (R): HA 4.312 4.312 4.543 -0.231 RESID 97 (R): C 175.776 175.776 175.778 -0.002 RESID 97 (R): CA 56.225 56.225 56.167 0.058 RESID 97 (R): CB 30.912 30.912 31.360 -0.448 RESID 97 (R): H 8.250 8.250 8.529 -0.279 RESID 98 (S): N 118.482 118.482 118.846 -0.364 RESID 98 (S): HA 4.722 4.722 4.743 -0.021 RESID 98 (S): CA 56.547 56.547 56.863 -0.316 RESID 98 (S): CB 63.624 63.624 64.505 -0.881 RESID 98 (S): H 8.254 8.254 8.267 -0.013 RESID 99 (P): HA 4.403 4.403 4.465 -0.062 RESID 99 (P): C 176.899 176.899 176.916 -0.017 RESID 99 (P): CA 63.701 63.701 64.411 -0.710 RESID 99 (P): CB 31.949 31.949 32.623 -0.674 RESID 100 (E): N 120.187 120.187 115.178 5.009 RESID 100 (E): HA 4.288 4.288 4.386 -0.098 RESID 100 (E): C 176.593 176.593 175.401 1.192 RESID 100 (E): CA 56.722 56.722 56.722 -0.000 RESID 100 (E): CB 29.999 29.999 30.003 -0.004 RESID 100 (E): H 8.401 8.401 8.202 0.199 RESID 101 (T): N 113.968 113.968 116.222 -2.254 RESID 101 (T): HA 4.286 4.286 4.360 -0.074 RESID 101 (T): C 174.525 174.525 174.129 0.396 RESID 101 (T): CA 61.956 61.956 62.910 -0.954 RESID 101 (T): CB 69.697 69.697 69.002 0.695 RESID 101 (T): H 7.945 7.945 7.810 0.135 RESID 102 (H): N 120.322 120.322 125.164 -4.842 RESID 102 (H): HA 4.741 4.741 4.754 -0.013 RESID 102 (H): C 174.783 174.783 174.309 0.474 RESID 102 (H): CA 55.701 55.701 55.515 0.186 RESID 102 (H): CB 29.093 29.093 29.486 -0.393 RESID 102 (H): H 8.455 8.455 8.585 -0.130 RESID 103 (T): N 114.282 114.282 116.416 -2.134 RESID 103 (T): HA 4.352 4.352 4.576 -0.224 RESID 103 (T): C 175.104 175.104 175.885 -0.781 RESID 103 (T): CA 62.057 62.057 61.335 0.722 RESID 103 (T): CB 69.966 69.966 70.917 -0.951 RESID 103 (T): H 8.069 8.069 8.291 -0.222 RESID 104 (G): N 111.159 111.159 112.213 -1.054 RESID 104 (G): C 174.776 174.776 175.164 -0.388 RESID 104 (G): CA 45.588 45.588 45.185 0.403 RESID 104 (G): H 8.393 8.393 8.797 -0.404 RESID 105 (G): N 108.657 108.657 112.559 -3.902 RESID 105 (G): C 174.957 174.957 174.768 0.189 RESID 105 (G): CA 45.612 45.612 45.344 0.268 RESID 105 (G): H 8.275 8.275 8.108 0.167 RESID 106 (G): N 108.870 108.870 110.843 -1.973 RESID 106 (G): C 174.877 174.877 173.000 1.877 RESID 106 (G): CA 45.665 45.665 44.997 0.668 RESID 106 (G): H 8.357 8.357 7.796 0.561 RESID 107 (G): N 108.476 108.476 108.887 -0.411 RESID 107 (G): C 174.877 174.877 174.961 -0.084 RESID 107 (G): CA 45.696 45.696 44.746 0.950 RESID 107 (G): H 8.330 8.330 8.225 0.105 RESID 108 (G): N 108.486 108.486 109.188 -0.702 RESID 108 (G): C 175.345 175.345 175.290 0.055 RESID 108 (G): CA 45.763 45.763 45.502 0.261 RESID 108 (G): H 8.328 8.328 8.391 -0.063 RESID 109 (I): N 120.433 120.433 119.409 1.024 RESID 109 (I): HA 3.968 3.968 3.904 0.064 RESID 109 (I): C 176.127 176.127 177.034 -0.907 RESID 109 (I): CA 62.735 62.735 63.273 -0.538 RESID 109 (I): CB 38.125 38.125 38.149 -0.024 RESID 109 (I): H 8.192 8.192 8.114 0.079 RESID 110 (D): N 121.148 121.148 120.895 0.253 RESID 110 (D): HA 4.306 4.306 4.709 -0.403 RESID 110 (D): C 177.651 177.651 178.192 -0.541 RESID 110 (D): CA 56.776 56.776 57.810 -1.034 RESID 110 (D): CB 41.097 41.097 40.003 1.094 RESID 110 (D): H 8.427 8.427 8.579 -0.152 RESID 111 (R): N 119.228 119.228 119.763 -0.535 RESID 111 (R): HA 3.996 3.996 4.163 -0.167 RESID 111 (R): C 177.786 177.786 178.919 -1.133 RESID 111 (R): CA 58.942 58.942 59.003 -0.061 RESID 111 (R): CB 30.196 30.196 29.850 0.346 RESID 111 (R): H 7.850 7.850 8.568 -0.718 RESID 112 (I): N 118.000 118.000 119.555 -1.555 RESID 112 (I): HA 3.813 3.813 4.115 -0.302 RESID 112 (I): C 177.496 177.496 177.990 -0.494 RESID 112 (I): CA 64.812 64.812 62.193 2.619 RESID 112 (I): CB 37.727 37.727 36.967 0.760 RESID 112 (I): H 7.764 7.764 7.724 0.040 RESID 113 (F): N 118.367 118.367 122.164 -3.797 RESID 113 (F): HA 4.255 4.255 4.302 -0.047 RESID 113 (F): C 177.218 177.218 177.472 -0.254 RESID 113 (F): CA 61.433 61.433 62.416 -0.983 RESID 113 (F): CB 38.807 38.807 39.236 -0.429 RESID 113 (F): H 7.963 7.963 8.052 -0.089 RESID 114 (L): N 118.921 118.921 117.201 1.720 RESID 114 (L): HA 3.997 3.997 3.945 0.052 RESID 114 (L): C 178.297 178.297 178.436 -0.139 RESID 114 (L): CA 58.611 58.611 58.175 0.436 RESID 114 (L): CB 41.952 41.952 41.226 0.726 RESID 114 (L): H 7.939 7.939 8.246 -0.307 RESID 115 (W): N 117.464 117.464 119.455 -1.991 RESID 115 (W): HA 4.374 4.374 4.366 0.008 RESID 115 (W): C 178.572 178.572 178.250 0.322 RESID 115 (W): CA 60.922 60.922 59.774 1.148 RESID 115 (W): CB 28.507 28.507 29.762 -1.254 RESID 115 (W): H 7.969 7.969 7.607 0.362 RESID 116 (M): N 117.069 117.069 118.925 -1.856 RESID 116 (M): HA 4.065 4.065 4.224 -0.159 RESID 116 (M): C 177.425 177.425 178.190 -0.765 RESID 116 (M): CA 59.289 59.289 59.099 0.190 RESID 116 (M): CB 31.692 31.692 32.544 -0.852 RESID 116 (M): H 8.465 8.465 7.731 0.734 RESID 117 (F): N 118.755 118.755 118.242 0.513 RESID 117 (F): HA 4.099 4.099 4.086 0.013 RESID 117 (F): C 177.965 177.965 178.165 -0.200 RESID 117 (F): CA 61.708 61.708 62.261 -0.553 RESID 117 (F): CB 39.185 39.185 38.329 0.856 RESID 117 (F): H 8.418 8.418 7.878 0.540 RESID 118 (I): N 119.133 119.133 115.359 3.774 RESID 118 (I): HA 3.344 3.344 3.886 -0.542 RESID 118 (I): C 177.244 177.244 177.607 -0.363 RESID 118 (I): CA 65.825 65.825 64.309 1.516 RESID 118 (I): CB 37.548 37.548 37.749 -0.201 RESID 118 (I): H 8.266 8.266 7.718 0.548 RESID 119 (I): N 118.846 118.846 121.453 -2.607 RESID 119 (I): HA 3.572 3.572 3.951 -0.379 RESID 119 (I): C 177.523 177.523 177.626 -0.103 RESID 119 (I): CA 65.889 65.889 65.105 0.784 RESID 119 (I): CB 37.564 37.564 38.288 -0.724 RESID 119 (I): H 8.308 8.308 7.304 1.004 RESID 120 (V): N 119.228 119.228 117.773 1.455 RESID 120 (V): HA 3.508 3.508 3.807 -0.299 RESID 120 (V): C 177.651 177.651 177.354 0.297 RESID 120 (V): CA 67.601 67.601 65.552 2.049 RESID 120 (V): CB 31.406 31.406 30.375 1.031 RESID 120 (V): H 8.399 8.399 7.949 0.450 RESID 121 (C): N 117.151 117.151 119.463 -2.312 RESID 121 (C): HA 3.903 3.903 4.041 -0.138 RESID 121 (C): C 177.719 177.719 176.687 1.032 RESID 121 (C): CA 64.298 64.298 63.778 0.520 RESID 121 (C): CB 26.677 26.677 27.456 -0.779 RESID 121 (C): H 8.008 8.008 7.481 0.527 RESID 122 (L): N 121.402 121.402 119.819 1.583 RESID 122 (L): HA 3.983 3.983 4.071 -0.088 RESID 122 (L): C 178.282 178.282 178.905 -0.623 RESID 122 (L): CA 58.545 58.545 57.822 0.723 RESID 122 (L): CB 41.966 41.966 41.330 0.636 RESID 122 (L): H 8.417 8.417 7.679 0.738 RESID 123 (L): N 118.543 118.543 120.013 -1.470 RESID 123 (L): HA 3.920 3.920 4.011 -0.091 RESID 123 (L): C 179.028 179.028 178.775 0.253 RESID 123 (L): CA 58.117 58.117 58.509 -0.392 RESID 123 (L): CB 42.056 42.056 40.952 1.104 RESID 123 (L): H 8.590 8.590 7.692 0.898 RESID 124 (G): N 104.896 104.896 105.050 -0.154 RESID 124 (G): C 173.932 173.932 176.060 -2.128 RESID 124 (G): CA 47.227 47.227 47.406 -0.179 RESID 124 (G): H 8.601 8.601 8.215 0.386 RESID 125 (T): N 115.403 115.403 119.264 -3.861 RESID 125 (T): HA 3.686 3.686 3.850 -0.164 RESID 125 (T): C 176.407 176.407 176.492 -0.085 RESID 125 (T): CA 67.565 67.565 66.542 1.023 RESID 125 (T): CB 68.143 68.143 68.642 -0.499 RESID 125 (T): H 7.734 7.734 7.488 0.246 RESID 126 (V): N 119.056 119.056 121.823 -2.767 RESID 126 (V): HA 3.539 3.539 3.540 -0.001 RESID 126 (V): C 177.628 177.628 177.778 -0.150 RESID 126 (V): CA 66.601 66.601 67.062 -0.461 RESID 126 (V): CB 31.494 31.494 31.673 -0.179 RESID 126 (V): H 8.015 8.015 8.134 -0.119 RESID 127 (G): N 104.644 104.644 107.219 -2.575 RESID 127 (G): C 173.933 173.933 175.292 -1.359 RESID 127 (G): CA 47.281 47.281 47.024 0.257 RESID 127 (G): H 8.248 8.248 8.002 0.246 RESID 128 (L): N 117.354 117.354 121.110 -3.756 RESID 128 (L): HA 4.012 4.012 4.290 -0.278 RESID 128 (L): C 177.443 177.443 178.045 -0.602 RESID 128 (L): CA 56.626 56.626 57.133 -0.507 RESID 128 (L): CB 42.260 42.260 42.275 -0.015 RESID 128 (L): H 7.568 7.568 7.363 0.205 RESID 129 (F): N 113.971 113.971 117.002 -3.031 RESID 129 (F): HA 4.458 4.458 4.317 0.141 RESID 129 (F): C 176.216 176.216 176.838 -0.622 RESID 129 (F): CA 58.385 58.385 59.630 -1.245 RESID 129 (F): CB 39.719 39.719 39.709 0.010 RESID 129 (F): H 7.639 7.639 8.140 -0.501 RESID 130 (L): N 117.752 117.752 119.963 -2.211 RESID 130 (L): HA 4.433 4.433 4.190 0.243 RESID 130 (L): CA 54.156 54.156 54.502 -0.346 RESID 130 (L): H 8.099 8.099 7.939 0.160 RESID 131 (P): HA 4.450 4.450 4.874 -0.424 RESID 131 (P): CA 63.899 63.899 61.621 2.278 RESID 132 (P): HA 4.262 4.262 4.405 -0.143 RESID 132 (P): C 177.616 177.616 178.861 -1.245 RESID 132 (P): CA 64.980 64.980 64.978 0.002 RESID 132 (P): CB 31.625 31.625 32.237 -0.612 RESID 133 (W): N 115.508 115.508 120.152 -4.644 RESID 133 (W): HA 4.592 4.592 4.460 0.132 RESID 133 (W): C 176.842 176.842 176.977 -0.135 RESID 133 (W): CA 57.283 57.283 59.511 -2.228 RESID 133 (W): CB 28.596 28.596 29.371 -0.775 RESID 133 (W): H 7.311 7.311 8.306 -0.995 RESID 134 (L): N 119.570 119.570 116.607 2.963 RESID 134 (L): HA 4.177 4.177 4.433 -0.256 RESID 134 (L): C 175.768 175.768 176.171 -0.403 RESID 134 (L): CA 55.621 55.621 54.174 1.447 RESID 134 (L): CB 42.648 42.648 41.120 1.528 RESID 134 (L): H 7.453 7.453 7.726 -0.273 RESID 135 (A): N 119.004 119.004 121.555 -2.551 RESID 135 (A): HA 4.223 4.223 4.438 -0.215 RESID 135 (A): C 177.170 177.170 177.283 -0.113 RESID 135 (A): CA 52.456 52.456 53.328 -0.872 RESID 135 (A): CB 19.736 19.736 19.794 -0.058 RESID 135 (A): H 7.541 7.541 8.094 -0.553 RESID 136 (G): N 105.879 105.879 107.708 -1.829 RESID 136 (G): C 173.042 173.042 174.998 -1.956 RESID 136 (G): CA 45.693 45.693 45.274 0.419 RESID 136 (G): H 7.846 7.846 8.139 -0.293 N HA C CA CB H RESID 6 (L): -0.968 -0.211 ----- 2.258 -0.502 0.254 RESID 7 (P): ----- -0.243 0.589 2.747 -0.992 ----- RESID 8 (L): 1.112 0.029 -0.531 0.526 0.519 -0.364 RESID 9 (F): -0.499 0.083 0.044 -0.582 0.193 0.093 RESID 10 (Y): -1.049 -0.305 0.105 0.383 0.309 -0.465 RESID 11 (T): -0.470 0.011 -0.043 0.578 -0.502 0.155 RESID 12 (I): -0.584 -0.180 -1.254 1.352 1.453 0.260 RESID 13 (N): -4.528 -0.063 -1.869 0.050 0.234 0.164 RESID 14 (L): -4.703 0.083 -0.482 0.067 -0.435 -0.069 RESID 15 (I): -2.042 -0.013 ----- 3.112 -0.524 0.374 RESID 17 (P): ----- -0.264 -1.270 1.266 -0.019 ----- RESID 18 (C): -3.269 -0.157 0.519 0.894 0.234 -0.057 RESID 19 (L): 2.730 -0.107 -0.148 1.001 0.485 1.240 RESID 20 (L): -0.841 0.123 -0.916 0.477 0.200 0.920 RESID 21 (I): 3.280 -0.142 -0.338 0.679 0.697 -0.028 RESID 22 (S): -1.675 -0.099 0.381 1.926 -0.194 0.690 RESID 23 (C): -1.576 -0.131 1.399 2.883 0.166 -0.413 RESID 24 (L): -2.975 0.163 -0.357 -0.324 -0.089 0.555 RESID 25 (T): 1.465 -0.217 -0.445 1.530 ----- 0.454 RESID 26 (V): -2.746 0.136 0.348 1.172 0.519 0.514 RESID 27 (L): -3.479 -0.124 -0.394 0.734 1.103 -0.130 RESID 28 (V): -4.462 -0.253 -0.856 0.821 0.740 0.304 RESID 29 (F): -1.329 -0.025 -0.688 0.319 1.269 -0.148 RESID 30 (Y): -3.184 0.155 -0.174 -0.612 0.005 0.248 RESID 31 (L): 0.276 -0.105 ----- 3.367 -1.170 -0.171 RESID 34 (E): ----- ----- -0.602 0.077 ----- ----- RESID 35 (C): -3.136 0.017 -0.512 0.062 0.232 -0.731 RESID 36 (G): 1.333 ----- 0.828 0.790 ----- 0.289 RESID 37 (E): -0.828 0.087 0.275 -0.624 -0.153 0.432 RESID 38 (K): 4.129 0.105 -0.898 -1.226 -0.411 0.139 RESID 39 (I): -3.397 -0.163 -0.717 0.946 ----- 0.362 RESID 40 (T): 0.367 -0.127 -0.639 0.456 ----- 0.931 RESID 41 (L): 1.218 -0.265 0.756 0.884 0.171 0.356 RESID 42 (C): -0.149 -0.283 -0.426 1.655 0.509 0.499 RESID 43 (I): -3.060 -0.155 -0.168 0.067 -0.015 0.726 RESID 44 (S): -0.047 -0.160 0.306 1.490 ----- 0.339 RESID 45 (V): 1.997 -0.202 -1.155 0.648 0.310 0.489 RESID 46 (L): -1.254 -0.104 1.738 0.704 0.533 0.625 RESID 47 (L): 0.456 0.092 -0.776 0.026 1.282 0.725 RESID 48 (S): 1.590 -0.155 -1.531 1.984 -0.170 0.357 RESID 49 (L): -3.456 -0.091 -0.610 -0.236 -0.233 -0.301 RESID 50 (T): 0.805 -0.327 -0.900 1.884 ----- -0.556 RESID 51 (V): -2.554 -0.233 -0.077 1.034 -0.442 0.688 RESID 52 (F): -1.873 -0.157 -0.038 1.381 -0.006 -0.268 RESID 53 (L): -4.637 0.411 1.707 0.187 0.342 0.156 RESID 54 (L): 0.484 0.022 0.000 0.144 0.014 0.835 RESID 55 (L): -0.676 -0.077 0.135 0.100 -0.026 0.768 RESID 56 (I): 0.823 -0.342 -0.691 1.296 0.897 0.818 RESID 57 (T): -2.269 -0.271 -0.533 0.323 0.586 -0.259 RESID 58 (E): -4.027 0.029 -1.294 -0.404 -0.285 -0.697 RESID 59 (I): 0.541 -0.026 -0.643 0.339 -0.468 0.188 RESID 60 (I): 0.916 0.423 ----- -1.918 2.092 0.052 RESID 61 (P): ----- -0.024 1.087 0.013 -0.809 ----- RESID 62 (S): 1.966 -0.280 1.491 0.904 -1.495 0.299 RESID 63 (T): -3.917 -0.209 1.085 0.402 1.101 -0.526 RESID 64 (S): -0.213 -0.475 0.145 1.917 -1.532 0.385 RESID 65 (S): -0.139 0.042 -0.731 -0.467 0.146 -0.449 RESID 66 (V): 0.363 -0.227 0.288 0.454 0.759 0.214 RESID 67 (S): 3.073 0.398 ----- -1.100 0.576 -0.182 RESID 68 (P): ----- -0.103 0.908 0.615 -0.176 ----- RESID 69 (S): -2.312 -0.303 0.747 1.462 -2.355 0.203 RESID 70 (I): -5.516 -0.135 1.035 2.708 -0.810 -0.774 RESID 71 (G): -0.049 ----- -0.352 0.261 ----- -0.298 RESID 72 (E): 0.310 -0.345 0.091 2.264 -0.377 0.173 RESID 73 (Y): -5.077 -0.129 2.837 0.635 -0.061 0.154 RESID 74 (L): 2.823 0.270 -0.727 0.902 0.065 -0.285 RESID 75 (L): 0.671 -0.073 -0.470 0.659 0.898 0.830 RESID 76 (F): -2.962 -0.054 -0.782 -0.161 0.418 0.156 RESID 77 (T): 1.002 -0.192 -0.557 1.653 ----- -0.418 RESID 78 (M): -0.744 0.041 1.566 0.628 -0.411 0.906 RESID 79 (I): 3.680 -0.145 -1.641 0.871 -0.041 0.480 RESID 80 (F): -1.410 -0.049 1.428 -0.378 -0.689 0.371 RESID 81 (V): 3.985 -0.360 -0.191 2.034 0.686 0.262 RESID 82 (T): -2.076 -0.403 0.284 0.944 -0.804 0.450 RESID 83 (L): 0.759 -0.405 -0.405 0.327 0.526 1.004 RESID 84 (S): -0.623 -0.158 0.210 1.926 -0.113 -0.244 RESID 85 (I): 0.895 -0.635 -0.004 0.869 -0.729 0.613 RESID 86 (V): 0.029 -0.143 -0.768 1.096 -0.063 0.608 RESID 87 (I): -1.888 -0.566 -1.124 2.105 0.992 0.375 RESID 88 (T): -1.486 -0.564 -1.483 1.095 -0.662 0.448 RESID 89 (V): -3.188 -0.156 0.113 1.253 0.076 -0.015 RESID 90 (F): -2.964 0.190 -0.063 -0.686 0.404 0.435 RESID 91 (V): -3.115 0.065 -0.498 -0.268 -0.189 0.415 RESID 92 (L): -1.181 -0.066 -0.719 -0.310 -0.455 0.242 RESID 93 (N): -0.966 0.117 -0.451 -1.386 0.056 -0.106 RESID 94 (V): 3.382 -0.331 1.405 2.079 -1.260 0.156 RESID 95 (H): 5.888 0.371 0.043 -0.985 0.897 0.068 RESID 96 (H): 7.805 0.431 ----- -0.259 0.474 -0.134 RESID 97 (R): -4.463 -0.231 -0.002 0.058 -0.448 -0.279 RESID 98 (S): -0.364 -0.021 ----- -0.316 -0.881 -0.013 RESID 99 (P): ----- -0.062 -0.017 -0.710 -0.674 ----- RESID 100 (E): 5.009 -0.098 1.192 -0.000 -0.004 0.199 RESID 101 (T): -2.254 -0.074 0.396 -0.954 0.695 0.135 RESID 102 (H): -4.842 -0.013 0.474 0.186 -0.393 -0.130 RESID 103 (T): -2.134 -0.224 -0.781 0.722 -0.951 -0.222 RESID 104 (G): -1.054 ----- -0.388 0.403 ----- -0.404 RESID 105 (G): -3.902 ----- 0.189 0.268 ----- 0.167 RESID 106 (G): -1.973 ----- 1.877 0.668 ----- 0.561 RESID 107 (G): -0.411 ----- -0.084 0.950 ----- 0.105 RESID 108 (G): -0.702 ----- 0.055 0.261 ----- -0.063 RESID 109 (I): 1.024 0.064 -0.907 -0.538 -0.024 0.079 RESID 110 (D): 0.253 -0.403 -0.541 -1.034 1.094 -0.152 RESID 111 (R): -0.535 -0.167 -1.133 -0.061 0.346 -0.718 RESID 112 (I): -1.555 -0.302 -0.494 2.619 0.760 0.040 RESID 113 (F): -3.797 -0.047 -0.254 -0.983 -0.429 -0.089 RESID 114 (L): 1.720 0.052 -0.139 0.436 0.726 -0.307 RESID 115 (W): -1.991 0.008 0.322 1.148 -1.254 0.362 RESID 116 (M): -1.856 -0.159 -0.765 0.190 -0.852 0.734 RESID 117 (F): 0.513 0.013 -0.200 -0.553 0.856 0.540 RESID 118 (I): 3.774 -0.542 -0.363 1.516 -0.201 0.548 RESID 119 (I): -2.607 -0.379 -0.103 0.784 -0.724 1.004 RESID 120 (V): 1.455 -0.299 0.297 2.049 1.031 0.450 RESID 121 (C): -2.312 -0.138 1.032 0.520 -0.779 0.527 RESID 122 (L): 1.583 -0.088 -0.623 0.723 0.636 0.738 RESID 123 (L): -1.470 -0.091 0.253 -0.392 1.104 0.898 RESID 124 (G): -0.154 ----- -2.128 -0.179 ----- 0.386 RESID 125 (T): -3.861 -0.164 -0.085 1.023 -0.499 0.246 RESID 126 (V): -2.767 -0.001 -0.150 -0.461 -0.179 -0.119 RESID 127 (G): -2.575 ----- -1.359 0.257 ----- 0.246 RESID 128 (L): -3.756 -0.278 -0.602 -0.507 -0.015 0.205 RESID 129 (F): -3.031 0.141 -0.622 -1.245 0.010 -0.501 RESID 130 (L): -2.211 0.243 ----- -0.346 ----- 0.160 RESID 131 (P): ----- -0.424 ----- 2.278 ----- ----- RESID 132 (P): ----- -0.143 -1.245 0.002 -0.612 ----- RESID 133 (W): -4.644 0.132 -0.135 -2.228 -0.775 -0.995 RESID 134 (L): 2.963 -0.256 -0.403 1.447 1.528 -0.273 RESID 135 (A): -2.551 -0.215 -0.113 -0.872 -0.058 -0.553 RESID 136 (G): -1.829 ----- -1.956 0.419 ----- -0.293 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 121 Average Difference: 0.822 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 130 Average Difference: 0.089 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 120 Average Difference: 0.142 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 129 Average Difference: -0.551 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.720 ppm Count: 110 Average Difference: -0.025 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 121 Average Difference: -0.166 +/- 0.440 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.586 1.041 RESID 5 (E): HA 4.208 4.208 4.394 -0.186 RESID 5 (E): C 176.581 176.581 175.048 1.533 RESID 5 (E): CA 57.045 57.045 56.502 0.543 RESID 5 (E): CB 30.038 30.038 29.403 0.635 RESID 5 (E): H 8.003 8.003 8.405 -0.402 RESID 6 (L): N 121.267 121.267 121.957 -0.690 RESID 6 (L): HA 4.425 4.425 4.394 0.031 RESID 6 (L): CA 55.635 55.635 53.245 2.390 RESID 6 (L): CB 41.296 41.296 41.632 -0.336 RESID 6 (L): H 8.104 8.104 7.823 0.281 RESID 7 (P): HA 4.399 4.399 4.550 -0.151 RESID 7 (P): C 178.408 178.408 177.931 0.477 RESID 7 (P): CA 64.712 64.712 62.121 2.591 RESID 7 (P): CB 31.917 31.917 32.753 -0.836 RESID 8 (L): N 121.835 121.835 120.311 1.524 RESID 8 (L): HA 4.089 4.089 4.221 -0.132 RESID 8 (L): C 177.902 177.902 178.323 -0.421 RESID 8 (L): CA 58.105 58.105 57.310 0.794 RESID 8 (L): CB 41.607 41.607 40.998 0.609 RESID 8 (L): H 8.162 8.162 8.503 -0.341 RESID 9 (F): N 118.342 118.342 119.287 -0.945 RESID 9 (F): HA 4.189 4.189 4.157 0.033 RESID 9 (F): C 177.596 177.596 177.087 0.509 RESID 9 (F): CA 61.114 61.114 61.189 -0.075 RESID 9 (F): CB 38.727 38.727 38.233 0.494 RESID 9 (F): H 8.318 8.318 8.285 0.033 RESID 10 (Y): N 117.584 117.584 117.703 -0.119 RESID 10 (Y): HA 4.154 4.154 3.888 0.266 RESID 10 (Y): C 177.630 177.630 177.857 -0.227 RESID 10 (Y): CA 61.036 61.036 60.477 0.559 RESID 10 (Y): CB 38.660 38.660 38.171 0.489 RESID 10 (Y): H 8.105 8.105 7.856 0.249 RESID 11 (T): N 115.563 115.563 116.894 -1.331 RESID 11 (T): HA 3.871 3.871 4.011 -0.140 RESID 11 (T): C 175.955 175.955 176.782 -0.827 RESID 11 (T): CA 67.290 67.290 66.716 0.574 RESID 11 (T): CB 68.201 68.201 68.691 -0.490 RESID 11 (T): H 7.915 7.915 7.566 0.349 RESID 12 (I): N 119.727 119.727 120.368 -0.641 RESID 12 (I): HA 3.699 3.699 3.909 -0.210 RESID 12 (I): C 175.773 175.773 177.588 -1.815 RESID 12 (I): CA 64.699 64.699 63.160 1.539 RESID 12 (I): CB 38.096 38.096 36.793 1.303 RESID 12 (I): H 8.186 8.186 8.052 0.134 RESID 13 (N): N 114.190 114.190 118.522 -4.332 RESID 13 (N): HA 4.422 4.422 4.551 -0.129 RESID 13 (N): C 174.786 174.786 176.734 -1.948 RESID 13 (N): CA 55.555 55.555 55.264 0.291 RESID 13 (N): CB 39.358 39.358 38.706 0.652 RESID 13 (N): H 7.601 7.601 7.369 0.232 RESID 14 (L): N 115.031 115.031 119.060 -4.029 RESID 14 (L): HA 4.196 4.196 4.060 0.136 RESID 14 (L): C 177.540 177.540 177.982 -0.442 RESID 14 (L): CA 56.407 56.407 56.669 -0.261 RESID 14 (L): CB 41.842 41.842 42.553 -0.711 RESID 14 (L): H 7.390 7.390 7.652 -0.262 RESID 15 (I): N 118.223 118.223 120.624 -2.401 RESID 15 (I): HA 3.613 3.613 3.764 -0.151 RESID 15 (I): CA 65.720 65.720 62.670 3.050 RESID 15 (I): CB 37.612 37.612 38.335 -0.723 RESID 15 (I): H 8.123 8.123 7.626 0.497 RESID 17 (P): HA 4.069 4.069 4.318 -0.249 RESID 17 (P): C 177.721 177.721 178.500 -0.779 RESID 17 (P): CA 66.761 66.761 65.555 1.206 RESID 17 (P): CB 30.742 30.742 30.789 -0.047 RESID 18 (C): N 113.538 113.538 117.356 -3.818 RESID 18 (C): HA 4.008 4.008 4.062 -0.054 RESID 18 (C): C 177.683 177.683 177.045 0.638 RESID 18 (C): CA 64.500 64.500 63.202 1.298 RESID 18 (C): CB 26.873 26.873 27.387 -0.514 RESID 18 (C): H 7.410 7.410 7.405 0.005 RESID 19 (L): N 122.545 122.545 119.672 2.873 RESID 19 (L): HA 3.999 3.999 4.077 -0.078 RESID 19 (L): C 178.608 178.608 178.647 -0.039 RESID 19 (L): CA 58.421 58.421 57.425 0.996 RESID 19 (L): CB 41.844 41.844 41.448 0.396 RESID 19 (L): H 8.635 8.635 7.440 1.195 RESID 20 (L): N 119.404 119.404 120.347 -0.943 RESID 20 (L): HA 4.006 4.006 3.908 0.098 RESID 20 (L): C 178.540 178.540 179.414 -0.874 RESID 20 (L): CA 58.799 58.799 58.443 0.356 RESID 20 (L): CB 41.999 41.999 41.944 0.055 RESID 20 (L): H 8.392 8.392 7.503 0.889 RESID 21 (I): N 117.335 117.335 113.920 3.415 RESID 21 (I): HA 3.651 3.651 3.853 -0.202 RESID 21 (I): C 177.249 177.249 177.345 -0.096 RESID 21 (I): CA 65.261 65.261 64.346 0.915 RESID 21 (I): CB 37.960 37.960 37.328 0.631 RESID 21 (I): H 8.403 8.403 8.350 0.053 RESID 22 (S): N 116.385 116.385 116.977 -0.592 RESID 22 (S): HA 4.056 4.056 4.190 -0.134 RESID 22 (S): C 176.813 176.813 176.544 0.269 RESID 22 (S): CA 63.866 63.866 61.498 2.368 RESID 22 (S): CB 62.898 62.898 63.098 -0.200 RESID 22 (S): H 8.271 8.271 7.619 0.652 RESID 23 (C): N 119.001 119.001 120.619 -1.618 RESID 23 (C): HA 3.990 3.990 4.193 -0.203 RESID 23 (C): C 177.594 177.594 176.454 1.140 RESID 23 (C): CA 64.429 64.429 63.622 0.807 RESID 23 (C): CB 26.940 26.940 26.898 0.042 RESID 23 (C): H 8.161 8.161 8.683 -0.522 RESID 24 (L): N 117.814 117.814 121.946 -4.132 RESID 24 (L): HA 3.977 3.977 3.854 0.123 RESID 24 (L): C 177.944 177.944 178.324 -0.380 RESID 24 (L): CA 58.287 58.287 58.788 -0.501 RESID 24 (L): CB 41.903 41.903 41.995 -0.092 RESID 24 (L): H 8.106 8.106 7.596 0.510 RESID 25 (T): N 115.670 115.670 114.618 1.052 RESID 25 (T): HA 3.687 3.687 4.057 -0.370 RESID 25 (T): C 175.845 175.845 177.034 -1.189 RESID 25 (T): CA 68.306 68.306 66.495 1.811 RESID 25 (T): H 7.924 7.924 7.609 0.315 RESID 26 (V): N 118.809 118.809 121.589 -2.780 RESID 26 (V): HA 3.515 3.515 3.843 -0.328 RESID 26 (V): C 177.530 177.530 177.920 -0.390 RESID 26 (V): CA 67.281 67.281 66.449 0.832 RESID 26 (V): CB 31.724 31.724 31.280 0.444 RESID 26 (V): H 7.764 7.764 7.375 0.389 RESID 27 (L): N 117.958 117.958 120.600 -2.642 RESID 27 (L): HA 4.036 4.036 4.039 -0.003 RESID 27 (L): C 178.163 178.163 179.412 -1.249 RESID 27 (L): CA 58.509 58.509 58.173 0.336 RESID 27 (L): CB 41.919 41.919 40.929 0.990 RESID 27 (L): H 7.912 7.912 8.342 -0.430 RESID 28 (V): N 114.472 114.472 117.862 -3.390 RESID 28 (V): HA 3.535 3.535 3.581 -0.046 RESID 28 (V): C 176.871 176.871 177.884 -1.013 RESID 28 (V): CA 65.977 65.977 66.359 -0.382 RESID 28 (V): CB 31.934 31.934 31.131 0.803 RESID 28 (V): H 7.892 7.892 7.551 0.341 RESID 29 (F): N 115.206 115.206 115.173 0.033 RESID 29 (F): HA 4.203 4.203 4.239 -0.036 RESID 29 (F): C 176.614 176.614 177.434 -0.820 RESID 29 (F): CA 60.964 60.964 60.133 0.831 RESID 29 (F): CB 39.752 39.752 38.896 0.856 RESID 29 (F): H 7.748 7.748 7.546 0.202 RESID 30 (Y): N 115.975 115.975 119.855 -3.880 RESID 30 (Y): HA 4.322 4.322 4.421 -0.099 RESID 30 (Y): C 175.553 175.553 176.224 -0.671 RESID 30 (Y): CA 59.598 59.598 60.093 -0.495 RESID 30 (Y): CB 39.763 39.763 39.791 -0.028 RESID 30 (Y): H 7.985 7.985 7.381 0.604 RESID 31 (L): N 120.780 120.780 119.203 1.577 RESID 31 (L): HA 4.427 4.427 4.608 -0.181 RESID 31 (L): CA 54.665 54.665 53.179 1.486 RESID 31 (L): CB 42.388 42.388 42.770 -0.382 RESID 31 (L): H 7.643 7.643 7.574 0.069 RESID 34 (E): C 176.271 176.271 175.755 0.516 RESID 34 (E): CA 57.590 57.590 55.737 1.853 RESID 35 (C): N 116.430 116.430 118.789 -2.359 RESID 35 (C): HA 4.367 4.367 4.680 -0.313 RESID 35 (C): C 175.198 175.198 176.668 -1.470 RESID 35 (C): CA 60.293 60.293 59.010 1.283 RESID 35 (C): CB 28.130 28.130 28.739 -0.609 RESID 35 (C): H 7.970 7.970 8.591 -0.621 RESID 36 (G): N 108.315 108.315 110.036 -1.721 RESID 36 (G): C 174.610 174.610 175.853 -1.243 RESID 36 (G): CA 46.004 46.004 46.086 -0.082 RESID 36 (G): H 8.120 8.120 8.178 -0.058 RESID 37 (E): N 121.347 121.347 120.854 0.493 RESID 37 (E): HA 4.047 4.047 3.995 0.052 RESID 37 (E): C 177.338 177.338 178.276 -0.938 RESID 37 (E): CA 58.507 58.507 59.096 -0.589 RESID 37 (E): CB 29.570 29.570 29.588 -0.018 RESID 37 (E): H 8.423 8.423 8.429 -0.006 RESID 38 (K): N 123.788 123.788 119.658 4.130 RESID 38 (K): HA 4.196 4.196 3.946 0.250 RESID 38 (K): C 177.976 177.976 178.756 -0.780 RESID 38 (K): CA 58.273 58.273 58.829 -0.556 RESID 38 (K): CB 31.649 31.649 31.581 0.069 RESID 38 (K): H 8.211 8.211 7.853 0.358 RESID 39 (I): N 115.675 115.675 118.339 -2.664 RESID 39 (I): HA 3.608 3.608 3.728 -0.119 RESID 39 (I): C 177.204 177.204 178.252 -1.048 RESID 39 (I): CA 65.501 65.501 64.181 1.320 RESID 39 (I): H 7.933 7.933 7.555 0.378 RESID 40 (T): N 117.411 117.411 115.894 1.517 RESID 40 (T): HA 3.844 3.844 3.946 -0.102 RESID 40 (T): C 175.983 175.983 177.118 -1.135 RESID 40 (T): CA 67.360 67.360 65.989 1.371 RESID 40 (T): H 8.362 8.362 7.555 0.807 RESID 41 (L): N 123.059 123.059 122.555 0.504 RESID 41 (L): HA 4.016 4.016 3.903 0.113 RESID 41 (L): C 178.914 178.914 178.595 0.319 RESID 41 (L): CA 58.366 58.366 58.583 -0.217 RESID 41 (L): CB 42.050 42.050 41.371 0.679 RESID 41 (L): H 8.282 8.282 8.031 0.251 RESID 42 (C): N 118.762 118.762 118.194 0.568 RESID 42 (C): HA 3.936 3.936 4.019 -0.083 RESID 42 (C): C 176.607 176.607 177.146 -0.539 RESID 42 (C): CA 64.317 64.317 63.310 1.007 RESID 42 (C): CB 26.919 26.919 27.061 -0.141 RESID 42 (C): H 8.195 8.195 8.189 0.006 RESID 43 (I): N 117.589 117.589 119.596 -2.007 RESID 43 (I): HA 3.607 3.607 3.702 -0.095 RESID 43 (I): C 177.323 177.323 177.486 -0.163 RESID 43 (I): CA 65.249 65.249 65.043 0.206 RESID 43 (I): CB 38.038 38.038 37.774 0.264 RESID 43 (I): H 8.428 8.428 7.672 0.756 RESID 44 (S): N 115.950 115.950 116.339 -0.389 RESID 44 (S): HA 4.012 4.012 4.206 -0.194 RESID 44 (S): C 176.965 176.965 176.461 0.504 RESID 44 (S): CA 63.575 63.575 62.530 1.045 RESID 44 (S): H 7.984 7.984 7.641 0.343 RESID 45 (V): N 123.544 123.544 120.890 2.654 RESID 45 (V): HA 3.548 3.548 3.724 -0.176 RESID 45 (V): C 177.139 177.139 177.671 -0.532 RESID 45 (V): CA 67.233 67.233 66.457 0.776 RESID 45 (V): CB 31.642 31.642 31.495 0.147 RESID 45 (V): H 8.280 8.280 7.496 0.784 RESID 46 (L): N 119.883 119.883 121.093 -1.210 RESID 46 (L): HA 3.943 3.943 4.017 -0.074 RESID 46 (L): C 180.125 180.125 178.907 1.218 RESID 46 (L): CA 58.600 58.600 57.922 0.678 RESID 46 (L): CB 42.012 42.012 41.988 0.024 RESID 46 (L): H 8.117 8.117 7.409 0.708 RESID 47 (L): N 120.193 120.193 119.165 1.028 RESID 47 (L): HA 4.004 4.004 3.939 0.065 RESID 47 (L): C 178.370 178.370 179.372 -1.002 RESID 47 (L): CA 58.426 58.426 58.155 0.271 RESID 47 (L): CB 42.055 42.055 40.813 1.242 RESID 47 (L): H 8.933 8.933 8.380 0.553 RESID 48 (S): N 115.861 115.861 114.509 1.352 RESID 48 (S): HA 4.013 4.013 4.208 -0.195 RESID 48 (S): C 175.642 175.642 176.713 -1.071 RESID 48 (S): CA 63.571 63.571 62.225 1.346 RESID 48 (S): CB 62.879 62.879 63.011 -0.132 RESID 48 (S): H 7.996 7.996 7.602 0.394 RESID 49 (L): N 120.673 120.673 121.861 -1.188 RESID 49 (L): HA 4.035 4.035 3.979 0.056 RESID 49 (L): C 178.229 178.229 178.639 -0.410 RESID 49 (L): CA 58.283 58.283 58.217 0.066 RESID 49 (L): CB 41.946 41.946 42.046 -0.100 RESID 49 (L): H 8.352 8.352 7.394 0.958 RESID 50 (T): N 115.582 115.582 114.466 1.116 RESID 50 (T): HA 3.672 3.672 4.011 -0.339 RESID 50 (T): C 175.877 175.877 176.554 -0.677 RESID 50 (T): CA 68.628 68.628 66.461 2.167 RESID 50 (T): H 7.937 7.937 7.743 0.194 RESID 51 (V): N 119.774 119.774 122.660 -2.886 RESID 51 (V): HA 3.498 3.498 3.780 -0.282 RESID 51 (V): C 177.162 177.162 177.150 0.012 RESID 51 (V): CA 67.585 67.585 66.528 1.056 RESID 51 (V): CB 31.521 31.521 31.676 -0.155 RESID 51 (V): H 8.115 8.115 7.680 0.435 RESID 52 (F): N 118.808 118.808 120.133 -1.325 RESID 52 (F): HA 4.122 4.122 4.247 -0.125 RESID 52 (F): C 176.697 176.697 177.378 -0.681 RESID 52 (F): CA 61.771 61.771 61.442 0.329 RESID 52 (F): CB 39.262 39.262 39.239 0.023 RESID 52 (F): H 8.256 8.256 8.644 -0.388 RESID 53 (L): N 117.267 117.267 121.234 -3.967 RESID 53 (L): HA 3.893 3.893 4.173 -0.280 RESID 53 (L): C 179.319 179.319 178.066 1.253 RESID 53 (L): CA 57.985 57.985 58.313 -0.328 RESID 53 (L): CB 41.827 41.827 41.511 0.316 RESID 53 (L): H 8.443 8.443 8.116 0.327 RESID 54 (L): N 119.762 119.762 119.342 0.420 RESID 54 (L): HA 4.054 4.054 3.929 0.125 RESID 54 (L): C 178.827 178.827 178.981 -0.154 RESID 54 (L): CA 58.105 58.105 58.326 -0.221 RESID 54 (L): CB 41.947 41.947 41.775 0.172 RESID 54 (L): H 8.205 8.205 7.445 0.760 RESID 55 (L): N 118.585 118.585 118.794 -0.209 RESID 55 (L): HA 4.077 4.077 3.777 0.300 RESID 55 (L): C 178.909 178.909 178.817 0.092 RESID 55 (L): CA 58.108 58.108 58.053 0.055 RESID 55 (L): CB 41.979 41.979 41.738 0.241 RESID 55 (L): H 8.179 8.179 7.373 0.806 RESID 56 (I): N 116.079 116.079 114.246 1.833 RESID 56 (I): HA 3.729 3.729 3.994 -0.265 RESID 56 (I): C 176.988 176.988 177.478 -0.490 RESID 56 (I): CA 64.257 64.257 63.712 0.545 RESID 56 (I): CB 37.417 37.417 37.015 0.402 RESID 56 (I): H 8.040 8.040 7.778 0.262 RESID 57 (T): N 110.105 110.105 109.643 0.462 RESID 57 (T): HA 4.015 4.015 4.259 -0.244 RESID 57 (T): C 175.435 175.435 175.867 -0.432 RESID 57 (T): CA 65.067 65.067 64.089 0.978 RESID 57 (T): CB 69.179 69.179 69.377 -0.198 RESID 57 (T): H 7.655 7.655 7.802 -0.147 RESID 58 (E): N 117.313 117.313 121.857 -4.544 RESID 58 (E): HA 4.333 4.333 4.202 0.131 RESID 58 (E): C 176.940 176.940 178.298 -1.358 RESID 58 (E): CA 57.068 57.068 58.174 -1.106 RESID 58 (E): CB 29.396 29.396 28.975 0.421 RESID 58 (E): H 7.521 7.521 7.922 -0.401 RESID 59 (I): N 114.870 114.870 112.940 1.930 RESID 59 (I): HA 4.089 4.089 4.057 0.032 RESID 59 (I): C 175.456 175.456 175.875 -0.419 RESID 59 (I): CA 62.434 62.434 61.777 0.657 RESID 59 (I): CB 38.657 38.657 38.218 0.439 RESID 59 (I): H 7.579 7.579 7.336 0.243 RESID 60 (I): N 119.354 119.354 116.433 2.921 RESID 60 (I): HA 4.304 4.304 3.866 0.438 RESID 60 (I): CA 59.617 59.617 61.451 -1.834 RESID 60 (I): CB 38.862 38.862 36.617 2.245 RESID 60 (I): H 7.629 7.629 7.300 0.329 RESID 61 (P): HA 4.400 4.400 4.439 -0.039 RESID 61 (P): C 177.144 177.144 176.204 0.940 RESID 61 (P): CA 63.808 63.808 64.258 -0.450 RESID 61 (P): CB 31.882 31.882 32.532 -0.650 RESID 62 (S): N 114.474 114.474 110.789 3.685 RESID 62 (S): HA 4.434 4.434 4.560 -0.126 RESID 62 (S): C 175.161 175.161 173.938 1.223 RESID 62 (S): CA 59.047 59.047 58.697 0.350 RESID 62 (S): CB 63.704 63.704 63.977 -0.273 RESID 62 (S): H 8.186 8.186 7.915 0.271 RESID 63 (T): N 113.573 113.573 120.078 -6.505 RESID 63 (T): HA 4.319 4.319 4.531 -0.212 RESID 63 (T): C 174.834 174.834 174.455 0.379 RESID 63 (T): CA 62.377 62.377 61.289 1.088 RESID 63 (T): CB 69.422 69.422 68.448 0.973 RESID 63 (T): H 7.963 7.963 8.476 -0.513 RESID 64 (S): N 116.598 116.598 115.725 0.873 RESID 64 (S): HA 4.428 4.428 4.838 -0.410 RESID 64 (S): C 174.618 174.618 174.116 0.502 RESID 64 (S): CA 59.045 59.045 56.953 2.092 RESID 64 (S): CB 63.700 63.700 65.409 -1.709 RESID 64 (S): H 8.052 8.052 7.405 0.647 RESID 65 (S): N 116.673 116.673 116.562 0.111 RESID 65 (S): HA 4.432 4.432 4.685 -0.253 RESID 65 (S): C 174.335 174.335 175.123 -0.788 RESID 65 (S): CA 58.927 58.927 58.463 0.464 RESID 65 (S): CB 63.621 63.621 63.611 0.010 RESID 65 (S): H 8.114 8.114 8.535 -0.421 RESID 66 (V): N 119.054 119.054 117.726 1.328 RESID 66 (V): HA 4.170 4.170 4.423 -0.253 RESID 66 (V): C 175.278 175.278 174.833 0.445 RESID 66 (V): CA 62.062 62.062 61.266 0.796 RESID 66 (V): CB 32.629 32.629 32.906 -0.276 RESID 66 (V): H 7.740 7.740 7.413 0.327 RESID 67 (S): N 118.882 118.882 115.414 3.468 RESID 67 (S): HA 4.704 4.704 4.351 0.353 RESID 67 (S): CA 56.715 56.715 58.341 -1.626 RESID 67 (S): CB 63.624 63.624 63.385 0.240 RESID 67 (S): H 8.060 8.060 8.348 -0.288 RESID 68 (P): HA 4.400 4.400 4.536 -0.136 RESID 68 (P): C 176.925 176.925 175.956 0.969 RESID 68 (P): CA 63.748 63.748 63.216 0.532 RESID 68 (P): CB 32.005 32.005 32.145 -0.140 RESID 69 (S): N 114.930 114.930 116.541 -1.611 RESID 69 (S): HA 4.422 4.422 4.741 -0.319 RESID 69 (S): C 175.617 175.617 175.801 -0.184 RESID 69 (S): CA 58.697 58.697 57.108 1.589 RESID 69 (S): CB 63.804 63.804 66.079 -2.275 RESID 69 (S): H 8.205 8.205 8.102 0.103 RESID 70 (I): N 120.840 120.840 126.216 -5.376 RESID 70 (I): HA 3.992 3.992 4.104 -0.112 RESID 70 (I): C 177.524 177.524 176.677 0.847 RESID 70 (I): CA 64.335 64.335 62.440 1.895 RESID 70 (I): CB 37.460 37.460 38.212 -0.752 RESID 70 (I): H 8.283 8.283 8.892 -0.609 RESID 71 (G): N 107.823 107.823 108.057 -0.234 RESID 71 (G): C 175.296 175.296 176.416 -1.120 RESID 71 (G): CA 47.455 47.455 47.176 0.279 RESID 71 (G): H 8.557 8.557 8.648 -0.091 RESID 72 (E): N 120.835 120.835 120.533 0.302 RESID 72 (E): HA 3.847 3.847 4.293 -0.446 RESID 72 (E): C 178.198 178.198 178.271 -0.073 RESID 72 (E): CA 60.117 60.117 58.105 2.013 RESID 72 (E): CB 29.393 29.393 29.546 -0.153 RESID 72 (E): H 7.922 7.922 7.795 0.127 RESID 73 (Y): N 117.375 117.375 122.371 -4.996 RESID 73 (Y): HA 4.162 4.162 4.269 -0.107 RESID 73 (Y): C 179.912 179.912 177.318 2.594 RESID 73 (Y): CA 62.155 62.155 61.159 0.996 RESID 73 (Y): CB 38.766 38.766 38.710 0.056 RESID 73 (Y): H 8.062 8.062 7.732 0.330 RESID 74 (L): N 121.493 121.493 118.678 2.815 RESID 74 (L): HA 4.049 4.049 3.734 0.315 RESID 74 (L): C 178.063 178.063 178.675 -0.612 RESID 74 (L): CA 58.495 58.495 57.167 1.328 RESID 74 (L): CB 41.847 41.847 42.016 -0.169 RESID 74 (L): H 8.552 8.552 8.834 -0.282 RESID 75 (L): N 120.375 120.375 120.316 0.059 RESID 75 (L): HA 4.040 4.040 4.060 -0.020 RESID 75 (L): C 178.515 178.515 178.224 0.291 RESID 75 (L): CA 58.638 58.638 58.076 0.562 RESID 75 (L): CB 42.039 42.039 42.031 0.008 RESID 75 (L): H 8.276 8.276 7.494 0.782 RESID 76 (F): N 116.626 116.626 117.970 -1.344 RESID 76 (F): HA 4.079 4.079 4.182 -0.103 RESID 76 (F): C 177.399 177.399 177.898 -0.499 RESID 76 (F): CA 61.734 61.734 61.828 -0.094 RESID 76 (F): CB 38.741 38.741 38.499 0.242 RESID 76 (F): H 8.454 8.454 7.890 0.564 RESID 77 (T): N 116.080 116.080 114.526 1.554 RESID 77 (T): HA 3.687 3.687 3.847 -0.160 RESID 77 (T): C 176.018 176.018 176.780 -0.762 RESID 77 (T): CA 68.640 68.640 66.267 2.373 RESID 77 (T): H 8.224 8.224 7.830 0.394 RESID 78 (M): N 119.394 119.394 120.060 -0.666 RESID 78 (M): HA 4.129 4.129 4.032 0.097 RESID 78 (M): C 179.608 179.608 177.993 1.615 RESID 78 (M): CA 58.831 58.831 60.005 -1.174 RESID 78 (M): CB 31.590 31.590 32.573 -0.983 RESID 78 (M): H 8.372 8.372 7.472 0.900 RESID 79 (I): N 121.819 121.819 117.914 3.905 RESID 79 (I): HA 3.550 3.550 3.839 -0.289 RESID 79 (I): C 176.426 176.426 178.097 -1.671 RESID 79 (I): CA 65.876 65.876 61.680 4.196 RESID 79 (I): CB 37.673 37.673 36.112 1.561 RESID 79 (I): H 8.391 8.391 7.495 0.896 RESID 80 (F): N 119.916 119.916 122.155 -2.239 RESID 80 (F): HA 4.053 4.053 4.095 -0.042 RESID 80 (F): C 178.568 178.568 177.434 1.134 RESID 80 (F): CA 62.307 62.307 62.708 -0.401 RESID 80 (F): CB 38.774 38.774 39.433 -0.659 RESID 80 (F): H 8.479 8.479 8.187 0.292 RESID 81 (V): N 120.191 120.191 114.971 5.220 RESID 81 (V): HA 3.453 3.453 3.690 -0.237 RESID 81 (V): C 178.225 178.225 177.605 0.620 RESID 81 (V): CA 67.408 67.408 66.235 1.173 RESID 81 (V): CB 31.556 31.556 31.408 0.148 RESID 81 (V): H 8.928 8.928 8.484 0.444 RESID 82 (T): N 115.930 115.930 117.708 -1.778 RESID 82 (T): HA 3.636 3.636 4.026 -0.390 RESID 82 (T): C 176.420 176.420 176.587 -0.167 RESID 82 (T): CA 68.570 68.570 67.142 1.428 RESID 82 (T): CB 68.202 68.202 68.687 -0.485 RESID 82 (T): H 7.969 7.969 7.504 0.465 RESID 83 (L): N 119.780 119.780 119.651 0.129 RESID 83 (L): HA 3.847 3.847 4.165 -0.318 RESID 83 (L): C 178.214 178.214 178.334 -0.120 RESID 83 (L): CA 58.237 58.237 58.136 0.101 RESID 83 (L): CB 41.791 41.791 41.041 0.750 RESID 83 (L): H 8.483 8.483 7.631 0.852 RESID 84 (S): N 114.559 114.559 116.462 -1.903 RESID 84 (S): HA 4.099 4.099 4.051 0.048 RESID 84 (S): C 176.799 176.799 176.724 0.075 RESID 84 (S): CA 63.609 63.609 62.460 1.149 RESID 84 (S): CB 63.110 63.110 63.014 0.096 RESID 84 (S): H 8.023 8.023 7.417 0.606 RESID 85 (I): N 123.962 123.962 121.843 2.119 RESID 85 (I): HA 3.604 3.604 3.800 -0.196 RESID 85 (I): C 177.487 177.487 178.010 -0.523 RESID 85 (I): CA 65.759 65.759 65.130 0.629 RESID 85 (I): CB 37.887 37.887 37.983 -0.095 RESID 85 (I): H 8.054 8.054 8.046 0.007 RESID 86 (V): N 118.744 118.744 120.427 -1.683 RESID 86 (V): HA 3.519 3.519 3.526 -0.007 RESID 86 (V): C 177.557 177.557 177.742 -0.185 RESID 86 (V): CA 67.535 67.535 66.728 0.807 RESID 86 (V): CB 31.466 31.466 32.052 -0.586 RESID 86 (V): H 8.158 8.158 7.250 0.908 RESID 87 (I): N 117.206 117.206 120.111 -2.905 RESID 87 (I): HA 3.604 3.604 3.986 -0.382 RESID 87 (I): C 177.283 177.283 178.251 -0.968 RESID 87 (I): CA 65.676 65.676 63.779 1.897 RESID 87 (I): CB 37.589 37.589 36.846 0.743 RESID 87 (I): H 8.459 8.459 8.108 0.351 RESID 88 (T): N 116.158 116.158 116.343 -0.185 RESID 88 (T): HA 3.672 3.672 4.003 -0.331 RESID 88 (T): C 175.485 175.485 177.018 -1.533 RESID 88 (T): CA 68.549 68.549 67.109 1.440 RESID 88 (T): CB 68.127 68.127 68.671 -0.544 RESID 88 (T): H 7.776 7.776 8.626 -0.850 RESID 89 (V): N 117.985 117.985 120.698 -2.713 RESID 89 (V): HA 3.543 3.543 3.713 -0.170 RESID 89 (V): C 177.393 177.393 177.642 -0.249 RESID 89 (V): CA 66.590 66.590 66.060 0.530 RESID 89 (V): CB 31.778 31.778 31.396 0.382 RESID 89 (V): H 8.206 8.206 7.370 0.836 RESID 90 (F): N 116.709 116.709 119.769 -3.060 RESID 90 (F): HA 4.378 4.378 4.273 0.105 RESID 90 (F): C 177.305 177.305 178.115 -0.810 RESID 90 (F): CA 61.119 61.119 61.493 -0.374 RESID 90 (F): CB 39.385 39.385 38.018 1.367 RESID 90 (F): H 7.956 7.956 7.549 0.407 RESID 91 (V): N 116.565 116.565 119.476 -2.911 RESID 91 (V): HA 3.835 3.835 3.808 0.027 RESID 91 (V): C 176.927 176.927 176.750 0.177 RESID 91 (V): CA 65.347 65.347 65.739 -0.392 RESID 91 (V): CB 31.867 31.867 31.578 0.290 RESID 91 (V): H 8.239 8.239 8.543 -0.304 RESID 92 (L): N 117.443 117.443 115.905 1.538 RESID 92 (L): HA 4.194 4.194 4.274 -0.080 RESID 92 (L): C 177.180 177.180 178.142 -0.962 RESID 92 (L): CA 56.184 56.184 55.646 0.538 RESID 92 (L): CB 41.944 41.944 42.245 -0.301 RESID 92 (L): H 7.967 7.967 7.464 0.503 RESID 93 (N): N 116.705 116.705 117.211 -0.506 RESID 93 (N): HA 4.647 4.647 4.586 0.061 RESID 93 (N): C 175.129 175.129 175.507 -0.378 RESID 93 (N): CA 53.854 53.854 55.293 -1.439 RESID 93 (N): CB 39.395 39.395 39.814 -0.419 RESID 93 (N): H 7.683 7.683 7.473 0.210 RESID 94 (V): N 118.224 118.224 115.821 2.403 RESID 94 (V): HA 3.961 3.961 3.969 -0.008 RESID 94 (V): C 175.600 175.600 173.263 2.337 RESID 94 (V): CA 62.825 62.825 61.120 1.705 RESID 94 (V): CB 32.214 32.214 34.590 -2.376 RESID 94 (V): H 7.627 7.627 7.796 -0.169 RESID 95 (H): N 120.999 120.999 121.271 -0.272 RESID 95 (H): HA 4.593 4.593 4.625 -0.032 RESID 95 (H): C 174.146 174.146 173.232 0.914 RESID 95 (H): CA 55.666 55.666 54.865 0.801 RESID 95 (H): CB 29.736 29.736 32.032 -2.296 RESID 95 (H): H 8.263 8.263 7.741 0.522 RESID 96 (H): N 122.740 122.740 118.389 4.351 RESID 96 (H): HA 4.633 4.633 4.698 -0.065 RESID 96 (H): CA 55.895 55.895 56.351 -0.456 RESID 96 (H): CB 29.750 29.750 30.958 -1.208 RESID 96 (H): H 8.298 8.298 8.373 -0.075 RESID 97 (R): N 118.503 118.503 122.626 -4.123 RESID 97 (R): HA 4.312 4.312 4.716 -0.404 RESID 97 (R): C 175.776 175.776 175.738 0.038 RESID 97 (R): CA 56.225 56.225 55.651 0.574 RESID 97 (R): CB 30.912 30.912 30.725 0.187 RESID 97 (R): H 8.250 8.250 8.426 -0.176 RESID 98 (S): N 118.482 118.482 120.197 -1.715 RESID 98 (S): HA 4.722 4.722 4.764 -0.042 RESID 98 (S): CA 56.547 56.547 56.454 0.093 RESID 98 (S): CB 63.624 63.624 64.033 -0.409 RESID 98 (S): H 8.254 8.254 8.477 -0.223 RESID 99 (P): HA 4.403 4.403 4.384 0.019 RESID 99 (P): C 176.899 176.899 175.881 1.018 RESID 99 (P): CA 63.701 63.701 63.543 0.158 RESID 99 (P): CB 31.949 31.949 32.297 -0.348 RESID 100 (E): N 120.187 120.187 115.640 4.547 RESID 100 (E): HA 4.288 4.288 4.088 0.200 RESID 100 (E): C 176.593 176.593 175.811 0.782 RESID 100 (E): CA 56.722 56.722 56.879 -0.157 RESID 100 (E): CB 29.999 29.999 29.034 0.965 RESID 100 (E): H 8.401 8.401 8.314 0.087 RESID 101 (T): N 113.968 113.968 109.778 4.190 RESID 101 (T): HA 4.286 4.286 4.329 -0.043 RESID 101 (T): C 174.525 174.525 175.020 -0.495 RESID 101 (T): CA 61.956 61.956 62.801 -0.845 RESID 101 (T): CB 69.697 69.697 69.366 0.331 RESID 101 (T): H 7.945 7.945 7.909 0.036 RESID 102 (H): N 120.322 120.322 120.444 -0.122 RESID 102 (H): HA 4.741 4.741 4.861 -0.120 RESID 102 (H): C 174.783 174.783 174.196 0.587 RESID 102 (H): CA 55.701 55.701 55.087 0.614 RESID 102 (H): CB 29.093 29.093 32.253 -3.160 RESID 102 (H): H 8.455 8.455 7.799 0.656 RESID 103 (T): N 114.282 114.282 115.214 -0.932 RESID 103 (T): HA 4.352 4.352 4.404 -0.052 RESID 103 (T): C 175.104 175.104 174.482 0.622 RESID 103 (T): CA 62.057 62.057 61.720 0.337 RESID 103 (T): CB 69.966 69.966 67.818 2.148 RESID 103 (T): H 8.069 8.069 8.402 -0.333 RESID 104 (G): N 111.159 111.159 112.699 -1.540 RESID 104 (G): C 174.776 174.776 174.193 0.583 RESID 104 (G): CA 45.588 45.588 45.093 0.495 RESID 104 (G): H 8.393 8.393 7.912 0.481 RESID 105 (G): N 108.657 108.657 110.292 -1.635 RESID 105 (G): C 174.957 174.957 174.094 0.863 RESID 105 (G): CA 45.612 45.612 44.836 0.776 RESID 105 (G): H 8.275 8.275 8.493 -0.218 RESID 106 (G): N 108.870 108.870 108.165 0.705 RESID 106 (G): C 174.877 174.877 173.456 1.421 RESID 106 (G): CA 45.665 45.665 45.191 0.474 RESID 106 (G): H 8.357 8.357 7.374 0.983 RESID 107 (G): N 108.476 108.476 110.366 -1.890 RESID 107 (G): C 174.877 174.877 175.078 -0.201 RESID 107 (G): CA 45.696 45.696 46.070 -0.374 RESID 107 (G): H 8.330 8.330 7.969 0.361 RESID 108 (G): N 108.486 108.486 109.884 -1.398 RESID 108 (G): C 175.345 175.345 175.611 -0.266 RESID 108 (G): CA 45.763 45.763 44.671 1.092 RESID 108 (G): H 8.328 8.328 8.543 -0.215 RESID 109 (I): N 120.433 120.433 120.798 -0.365 RESID 109 (I): HA 3.968 3.968 3.938 0.030 RESID 109 (I): C 176.127 176.127 177.236 -1.109 RESID 109 (I): CA 62.735 62.735 63.539 -0.804 RESID 109 (I): CB 38.125 38.125 37.931 0.194 RESID 109 (I): H 8.192 8.192 7.867 0.325 RESID 110 (D): N 121.148 121.148 119.727 1.421 RESID 110 (D): HA 4.306 4.306 4.547 -0.241 RESID 110 (D): C 177.651 177.651 178.389 -0.738 RESID 110 (D): CA 56.776 56.776 57.852 -1.076 RESID 110 (D): CB 41.097 41.097 40.893 0.204 RESID 110 (D): H 8.427 8.427 8.233 0.194 RESID 111 (R): N 119.228 119.228 119.002 0.226 RESID 111 (R): HA 3.996 3.996 4.262 -0.266 RESID 111 (R): C 177.786 177.786 179.116 -1.330 RESID 111 (R): CA 58.942 58.942 59.142 -0.201 RESID 111 (R): CB 30.196 30.196 29.943 0.253 RESID 111 (R): H 7.850 7.850 8.090 -0.240 RESID 112 (I): N 118.000 118.000 119.680 -1.680 RESID 112 (I): HA 3.813 3.813 4.109 -0.296 RESID 112 (I): C 177.496 177.496 177.952 -0.456 RESID 112 (I): CA 64.812 64.812 62.213 2.599 RESID 112 (I): CB 37.727 37.727 36.922 0.805 RESID 112 (I): H 7.764 7.764 7.700 0.064 RESID 113 (F): N 118.367 118.367 122.402 -4.035 RESID 113 (F): HA 4.255 4.255 4.215 0.040 RESID 113 (F): C 177.218 177.218 177.041 0.177 RESID 113 (F): CA 61.433 61.433 62.490 -1.057 RESID 113 (F): CB 38.807 38.807 39.130 -0.324 RESID 113 (F): H 7.963 7.963 8.074 -0.111 RESID 114 (L): N 118.921 118.921 117.924 0.997 RESID 114 (L): HA 3.997 3.997 3.961 0.036 RESID 114 (L): C 178.297 178.297 178.382 -0.085 RESID 114 (L): CA 58.611 58.611 58.331 0.280 RESID 114 (L): CB 41.952 41.952 41.269 0.683 RESID 114 (L): H 7.939 7.939 8.121 -0.182 RESID 115 (W): N 117.464 117.464 119.471 -2.007 RESID 115 (W): HA 4.374 4.374 4.385 -0.011 RESID 115 (W): C 178.572 178.572 178.256 0.316 RESID 115 (W): CA 60.922 60.922 59.787 1.135 RESID 115 (W): CB 28.507 28.507 29.774 -1.267 RESID 115 (W): H 7.969 7.969 7.619 0.350 RESID 116 (M): N 117.069 117.069 118.918 -1.849 RESID 116 (M): HA 4.065 4.065 4.226 -0.161 RESID 116 (M): C 177.425 177.425 178.197 -0.772 RESID 116 (M): CA 59.289 59.289 59.098 0.191 RESID 116 (M): CB 31.692 31.692 32.515 -0.823 RESID 116 (M): H 8.465 8.465 7.718 0.747 RESID 117 (F): N 118.755 118.755 117.667 1.088 RESID 117 (F): HA 4.099 4.099 4.100 -0.001 RESID 117 (F): C 177.965 177.965 178.278 -0.313 RESID 117 (F): CA 61.708 61.708 62.216 -0.508 RESID 117 (F): CB 39.185 39.185 38.263 0.922 RESID 117 (F): H 8.418 8.418 7.853 0.565 RESID 118 (I): N 119.133 119.133 115.153 3.980 RESID 118 (I): HA 3.344 3.344 3.909 -0.565 RESID 118 (I): C 177.244 177.244 177.470 -0.226 RESID 118 (I): CA 65.825 65.825 64.095 1.730 RESID 118 (I): CB 37.548 37.548 37.800 -0.252 RESID 118 (I): H 8.266 8.266 7.681 0.585 RESID 119 (I): N 118.846 118.846 121.619 -2.773 RESID 119 (I): HA 3.572 3.572 3.956 -0.384 RESID 119 (I): C 177.523 177.523 177.481 0.042 RESID 119 (I): CA 65.889 65.889 65.243 0.646 RESID 119 (I): CB 37.564 37.564 38.255 -0.691 RESID 119 (I): H 8.308 8.308 7.313 0.995 RESID 120 (V): N 119.228 119.228 118.124 1.104 RESID 120 (V): HA 3.508 3.508 3.905 -0.397 RESID 120 (V): C 177.651 177.651 177.399 0.252 RESID 120 (V): CA 67.601 67.601 65.449 2.152 RESID 120 (V): CB 31.406 31.406 30.735 0.671 RESID 120 (V): H 8.399 8.399 8.018 0.381 RESID 121 (C): N 117.151 117.151 119.308 -2.157 RESID 121 (C): HA 3.903 3.903 4.107 -0.204 RESID 121 (C): C 177.719 177.719 176.552 1.167 RESID 121 (C): CA 64.298 64.298 63.481 0.816 RESID 121 (C): CB 26.677 26.677 26.537 0.140 RESID 121 (C): H 8.008 8.008 7.506 0.502 RESID 122 (L): N 121.402 121.402 119.736 1.666 RESID 122 (L): HA 3.983 3.983 4.177 -0.194 RESID 122 (L): C 178.282 178.282 179.191 -0.909 RESID 122 (L): CA 58.545 58.545 58.085 0.460 RESID 122 (L): CB 41.966 41.966 41.275 0.691 RESID 122 (L): H 8.417 8.417 7.730 0.687 RESID 123 (L): N 118.543 118.543 120.003 -1.460 RESID 123 (L): HA 3.920 3.920 4.041 -0.121 RESID 123 (L): C 179.028 179.028 178.763 0.265 RESID 123 (L): CA 58.117 58.117 58.463 -0.346 RESID 123 (L): CB 42.056 42.056 41.007 1.049 RESID 123 (L): H 8.590 8.590 7.716 0.874 RESID 124 (G): N 104.896 104.896 105.746 -0.850 RESID 124 (G): C 173.932 173.932 176.081 -2.149 RESID 124 (G): CA 47.227 47.227 47.644 -0.416 RESID 124 (G): H 8.601 8.601 8.442 0.159 RESID 125 (T): N 115.403 115.403 119.068 -3.665 RESID 125 (T): HA 3.686 3.686 3.850 -0.164 RESID 125 (T): C 176.407 176.407 176.584 -0.177 RESID 125 (T): CA 67.565 67.565 66.778 0.787 RESID 125 (T): CB 68.143 68.143 68.320 -0.177 RESID 125 (T): H 7.734 7.734 7.569 0.165 RESID 126 (V): N 119.056 119.056 120.699 -1.643 RESID 126 (V): HA 3.539 3.539 3.722 -0.183 RESID 126 (V): C 177.628 177.628 178.385 -0.757 RESID 126 (V): CA 66.601 66.601 66.971 -0.370 RESID 126 (V): CB 31.494 31.494 31.305 0.189 RESID 126 (V): H 8.015 8.015 7.980 0.035 RESID 127 (G): N 104.644 104.644 107.571 -2.927 RESID 127 (G): C 173.933 173.933 177.054 -3.121 RESID 127 (G): CA 47.281 47.281 47.091 0.190 RESID 127 (G): H 8.248 8.248 8.584 -0.336 RESID 128 (L): N 117.354 117.354 121.809 -4.455 RESID 128 (L): HA 4.012 4.012 3.966 0.046 RESID 128 (L): C 177.443 177.443 177.719 -0.276 RESID 128 (L): CA 56.626 56.626 57.225 -0.599 RESID 128 (L): CB 42.260 42.260 41.685 0.575 RESID 128 (L): H 7.568 7.568 8.085 -0.517 RESID 129 (F): N 113.971 113.971 116.081 -2.110 RESID 129 (F): HA 4.458 4.458 4.393 0.065 RESID 129 (F): C 176.216 176.216 176.122 0.094 RESID 129 (F): CA 58.385 58.385 59.831 -1.446 RESID 129 (F): CB 39.719 39.719 39.588 0.131 RESID 129 (F): H 7.639 7.639 7.589 0.050 RESID 130 (L): N 117.752 117.752 120.514 -2.762 RESID 130 (L): HA 4.433 4.433 4.940 -0.507 RESID 130 (L): CA 54.156 54.156 50.975 3.181 RESID 130 (L): H 8.099 8.099 7.533 0.566 RESID 131 (P): HA 4.450 4.450 4.905 -0.455 RESID 131 (P): CA 63.899 63.899 61.514 2.385 RESID 132 (P): HA 4.262 4.262 4.430 -0.168 RESID 132 (P): C 177.616 177.616 178.139 -0.523 RESID 132 (P): CA 64.980 64.980 65.022 -0.042 RESID 132 (P): CB 31.625 31.625 32.278 -0.653 RESID 133 (W): N 115.508 115.508 119.620 -4.112 RESID 133 (W): HA 4.592 4.592 4.477 0.115 RESID 133 (W): C 176.842 176.842 176.394 0.448 RESID 133 (W): CA 57.283 57.283 59.450 -2.167 RESID 133 (W): CB 28.596 28.596 29.852 -1.256 RESID 133 (W): H 7.311 7.311 8.107 -0.796 RESID 134 (L): N 119.570 119.570 114.877 4.693 RESID 134 (L): HA 4.177 4.177 4.328 -0.151 RESID 134 (L): C 175.768 175.768 176.392 -0.624 RESID 134 (L): CA 55.621 55.621 53.843 1.778 RESID 134 (L): CB 42.648 42.648 41.438 1.210 RESID 134 (L): H 7.453 7.453 7.389 0.064 RESID 135 (A): N 119.004 119.004 122.022 -3.018 RESID 135 (A): HA 4.223 4.223 4.386 -0.163 RESID 135 (A): C 177.170 177.170 177.991 -0.821 RESID 135 (A): CA 52.456 52.456 53.205 -0.748 RESID 135 (A): CB 19.736 19.736 20.440 -0.704 RESID 135 (A): H 7.541 7.541 7.426 0.115 RESID 136 (G): N 105.879 105.879 108.084 -2.205 RESID 136 (G): C 173.042 173.042 173.831 -0.789 RESID 136 (G): CA 45.693 45.693 44.825 0.868 RESID 136 (G): H 7.846 7.846 8.076 -0.230 N HA C CA CB H RESID 6 (L): -0.690 0.031 ----- 2.390 -0.336 0.281 RESID 7 (P): ----- -0.151 0.477 2.591 -0.836 ----- RESID 8 (L): 1.524 -0.132 -0.421 0.794 0.609 -0.341 RESID 9 (F): -0.945 0.033 0.509 -0.075 0.494 0.033 RESID 10 (Y): -0.119 0.266 -0.227 0.559 0.489 0.249 RESID 11 (T): -1.331 -0.140 -0.827 0.574 -0.490 0.349 RESID 12 (I): -0.641 -0.210 -1.815 1.539 1.303 0.134 RESID 13 (N): -4.332 -0.129 -1.948 0.291 0.652 0.232 RESID 14 (L): -4.029 0.136 -0.442 -0.261 -0.711 -0.262 RESID 15 (I): -2.401 -0.151 ----- 3.050 -0.723 0.497 RESID 17 (P): ----- -0.249 -0.779 1.206 -0.047 ----- RESID 18 (C): -3.818 -0.054 0.638 1.298 -0.514 0.005 RESID 19 (L): 2.873 -0.078 -0.039 0.996 0.396 1.195 RESID 20 (L): -0.943 0.098 -0.874 0.356 0.055 0.889 RESID 21 (I): 3.415 -0.202 -0.096 0.915 0.631 0.053 RESID 22 (S): -0.592 -0.134 0.269 2.368 -0.200 0.652 RESID 23 (C): -1.618 -0.203 1.140 0.807 0.042 -0.522 RESID 24 (L): -4.132 0.123 -0.380 -0.501 -0.092 0.510 RESID 25 (T): 1.052 -0.370 -1.189 1.811 ----- 0.315 RESID 26 (V): -2.780 -0.328 -0.390 0.832 0.444 0.389 RESID 27 (L): -2.642 -0.003 -1.249 0.336 0.990 -0.430 RESID 28 (V): -3.390 -0.046 -1.013 -0.382 0.803 0.341 RESID 29 (F): 0.033 -0.036 -0.820 0.831 0.856 0.202 RESID 30 (Y): -3.880 -0.099 -0.671 -0.495 -0.028 0.604 RESID 31 (L): 1.577 -0.181 ----- 1.486 -0.382 0.069 RESID 34 (E): ----- ----- 0.516 1.853 ----- ----- RESID 35 (C): -2.359 -0.313 -1.470 1.283 -0.609 -0.621 RESID 36 (G): -1.721 ----- -1.243 -0.082 ----- -0.058 RESID 37 (E): 0.493 0.052 -0.938 -0.589 -0.018 -0.006 RESID 38 (K): 4.130 0.250 -0.780 -0.556 0.069 0.358 RESID 39 (I): -2.664 -0.119 -1.048 1.320 ----- 0.378 RESID 40 (T): 1.517 -0.102 -1.135 1.371 ----- 0.807 RESID 41 (L): 0.504 0.113 0.319 -0.217 0.679 0.251 RESID 42 (C): 0.568 -0.083 -0.539 1.007 -0.141 0.006 RESID 43 (I): -2.007 -0.095 -0.163 0.206 0.264 0.756 RESID 44 (S): -0.389 -0.194 0.504 1.045 ----- 0.343 RESID 45 (V): 2.654 -0.176 -0.532 0.776 0.147 0.784 RESID 46 (L): -1.210 -0.074 1.218 0.678 0.024 0.708 RESID 47 (L): 1.028 0.065 -1.002 0.271 1.242 0.553 RESID 48 (S): 1.352 -0.195 -1.071 1.346 -0.132 0.394 RESID 49 (L): -1.188 0.056 -0.410 0.066 -0.100 0.958 RESID 50 (T): 1.116 -0.339 -0.677 2.167 ----- 0.194 RESID 51 (V): -2.886 -0.282 0.012 1.056 -0.155 0.435 RESID 52 (F): -1.325 -0.125 -0.681 0.329 0.023 -0.388 RESID 53 (L): -3.967 -0.280 1.253 -0.328 0.316 0.327 RESID 54 (L): 0.420 0.125 -0.154 -0.221 0.172 0.760 RESID 55 (L): -0.209 0.300 0.092 0.055 0.241 0.806 RESID 56 (I): 1.833 -0.265 -0.490 0.545 0.402 0.262 RESID 57 (T): 0.462 -0.244 -0.432 0.978 -0.198 -0.147 RESID 58 (E): -4.544 0.131 -1.358 -1.106 0.421 -0.401 RESID 59 (I): 1.930 0.032 -0.419 0.657 0.439 0.243 RESID 60 (I): 2.921 0.438 ----- -1.834 2.245 0.329 RESID 61 (P): ----- -0.039 0.940 -0.450 -0.650 ----- RESID 62 (S): 3.685 -0.126 1.223 0.350 -0.273 0.271 RESID 63 (T): -6.505 -0.212 0.379 1.088 0.973 -0.513 RESID 64 (S): 0.873 -0.410 0.502 2.092 -1.709 0.647 RESID 65 (S): 0.111 -0.253 -0.788 0.464 0.010 -0.421 RESID 66 (V): 1.328 -0.253 0.445 0.796 -0.276 0.327 RESID 67 (S): 3.468 0.353 ----- -1.626 0.240 -0.288 RESID 68 (P): ----- -0.136 0.969 0.532 -0.140 ----- RESID 69 (S): -1.611 -0.319 -0.184 1.589 -2.275 0.103 RESID 70 (I): -5.376 -0.112 0.847 1.895 -0.752 -0.609 RESID 71 (G): -0.234 ----- -1.120 0.279 ----- -0.091 RESID 72 (E): 0.302 -0.446 -0.073 2.013 -0.153 0.127 RESID 73 (Y): -4.996 -0.107 2.594 0.996 0.056 0.330 RESID 74 (L): 2.815 0.315 -0.612 1.328 -0.169 -0.282 RESID 75 (L): 0.059 -0.020 0.291 0.562 0.008 0.782 RESID 76 (F): -1.344 -0.103 -0.499 -0.094 0.242 0.564 RESID 77 (T): 1.554 -0.160 -0.762 2.373 ----- 0.394 RESID 78 (M): -0.666 0.097 1.615 -1.174 -0.983 0.900 RESID 79 (I): 3.905 -0.289 -1.671 4.196 1.561 0.896 RESID 80 (F): -2.239 -0.042 1.134 -0.401 -0.659 0.292 RESID 81 (V): 5.220 -0.237 0.620 1.173 0.148 0.444 RESID 82 (T): -1.778 -0.390 -0.167 1.428 -0.485 0.465 RESID 83 (L): 0.129 -0.318 -0.120 0.101 0.750 0.852 RESID 84 (S): -1.903 0.048 0.075 1.149 0.096 0.606 RESID 85 (I): 2.119 -0.196 -0.523 0.629 -0.095 0.007 RESID 86 (V): -1.683 -0.007 -0.185 0.807 -0.586 0.908 RESID 87 (I): -2.905 -0.382 -0.968 1.897 0.743 0.351 RESID 88 (T): -0.185 -0.331 -1.533 1.440 -0.544 -0.850 RESID 89 (V): -2.713 -0.170 -0.249 0.530 0.382 0.836 RESID 90 (F): -3.060 0.105 -0.810 -0.374 1.367 0.407 RESID 91 (V): -2.911 0.027 0.177 -0.392 0.290 -0.304 RESID 92 (L): 1.538 -0.080 -0.962 0.538 -0.301 0.503 RESID 93 (N): -0.506 0.061 -0.378 -1.439 -0.419 0.210 RESID 94 (V): 2.403 -0.008 2.337 1.705 -2.376 -0.169 RESID 95 (H): -0.272 -0.032 0.914 0.801 -2.296 0.522 RESID 96 (H): 4.351 -0.065 ----- -0.456 -1.208 -0.075 RESID 97 (R): -4.123 -0.404 0.038 0.574 0.187 -0.176 RESID 98 (S): -1.715 -0.042 ----- 0.093 -0.409 -0.223 RESID 99 (P): ----- 0.019 1.018 0.158 -0.348 ----- RESID 100 (E): 4.547 0.200 0.782 -0.157 0.965 0.087 RESID 101 (T): 4.190 -0.043 -0.495 -0.845 0.331 0.036 RESID 102 (H): -0.122 -0.120 0.587 0.614 -3.160 0.656 RESID 103 (T): -0.932 -0.052 0.622 0.337 2.148 -0.333 RESID 104 (G): -1.540 ----- 0.583 0.495 ----- 0.481 RESID 105 (G): -1.635 ----- 0.863 0.776 ----- -0.218 RESID 106 (G): 0.705 ----- 1.421 0.474 ----- 0.983 RESID 107 (G): -1.890 ----- -0.201 -0.374 ----- 0.361 RESID 108 (G): -1.398 ----- -0.266 1.092 ----- -0.215 RESID 109 (I): -0.365 0.030 -1.109 -0.804 0.194 0.325 RESID 110 (D): 1.421 -0.241 -0.738 -1.076 0.204 0.194 RESID 111 (R): 0.226 -0.266 -1.330 -0.201 0.253 -0.240 RESID 112 (I): -1.680 -0.296 -0.456 2.599 0.805 0.064 RESID 113 (F): -4.035 0.040 0.177 -1.057 -0.324 -0.111 RESID 114 (L): 0.997 0.036 -0.085 0.280 0.683 -0.182 RESID 115 (W): -2.007 -0.011 0.316 1.135 -1.267 0.350 RESID 116 (M): -1.849 -0.161 -0.772 0.191 -0.823 0.747 RESID 117 (F): 1.088 -0.001 -0.313 -0.508 0.922 0.565 RESID 118 (I): 3.980 -0.565 -0.226 1.730 -0.252 0.585 RESID 119 (I): -2.773 -0.384 0.042 0.646 -0.691 0.995 RESID 120 (V): 1.104 -0.397 0.252 2.152 0.671 0.381 RESID 121 (C): -2.157 -0.204 1.167 0.816 0.140 0.502 RESID 122 (L): 1.666 -0.194 -0.909 0.460 0.691 0.687 RESID 123 (L): -1.460 -0.121 0.265 -0.346 1.049 0.874 RESID 124 (G): -0.850 ----- -2.149 -0.416 ----- 0.159 RESID 125 (T): -3.665 -0.164 -0.177 0.787 -0.177 0.165 RESID 126 (V): -1.643 -0.183 -0.757 -0.370 0.189 0.035 RESID 127 (G): -2.927 ----- -3.121 0.190 ----- -0.336 RESID 128 (L): -4.455 0.046 -0.276 -0.599 0.575 -0.517 RESID 129 (F): -2.110 0.065 0.094 -1.446 0.131 0.050 RESID 130 (L): -2.762 -0.507 ----- 3.181 ----- 0.566 RESID 131 (P): ----- -0.455 ----- 2.385 ----- ----- RESID 132 (P): ----- -0.168 -0.523 -0.042 -0.653 ----- RESID 133 (W): -4.112 0.115 0.448 -2.167 -1.256 -0.796 RESID 134 (L): 4.693 -0.151 -0.624 1.778 1.210 0.064 RESID 135 (A): -3.018 -0.163 -0.821 -0.748 -0.704 0.115 RESID 136 (G): -2.205 ----- -0.789 0.868 ----- -0.230 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 121 Average Difference: 0.580 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 130 Average Difference: 0.096 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 120 Average Difference: 0.194 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 129 Average Difference: -0.581 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 110 Average Difference: -0.011 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 121 Average Difference: -0.229 +/- 0.432 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.265 -0.638 RESID 5 (E): HA 4.208 4.208 4.403 -0.195 RESID 5 (E): C 176.581 176.581 175.065 1.516 RESID 5 (E): CA 57.045 57.045 56.317 0.728 RESID 5 (E): CB 30.038 30.038 29.987 0.051 RESID 5 (E): H 8.003 8.003 8.249 -0.246 RESID 6 (L): N 121.267 121.267 122.033 -0.766 RESID 6 (L): HA 4.425 4.425 4.586 -0.161 RESID 6 (L): CA 55.635 55.635 53.336 2.299 RESID 6 (L): CB 41.296 41.296 41.710 -0.414 RESID 6 (L): H 8.104 8.104 7.868 0.236 RESID 7 (P): HA 4.399 4.399 4.546 -0.147 RESID 7 (P): C 178.408 178.408 177.928 0.480 RESID 7 (P): CA 64.712 64.712 62.149 2.563 RESID 7 (P): CB 31.917 31.917 32.749 -0.832 RESID 8 (L): N 121.835 121.835 120.374 1.461 RESID 8 (L): HA 4.089 4.089 4.186 -0.097 RESID 8 (L): C 177.902 177.902 178.325 -0.423 RESID 8 (L): CA 58.105 58.105 57.556 0.549 RESID 8 (L): CB 41.607 41.607 41.077 0.530 RESID 8 (L): H 8.162 8.162 8.500 -0.338 RESID 9 (F): N 118.342 118.342 118.320 0.022 RESID 9 (F): HA 4.189 4.189 4.168 0.021 RESID 9 (F): C 177.596 177.596 176.767 0.829 RESID 9 (F): CA 61.114 61.114 60.899 0.215 RESID 9 (F): CB 38.727 38.727 38.245 0.482 RESID 9 (F): H 8.318 8.318 8.371 -0.053 RESID 10 (Y): N 117.584 117.584 118.661 -1.077 RESID 10 (Y): HA 4.154 4.154 3.807 0.347 RESID 10 (Y): C 177.630 177.630 177.325 0.305 RESID 10 (Y): CA 61.036 61.036 60.233 0.803 RESID 10 (Y): CB 38.660 38.660 38.213 0.447 RESID 10 (Y): H 8.105 8.105 7.849 0.256 RESID 11 (T): N 115.563 115.563 116.605 -1.042 RESID 11 (T): HA 3.871 3.871 3.927 -0.056 RESID 11 (T): C 175.955 175.955 176.542 -0.587 RESID 11 (T): CA 67.290 67.290 66.624 0.666 RESID 11 (T): CB 68.201 68.201 68.718 -0.517 RESID 11 (T): H 7.915 7.915 7.735 0.180 RESID 12 (I): N 119.727 119.727 120.027 -0.300 RESID 12 (I): HA 3.699 3.699 3.859 -0.160 RESID 12 (I): C 175.773 175.773 177.387 -1.614 RESID 12 (I): CA 64.699 64.699 62.705 1.994 RESID 12 (I): CB 38.096 38.096 36.908 1.188 RESID 12 (I): H 8.186 8.186 7.853 0.333 RESID 13 (N): N 114.190 114.190 118.566 -4.376 RESID 13 (N): HA 4.422 4.422 4.545 -0.123 RESID 13 (N): C 174.786 174.786 176.485 -1.699 RESID 13 (N): CA 55.555 55.555 55.542 0.013 RESID 13 (N): CB 39.358 39.358 38.334 1.024 RESID 13 (N): H 7.601 7.601 7.379 0.222 RESID 14 (L): N 115.031 115.031 119.296 -4.265 RESID 14 (L): HA 4.196 4.196 3.973 0.223 RESID 14 (L): C 177.540 177.540 177.737 -0.197 RESID 14 (L): CA 56.407 56.407 56.983 -0.576 RESID 14 (L): CB 41.842 41.842 42.382 -0.540 RESID 14 (L): H 7.390 7.390 7.348 0.042 RESID 15 (I): N 118.223 118.223 119.986 -1.763 RESID 15 (I): HA 3.613 3.613 3.645 -0.032 RESID 15 (I): CA 65.720 65.720 62.423 3.297 RESID 15 (I): CB 37.612 37.612 38.081 -0.469 RESID 15 (I): H 8.123 8.123 7.375 0.748 RESID 17 (P): HA 4.069 4.069 4.327 -0.258 RESID 17 (P): C 177.721 177.721 178.943 -1.222 RESID 17 (P): CA 66.761 66.761 65.460 1.301 RESID 17 (P): CB 30.742 30.742 30.740 0.002 RESID 18 (C): N 113.538 113.538 117.409 -3.871 RESID 18 (C): HA 4.008 4.008 4.114 -0.106 RESID 18 (C): C 177.683 177.683 177.399 0.284 RESID 18 (C): CA 64.500 64.500 63.325 1.175 RESID 18 (C): CB 26.873 26.873 26.725 0.148 RESID 18 (C): H 7.410 7.410 7.427 -0.017 RESID 19 (L): N 122.545 122.545 119.697 2.848 RESID 19 (L): HA 3.999 3.999 4.106 -0.107 RESID 19 (L): C 178.608 178.608 178.766 -0.158 RESID 19 (L): CA 58.421 58.421 57.495 0.926 RESID 19 (L): CB 41.844 41.844 41.361 0.483 RESID 19 (L): H 8.635 8.635 7.391 1.244 RESID 20 (L): N 119.404 119.404 120.353 -0.949 RESID 20 (L): HA 4.006 4.006 3.914 0.092 RESID 20 (L): C 178.540 178.540 179.408 -0.868 RESID 20 (L): CA 58.799 58.799 58.767 0.032 RESID 20 (L): CB 41.999 41.999 41.836 0.163 RESID 20 (L): H 8.392 8.392 7.517 0.875 RESID 21 (I): N 117.335 117.335 114.049 3.286 RESID 21 (I): HA 3.651 3.651 3.871 -0.220 RESID 21 (I): C 177.249 177.249 177.479 -0.230 RESID 21 (I): CA 65.261 65.261 64.592 0.669 RESID 21 (I): CB 37.960 37.960 37.327 0.633 RESID 21 (I): H 8.403 8.403 8.406 -0.003 RESID 22 (S): N 116.385 116.385 118.249 -1.864 RESID 22 (S): HA 4.056 4.056 4.225 -0.169 RESID 22 (S): C 176.813 176.813 176.509 0.304 RESID 22 (S): CA 63.866 63.866 62.050 1.816 RESID 22 (S): CB 62.898 62.898 63.120 -0.222 RESID 22 (S): H 8.271 8.271 7.677 0.594 RESID 23 (C): N 119.001 119.001 121.316 -2.315 RESID 23 (C): HA 3.990 3.990 4.202 -0.212 RESID 23 (C): C 177.594 177.594 176.390 1.204 RESID 23 (C): CA 64.429 64.429 62.158 2.271 RESID 23 (C): CB 26.940 26.940 27.171 -0.231 RESID 23 (C): H 8.161 8.161 8.622 -0.461 RESID 24 (L): N 117.814 117.814 121.576 -3.762 RESID 24 (L): HA 3.977 3.977 3.859 0.118 RESID 24 (L): C 177.944 177.944 178.128 -0.184 RESID 24 (L): CA 58.287 58.287 58.453 -0.166 RESID 24 (L): CB 41.903 41.903 42.066 -0.164 RESID 24 (L): H 8.106 8.106 7.693 0.413 RESID 25 (T): N 115.670 115.670 115.085 0.585 RESID 25 (T): HA 3.687 3.687 3.997 -0.310 RESID 25 (T): C 175.845 175.845 176.768 -0.923 RESID 25 (T): CA 68.306 68.306 67.398 0.908 RESID 25 (T): H 7.924 7.924 7.586 0.338 RESID 26 (V): N 118.809 118.809 121.866 -3.057 RESID 26 (V): HA 3.515 3.515 3.533 -0.018 RESID 26 (V): C 177.530 177.530 177.688 -0.158 RESID 26 (V): CA 67.281 67.281 66.896 0.385 RESID 26 (V): CB 31.724 31.724 31.532 0.192 RESID 26 (V): H 7.764 7.764 7.306 0.458 RESID 27 (L): N 117.958 117.958 120.172 -2.214 RESID 27 (L): HA 4.036 4.036 4.042 -0.006 RESID 27 (L): C 178.163 178.163 179.176 -1.013 RESID 27 (L): CA 58.509 58.509 58.086 0.423 RESID 27 (L): CB 41.919 41.919 40.832 1.087 RESID 27 (L): H 7.912 7.912 8.295 -0.383 RESID 28 (V): N 114.472 114.472 117.133 -2.661 RESID 28 (V): HA 3.535 3.535 3.605 -0.070 RESID 28 (V): C 176.871 176.871 178.123 -1.252 RESID 28 (V): CA 65.977 65.977 66.620 -0.643 RESID 28 (V): CB 31.934 31.934 30.891 1.043 RESID 28 (V): H 7.892 7.892 7.692 0.200 RESID 29 (F): N 115.206 115.206 117.142 -1.936 RESID 29 (F): HA 4.203 4.203 4.233 -0.030 RESID 29 (F): C 176.614 176.614 177.512 -0.898 RESID 29 (F): CA 60.964 60.964 60.223 0.741 RESID 29 (F): CB 39.752 39.752 38.936 0.816 RESID 29 (F): H 7.748 7.748 7.540 0.208 RESID 30 (Y): N 115.975 115.975 119.677 -3.702 RESID 30 (Y): HA 4.322 4.322 4.194 0.128 RESID 30 (Y): C 175.553 175.553 175.855 -0.302 RESID 30 (Y): CA 59.598 59.598 60.051 -0.453 RESID 30 (Y): CB 39.763 39.763 39.653 0.110 RESID 30 (Y): H 7.985 7.985 7.746 0.239 RESID 31 (L): N 120.780 120.780 119.334 1.446 RESID 31 (L): HA 4.427 4.427 4.628 -0.201 RESID 31 (L): CA 54.665 54.665 52.188 2.477 RESID 31 (L): CB 42.388 42.388 43.633 -1.245 RESID 31 (L): H 7.643 7.643 7.593 0.050 RESID 34 (E): C 176.271 176.271 175.928 0.343 RESID 34 (E): CA 57.590 57.590 56.572 1.018 RESID 35 (C): N 116.430 116.430 119.092 -2.662 RESID 35 (C): HA 4.367 4.367 4.594 -0.227 RESID 35 (C): C 175.198 175.198 175.138 0.060 RESID 35 (C): CA 60.293 60.293 59.174 1.119 RESID 35 (C): CB 28.130 28.130 27.862 0.268 RESID 35 (C): H 7.970 7.970 8.241 -0.271 RESID 36 (G): N 108.315 108.315 109.894 -1.579 RESID 36 (G): C 174.610 174.610 175.184 -0.574 RESID 36 (G): CA 46.004 46.004 45.215 0.790 RESID 36 (G): H 8.120 8.120 8.174 -0.054 RESID 37 (E): N 121.347 121.347 118.469 2.878 RESID 37 (E): HA 4.047 4.047 4.000 0.047 RESID 37 (E): C 177.338 177.338 178.065 -0.727 RESID 37 (E): CA 58.507 58.507 58.679 -0.173 RESID 37 (E): CB 29.570 29.570 29.487 0.083 RESID 37 (E): H 8.423 8.423 8.613 -0.190 RESID 38 (K): N 123.788 123.788 120.592 3.196 RESID 38 (K): HA 4.196 4.196 3.983 0.213 RESID 38 (K): C 177.976 177.976 178.572 -0.596 RESID 38 (K): CA 58.273 58.273 58.727 -0.454 RESID 38 (K): CB 31.649 31.649 31.623 0.025 RESID 38 (K): H 8.211 8.211 8.123 0.088 RESID 39 (I): N 115.675 115.675 118.295 -2.620 RESID 39 (I): HA 3.608 3.608 3.729 -0.121 RESID 39 (I): C 177.204 177.204 178.211 -1.007 RESID 39 (I): CA 65.501 65.501 64.812 0.689 RESID 39 (I): H 7.933 7.933 7.763 0.170 RESID 40 (T): N 117.411 117.411 116.889 0.522 RESID 40 (T): HA 3.844 3.844 3.983 -0.139 RESID 40 (T): C 175.983 175.983 176.611 -0.628 RESID 40 (T): CA 67.360 67.360 66.897 0.463 RESID 40 (T): H 8.362 8.362 7.425 0.937 RESID 41 (L): N 123.059 123.059 122.263 0.796 RESID 41 (L): HA 4.016 4.016 4.149 -0.133 RESID 41 (L): C 178.914 178.914 178.646 0.268 RESID 41 (L): CA 58.366 58.366 57.597 0.769 RESID 41 (L): CB 42.050 42.050 41.354 0.696 RESID 41 (L): H 8.282 8.282 8.048 0.234 RESID 42 (C): N 118.762 118.762 119.000 -0.238 RESID 42 (C): HA 3.936 3.936 3.948 -0.012 RESID 42 (C): C 176.607 176.607 176.737 -0.130 RESID 42 (C): CA 64.317 64.317 63.836 0.481 RESID 42 (C): CB 26.919 26.919 27.405 -0.486 RESID 42 (C): H 8.195 8.195 8.480 -0.285 RESID 43 (I): N 117.589 117.589 119.725 -2.136 RESID 43 (I): HA 3.607 3.607 3.674 -0.067 RESID 43 (I): C 177.323 177.323 177.637 -0.314 RESID 43 (I): CA 65.249 65.249 65.000 0.249 RESID 43 (I): CB 38.038 38.038 37.779 0.259 RESID 43 (I): H 8.428 8.428 7.484 0.944 RESID 44 (S): N 115.950 115.950 116.155 -0.205 RESID 44 (S): HA 4.012 4.012 4.132 -0.120 RESID 44 (S): C 176.965 176.965 176.690 0.275 RESID 44 (S): CA 63.575 63.575 62.233 1.341 RESID 44 (S): H 7.984 7.984 7.731 0.253 RESID 45 (V): N 123.544 123.544 120.757 2.787 RESID 45 (V): HA 3.548 3.548 3.709 -0.161 RESID 45 (V): C 177.139 177.139 177.977 -0.838 RESID 45 (V): CA 67.233 67.233 66.600 0.633 RESID 45 (V): CB 31.642 31.642 31.352 0.290 RESID 45 (V): H 8.280 8.280 8.133 0.147 RESID 46 (L): N 119.883 119.883 120.160 -0.277 RESID 46 (L): HA 3.943 3.943 3.982 -0.039 RESID 46 (L): C 180.125 180.125 179.442 0.683 RESID 46 (L): CA 58.600 58.600 57.842 0.758 RESID 46 (L): CB 42.012 42.012 41.550 0.462 RESID 46 (L): H 8.117 8.117 7.343 0.774 RESID 47 (L): N 120.193 120.193 120.332 -0.139 RESID 47 (L): HA 4.004 4.004 3.844 0.160 RESID 47 (L): C 178.370 178.370 178.938 -0.568 RESID 47 (L): CA 58.426 58.426 58.888 -0.462 RESID 47 (L): CB 42.055 42.055 41.877 0.178 RESID 47 (L): H 8.933 8.933 8.036 0.897 RESID 48 (S): N 115.861 115.861 114.185 1.676 RESID 48 (S): HA 4.013 4.013 4.211 -0.198 RESID 48 (S): C 175.642 175.642 176.722 -1.080 RESID 48 (S): CA 63.571 63.571 61.867 1.704 RESID 48 (S): CB 62.879 62.879 63.162 -0.283 RESID 48 (S): H 7.996 7.996 7.602 0.394 RESID 49 (L): N 120.673 120.673 122.317 -1.644 RESID 49 (L): HA 4.035 4.035 4.086 -0.051 RESID 49 (L): C 178.229 178.229 178.409 -0.180 RESID 49 (L): CA 58.283 58.283 58.288 -0.005 RESID 49 (L): CB 41.946 41.946 42.110 -0.164 RESID 49 (L): H 8.352 8.352 8.527 -0.175 RESID 50 (T): N 115.582 115.582 114.464 1.118 RESID 50 (T): HA 3.672 3.672 4.099 -0.427 RESID 50 (T): C 175.877 175.877 176.825 -0.948 RESID 50 (T): CA 68.628 68.628 66.499 2.129 RESID 50 (T): H 7.937 7.937 8.269 -0.332 RESID 51 (V): N 119.774 119.774 122.715 -2.941 RESID 51 (V): HA 3.498 3.498 3.732 -0.234 RESID 51 (V): C 177.162 177.162 177.478 -0.316 RESID 51 (V): CA 67.585 67.585 66.728 0.857 RESID 51 (V): CB 31.521 31.521 31.916 -0.395 RESID 51 (V): H 8.115 8.115 7.648 0.467 RESID 52 (F): N 118.808 118.808 119.787 -0.979 RESID 52 (F): HA 4.122 4.122 4.275 -0.153 RESID 52 (F): C 176.697 176.697 177.240 -0.543 RESID 52 (F): CA 61.771 61.771 60.869 0.902 RESID 52 (F): CB 39.262 39.262 39.498 -0.236 RESID 52 (F): H 8.256 8.256 8.478 -0.222 RESID 53 (L): N 117.267 117.267 121.082 -3.815 RESID 53 (L): HA 3.893 3.893 4.154 -0.261 RESID 53 (L): C 179.319 179.319 178.127 1.192 RESID 53 (L): CA 57.985 57.985 58.253 -0.268 RESID 53 (L): CB 41.827 41.827 41.577 0.250 RESID 53 (L): H 8.443 8.443 8.062 0.381 RESID 54 (L): N 119.762 119.762 119.314 0.448 RESID 54 (L): HA 4.054 4.054 4.085 -0.031 RESID 54 (L): C 178.827 178.827 178.900 -0.073 RESID 54 (L): CA 58.105 58.105 58.028 0.077 RESID 54 (L): CB 41.947 41.947 41.959 -0.012 RESID 54 (L): H 8.205 8.205 7.468 0.737 RESID 55 (L): N 118.585 118.585 118.972 -0.387 RESID 55 (L): HA 4.077 4.077 4.083 -0.006 RESID 55 (L): C 178.909 178.909 178.781 0.128 RESID 55 (L): CA 58.108 58.108 57.811 0.297 RESID 55 (L): CB 41.979 41.979 41.730 0.249 RESID 55 (L): H 8.179 8.179 7.465 0.714 RESID 56 (I): N 116.079 116.079 115.548 0.531 RESID 56 (I): HA 3.729 3.729 4.109 -0.380 RESID 56 (I): C 176.988 176.988 177.719 -0.731 RESID 56 (I): CA 64.257 64.257 62.725 1.532 RESID 56 (I): CB 37.417 37.417 36.917 0.500 RESID 56 (I): H 8.040 8.040 7.421 0.619 RESID 57 (T): N 110.105 110.105 111.295 -1.190 RESID 57 (T): HA 4.015 4.015 4.301 -0.286 RESID 57 (T): C 175.435 175.435 175.985 -0.550 RESID 57 (T): CA 65.067 65.067 64.915 0.152 RESID 57 (T): CB 69.179 69.179 69.025 0.154 RESID 57 (T): H 7.655 7.655 7.987 -0.332 RESID 58 (E): N 117.313 117.313 121.196 -3.883 RESID 58 (E): HA 4.333 4.333 4.270 0.063 RESID 58 (E): C 176.940 176.940 178.172 -1.232 RESID 58 (E): CA 57.068 57.068 57.668 -0.600 RESID 58 (E): CB 29.396 29.396 29.687 -0.291 RESID 58 (E): H 7.521 7.521 8.294 -0.773 RESID 59 (I): N 114.870 114.870 114.328 0.542 RESID 59 (I): HA 4.089 4.089 4.097 -0.008 RESID 59 (I): C 175.456 175.456 176.086 -0.630 RESID 59 (I): CA 62.434 62.434 62.081 0.353 RESID 59 (I): CB 38.657 38.657 39.090 -0.433 RESID 59 (I): H 7.579 7.579 7.379 0.200 RESID 60 (I): N 119.354 119.354 118.623 0.731 RESID 60 (I): HA 4.304 4.304 3.868 0.436 RESID 60 (I): CA 59.617 59.617 61.476 -1.859 RESID 60 (I): CB 38.862 38.862 36.729 2.133 RESID 60 (I): H 7.629 7.629 7.583 0.046 RESID 61 (P): HA 4.400 4.400 4.386 0.014 RESID 61 (P): C 177.144 177.144 176.548 0.596 RESID 61 (P): CA 63.808 63.808 63.864 -0.056 RESID 61 (P): CB 31.882 31.882 32.505 -0.623 RESID 62 (S): N 114.474 114.474 112.913 1.561 RESID 62 (S): HA 4.434 4.434 4.524 -0.090 RESID 62 (S): C 175.161 175.161 173.125 2.036 RESID 62 (S): CA 59.047 59.047 58.678 0.369 RESID 62 (S): CB 63.704 63.704 63.724 -0.020 RESID 62 (S): H 8.186 8.186 7.771 0.415 RESID 63 (T): N 113.573 113.573 117.108 -3.535 RESID 63 (T): HA 4.319 4.319 4.534 -0.215 RESID 63 (T): C 174.834 174.834 174.079 0.755 RESID 63 (T): CA 62.377 62.377 61.898 0.479 RESID 63 (T): CB 69.422 69.422 68.811 0.611 RESID 63 (T): H 7.963 7.963 8.428 -0.465 RESID 64 (S): N 116.598 116.598 116.256 0.342 RESID 64 (S): HA 4.428 4.428 4.778 -0.350 RESID 64 (S): C 174.618 174.618 174.668 -0.050 RESID 64 (S): CA 59.045 59.045 57.190 1.855 RESID 64 (S): CB 63.700 63.700 65.191 -1.491 RESID 64 (S): H 8.052 8.052 7.802 0.250 RESID 65 (S): N 116.673 116.673 116.478 0.195 RESID 65 (S): HA 4.432 4.432 4.275 0.157 RESID 65 (S): C 174.335 174.335 175.691 -1.356 RESID 65 (S): CA 58.927 58.927 60.929 -2.002 RESID 65 (S): CB 63.621 63.621 63.214 0.407 RESID 65 (S): H 8.114 8.114 8.462 -0.348 RESID 66 (V): N 119.054 119.054 116.813 2.241 RESID 66 (V): HA 4.170 4.170 4.245 -0.075 RESID 66 (V): C 175.278 175.278 175.104 0.174 RESID 66 (V): CA 62.062 62.062 61.745 0.317 RESID 66 (V): CB 32.629 32.629 32.155 0.474 RESID 66 (V): H 7.740 7.740 7.685 0.055 RESID 67 (S): N 118.882 118.882 113.977 4.905 RESID 67 (S): HA 4.704 4.704 4.288 0.416 RESID 67 (S): CA 56.715 56.715 58.172 -1.457 RESID 67 (S): CB 63.624 63.624 63.028 0.596 RESID 67 (S): H 8.060 8.060 8.318 -0.258 RESID 68 (P): HA 4.400 4.400 4.348 0.052 RESID 68 (P): C 176.925 176.925 175.918 1.007 RESID 68 (P): CA 63.748 63.748 62.985 0.763 RESID 68 (P): CB 32.005 32.005 31.595 0.410 RESID 69 (S): N 114.930 114.930 119.698 -4.768 RESID 69 (S): HA 4.422 4.422 4.700 -0.278 RESID 69 (S): C 175.617 175.617 174.626 0.991 RESID 69 (S): CA 58.697 58.697 57.183 1.514 RESID 69 (S): CB 63.804 63.804 65.185 -1.381 RESID 69 (S): H 8.205 8.205 8.239 -0.034 RESID 70 (I): N 120.840 120.840 126.787 -5.947 RESID 70 (I): HA 3.992 3.992 4.040 -0.048 RESID 70 (I): C 177.524 177.524 176.659 0.865 RESID 70 (I): CA 64.335 64.335 61.883 2.452 RESID 70 (I): CB 37.460 37.460 38.124 -0.664 RESID 70 (I): H 8.283 8.283 8.928 -0.645 RESID 71 (G): N 107.823 107.823 107.927 -0.104 RESID 71 (G): C 175.296 175.296 176.103 -0.807 RESID 71 (G): CA 47.455 47.455 47.220 0.235 RESID 71 (G): H 8.557 8.557 8.802 -0.245 RESID 72 (E): N 120.835 120.835 120.477 0.358 RESID 72 (E): HA 3.847 3.847 4.233 -0.386 RESID 72 (E): C 178.198 178.198 178.235 -0.037 RESID 72 (E): CA 60.117 60.117 58.136 1.981 RESID 72 (E): CB 29.393 29.393 29.717 -0.324 RESID 72 (E): H 7.922 7.922 7.804 0.118 RESID 73 (Y): N 117.375 117.375 122.372 -4.997 RESID 73 (Y): HA 4.162 4.162 4.326 -0.164 RESID 73 (Y): C 179.912 179.912 177.183 2.729 RESID 73 (Y): CA 62.155 62.155 61.146 1.009 RESID 73 (Y): CB 38.766 38.766 38.857 -0.091 RESID 73 (Y): H 8.062 8.062 7.783 0.279 RESID 74 (L): N 121.493 121.493 120.047 1.446 RESID 74 (L): HA 4.049 4.049 4.017 0.032 RESID 74 (L): C 178.063 178.063 178.890 -0.827 RESID 74 (L): CA 58.495 58.495 57.220 1.275 RESID 74 (L): CB 41.847 41.847 42.138 -0.291 RESID 74 (L): H 8.552 8.552 8.883 -0.331 RESID 75 (L): N 120.375 120.375 119.796 0.579 RESID 75 (L): HA 4.040 4.040 4.152 -0.112 RESID 75 (L): C 178.515 178.515 178.979 -0.464 RESID 75 (L): CA 58.638 58.638 57.683 0.955 RESID 75 (L): CB 42.039 42.039 41.220 0.819 RESID 75 (L): H 8.276 8.276 7.578 0.698 RESID 76 (F): N 116.626 116.626 119.024 -2.398 RESID 76 (F): HA 4.079 4.079 4.173 -0.094 RESID 76 (F): C 177.399 177.399 177.870 -0.471 RESID 76 (F): CA 61.734 61.734 62.238 -0.504 RESID 76 (F): CB 38.741 38.741 38.706 0.035 RESID 76 (F): H 8.454 8.454 8.195 0.259 RESID 77 (T): N 116.080 116.080 112.935 3.145 RESID 77 (T): HA 3.687 3.687 3.818 -0.131 RESID 77 (T): C 176.018 176.018 176.865 -0.847 RESID 77 (T): CA 68.640 68.640 66.256 2.384 RESID 77 (T): H 8.224 8.224 8.204 0.020 RESID 78 (M): N 119.394 119.394 121.201 -1.807 RESID 78 (M): HA 4.129 4.129 4.056 0.073 RESID 78 (M): C 179.608 179.608 178.356 1.252 RESID 78 (M): CA 58.831 58.831 59.513 -0.682 RESID 78 (M): CB 31.590 31.590 32.592 -1.002 RESID 78 (M): H 8.372 8.372 7.440 0.932 RESID 79 (I): N 121.819 121.819 118.847 2.972 RESID 79 (I): HA 3.550 3.550 3.703 -0.153 RESID 79 (I): C 176.426 176.426 177.547 -1.121 RESID 79 (I): CA 65.876 65.876 64.582 1.294 RESID 79 (I): CB 37.673 37.673 37.714 -0.041 RESID 79 (I): H 8.391 8.391 7.668 0.723 RESID 80 (F): N 119.916 119.916 121.240 -1.324 RESID 80 (F): HA 4.053 4.053 4.062 -0.009 RESID 80 (F): C 178.568 178.568 177.396 1.172 RESID 80 (F): CA 62.307 62.307 62.281 0.026 RESID 80 (F): CB 38.774 38.774 39.470 -0.696 RESID 80 (F): H 8.479 8.479 8.196 0.283 RESID 81 (V): N 120.191 120.191 114.946 5.245 RESID 81 (V): HA 3.453 3.453 3.739 -0.286 RESID 81 (V): C 178.225 178.225 177.656 0.569 RESID 81 (V): CA 67.408 67.408 66.638 0.770 RESID 81 (V): CB 31.556 31.556 30.964 0.592 RESID 81 (V): H 8.928 8.928 8.697 0.231 RESID 82 (T): N 115.930 115.930 118.233 -2.303 RESID 82 (T): HA 3.636 3.636 3.954 -0.318 RESID 82 (T): C 176.420 176.420 176.792 -0.372 RESID 82 (T): CA 68.570 68.570 66.966 1.604 RESID 82 (T): CB 68.202 68.202 68.713 -0.511 RESID 82 (T): H 7.969 7.969 7.354 0.615 RESID 83 (L): N 119.780 119.780 120.202 -0.422 RESID 83 (L): HA 3.847 3.847 3.895 -0.048 RESID 83 (L): C 178.214 178.214 178.544 -0.330 RESID 83 (L): CA 58.237 58.237 57.483 0.754 RESID 83 (L): CB 41.791 41.791 41.153 0.638 RESID 83 (L): H 8.483 8.483 7.579 0.904 RESID 84 (S): N 114.559 114.559 116.164 -1.605 RESID 84 (S): HA 4.099 4.099 4.054 0.045 RESID 84 (S): C 176.799 176.799 176.711 0.088 RESID 84 (S): CA 63.609 63.609 62.122 1.487 RESID 84 (S): CB 63.110 63.110 63.095 0.015 RESID 84 (S): H 8.023 8.023 7.593 0.430 RESID 85 (I): N 123.962 123.962 121.652 2.310 RESID 85 (I): HA 3.604 3.604 3.833 -0.229 RESID 85 (I): C 177.487 177.487 177.991 -0.504 RESID 85 (I): CA 65.759 65.759 65.195 0.564 RESID 85 (I): CB 37.887 37.887 38.062 -0.175 RESID 85 (I): H 8.054 8.054 8.208 -0.154 RESID 86 (V): N 118.744 118.744 120.695 -1.951 RESID 86 (V): HA 3.519 3.519 3.782 -0.263 RESID 86 (V): C 177.557 177.557 177.620 -0.063 RESID 86 (V): CA 67.535 67.535 66.566 0.969 RESID 86 (V): CB 31.466 31.466 31.856 -0.390 RESID 86 (V): H 8.158 8.158 7.335 0.823 RESID 87 (I): N 117.206 117.206 119.232 -2.026 RESID 87 (I): HA 3.604 3.604 3.630 -0.026 RESID 87 (I): C 177.283 177.283 178.189 -0.906 RESID 87 (I): CA 65.676 65.676 63.608 2.068 RESID 87 (I): CB 37.589 37.589 36.302 1.287 RESID 87 (I): H 8.459 8.459 8.552 -0.093 RESID 88 (T): N 116.158 116.158 116.557 -0.399 RESID 88 (T): HA 3.672 3.672 4.073 -0.401 RESID 88 (T): C 175.485 175.485 176.844 -1.359 RESID 88 (T): CA 68.549 68.549 67.272 1.277 RESID 88 (T): CB 68.127 68.127 68.429 -0.302 RESID 88 (T): H 7.776 7.776 8.329 -0.553 RESID 89 (V): N 117.985 117.985 121.080 -3.095 RESID 89 (V): HA 3.543 3.543 3.886 -0.343 RESID 89 (V): C 177.393 177.393 177.704 -0.311 RESID 89 (V): CA 66.590 66.590 65.316 1.274 RESID 89 (V): CB 31.778 31.778 31.753 0.025 RESID 89 (V): H 8.206 8.206 7.527 0.679 RESID 90 (F): N 116.709 116.709 120.138 -3.429 RESID 90 (F): HA 4.378 4.378 4.239 0.139 RESID 90 (F): C 177.305 177.305 177.597 -0.292 RESID 90 (F): CA 61.119 61.119 61.557 -0.438 RESID 90 (F): CB 39.385 39.385 38.362 1.022 RESID 90 (F): H 7.956 7.956 7.815 0.141 RESID 91 (V): N 116.565 116.565 119.490 -2.925 RESID 91 (V): HA 3.835 3.835 3.499 0.336 RESID 91 (V): C 176.927 176.927 176.937 -0.010 RESID 91 (V): CA 65.347 65.347 65.297 0.050 RESID 91 (V): CB 31.867 31.867 31.856 0.011 RESID 91 (V): H 8.239 8.239 7.582 0.657 RESID 92 (L): N 117.443 117.443 116.221 1.222 RESID 92 (L): HA 4.194 4.194 4.229 -0.035 RESID 92 (L): C 177.180 177.180 177.649 -0.469 RESID 92 (L): CA 56.184 56.184 56.165 0.019 RESID 92 (L): CB 41.944 41.944 42.067 -0.123 RESID 92 (L): H 7.967 7.967 7.525 0.442 RESID 93 (N): N 116.705 116.705 116.789 -0.084 RESID 93 (N): HA 4.647 4.647 4.642 0.005 RESID 93 (N): C 175.129 175.129 175.213 -0.084 RESID 93 (N): CA 53.854 53.854 54.796 -0.942 RESID 93 (N): CB 39.395 39.395 40.562 -1.167 RESID 93 (N): H 7.683 7.683 7.811 -0.128 RESID 94 (V): N 118.224 118.224 116.241 1.983 RESID 94 (V): HA 3.961 3.961 4.148 -0.187 RESID 94 (V): C 175.600 175.600 173.431 2.169 RESID 94 (V): CA 62.825 62.825 61.684 1.141 RESID 94 (V): CB 32.214 32.214 34.717 -2.502 RESID 94 (V): H 7.627 7.627 8.251 -0.624 RESID 95 (H): N 120.999 120.999 123.309 -2.310 RESID 95 (H): HA 4.593 4.593 4.512 0.081 RESID 95 (H): C 174.146 174.146 174.146 0.000 RESID 95 (H): CA 55.666 55.666 55.891 -0.225 RESID 95 (H): CB 29.736 29.736 31.867 -2.131 RESID 95 (H): H 8.263 8.263 8.446 -0.183 RESID 96 (H): N 122.740 122.740 121.058 1.682 RESID 96 (H): HA 4.633 4.633 4.815 -0.182 RESID 96 (H): CA 55.895 55.895 55.336 0.559 RESID 96 (H): CB 29.750 29.750 30.096 -0.346 RESID 96 (H): H 8.298 8.298 7.776 0.522 RESID 97 (R): N 118.503 118.503 123.611 -5.108 RESID 97 (R): HA 4.312 4.312 4.317 -0.005 RESID 97 (R): C 175.776 175.776 175.718 0.058 RESID 97 (R): CA 56.225 56.225 56.946 -0.721 RESID 97 (R): CB 30.912 30.912 30.732 0.180 RESID 97 (R): H 8.250 8.250 7.803 0.447 RESID 98 (S): N 118.482 118.482 116.232 2.250 RESID 98 (S): HA 4.722 4.722 4.727 -0.005 RESID 98 (S): CA 56.547 56.547 57.313 -0.766 RESID 98 (S): CB 63.624 63.624 65.217 -1.593 RESID 98 (S): H 8.254 8.254 8.167 0.087 RESID 99 (P): HA 4.403 4.403 4.529 -0.126 RESID 99 (P): C 176.899 176.899 176.881 0.018 RESID 99 (P): CA 63.701 63.701 64.315 -0.614 RESID 99 (P): CB 31.949 31.949 32.658 -0.709 RESID 100 (E): N 120.187 120.187 114.677 5.510 RESID 100 (E): HA 4.288 4.288 4.318 -0.030 RESID 100 (E): C 176.593 176.593 175.274 1.319 RESID 100 (E): CA 56.722 56.722 56.650 0.072 RESID 100 (E): CB 29.999 29.999 30.591 -0.592 RESID 100 (E): H 8.401 8.401 8.238 0.163 RESID 101 (T): N 113.968 113.968 113.597 0.371 RESID 101 (T): HA 4.286 4.286 4.430 -0.144 RESID 101 (T): C 174.525 174.525 174.200 0.325 RESID 101 (T): CA 61.956 61.956 61.038 0.918 RESID 101 (T): CB 69.697 69.697 70.067 -0.370 RESID 101 (T): H 7.945 7.945 7.674 0.271 RESID 102 (H): N 120.322 120.322 124.745 -4.423 RESID 102 (H): HA 4.741 4.741 4.572 0.169 RESID 102 (H): C 174.783 174.783 175.803 -1.020 RESID 102 (H): CA 55.701 55.701 56.956 -1.255 RESID 102 (H): CB 29.093 29.093 30.085 -0.992 RESID 102 (H): H 8.455 8.455 8.372 0.083 RESID 103 (T): N 114.282 114.282 117.590 -3.308 RESID 103 (T): HA 4.352 4.352 4.522 -0.170 RESID 103 (T): C 175.104 175.104 175.431 -0.327 RESID 103 (T): CA 62.057 62.057 60.388 1.669 RESID 103 (T): CB 69.966 69.966 69.803 0.163 RESID 103 (T): H 8.069 8.069 8.425 -0.356 RESID 104 (G): N 111.159 111.159 108.185 2.974 RESID 104 (G): C 174.776 174.776 174.891 -0.115 RESID 104 (G): CA 45.588 45.588 44.858 0.730 RESID 104 (G): H 8.393 8.393 8.162 0.231 RESID 105 (G): N 108.657 108.657 107.830 0.827 RESID 105 (G): C 174.957 174.957 174.548 0.409 RESID 105 (G): CA 45.612 45.612 44.448 1.164 RESID 105 (G): H 8.275 8.275 8.267 0.008 RESID 106 (G): N 108.870 108.870 107.465 1.405 RESID 106 (G): C 174.877 174.877 174.215 0.662 RESID 106 (G): CA 45.665 45.665 44.499 1.166 RESID 106 (G): H 8.357 8.357 8.321 0.036 RESID 107 (G): N 108.476 108.476 109.210 -0.734 RESID 107 (G): C 174.877 174.877 174.638 0.239 RESID 107 (G): CA 45.696 45.696 45.381 0.315 RESID 107 (G): H 8.330 8.330 8.154 0.176 RESID 108 (G): N 108.486 108.486 109.662 -1.176 RESID 108 (G): C 175.345 175.345 175.177 0.168 RESID 108 (G): CA 45.763 45.763 45.059 0.704 RESID 108 (G): H 8.328 8.328 8.316 0.012 RESID 109 (I): N 120.433 120.433 119.678 0.755 RESID 109 (I): HA 3.968 3.968 3.953 0.015 RESID 109 (I): C 176.127 176.127 177.196 -1.069 RESID 109 (I): CA 62.735 62.735 63.296 -0.561 RESID 109 (I): CB 38.125 38.125 38.069 0.056 RESID 109 (I): H 8.192 8.192 8.070 0.122 RESID 110 (D): N 121.148 121.148 120.706 0.442 RESID 110 (D): HA 4.306 4.306 4.616 -0.310 RESID 110 (D): C 177.651 177.651 178.137 -0.486 RESID 110 (D): CA 56.776 56.776 58.119 -1.343 RESID 110 (D): CB 41.097 41.097 40.136 0.961 RESID 110 (D): H 8.427 8.427 8.533 -0.106 RESID 111 (R): N 119.228 119.228 119.620 -0.392 RESID 111 (R): HA 3.996 3.996 4.239 -0.243 RESID 111 (R): C 177.786 177.786 178.833 -1.047 RESID 111 (R): CA 58.942 58.942 58.980 -0.038 RESID 111 (R): CB 30.196 30.196 29.911 0.285 RESID 111 (R): H 7.850 7.850 8.463 -0.613 RESID 112 (I): N 118.000 118.000 119.789 -1.789 RESID 112 (I): HA 3.813 3.813 4.098 -0.285 RESID 112 (I): C 177.496 177.496 177.952 -0.456 RESID 112 (I): CA 64.812 64.812 62.242 2.570 RESID 112 (I): CB 37.727 37.727 36.859 0.868 RESID 112 (I): H 7.764 7.764 7.774 -0.010 RESID 113 (F): N 118.367 118.367 122.083 -3.716 RESID 113 (F): HA 4.255 4.255 4.250 0.005 RESID 113 (F): C 177.218 177.218 177.362 -0.144 RESID 113 (F): CA 61.433 61.433 62.403 -0.970 RESID 113 (F): CB 38.807 38.807 39.159 -0.352 RESID 113 (F): H 7.963 7.963 8.001 -0.038 RESID 114 (L): N 118.921 118.921 117.244 1.677 RESID 114 (L): HA 3.997 3.997 3.954 0.043 RESID 114 (L): C 178.297 178.297 178.460 -0.163 RESID 114 (L): CA 58.611 58.611 58.186 0.425 RESID 114 (L): CB 41.952 41.952 41.278 0.674 RESID 114 (L): H 7.939 7.939 7.957 -0.018 RESID 115 (W): N 117.464 117.464 119.452 -1.988 RESID 115 (W): HA 4.374 4.374 4.373 0.001 RESID 115 (W): C 178.572 178.572 178.242 0.330 RESID 115 (W): CA 60.922 60.922 59.775 1.147 RESID 115 (W): CB 28.507 28.507 29.772 -1.265 RESID 115 (W): H 7.969 7.969 7.615 0.354 RESID 116 (M): N 117.069 117.069 118.958 -1.889 RESID 116 (M): HA 4.065 4.065 4.208 -0.143 RESID 116 (M): C 177.425 177.425 178.170 -0.745 RESID 116 (M): CA 59.289 59.289 59.170 0.119 RESID 116 (M): CB 31.692 31.692 32.532 -0.840 RESID 116 (M): H 8.465 8.465 7.714 0.751 RESID 117 (F): N 118.755 118.755 117.590 1.165 RESID 117 (F): HA 4.099 4.099 4.051 0.048 RESID 117 (F): C 177.965 177.965 178.290 -0.325 RESID 117 (F): CA 61.708 61.708 62.200 -0.492 RESID 117 (F): CB 39.185 39.185 38.265 0.920 RESID 117 (F): H 8.418 8.418 7.833 0.585 RESID 118 (I): N 119.133 119.133 115.225 3.908 RESID 118 (I): HA 3.344 3.344 3.921 -0.577 RESID 118 (I): C 177.244 177.244 177.420 -0.176 RESID 118 (I): CA 65.825 65.825 63.909 1.916 RESID 118 (I): CB 37.548 37.548 37.899 -0.351 RESID 118 (I): H 8.266 8.266 7.671 0.595 RESID 119 (I): N 118.846 118.846 121.551 -2.705 RESID 119 (I): HA 3.572 3.572 3.880 -0.308 RESID 119 (I): C 177.523 177.523 177.597 -0.074 RESID 119 (I): CA 65.889 65.889 65.239 0.650 RESID 119 (I): CB 37.564 37.564 38.283 -0.719 RESID 119 (I): H 8.308 8.308 7.341 0.967 RESID 120 (V): N 119.228 119.228 117.364 1.864 RESID 120 (V): HA 3.508 3.508 3.765 -0.257 RESID 120 (V): C 177.651 177.651 177.114 0.537 RESID 120 (V): CA 67.601 67.601 66.124 1.477 RESID 120 (V): CB 31.406 31.406 31.223 0.183 RESID 120 (V): H 8.399 8.399 7.845 0.554 RESID 121 (C): N 117.151 117.151 119.389 -2.238 RESID 121 (C): HA 3.903 3.903 4.096 -0.193 RESID 121 (C): C 177.719 177.719 176.978 0.741 RESID 121 (C): CA 64.298 64.298 64.021 0.277 RESID 121 (C): CB 26.677 26.677 27.377 -0.700 RESID 121 (C): H 8.008 8.008 7.437 0.571 RESID 122 (L): N 121.402 121.402 119.417 1.985 RESID 122 (L): HA 3.983 3.983 4.191 -0.208 RESID 122 (L): C 178.282 178.282 178.926 -0.644 RESID 122 (L): CA 58.545 58.545 57.394 1.151 RESID 122 (L): CB 41.966 41.966 41.205 0.762 RESID 122 (L): H 8.417 8.417 7.710 0.707 RESID 123 (L): N 118.543 118.543 121.141 -2.598 RESID 123 (L): HA 3.920 3.920 4.134 -0.214 RESID 123 (L): C 179.028 179.028 178.615 0.413 RESID 123 (L): CA 58.117 58.117 58.292 -0.175 RESID 123 (L): CB 42.056 42.056 41.104 0.952 RESID 123 (L): H 8.590 8.590 7.706 0.884 RESID 124 (G): N 104.896 104.896 106.027 -1.131 RESID 124 (G): C 173.932 173.932 175.891 -1.959 RESID 124 (G): CA 47.227 47.227 47.598 -0.371 RESID 124 (G): H 8.601 8.601 8.571 0.030 RESID 125 (T): N 115.403 115.403 118.904 -3.501 RESID 125 (T): HA 3.686 3.686 3.790 -0.104 RESID 125 (T): C 176.407 176.407 176.735 -0.328 RESID 125 (T): CA 67.565 67.565 66.926 0.639 RESID 125 (T): CB 68.143 68.143 68.705 -0.562 RESID 125 (T): H 7.734 7.734 7.441 0.293 RESID 126 (V): N 119.056 119.056 120.998 -1.942 RESID 126 (V): HA 3.539 3.539 3.598 -0.059 RESID 126 (V): C 177.628 177.628 178.264 -0.636 RESID 126 (V): CA 66.601 66.601 66.850 -0.249 RESID 126 (V): CB 31.494 31.494 31.425 0.068 RESID 126 (V): H 8.015 8.015 7.570 0.445 RESID 127 (G): N 104.644 104.644 107.411 -2.767 RESID 127 (G): C 173.933 173.933 176.053 -2.120 RESID 127 (G): CA 47.281 47.281 47.250 0.031 RESID 127 (G): H 8.248 8.248 8.499 -0.251 RESID 128 (L): N 117.354 117.354 122.318 -4.964 RESID 128 (L): HA 4.012 4.012 4.048 -0.036 RESID 128 (L): C 177.443 177.443 178.345 -0.902 RESID 128 (L): CA 56.626 56.626 57.292 -0.666 RESID 128 (L): CB 42.260 42.260 41.706 0.554 RESID 128 (L): H 7.568 7.568 7.888 -0.320 RESID 129 (F): N 113.971 113.971 117.054 -3.083 RESID 129 (F): HA 4.458 4.458 4.318 0.140 RESID 129 (F): C 176.216 176.216 176.032 0.184 RESID 129 (F): CA 58.385 58.385 60.664 -2.279 RESID 129 (F): CB 39.719 39.719 39.890 -0.171 RESID 129 (F): H 7.639 7.639 7.642 -0.003 RESID 130 (L): N 117.752 117.752 118.547 -0.795 RESID 130 (L): HA 4.433 4.433 4.767 -0.334 RESID 130 (L): CA 54.156 54.156 52.127 2.029 RESID 130 (L): H 8.099 8.099 7.164 0.935 RESID 131 (P): HA 4.450 4.450 4.958 -0.508 RESID 131 (P): CA 63.899 63.899 61.516 2.383 RESID 132 (P): HA 4.262 4.262 4.429 -0.167 RESID 132 (P): C 177.616 177.616 178.247 -0.631 RESID 132 (P): CA 64.980 64.980 65.071 -0.091 RESID 132 (P): CB 31.625 31.625 32.251 -0.626 RESID 133 (W): N 115.508 115.508 119.263 -3.755 RESID 133 (W): HA 4.592 4.592 4.491 0.101 RESID 133 (W): C 176.842 176.842 176.161 0.681 RESID 133 (W): CA 57.283 57.283 59.260 -1.977 RESID 133 (W): CB 28.596 28.596 29.815 -1.219 RESID 133 (W): H 7.311 7.311 8.048 -0.737 RESID 134 (L): N 119.570 119.570 115.459 4.111 RESID 134 (L): HA 4.177 4.177 4.470 -0.293 RESID 134 (L): C 175.768 175.768 176.090 -0.322 RESID 134 (L): CA 55.621 55.621 53.885 1.736 RESID 134 (L): CB 42.648 42.648 41.633 1.015 RESID 134 (L): H 7.453 7.453 7.280 0.173 RESID 135 (A): N 119.004 119.004 121.897 -2.893 RESID 135 (A): HA 4.223 4.223 4.493 -0.270 RESID 135 (A): C 177.170 177.170 177.761 -0.591 RESID 135 (A): CA 52.456 52.456 52.770 -0.314 RESID 135 (A): CB 19.736 19.736 20.796 -1.060 RESID 135 (A): H 7.541 7.541 7.405 0.136 RESID 136 (G): N 105.879 105.879 108.833 -2.954 RESID 136 (G): C 173.042 173.042 173.834 -0.792 RESID 136 (G): CA 45.693 45.693 44.703 0.990 RESID 136 (G): H 7.846 7.846 8.049 -0.203 N HA C CA CB H RESID 6 (L): -0.766 -0.161 ----- 2.299 -0.414 0.236 RESID 7 (P): ----- -0.147 0.480 2.563 -0.832 ----- RESID 8 (L): 1.461 -0.097 -0.423 0.549 0.530 -0.338 RESID 9 (F): 0.022 0.021 0.829 0.215 0.482 -0.053 RESID 10 (Y): -1.077 0.347 0.305 0.803 0.447 0.256 RESID 11 (T): -1.042 -0.056 -0.587 0.666 -0.517 0.180 RESID 12 (I): -0.300 -0.160 -1.614 1.994 1.188 0.333 RESID 13 (N): -4.376 -0.123 -1.699 0.013 1.024 0.222 RESID 14 (L): -4.265 0.223 -0.197 -0.576 -0.540 0.042 RESID 15 (I): -1.763 -0.032 ----- 3.297 -0.469 0.748 RESID 17 (P): ----- -0.258 -1.222 1.301 0.002 ----- RESID 18 (C): -3.871 -0.106 0.284 1.175 0.148 -0.017 RESID 19 (L): 2.848 -0.107 -0.158 0.926 0.483 1.244 RESID 20 (L): -0.949 0.092 -0.868 0.032 0.163 0.875 RESID 21 (I): 3.286 -0.220 -0.230 0.669 0.633 -0.003 RESID 22 (S): -1.864 -0.169 0.304 1.816 -0.222 0.594 RESID 23 (C): -2.315 -0.212 1.204 2.271 -0.231 -0.461 RESID 24 (L): -3.762 0.118 -0.184 -0.166 -0.164 0.413 RESID 25 (T): 0.585 -0.310 -0.923 0.908 ----- 0.338 RESID 26 (V): -3.057 -0.018 -0.158 0.385 0.192 0.458 RESID 27 (L): -2.214 -0.006 -1.013 0.423 1.087 -0.383 RESID 28 (V): -2.661 -0.070 -1.252 -0.643 1.043 0.200 RESID 29 (F): -1.936 -0.030 -0.898 0.741 0.816 0.208 RESID 30 (Y): -3.702 0.128 -0.302 -0.453 0.110 0.239 RESID 31 (L): 1.446 -0.201 ----- 2.477 -1.245 0.050 RESID 34 (E): ----- ----- 0.343 1.018 ----- ----- RESID 35 (C): -2.662 -0.227 0.060 1.119 0.268 -0.271 RESID 36 (G): -1.579 ----- -0.574 0.790 ----- -0.054 RESID 37 (E): 2.878 0.047 -0.727 -0.173 0.083 -0.190 RESID 38 (K): 3.196 0.213 -0.596 -0.454 0.025 0.088 RESID 39 (I): -2.620 -0.121 -1.007 0.689 ----- 0.170 RESID 40 (T): 0.522 -0.139 -0.628 0.463 ----- 0.937 RESID 41 (L): 0.796 -0.133 0.268 0.769 0.696 0.234 RESID 42 (C): -0.238 -0.012 -0.130 0.481 -0.486 -0.285 RESID 43 (I): -2.136 -0.067 -0.314 0.249 0.259 0.944 RESID 44 (S): -0.205 -0.120 0.275 1.341 ----- 0.253 RESID 45 (V): 2.787 -0.161 -0.838 0.633 0.290 0.147 RESID 46 (L): -0.277 -0.039 0.683 0.758 0.462 0.774 RESID 47 (L): -0.139 0.160 -0.568 -0.462 0.178 0.897 RESID 48 (S): 1.676 -0.198 -1.080 1.704 -0.283 0.394 RESID 49 (L): -1.644 -0.051 -0.180 -0.005 -0.164 -0.175 RESID 50 (T): 1.118 -0.427 -0.948 2.129 ----- -0.332 RESID 51 (V): -2.941 -0.234 -0.316 0.857 -0.395 0.467 RESID 52 (F): -0.979 -0.153 -0.543 0.902 -0.236 -0.222 RESID 53 (L): -3.815 -0.261 1.192 -0.268 0.250 0.381 RESID 54 (L): 0.448 -0.031 -0.073 0.077 -0.012 0.737 RESID 55 (L): -0.387 -0.006 0.128 0.297 0.249 0.714 RESID 56 (I): 0.531 -0.380 -0.731 1.532 0.500 0.619 RESID 57 (T): -1.190 -0.286 -0.550 0.152 0.154 -0.332 RESID 58 (E): -3.883 0.063 -1.232 -0.600 -0.291 -0.773 RESID 59 (I): 0.542 -0.008 -0.630 0.353 -0.433 0.200 RESID 60 (I): 0.731 0.436 ----- -1.859 2.133 0.046 RESID 61 (P): ----- 0.014 0.596 -0.056 -0.623 ----- RESID 62 (S): 1.561 -0.090 2.036 0.369 -0.020 0.415 RESID 63 (T): -3.535 -0.215 0.755 0.479 0.611 -0.465 RESID 64 (S): 0.342 -0.350 -0.050 1.855 -1.491 0.250 RESID 65 (S): 0.195 0.157 -1.356 -2.002 0.407 -0.348 RESID 66 (V): 2.241 -0.075 0.174 0.317 0.474 0.055 RESID 67 (S): 4.905 0.416 ----- -1.457 0.596 -0.258 RESID 68 (P): ----- 0.052 1.007 0.763 0.410 ----- RESID 69 (S): -4.768 -0.278 0.991 1.514 -1.381 -0.034 RESID 70 (I): -5.947 -0.048 0.865 2.452 -0.664 -0.645 RESID 71 (G): -0.104 ----- -0.807 0.235 ----- -0.245 RESID 72 (E): 0.358 -0.386 -0.037 1.981 -0.324 0.118 RESID 73 (Y): -4.997 -0.164 2.729 1.009 -0.091 0.279 RESID 74 (L): 1.446 0.032 -0.827 1.275 -0.291 -0.331 RESID 75 (L): 0.579 -0.112 -0.464 0.955 0.819 0.698 RESID 76 (F): -2.398 -0.094 -0.471 -0.504 0.035 0.259 RESID 77 (T): 3.145 -0.131 -0.847 2.384 ----- 0.020 RESID 78 (M): -1.807 0.073 1.252 -0.682 -1.002 0.932 RESID 79 (I): 2.972 -0.153 -1.121 1.294 -0.041 0.723 RESID 80 (F): -1.324 -0.009 1.172 0.026 -0.696 0.283 RESID 81 (V): 5.245 -0.286 0.569 0.770 0.592 0.231 RESID 82 (T): -2.303 -0.318 -0.372 1.604 -0.511 0.615 RESID 83 (L): -0.422 -0.048 -0.330 0.754 0.638 0.904 RESID 84 (S): -1.605 0.045 0.088 1.487 0.015 0.430 RESID 85 (I): 2.310 -0.229 -0.504 0.564 -0.175 -0.154 RESID 86 (V): -1.951 -0.263 -0.063 0.969 -0.390 0.823 RESID 87 (I): -2.026 -0.026 -0.906 2.068 1.287 -0.093 RESID 88 (T): -0.399 -0.401 -1.359 1.277 -0.302 -0.553 RESID 89 (V): -3.095 -0.343 -0.311 1.274 0.025 0.679 RESID 90 (F): -3.429 0.139 -0.292 -0.438 1.022 0.141 RESID 91 (V): -2.925 0.336 -0.010 0.050 0.011 0.657 RESID 92 (L): 1.222 -0.035 -0.469 0.019 -0.123 0.442 RESID 93 (N): -0.084 0.005 -0.084 -0.942 -1.167 -0.128 RESID 94 (V): 1.983 -0.187 2.169 1.141 -2.502 -0.624 RESID 95 (H): -2.310 0.081 0.000 -0.225 -2.131 -0.183 RESID 96 (H): 1.682 -0.182 ----- 0.559 -0.346 0.522 RESID 97 (R): -5.108 -0.005 0.058 -0.721 0.180 0.447 RESID 98 (S): 2.250 -0.005 ----- -0.766 -1.593 0.087 RESID 99 (P): ----- -0.126 0.018 -0.614 -0.709 ----- RESID 100 (E): 5.510 -0.030 1.319 0.072 -0.592 0.163 RESID 101 (T): 0.371 -0.144 0.325 0.918 -0.370 0.271 RESID 102 (H): -4.423 0.169 -1.020 -1.255 -0.992 0.083 RESID 103 (T): -3.308 -0.170 -0.327 1.669 0.163 -0.356 RESID 104 (G): 2.974 ----- -0.115 0.730 ----- 0.231 RESID 105 (G): 0.827 ----- 0.409 1.164 ----- 0.008 RESID 106 (G): 1.405 ----- 0.662 1.166 ----- 0.036 RESID 107 (G): -0.734 ----- 0.239 0.315 ----- 0.176 RESID 108 (G): -1.176 ----- 0.168 0.704 ----- 0.012 RESID 109 (I): 0.755 0.015 -1.069 -0.561 0.056 0.122 RESID 110 (D): 0.442 -0.310 -0.486 -1.343 0.961 -0.106 RESID 111 (R): -0.392 -0.243 -1.047 -0.038 0.285 -0.613 RESID 112 (I): -1.789 -0.285 -0.456 2.570 0.868 -0.010 RESID 113 (F): -3.716 0.005 -0.144 -0.970 -0.352 -0.038 RESID 114 (L): 1.677 0.043 -0.163 0.425 0.674 -0.018 RESID 115 (W): -1.988 0.001 0.330 1.147 -1.265 0.354 RESID 116 (M): -1.889 -0.143 -0.745 0.119 -0.840 0.751 RESID 117 (F): 1.165 0.048 -0.325 -0.492 0.920 0.585 RESID 118 (I): 3.908 -0.577 -0.176 1.916 -0.351 0.595 RESID 119 (I): -2.705 -0.308 -0.074 0.650 -0.719 0.967 RESID 120 (V): 1.864 -0.257 0.537 1.477 0.183 0.554 RESID 121 (C): -2.238 -0.193 0.741 0.277 -0.700 0.571 RESID 122 (L): 1.985 -0.208 -0.644 1.151 0.762 0.707 RESID 123 (L): -2.598 -0.214 0.413 -0.175 0.952 0.884 RESID 124 (G): -1.131 ----- -1.959 -0.371 ----- 0.030 RESID 125 (T): -3.501 -0.104 -0.328 0.639 -0.562 0.293 RESID 126 (V): -1.942 -0.059 -0.636 -0.249 0.068 0.445 RESID 127 (G): -2.767 ----- -2.120 0.031 ----- -0.251 RESID 128 (L): -4.964 -0.036 -0.902 -0.666 0.554 -0.320 RESID 129 (F): -3.083 0.140 0.184 -2.279 -0.171 -0.003 RESID 130 (L): -0.795 -0.334 ----- 2.029 ----- 0.935 RESID 131 (P): ----- -0.508 ----- 2.383 ----- ----- RESID 132 (P): ----- -0.167 -0.631 -0.091 -0.626 ----- RESID 133 (W): -3.755 0.101 0.681 -1.977 -1.219 -0.737 RESID 134 (L): 4.111 -0.293 -0.322 1.736 1.015 0.173 RESID 135 (A): -2.893 -0.270 -0.591 -0.314 -1.060 0.136 RESID 136 (G): -2.954 ----- -0.792 0.990 ----- -0.203 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 121 Average Difference: 0.713 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 130 Average Difference: 0.080 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 120 Average Difference: 0.173 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 129 Average Difference: -0.554 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.734 ppm Count: 110 Average Difference: 0.044 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 121 Average Difference: -0.189 +/- 0.424 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 119.517 0.110 RESID 5 (E): HA 4.208 4.208 4.395 -0.187 RESID 5 (E): C 176.581 176.581 174.837 1.744 RESID 5 (E): CA 57.045 57.045 56.293 0.752 RESID 5 (E): CB 30.038 30.038 29.905 0.133 RESID 5 (E): H 8.003 8.003 8.178 -0.175 RESID 6 (L): N 121.267 121.267 121.432 -0.165 RESID 6 (L): HA 4.425 4.425 4.328 0.097 RESID 6 (L): CA 55.635 55.635 53.106 2.529 RESID 6 (L): CB 41.296 41.296 41.599 -0.303 RESID 6 (L): H 8.104 8.104 7.799 0.305 RESID 7 (P): HA 4.399 4.399 4.544 -0.145 RESID 7 (P): C 178.408 178.408 177.968 0.440 RESID 7 (P): CA 64.712 64.712 62.109 2.603 RESID 7 (P): CB 31.917 31.917 32.750 -0.833 RESID 8 (L): N 121.835 121.835 120.277 1.558 RESID 8 (L): HA 4.089 4.089 4.204 -0.115 RESID 8 (L): C 177.902 177.902 178.369 -0.467 RESID 8 (L): CA 58.105 58.105 57.405 0.700 RESID 8 (L): CB 41.607 41.607 41.008 0.599 RESID 8 (L): H 8.162 8.162 8.508 -0.346 RESID 9 (F): N 118.342 118.342 119.299 -0.957 RESID 9 (F): HA 4.189 4.189 4.151 0.038 RESID 9 (F): C 177.596 177.596 177.125 0.471 RESID 9 (F): CA 61.114 61.114 61.170 -0.056 RESID 9 (F): CB 38.727 38.727 38.218 0.509 RESID 9 (F): H 8.318 8.318 8.260 0.058 RESID 10 (Y): N 117.584 117.584 117.751 -0.167 RESID 10 (Y): HA 4.154 4.154 3.858 0.296 RESID 10 (Y): C 177.630 177.630 177.866 -0.236 RESID 10 (Y): CA 61.036 61.036 60.539 0.497 RESID 10 (Y): CB 38.660 38.660 38.169 0.491 RESID 10 (Y): H 8.105 8.105 7.987 0.118 RESID 11 (T): N 115.563 115.563 116.857 -1.294 RESID 11 (T): HA 3.871 3.871 4.027 -0.156 RESID 11 (T): C 175.955 175.955 176.784 -0.829 RESID 11 (T): CA 67.290 67.290 66.737 0.553 RESID 11 (T): CB 68.201 68.201 68.705 -0.504 RESID 11 (T): H 7.915 7.915 7.556 0.359 RESID 12 (I): N 119.727 119.727 120.676 -0.949 RESID 12 (I): HA 3.699 3.699 3.925 -0.226 RESID 12 (I): C 175.773 175.773 177.591 -1.818 RESID 12 (I): CA 64.699 64.699 63.509 1.190 RESID 12 (I): CB 38.096 38.096 36.705 1.391 RESID 12 (I): H 8.186 8.186 8.042 0.144 RESID 13 (N): N 114.190 114.190 118.492 -4.302 RESID 13 (N): HA 4.422 4.422 4.515 -0.093 RESID 13 (N): C 174.786 174.786 176.709 -1.923 RESID 13 (N): CA 55.555 55.555 55.490 0.065 RESID 13 (N): CB 39.358 39.358 38.806 0.552 RESID 13 (N): H 7.601 7.601 7.347 0.254 RESID 14 (L): N 115.031 115.031 119.202 -4.171 RESID 14 (L): HA 4.196 4.196 4.210 -0.014 RESID 14 (L): C 177.540 177.540 178.244 -0.704 RESID 14 (L): CA 56.407 56.407 56.011 0.396 RESID 14 (L): CB 41.842 41.842 42.114 -0.272 RESID 14 (L): H 7.390 7.390 7.652 -0.262 RESID 15 (I): N 118.223 118.223 120.562 -2.339 RESID 15 (I): HA 3.613 3.613 3.708 -0.095 RESID 15 (I): CA 65.720 65.720 62.767 2.954 RESID 15 (I): CB 37.612 37.612 38.340 -0.728 RESID 15 (I): H 8.123 8.123 7.615 0.508 RESID 17 (P): HA 4.069 4.069 4.346 -0.277 RESID 17 (P): C 177.721 177.721 178.802 -1.081 RESID 17 (P): CA 66.761 66.761 65.478 1.283 RESID 17 (P): CB 30.742 30.742 30.791 -0.049 RESID 18 (C): N 113.538 113.538 117.271 -3.733 RESID 18 (C): HA 4.008 4.008 4.038 -0.030 RESID 18 (C): C 177.683 177.683 176.714 0.969 RESID 18 (C): CA 64.500 64.500 62.595 1.905 RESID 18 (C): CB 26.873 26.873 26.944 -0.071 RESID 18 (C): H 7.410 7.410 7.403 0.007 RESID 19 (L): N 122.545 122.545 119.698 2.847 RESID 19 (L): HA 3.999 3.999 4.082 -0.083 RESID 19 (L): C 178.608 178.608 178.718 -0.110 RESID 19 (L): CA 58.421 58.421 57.441 0.980 RESID 19 (L): CB 41.844 41.844 41.434 0.410 RESID 19 (L): H 8.635 8.635 7.429 1.206 RESID 20 (L): N 119.404 119.404 120.119 -0.715 RESID 20 (L): HA 4.006 4.006 3.925 0.081 RESID 20 (L): C 178.540 178.540 179.428 -0.888 RESID 20 (L): CA 58.799 58.799 58.387 0.412 RESID 20 (L): CB 41.999 41.999 41.918 0.081 RESID 20 (L): H 8.392 8.392 7.504 0.888 RESID 21 (I): N 117.335 117.335 114.139 3.196 RESID 21 (I): HA 3.651 3.651 3.936 -0.285 RESID 21 (I): C 177.249 177.249 177.632 -0.383 RESID 21 (I): CA 65.261 65.261 64.652 0.609 RESID 21 (I): CB 37.960 37.960 37.525 0.435 RESID 21 (I): H 8.403 8.403 8.282 0.121 RESID 22 (S): N 116.385 116.385 117.032 -0.647 RESID 22 (S): HA 4.056 4.056 4.262 -0.206 RESID 22 (S): C 176.813 176.813 176.480 0.333 RESID 22 (S): CA 63.866 63.866 62.279 1.587 RESID 22 (S): CB 62.898 62.898 62.953 -0.055 RESID 22 (S): H 8.271 8.271 7.719 0.552 RESID 23 (C): N 119.001 119.001 120.595 -1.594 RESID 23 (C): HA 3.990 3.990 4.280 -0.290 RESID 23 (C): C 177.594 177.594 176.303 1.291 RESID 23 (C): CA 64.429 64.429 61.706 2.723 RESID 23 (C): CB 26.940 26.940 26.570 0.370 RESID 23 (C): H 8.161 8.161 8.762 -0.601 RESID 24 (L): N 117.814 117.814 121.347 -3.533 RESID 24 (L): HA 3.977 3.977 3.929 0.048 RESID 24 (L): C 177.944 177.944 179.022 -1.078 RESID 24 (L): CA 58.287 58.287 58.621 -0.334 RESID 24 (L): CB 41.903 41.903 41.386 0.517 RESID 24 (L): H 8.106 8.106 7.609 0.497 RESID 25 (T): N 115.670 115.670 115.097 0.573 RESID 25 (T): HA 3.687 3.687 4.038 -0.351 RESID 25 (T): C 175.845 175.845 176.933 -1.088 RESID 25 (T): CA 68.306 68.306 67.008 1.298 RESID 25 (T): H 7.924 7.924 7.542 0.382 RESID 26 (V): N 118.809 118.809 121.908 -3.099 RESID 26 (V): HA 3.515 3.515 3.891 -0.376 RESID 26 (V): C 177.530 177.530 177.709 -0.179 RESID 26 (V): CA 67.281 67.281 66.202 1.079 RESID 26 (V): CB 31.724 31.724 31.184 0.540 RESID 26 (V): H 7.764 7.764 7.387 0.377 RESID 27 (L): N 117.958 117.958 121.168 -3.210 RESID 27 (L): HA 4.036 4.036 4.026 0.010 RESID 27 (L): C 178.163 178.163 178.746 -0.583 RESID 27 (L): CA 58.509 58.509 57.897 0.612 RESID 27 (L): CB 41.919 41.919 40.853 1.066 RESID 27 (L): H 7.912 7.912 8.520 -0.608 RESID 28 (V): N 114.472 114.472 117.867 -3.395 RESID 28 (V): HA 3.535 3.535 3.501 0.034 RESID 28 (V): C 176.871 176.871 177.865 -0.994 RESID 28 (V): CA 65.977 65.977 66.557 -0.580 RESID 28 (V): CB 31.934 31.934 31.574 0.360 RESID 28 (V): H 7.892 7.892 7.476 0.416 RESID 29 (F): N 115.206 115.206 117.019 -1.813 RESID 29 (F): HA 4.203 4.203 4.227 -0.024 RESID 29 (F): C 176.614 176.614 177.223 -0.609 RESID 29 (F): CA 60.964 60.964 61.058 -0.094 RESID 29 (F): CB 39.752 39.752 39.089 0.663 RESID 29 (F): H 7.748 7.748 7.517 0.231 RESID 30 (Y): N 115.975 115.975 119.912 -3.937 RESID 30 (Y): HA 4.322 4.322 4.567 -0.245 RESID 30 (Y): C 175.553 175.553 175.113 0.440 RESID 30 (Y): CA 59.598 59.598 60.268 -0.670 RESID 30 (Y): CB 39.763 39.763 40.092 -0.329 RESID 30 (Y): H 7.985 7.985 7.756 0.229 RESID 31 (L): N 120.780 120.780 119.739 1.041 RESID 31 (L): HA 4.427 4.427 4.601 -0.174 RESID 31 (L): CA 54.665 54.665 52.132 2.533 RESID 31 (L): CB 42.388 42.388 44.391 -2.003 RESID 31 (L): H 7.643 7.643 7.748 -0.105 RESID 34 (E): C 176.271 176.271 175.282 0.989 RESID 34 (E): CA 57.590 57.590 55.707 1.883 RESID 35 (C): N 116.430 116.430 120.903 -4.473 RESID 35 (C): HA 4.367 4.367 4.469 -0.102 RESID 35 (C): C 175.198 175.198 175.748 -0.550 RESID 35 (C): CA 60.293 60.293 59.690 0.603 RESID 35 (C): CB 28.130 28.130 28.025 0.105 RESID 35 (C): H 7.970 7.970 8.621 -0.651 RESID 36 (G): N 108.315 108.315 108.214 0.101 RESID 36 (G): C 174.610 174.610 175.264 -0.654 RESID 36 (G): CA 46.004 46.004 45.767 0.237 RESID 36 (G): H 8.120 8.120 8.118 0.002 RESID 37 (E): N 121.347 121.347 121.347 0.000 RESID 37 (E): HA 4.047 4.047 4.115 -0.068 RESID 37 (E): C 177.338 177.338 178.808 -1.470 RESID 37 (E): CA 58.507 58.507 59.015 -0.508 RESID 37 (E): CB 29.570 29.570 29.564 0.006 RESID 37 (E): H 8.423 8.423 8.603 -0.180 RESID 38 (K): N 123.788 123.788 119.571 4.217 RESID 38 (K): HA 4.196 4.196 3.999 0.197 RESID 38 (K): C 177.976 177.976 178.380 -0.404 RESID 38 (K): CA 58.273 58.273 58.681 -0.408 RESID 38 (K): CB 31.649 31.649 31.695 -0.046 RESID 38 (K): H 8.211 8.211 7.818 0.393 RESID 39 (I): N 115.675 115.675 118.412 -2.737 RESID 39 (I): HA 3.608 3.608 3.650 -0.042 RESID 39 (I): C 177.204 177.204 177.854 -0.650 RESID 39 (I): CA 65.501 65.501 65.024 0.477 RESID 39 (I): H 7.933 7.933 8.055 -0.122 RESID 40 (T): N 117.411 117.411 114.046 3.365 RESID 40 (T): HA 3.844 3.844 3.914 -0.070 RESID 40 (T): C 175.983 175.983 176.618 -0.635 RESID 40 (T): CA 67.360 67.360 65.737 1.623 RESID 40 (T): H 8.362 8.362 7.720 0.642 RESID 41 (L): N 123.059 123.059 122.955 0.104 RESID 41 (L): HA 4.016 4.016 4.171 -0.155 RESID 41 (L): C 178.914 178.914 178.025 0.889 RESID 41 (L): CA 58.366 58.366 57.688 0.679 RESID 41 (L): CB 42.050 42.050 41.831 0.219 RESID 41 (L): H 8.282 8.282 7.208 1.074 RESID 42 (C): N 118.762 118.762 118.371 0.391 RESID 42 (C): HA 3.936 3.936 4.060 -0.124 RESID 42 (C): C 176.607 176.607 177.117 -0.510 RESID 42 (C): CA 64.317 64.317 63.430 0.887 RESID 42 (C): CB 26.919 26.919 26.525 0.394 RESID 42 (C): H 8.195 8.195 8.143 0.052 RESID 43 (I): N 117.589 117.589 119.706 -2.117 RESID 43 (I): HA 3.607 3.607 3.746 -0.139 RESID 43 (I): C 177.323 177.323 177.857 -0.534 RESID 43 (I): CA 65.249 65.249 64.965 0.284 RESID 43 (I): CB 38.038 38.038 37.834 0.204 RESID 43 (I): H 8.428 8.428 7.652 0.776 RESID 44 (S): N 115.950 115.950 116.341 -0.391 RESID 44 (S): HA 4.012 4.012 4.183 -0.171 RESID 44 (S): C 176.965 176.965 176.574 0.391 RESID 44 (S): CA 63.575 63.575 61.887 1.688 RESID 44 (S): H 7.984 7.984 7.399 0.585 RESID 45 (V): N 123.544 123.544 121.282 2.262 RESID 45 (V): HA 3.548 3.548 3.715 -0.167 RESID 45 (V): C 177.139 177.139 177.515 -0.376 RESID 45 (V): CA 67.233 67.233 66.556 0.677 RESID 45 (V): CB 31.642 31.642 31.519 0.123 RESID 45 (V): H 8.280 8.280 8.167 0.113 RESID 46 (L): N 119.883 119.883 119.291 0.592 RESID 46 (L): HA 3.943 3.943 4.003 -0.060 RESID 46 (L): C 180.125 180.125 178.776 1.349 RESID 46 (L): CA 58.600 58.600 57.671 0.929 RESID 46 (L): CB 42.012 42.012 41.765 0.247 RESID 46 (L): H 8.117 8.117 7.480 0.637 RESID 47 (L): N 120.193 120.193 120.010 0.183 RESID 47 (L): HA 4.004 4.004 3.903 0.101 RESID 47 (L): C 178.370 178.370 179.021 -0.651 RESID 47 (L): CA 58.426 58.426 58.446 -0.020 RESID 47 (L): CB 42.055 42.055 41.663 0.392 RESID 47 (L): H 8.933 8.933 7.595 1.338 RESID 48 (S): N 115.861 115.861 114.507 1.354 RESID 48 (S): HA 4.013 4.013 4.211 -0.198 RESID 48 (S): C 175.642 175.642 177.184 -1.542 RESID 48 (S): CA 63.571 63.571 61.904 1.667 RESID 48 (S): CB 62.879 62.879 63.096 -0.217 RESID 48 (S): H 7.996 7.996 7.652 0.344 RESID 49 (L): N 120.673 120.673 121.047 -0.374 RESID 49 (L): HA 4.035 4.035 4.469 -0.434 RESID 49 (L): C 178.229 178.229 177.747 0.482 RESID 49 (L): CA 58.283 58.283 57.343 0.940 RESID 49 (L): CB 41.946 41.946 42.172 -0.226 RESID 49 (L): H 8.352 8.352 7.631 0.721 RESID 50 (T): N 115.582 115.582 116.062 -0.480 RESID 50 (T): HA 3.672 3.672 4.111 -0.439 RESID 50 (T): C 175.877 175.877 176.206 -0.329 RESID 50 (T): CA 68.628 68.628 67.096 1.532 RESID 50 (T): H 7.937 7.937 7.641 0.296 RESID 51 (V): N 119.774 119.774 119.678 0.096 RESID 51 (V): HA 3.498 3.498 3.906 -0.408 RESID 51 (V): C 177.162 177.162 176.923 0.239 RESID 51 (V): CA 67.585 67.585 64.531 3.054 RESID 51 (V): CB 31.521 31.521 30.459 1.062 RESID 51 (V): H 8.115 8.115 8.238 -0.123 RESID 52 (F): N 118.808 118.808 121.993 -3.185 RESID 52 (F): HA 4.122 4.122 4.348 -0.226 RESID 52 (F): C 176.697 176.697 176.390 0.307 RESID 52 (F): CA 61.771 61.771 60.780 0.991 RESID 52 (F): CB 39.262 39.262 39.346 -0.084 RESID 52 (F): H 8.256 8.256 7.668 0.588 RESID 53 (L): N 117.267 117.267 118.433 -1.166 RESID 53 (L): HA 3.893 3.893 3.370 0.523 RESID 53 (L): C 179.319 179.319 178.481 0.838 RESID 53 (L): CA 57.985 57.985 57.630 0.354 RESID 53 (L): CB 41.827 41.827 41.092 0.735 RESID 53 (L): H 8.443 8.443 7.384 1.059 RESID 54 (L): N 119.762 119.762 119.342 0.420 RESID 54 (L): HA 4.054 4.054 4.075 -0.021 RESID 54 (L): C 178.827 178.827 179.499 -0.672 RESID 54 (L): CA 58.105 58.105 57.470 0.635 RESID 54 (L): CB 41.947 41.947 40.766 1.181 RESID 54 (L): H 8.205 8.205 7.598 0.607 RESID 55 (L): N 118.585 118.585 120.051 -1.466 RESID 55 (L): HA 4.077 4.077 4.245 -0.168 RESID 55 (L): C 178.909 178.909 179.213 -0.304 RESID 55 (L): CA 58.108 58.108 57.591 0.517 RESID 55 (L): CB 41.979 41.979 41.877 0.102 RESID 55 (L): H 8.179 8.179 7.176 1.003 RESID 56 (I): N 116.079 116.079 115.812 0.267 RESID 56 (I): HA 3.729 3.729 4.007 -0.278 RESID 56 (I): C 176.988 176.988 177.249 -0.261 RESID 56 (I): CA 64.257 64.257 63.275 0.982 RESID 56 (I): CB 37.417 37.417 36.806 0.611 RESID 56 (I): H 8.040 8.040 7.497 0.543 RESID 57 (T): N 110.105 110.105 109.243 0.862 RESID 57 (T): HA 4.015 4.015 4.277 -0.262 RESID 57 (T): C 175.435 175.435 176.967 -1.532 RESID 57 (T): CA 65.067 65.067 64.332 0.735 RESID 57 (T): CB 69.179 69.179 70.297 -1.119 RESID 57 (T): H 7.655 7.655 7.360 0.295 RESID 58 (E): N 117.313 117.313 123.320 -6.007 RESID 58 (E): HA 4.333 4.333 4.130 0.203 RESID 58 (E): C 176.940 176.940 178.158 -1.218 RESID 58 (E): CA 57.068 57.068 58.978 -1.910 RESID 58 (E): CB 29.396 29.396 28.981 0.415 RESID 58 (E): H 7.521 7.521 8.523 -1.002 RESID 59 (I): N 114.870 114.870 112.589 2.281 RESID 59 (I): HA 4.089 4.089 4.078 0.011 RESID 59 (I): C 175.456 175.456 175.830 -0.374 RESID 59 (I): CA 62.434 62.434 61.764 0.670 RESID 59 (I): CB 38.657 38.657 38.689 -0.032 RESID 59 (I): H 7.579 7.579 7.401 0.178 RESID 60 (I): N 119.354 119.354 118.292 1.062 RESID 60 (I): HA 4.304 4.304 3.883 0.421 RESID 60 (I): CA 59.617 59.617 61.495 -1.879 RESID 60 (I): CB 38.862 38.862 36.331 2.531 RESID 60 (I): H 7.629 7.629 7.752 -0.123 RESID 61 (P): HA 4.400 4.400 4.458 -0.058 RESID 61 (P): C 177.144 177.144 177.085 0.059 RESID 61 (P): CA 63.808 63.808 64.140 -0.332 RESID 61 (P): CB 31.882 31.882 32.062 -0.180 RESID 62 (S): N 114.474 114.474 112.505 1.969 RESID 62 (S): HA 4.434 4.434 4.162 0.272 RESID 62 (S): C 175.161 175.161 173.369 1.792 RESID 62 (S): CA 59.047 59.047 59.168 -0.121 RESID 62 (S): CB 63.704 63.704 62.869 0.835 RESID 62 (S): H 8.186 8.186 8.220 -0.034 RESID 63 (T): N 113.573 113.573 115.604 -2.031 RESID 63 (T): HA 4.319 4.319 4.519 -0.200 RESID 63 (T): C 174.834 174.834 174.599 0.235 RESID 63 (T): CA 62.377 62.377 61.487 0.890 RESID 63 (T): CB 69.422 69.422 70.256 -0.834 RESID 63 (T): H 7.963 7.963 7.943 0.020 RESID 64 (S): N 116.598 116.598 121.802 -5.204 RESID 64 (S): HA 4.428 4.428 4.648 -0.220 RESID 64 (S): C 174.618 174.618 175.825 -1.207 RESID 64 (S): CA 59.045 59.045 57.727 1.318 RESID 64 (S): CB 63.700 63.700 64.023 -0.323 RESID 64 (S): H 8.052 8.052 8.506 -0.454 RESID 65 (S): N 116.673 116.673 116.241 0.432 RESID 65 (S): HA 4.432 4.432 4.328 0.104 RESID 65 (S): C 174.335 174.335 175.030 -0.695 RESID 65 (S): CA 58.927 58.927 59.468 -0.541 RESID 65 (S): CB 63.621 63.621 63.234 0.387 RESID 65 (S): H 8.114 8.114 8.658 -0.544 RESID 66 (V): N 119.054 119.054 114.539 4.515 RESID 66 (V): HA 4.170 4.170 4.170 0.000 RESID 66 (V): C 175.278 175.278 175.736 -0.458 RESID 66 (V): CA 62.062 62.062 63.008 -0.946 RESID 66 (V): CB 32.629 32.629 31.854 0.775 RESID 66 (V): H 7.740 7.740 7.703 0.037 RESID 67 (S): N 118.882 118.882 116.225 2.657 RESID 67 (S): HA 4.704 4.704 4.895 -0.191 RESID 67 (S): CA 56.715 56.715 55.787 0.928 RESID 67 (S): CB 63.624 63.624 64.506 -0.882 RESID 67 (S): H 8.060 8.060 7.468 0.593 RESID 68 (P): HA 4.400 4.400 4.554 -0.154 RESID 68 (P): C 176.925 176.925 175.855 1.070 RESID 68 (P): CA 63.748 63.748 62.587 1.161 RESID 68 (P): CB 32.005 32.005 32.427 -0.422 RESID 69 (S): N 114.930 114.930 113.568 1.362 RESID 69 (S): HA 4.422 4.422 4.539 -0.117 RESID 69 (S): C 175.617 175.617 174.626 0.991 RESID 69 (S): CA 58.697 58.697 57.684 1.013 RESID 69 (S): CB 63.804 63.804 64.204 -0.400 RESID 69 (S): H 8.205 8.205 7.863 0.342 RESID 70 (I): N 120.840 120.840 122.082 -1.242 RESID 70 (I): HA 3.992 3.992 4.076 -0.084 RESID 70 (I): C 177.524 177.524 176.632 0.892 RESID 70 (I): CA 64.335 64.335 61.937 2.398 RESID 70 (I): CB 37.460 37.460 38.094 -0.634 RESID 70 (I): H 8.283 8.283 8.530 -0.247 RESID 71 (G): N 107.823 107.823 107.911 -0.088 RESID 71 (G): C 175.296 175.296 176.057 -0.761 RESID 71 (G): CA 47.455 47.455 47.129 0.326 RESID 71 (G): H 8.557 8.557 8.646 -0.089 RESID 72 (E): N 120.835 120.835 121.131 -0.296 RESID 72 (E): HA 3.847 3.847 4.021 -0.174 RESID 72 (E): C 178.198 178.198 178.355 -0.157 RESID 72 (E): CA 60.117 60.117 58.277 1.840 RESID 72 (E): CB 29.393 29.393 29.449 -0.056 RESID 72 (E): H 7.922 7.922 7.727 0.195 RESID 73 (Y): N 117.375 117.375 121.691 -4.316 RESID 73 (Y): HA 4.162 4.162 4.275 -0.113 RESID 73 (Y): C 179.912 179.912 177.410 2.502 RESID 73 (Y): CA 62.155 62.155 60.841 1.314 RESID 73 (Y): CB 38.766 38.766 38.685 0.081 RESID 73 (Y): H 8.062 8.062 7.776 0.286 RESID 74 (L): N 121.493 121.493 119.979 1.514 RESID 74 (L): HA 4.049 4.049 3.761 0.288 RESID 74 (L): C 178.063 178.063 178.794 -0.731 RESID 74 (L): CA 58.495 58.495 58.253 0.242 RESID 74 (L): CB 41.847 41.847 41.866 -0.019 RESID 74 (L): H 8.552 8.552 8.664 -0.112 RESID 75 (L): N 120.375 120.375 119.742 0.633 RESID 75 (L): HA 4.040 4.040 4.062 -0.022 RESID 75 (L): C 178.515 178.515 178.920 -0.405 RESID 75 (L): CA 58.638 58.638 58.415 0.223 RESID 75 (L): CB 42.039 42.039 41.886 0.153 RESID 75 (L): H 8.276 8.276 7.520 0.756 RESID 76 (F): N 116.626 116.626 118.168 -1.542 RESID 76 (F): HA 4.079 4.079 4.257 -0.178 RESID 76 (F): C 177.399 177.399 178.068 -0.669 RESID 76 (F): CA 61.734 61.734 60.535 1.199 RESID 76 (F): CB 38.741 38.741 38.198 0.543 RESID 76 (F): H 8.454 8.454 8.108 0.346 RESID 77 (T): N 116.080 116.080 116.810 -0.730 RESID 77 (T): HA 3.687 3.687 4.044 -0.357 RESID 77 (T): C 176.018 176.018 176.238 -0.220 RESID 77 (T): CA 68.640 68.640 66.568 2.072 RESID 77 (T): H 8.224 8.224 8.234 -0.010 RESID 78 (M): N 119.394 119.394 120.712 -1.318 RESID 78 (M): HA 4.129 4.129 4.069 0.060 RESID 78 (M): C 179.608 179.608 178.769 0.839 RESID 78 (M): CA 58.831 58.831 59.710 -0.879 RESID 78 (M): CB 31.590 31.590 32.480 -0.890 RESID 78 (M): H 8.372 8.372 7.715 0.657 RESID 79 (I): N 121.819 121.819 118.733 3.086 RESID 79 (I): HA 3.550 3.550 3.774 -0.224 RESID 79 (I): C 176.426 176.426 177.679 -1.253 RESID 79 (I): CA 65.876 65.876 64.156 1.720 RESID 79 (I): CB 37.673 37.673 36.922 0.751 RESID 79 (I): H 8.391 8.391 7.794 0.597 RESID 80 (F): N 119.916 119.916 121.349 -1.433 RESID 80 (F): HA 4.053 4.053 4.114 -0.061 RESID 80 (F): C 178.568 178.568 177.420 1.148 RESID 80 (F): CA 62.307 62.307 62.347 -0.040 RESID 80 (F): CB 38.774 38.774 39.188 -0.414 RESID 80 (F): H 8.479 8.479 7.558 0.921 RESID 81 (V): N 120.191 120.191 116.182 4.009 RESID 81 (V): HA 3.453 3.453 3.685 -0.232 RESID 81 (V): C 178.225 178.225 177.621 0.604 RESID 81 (V): CA 67.408 67.408 65.979 1.429 RESID 81 (V): CB 31.556 31.556 30.675 0.881 RESID 81 (V): H 8.928 8.928 8.701 0.227 RESID 82 (T): N 115.930 115.930 117.453 -1.523 RESID 82 (T): HA 3.636 3.636 3.882 -0.246 RESID 82 (T): C 176.420 176.420 176.366 0.054 RESID 82 (T): CA 68.570 68.570 67.455 1.115 RESID 82 (T): CB 68.202 68.202 68.775 -0.573 RESID 82 (T): H 7.969 7.969 7.232 0.737 RESID 83 (L): N 119.780 119.780 120.702 -0.922 RESID 83 (L): HA 3.847 3.847 3.868 -0.021 RESID 83 (L): C 178.214 178.214 178.598 -0.384 RESID 83 (L): CA 58.237 58.237 57.469 0.768 RESID 83 (L): CB 41.791 41.791 41.274 0.517 RESID 83 (L): H 8.483 8.483 7.419 1.064 RESID 84 (S): N 114.559 114.559 116.209 -1.650 RESID 84 (S): HA 4.099 4.099 4.062 0.037 RESID 84 (S): C 176.799 176.799 176.755 0.044 RESID 84 (S): CA 63.609 63.609 61.836 1.773 RESID 84 (S): CB 63.110 63.110 62.838 0.272 RESID 84 (S): H 8.023 8.023 7.958 0.065 RESID 85 (I): N 123.962 123.962 121.245 2.717 RESID 85 (I): HA 3.604 3.604 3.922 -0.318 RESID 85 (I): C 177.487 177.487 178.222 -0.735 RESID 85 (I): CA 65.759 65.759 64.979 0.780 RESID 85 (I): CB 37.887 37.887 37.952 -0.065 RESID 85 (I): H 8.054 8.054 8.065 -0.011 RESID 86 (V): N 118.744 118.744 120.837 -2.093 RESID 86 (V): HA 3.519 3.519 3.757 -0.238 RESID 86 (V): C 177.557 177.557 177.896 -0.339 RESID 86 (V): CA 67.535 67.535 66.422 1.113 RESID 86 (V): CB 31.466 31.466 31.650 -0.184 RESID 86 (V): H 8.158 8.158 7.268 0.890 RESID 87 (I): N 117.206 117.206 119.389 -2.183 RESID 87 (I): HA 3.604 3.604 3.756 -0.152 RESID 87 (I): C 177.283 177.283 178.495 -1.212 RESID 87 (I): CA 65.676 65.676 63.823 1.853 RESID 87 (I): CB 37.589 37.589 36.494 1.095 RESID 87 (I): H 8.459 8.459 8.450 0.009 RESID 88 (T): N 116.158 116.158 117.149 -0.991 RESID 88 (T): HA 3.672 3.672 4.121 -0.449 RESID 88 (T): C 175.485 175.485 176.591 -1.106 RESID 88 (T): CA 68.549 68.549 67.109 1.440 RESID 88 (T): CB 68.127 68.127 68.844 -0.717 RESID 88 (T): H 7.776 7.776 8.283 -0.507 RESID 89 (V): N 117.985 117.985 121.315 -3.330 RESID 89 (V): HA 3.543 3.543 3.919 -0.376 RESID 89 (V): C 177.393 177.393 177.408 -0.015 RESID 89 (V): CA 66.590 66.590 65.627 0.963 RESID 89 (V): CB 31.778 31.778 32.058 -0.280 RESID 89 (V): H 8.206 8.206 7.600 0.606 RESID 90 (F): N 116.709 116.709 119.687 -2.978 RESID 90 (F): HA 4.378 4.378 4.239 0.139 RESID 90 (F): C 177.305 177.305 177.622 -0.317 RESID 90 (F): CA 61.119 61.119 61.213 -0.094 RESID 90 (F): CB 39.385 39.385 38.436 0.949 RESID 90 (F): H 7.956 7.956 7.928 0.028 RESID 91 (V): N 116.565 116.565 119.283 -2.718 RESID 91 (V): HA 3.835 3.835 3.707 0.128 RESID 91 (V): C 176.927 176.927 177.366 -0.439 RESID 91 (V): CA 65.347 65.347 66.179 -0.832 RESID 91 (V): CB 31.867 31.867 31.987 -0.120 RESID 91 (V): H 8.239 8.239 7.658 0.581 RESID 92 (L): N 117.443 117.443 116.899 0.544 RESID 92 (L): HA 4.194 4.194 4.317 -0.123 RESID 92 (L): C 177.180 177.180 176.927 0.253 RESID 92 (L): CA 56.184 56.184 56.506 -0.322 RESID 92 (L): CB 41.944 41.944 41.991 -0.047 RESID 92 (L): H 7.967 7.967 7.487 0.480 RESID 93 (N): N 116.705 116.705 116.252 0.453 RESID 93 (N): HA 4.647 4.647 4.548 0.099 RESID 93 (N): C 175.129 175.129 176.468 -1.339 RESID 93 (N): CA 53.854 53.854 55.434 -1.580 RESID 93 (N): CB 39.395 39.395 38.730 0.665 RESID 93 (N): H 7.683 7.683 7.534 0.149 RESID 94 (V): N 118.224 118.224 119.135 -0.911 RESID 94 (V): HA 3.961 3.961 3.764 0.197 RESID 94 (V): C 175.600 175.600 176.480 -0.880 RESID 94 (V): CA 62.825 62.825 64.859 -2.034 RESID 94 (V): CB 32.214 32.214 32.304 -0.090 RESID 94 (V): H 7.627 7.627 7.477 0.150 RESID 95 (H): N 120.999 120.999 118.184 2.815 RESID 95 (H): HA 4.593 4.593 4.327 0.266 RESID 95 (H): C 174.146 174.146 175.009 -0.863 RESID 95 (H): CA 55.666 55.666 57.489 -1.823 RESID 95 (H): CB 29.736 29.736 29.111 0.625 RESID 95 (H): H 8.263 8.263 7.720 0.543 RESID 96 (H): N 122.740 122.740 122.352 0.388 RESID 96 (H): HA 4.633 4.633 4.619 0.014 RESID 96 (H): CA 55.895 55.895 55.785 0.111 RESID 96 (H): CB 29.750 29.750 30.903 -1.153 RESID 96 (H): H 8.298 8.298 8.625 -0.327 RESID 97 (R): N 118.503 118.503 120.129 -1.626 RESID 97 (R): HA 4.312 4.312 4.702 -0.390 RESID 97 (R): C 175.776 175.776 175.302 0.474 RESID 97 (R): CA 56.225 56.225 55.585 0.640 RESID 97 (R): CB 30.912 30.912 32.011 -1.099 RESID 97 (R): H 8.250 8.250 8.282 -0.032 RESID 98 (S): N 118.482 118.482 114.505 3.977 RESID 98 (S): HA 4.722 4.722 4.766 -0.044 RESID 98 (S): CA 56.547 56.547 56.008 0.539 RESID 98 (S): CB 63.624 63.624 64.472 -0.847 RESID 98 (S): H 8.254 8.254 8.457 -0.203 RESID 99 (P): HA 4.403 4.403 4.473 -0.070 RESID 99 (P): C 176.899 176.899 176.628 0.271 RESID 99 (P): CA 63.701 63.701 64.417 -0.716 RESID 99 (P): CB 31.949 31.949 32.416 -0.467 RESID 100 (E): N 120.187 120.187 114.466 5.721 RESID 100 (E): HA 4.288 4.288 4.330 -0.042 RESID 100 (E): C 176.593 176.593 175.214 1.379 RESID 100 (E): CA 56.722 56.722 56.580 0.142 RESID 100 (E): CB 29.999 29.999 29.753 0.246 RESID 100 (E): H 8.401 8.401 8.052 0.349 RESID 101 (T): N 113.968 113.968 115.989 -2.021 RESID 101 (T): HA 4.286 4.286 4.325 -0.039 RESID 101 (T): C 174.525 174.525 175.478 -0.953 RESID 101 (T): CA 61.956 61.956 62.758 -0.802 RESID 101 (T): CB 69.697 69.697 69.718 -0.021 RESID 101 (T): H 7.945 7.945 7.890 0.055 RESID 102 (H): N 120.322 120.322 123.247 -2.925 RESID 102 (H): HA 4.741 4.741 4.244 0.497 RESID 102 (H): C 174.783 174.783 176.065 -1.282 RESID 102 (H): CA 55.701 55.701 58.614 -2.913 RESID 102 (H): CB 29.093 29.093 30.104 -1.011 RESID 102 (H): H 8.455 8.455 8.834 -0.379 RESID 103 (T): N 114.282 114.282 112.033 2.249 RESID 103 (T): HA 4.352 4.352 4.445 -0.093 RESID 103 (T): C 175.104 175.104 174.125 0.979 RESID 103 (T): CA 62.057 62.057 61.671 0.386 RESID 103 (T): CB 69.966 69.966 69.620 0.347 RESID 103 (T): H 8.069 8.069 7.704 0.365 RESID 104 (G): N 111.159 111.159 113.028 -1.869 RESID 104 (G): C 174.776 174.776 173.626 1.150 RESID 104 (G): CA 45.588 45.588 44.630 0.959 RESID 104 (G): H 8.393 8.393 8.305 0.088 RESID 105 (G): N 108.657 108.657 109.039 -0.382 RESID 105 (G): C 174.957 174.957 174.564 0.393 RESID 105 (G): CA 45.612 45.612 44.797 0.815 RESID 105 (G): H 8.275 8.275 8.307 -0.033 RESID 106 (G): N 108.870 108.870 109.701 -0.831 RESID 106 (G): C 174.877 174.877 174.343 0.534 RESID 106 (G): CA 45.665 45.665 44.691 0.974 RESID 106 (G): H 8.357 8.357 7.963 0.394 RESID 107 (G): N 108.476 108.476 109.164 -0.688 RESID 107 (G): C 174.877 174.877 174.950 -0.073 RESID 107 (G): CA 45.696 45.696 45.205 0.491 RESID 107 (G): H 8.330 8.330 8.279 0.051 RESID 108 (G): N 108.486 108.486 108.390 0.096 RESID 108 (G): C 175.345 175.345 175.752 -0.407 RESID 108 (G): CA 45.763 45.763 44.568 1.195 RESID 108 (G): H 8.328 8.328 8.433 -0.105 RESID 109 (I): N 120.433 120.433 120.527 -0.094 RESID 109 (I): HA 3.968 3.968 4.033 -0.065 RESID 109 (I): C 176.127 176.127 177.083 -0.956 RESID 109 (I): CA 62.735 62.735 63.451 -0.716 RESID 109 (I): CB 38.125 38.125 38.336 -0.211 RESID 109 (I): H 8.192 8.192 8.094 0.098 RESID 110 (D): N 121.148 121.148 119.781 1.367 RESID 110 (D): HA 4.306 4.306 4.599 -0.293 RESID 110 (D): C 177.651 177.651 178.535 -0.884 RESID 110 (D): CA 56.776 56.776 58.141 -1.365 RESID 110 (D): CB 41.097 41.097 40.352 0.744 RESID 110 (D): H 8.427 8.427 8.621 -0.194 RESID 111 (R): N 119.228 119.228 118.851 0.377 RESID 111 (R): HA 3.996 3.996 4.242 -0.246 RESID 111 (R): C 177.786 177.786 179.005 -1.219 RESID 111 (R): CA 58.942 58.942 59.071 -0.129 RESID 111 (R): CB 30.196 30.196 29.917 0.279 RESID 111 (R): H 7.850 7.850 8.433 -0.583 RESID 112 (I): N 118.000 118.000 119.693 -1.693 RESID 112 (I): HA 3.813 3.813 4.106 -0.293 RESID 112 (I): C 177.496 177.496 177.978 -0.482 RESID 112 (I): CA 64.812 64.812 62.231 2.581 RESID 112 (I): CB 37.727 37.727 36.918 0.809 RESID 112 (I): H 7.764 7.764 7.661 0.103 RESID 113 (F): N 118.367 118.367 122.182 -3.815 RESID 113 (F): HA 4.255 4.255 4.247 0.008 RESID 113 (F): C 177.218 177.218 177.388 -0.170 RESID 113 (F): CA 61.433 61.433 62.419 -0.986 RESID 113 (F): CB 38.807 38.807 39.184 -0.377 RESID 113 (F): H 7.963 7.963 8.104 -0.141 RESID 114 (L): N 118.921 118.921 117.761 1.160 RESID 114 (L): HA 3.997 3.997 3.967 0.030 RESID 114 (L): C 178.297 178.297 178.332 -0.035 RESID 114 (L): CA 58.611 58.611 58.287 0.324 RESID 114 (L): CB 41.952 41.952 41.209 0.743 RESID 114 (L): H 7.939 7.939 8.064 -0.125 RESID 115 (W): N 117.464 117.464 119.464 -2.000 RESID 115 (W): HA 4.374 4.374 4.377 -0.003 RESID 115 (W): C 178.572 178.572 178.247 0.325 RESID 115 (W): CA 60.922 60.922 59.781 1.141 RESID 115 (W): CB 28.507 28.507 29.770 -1.263 RESID 115 (W): H 7.969 7.969 7.610 0.359 RESID 116 (M): N 117.069 117.069 118.911 -1.842 RESID 116 (M): HA 4.065 4.065 4.213 -0.148 RESID 116 (M): C 177.425 177.425 178.177 -0.752 RESID 116 (M): CA 59.289 59.289 59.086 0.203 RESID 116 (M): CB 31.692 31.692 32.506 -0.814 RESID 116 (M): H 8.465 8.465 7.710 0.755 RESID 117 (F): N 118.755 118.755 117.726 1.029 RESID 117 (F): HA 4.099 4.099 4.064 0.035 RESID 117 (F): C 177.965 177.965 178.315 -0.350 RESID 117 (F): CA 61.708 61.708 62.214 -0.506 RESID 117 (F): CB 39.185 39.185 38.259 0.926 RESID 117 (F): H 8.418 8.418 7.838 0.580 RESID 118 (I): N 119.133 119.133 115.349 3.784 RESID 118 (I): HA 3.344 3.344 3.898 -0.554 RESID 118 (I): C 177.244 177.244 177.619 -0.375 RESID 118 (I): CA 65.825 65.825 64.310 1.515 RESID 118 (I): CB 37.548 37.548 37.763 -0.215 RESID 118 (I): H 8.266 8.266 7.723 0.543 RESID 119 (I): N 118.846 118.846 121.411 -2.565 RESID 119 (I): HA 3.572 3.572 3.962 -0.390 RESID 119 (I): C 177.523 177.523 177.662 -0.139 RESID 119 (I): CA 65.889 65.889 65.089 0.800 RESID 119 (I): CB 37.564 37.564 38.299 -0.735 RESID 119 (I): H 8.308 8.308 7.322 0.987 RESID 120 (V): N 119.228 119.228 117.940 1.288 RESID 120 (V): HA 3.508 3.508 3.831 -0.323 RESID 120 (V): C 177.651 177.651 177.507 0.144 RESID 120 (V): CA 67.601 67.601 65.819 1.782 RESID 120 (V): CB 31.406 31.406 30.424 0.982 RESID 120 (V): H 8.399 8.399 8.013 0.386 RESID 121 (C): N 117.151 117.151 119.971 -2.820 RESID 121 (C): HA 3.903 3.903 4.159 -0.256 RESID 121 (C): C 177.719 177.719 177.178 0.541 RESID 121 (C): CA 64.298 64.298 63.318 0.980 RESID 121 (C): CB 26.677 26.677 26.161 0.516 RESID 121 (C): H 8.008 8.008 7.585 0.423 RESID 122 (L): N 121.402 121.402 120.040 1.362 RESID 122 (L): HA 3.983 3.983 4.225 -0.242 RESID 122 (L): C 178.282 178.282 178.841 -0.559 RESID 122 (L): CA 58.545 58.545 57.693 0.852 RESID 122 (L): CB 41.966 41.966 41.414 0.552 RESID 122 (L): H 8.417 8.417 7.713 0.704 RESID 123 (L): N 118.543 118.543 120.840 -2.297 RESID 123 (L): HA 3.920 3.920 4.102 -0.182 RESID 123 (L): C 179.028 179.028 178.637 0.391 RESID 123 (L): CA 58.117 58.117 58.415 -0.298 RESID 123 (L): CB 42.056 42.056 41.081 0.975 RESID 123 (L): H 8.590 8.590 7.667 0.923 RESID 124 (G): N 104.896 104.896 105.560 -0.664 RESID 124 (G): C 173.932 173.932 176.183 -2.251 RESID 124 (G): CA 47.227 47.227 47.452 -0.225 RESID 124 (G): H 8.601 8.601 8.402 0.199 RESID 125 (T): N 115.403 115.403 119.073 -3.670 RESID 125 (T): HA 3.686 3.686 3.792 -0.106 RESID 125 (T): C 176.407 176.407 176.466 -0.059 RESID 125 (T): CA 67.565 67.565 67.406 0.159 RESID 125 (T): CB 68.143 68.143 68.772 -0.629 RESID 125 (T): H 7.734 7.734 7.402 0.332 RESID 126 (V): N 119.056 119.056 121.347 -2.291 RESID 126 (V): HA 3.539 3.539 3.712 -0.173 RESID 126 (V): C 177.628 177.628 178.215 -0.587 RESID 126 (V): CA 66.601 66.601 66.875 -0.274 RESID 126 (V): CB 31.494 31.494 31.697 -0.203 RESID 126 (V): H 8.015 8.015 7.804 0.211 RESID 127 (G): N 104.644 104.644 106.898 -2.254 RESID 127 (G): C 173.933 173.933 175.726 -1.793 RESID 127 (G): CA 47.281 47.281 47.175 0.105 RESID 127 (G): H 8.248 8.248 8.365 -0.117 RESID 128 (L): N 117.354 117.354 120.875 -3.521 RESID 128 (L): HA 4.012 4.012 4.067 -0.055 RESID 128 (L): C 177.443 177.443 178.208 -0.765 RESID 128 (L): CA 56.626 56.626 56.988 -0.362 RESID 128 (L): CB 42.260 42.260 41.689 0.571 RESID 128 (L): H 7.568 7.568 7.714 -0.146 RESID 129 (F): N 113.971 113.971 116.639 -2.668 RESID 129 (F): HA 4.458 4.458 4.372 0.086 RESID 129 (F): C 176.216 176.216 176.360 -0.144 RESID 129 (F): CA 58.385 58.385 60.965 -2.579 RESID 129 (F): CB 39.719 39.719 39.727 -0.008 RESID 129 (F): H 7.639 7.639 7.415 0.224 RESID 130 (L): N 117.752 117.752 119.905 -2.153 RESID 130 (L): HA 4.433 4.433 4.851 -0.418 RESID 130 (L): CA 54.156 54.156 52.326 1.830 RESID 130 (L): H 8.099 8.099 7.632 0.467 RESID 131 (P): HA 4.450 4.450 4.908 -0.458 RESID 131 (P): CA 63.899 63.899 61.470 2.429 RESID 132 (P): HA 4.262 4.262 4.406 -0.144 RESID 132 (P): C 177.616 177.616 178.678 -1.062 RESID 132 (P): CA 64.980 64.980 65.442 -0.462 RESID 132 (P): CB 31.625 31.625 32.202 -0.577 RESID 133 (W): N 115.508 115.508 119.760 -4.252 RESID 133 (W): HA 4.592 4.592 4.406 0.186 RESID 133 (W): C 176.842 176.842 177.936 -1.094 RESID 133 (W): CA 57.283 57.283 59.639 -2.356 RESID 133 (W): CB 28.596 28.596 29.438 -0.842 RESID 133 (W): H 7.311 7.311 8.272 -0.961 RESID 134 (L): N 119.570 119.570 117.068 2.502 RESID 134 (L): HA 4.177 4.177 4.214 -0.037 RESID 134 (L): C 175.768 175.768 177.552 -1.784 RESID 134 (L): CA 55.621 55.621 55.272 0.349 RESID 134 (L): CB 42.648 42.648 41.367 1.281 RESID 134 (L): H 7.453 7.453 7.877 -0.424 RESID 135 (A): N 119.004 119.004 122.526 -3.522 RESID 135 (A): HA 4.223 4.223 4.187 0.036 RESID 135 (A): C 177.170 177.170 178.081 -0.911 RESID 135 (A): CA 52.456 52.456 53.981 -1.525 RESID 135 (A): CB 19.736 19.736 19.556 0.180 RESID 135 (A): H 7.541 7.541 7.518 0.023 RESID 136 (G): N 105.879 105.879 106.268 -0.389 RESID 136 (G): C 173.042 173.042 173.520 -0.478 RESID 136 (G): CA 45.693 45.693 45.079 0.614 RESID 136 (G): H 7.846 7.846 7.745 0.101 N HA C CA CB H RESID 6 (L): -0.165 0.097 ----- 2.529 -0.303 0.305 RESID 7 (P): ----- -0.145 0.440 2.603 -0.833 ----- RESID 8 (L): 1.558 -0.115 -0.467 0.700 0.599 -0.346 RESID 9 (F): -0.957 0.038 0.471 -0.056 0.509 0.058 RESID 10 (Y): -0.167 0.296 -0.236 0.497 0.491 0.118 RESID 11 (T): -1.294 -0.156 -0.829 0.553 -0.504 0.359 RESID 12 (I): -0.949 -0.226 -1.818 1.190 1.391 0.144 RESID 13 (N): -4.302 -0.093 -1.923 0.065 0.552 0.254 RESID 14 (L): -4.171 -0.014 -0.704 0.396 -0.272 -0.262 RESID 15 (I): -2.339 -0.095 ----- 2.954 -0.728 0.508 RESID 17 (P): ----- -0.277 -1.081 1.283 -0.049 ----- RESID 18 (C): -3.733 -0.030 0.969 1.905 -0.071 0.007 RESID 19 (L): 2.847 -0.083 -0.110 0.980 0.410 1.206 RESID 20 (L): -0.715 0.081 -0.888 0.412 0.081 0.888 RESID 21 (I): 3.196 -0.285 -0.383 0.609 0.435 0.121 RESID 22 (S): -0.647 -0.206 0.333 1.587 -0.055 0.552 RESID 23 (C): -1.594 -0.290 1.291 2.723 0.370 -0.601 RESID 24 (L): -3.533 0.048 -1.078 -0.334 0.517 0.497 RESID 25 (T): 0.573 -0.351 -1.088 1.298 ----- 0.382 RESID 26 (V): -3.099 -0.376 -0.179 1.079 0.540 0.377 RESID 27 (L): -3.210 0.010 -0.583 0.612 1.066 -0.608 RESID 28 (V): -3.395 0.034 -0.994 -0.580 0.360 0.416 RESID 29 (F): -1.813 -0.024 -0.609 -0.094 0.663 0.231 RESID 30 (Y): -3.937 -0.245 0.440 -0.670 -0.329 0.229 RESID 31 (L): 1.041 -0.174 ----- 2.533 -2.003 -0.105 RESID 34 (E): ----- ----- 0.989 1.883 ----- ----- RESID 35 (C): -4.473 -0.102 -0.550 0.603 0.105 -0.651 RESID 36 (G): 0.101 ----- -0.654 0.237 ----- 0.002 RESID 37 (E): 0.000 -0.068 -1.470 -0.508 0.006 -0.180 RESID 38 (K): 4.217 0.197 -0.404 -0.408 -0.046 0.393 RESID 39 (I): -2.737 -0.042 -0.650 0.477 ----- -0.122 RESID 40 (T): 3.365 -0.070 -0.635 1.623 ----- 0.642 RESID 41 (L): 0.104 -0.155 0.889 0.679 0.219 1.074 RESID 42 (C): 0.391 -0.124 -0.510 0.887 0.394 0.052 RESID 43 (I): -2.117 -0.139 -0.534 0.284 0.204 0.776 RESID 44 (S): -0.391 -0.171 0.391 1.688 ----- 0.585 RESID 45 (V): 2.262 -0.167 -0.376 0.677 0.123 0.113 RESID 46 (L): 0.592 -0.060 1.349 0.929 0.247 0.637 RESID 47 (L): 0.183 0.101 -0.651 -0.020 0.392 1.338 RESID 48 (S): 1.354 -0.198 -1.542 1.667 -0.217 0.344 RESID 49 (L): -0.374 -0.434 0.482 0.940 -0.226 0.721 RESID 50 (T): -0.480 -0.439 -0.329 1.532 ----- 0.296 RESID 51 (V): 0.096 -0.408 0.239 3.054 1.062 -0.123 RESID 52 (F): -3.185 -0.226 0.307 0.991 -0.084 0.588 RESID 53 (L): -1.166 0.523 0.838 0.354 0.735 1.059 RESID 54 (L): 0.420 -0.021 -0.672 0.635 1.181 0.607 RESID 55 (L): -1.466 -0.168 -0.304 0.517 0.102 1.003 RESID 56 (I): 0.267 -0.278 -0.261 0.982 0.611 0.543 RESID 57 (T): 0.862 -0.262 -1.532 0.735 -1.119 0.295 RESID 58 (E): -6.007 0.203 -1.218 -1.910 0.415 -1.002 RESID 59 (I): 2.281 0.011 -0.374 0.670 -0.032 0.178 RESID 60 (I): 1.062 0.421 ----- -1.879 2.531 -0.123 RESID 61 (P): ----- -0.058 0.059 -0.332 -0.180 ----- RESID 62 (S): 1.969 0.272 1.792 -0.121 0.835 -0.034 RESID 63 (T): -2.031 -0.200 0.235 0.890 -0.834 0.020 RESID 64 (S): -5.204 -0.220 -1.207 1.318 -0.323 -0.454 RESID 65 (S): 0.432 0.104 -0.695 -0.541 0.387 -0.544 RESID 66 (V): 4.515 0.000 -0.458 -0.946 0.775 0.037 RESID 67 (S): 2.657 -0.191 ----- 0.928 -0.882 0.593 RESID 68 (P): ----- -0.154 1.070 1.161 -0.422 ----- RESID 69 (S): 1.362 -0.117 0.991 1.013 -0.400 0.342 RESID 70 (I): -1.242 -0.084 0.892 2.398 -0.634 -0.247 RESID 71 (G): -0.088 ----- -0.761 0.326 ----- -0.089 RESID 72 (E): -0.296 -0.174 -0.157 1.840 -0.056 0.195 RESID 73 (Y): -4.316 -0.113 2.502 1.314 0.081 0.286 RESID 74 (L): 1.514 0.288 -0.731 0.242 -0.019 -0.112 RESID 75 (L): 0.633 -0.022 -0.405 0.223 0.153 0.756 RESID 76 (F): -1.542 -0.178 -0.669 1.199 0.543 0.346 RESID 77 (T): -0.730 -0.357 -0.220 2.072 ----- -0.010 RESID 78 (M): -1.318 0.060 0.839 -0.879 -0.890 0.657 RESID 79 (I): 3.086 -0.224 -1.253 1.720 0.751 0.597 RESID 80 (F): -1.433 -0.061 1.148 -0.040 -0.414 0.921 RESID 81 (V): 4.009 -0.232 0.604 1.429 0.881 0.227 RESID 82 (T): -1.523 -0.246 0.054 1.115 -0.573 0.737 RESID 83 (L): -0.922 -0.021 -0.384 0.768 0.517 1.064 RESID 84 (S): -1.650 0.037 0.044 1.773 0.272 0.065 RESID 85 (I): 2.717 -0.318 -0.735 0.780 -0.065 -0.011 RESID 86 (V): -2.093 -0.238 -0.339 1.113 -0.184 0.890 RESID 87 (I): -2.183 -0.152 -1.212 1.853 1.095 0.009 RESID 88 (T): -0.991 -0.449 -1.106 1.440 -0.717 -0.507 RESID 89 (V): -3.330 -0.376 -0.015 0.963 -0.280 0.606 RESID 90 (F): -2.978 0.139 -0.317 -0.094 0.949 0.028 RESID 91 (V): -2.718 0.128 -0.439 -0.832 -0.120 0.581 RESID 92 (L): 0.544 -0.123 0.253 -0.322 -0.047 0.480 RESID 93 (N): 0.453 0.099 -1.339 -1.580 0.665 0.149 RESID 94 (V): -0.911 0.197 -0.880 -2.034 -0.090 0.150 RESID 95 (H): 2.815 0.266 -0.863 -1.823 0.625 0.543 RESID 96 (H): 0.388 0.014 ----- 0.111 -1.153 -0.327 RESID 97 (R): -1.626 -0.390 0.474 0.640 -1.099 -0.032 RESID 98 (S): 3.977 -0.044 ----- 0.539 -0.847 -0.203 RESID 99 (P): ----- -0.070 0.271 -0.716 -0.467 ----- RESID 100 (E): 5.721 -0.042 1.379 0.142 0.246 0.349 RESID 101 (T): -2.021 -0.039 -0.953 -0.802 -0.021 0.055 RESID 102 (H): -2.925 0.497 -1.282 -2.913 -1.011 -0.379 RESID 103 (T): 2.249 -0.093 0.979 0.386 0.347 0.365 RESID 104 (G): -1.869 ----- 1.150 0.959 ----- 0.088 RESID 105 (G): -0.382 ----- 0.393 0.815 ----- -0.033 RESID 106 (G): -0.831 ----- 0.534 0.974 ----- 0.394 RESID 107 (G): -0.688 ----- -0.073 0.491 ----- 0.051 RESID 108 (G): 0.096 ----- -0.407 1.195 ----- -0.105 RESID 109 (I): -0.094 -0.065 -0.956 -0.716 -0.211 0.098 RESID 110 (D): 1.367 -0.293 -0.884 -1.365 0.744 -0.194 RESID 111 (R): 0.377 -0.246 -1.219 -0.129 0.279 -0.583 RESID 112 (I): -1.693 -0.293 -0.482 2.581 0.809 0.103 RESID 113 (F): -3.815 0.008 -0.170 -0.986 -0.377 -0.141 RESID 114 (L): 1.160 0.030 -0.035 0.324 0.743 -0.125 RESID 115 (W): -2.000 -0.003 0.325 1.141 -1.263 0.359 RESID 116 (M): -1.842 -0.148 -0.752 0.203 -0.814 0.755 RESID 117 (F): 1.029 0.035 -0.350 -0.506 0.926 0.580 RESID 118 (I): 3.784 -0.554 -0.375 1.515 -0.215 0.543 RESID 119 (I): -2.565 -0.390 -0.139 0.800 -0.735 0.987 RESID 120 (V): 1.288 -0.323 0.144 1.782 0.982 0.386 RESID 121 (C): -2.820 -0.256 0.541 0.980 0.516 0.423 RESID 122 (L): 1.362 -0.242 -0.559 0.852 0.552 0.704 RESID 123 (L): -2.297 -0.182 0.391 -0.298 0.975 0.923 RESID 124 (G): -0.664 ----- -2.251 -0.225 ----- 0.199 RESID 125 (T): -3.670 -0.106 -0.059 0.159 -0.629 0.332 RESID 126 (V): -2.291 -0.173 -0.587 -0.274 -0.203 0.211 RESID 127 (G): -2.254 ----- -1.793 0.105 ----- -0.117 RESID 128 (L): -3.521 -0.055 -0.765 -0.362 0.571 -0.146 RESID 129 (F): -2.668 0.086 -0.144 -2.579 -0.008 0.224 RESID 130 (L): -2.153 -0.418 ----- 1.830 ----- 0.467 RESID 131 (P): ----- -0.458 ----- 2.429 ----- ----- RESID 132 (P): ----- -0.144 -1.062 -0.462 -0.577 ----- RESID 133 (W): -4.252 0.186 -1.094 -2.356 -0.842 -0.961 RESID 134 (L): 2.502 -0.037 -1.784 0.349 1.281 -0.424 RESID 135 (A): -3.522 0.036 -0.911 -1.525 0.180 0.023 RESID 136 (G): -0.389 ----- -0.478 0.614 ----- 0.101 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 121 Average Difference: 0.611 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 130 Average Difference: 0.088 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 120 Average Difference: 0.260 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 129 Average Difference: -0.518 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 0.678 ppm Count: 110 Average Difference: -0.088 +/- 0.675 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 121 Average Difference: -0.222 +/- 0.444 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.114 -0.487 RESID 5 (E): HA 4.208 4.208 4.428 -0.220 RESID 5 (E): C 176.581 176.581 175.153 1.428 RESID 5 (E): CA 57.045 57.045 56.369 0.676 RESID 5 (E): CB 30.038 30.038 29.895 0.143 RESID 5 (E): H 8.003 8.003 8.246 -0.243 RESID 6 (L): N 121.267 121.267 122.187 -0.920 RESID 6 (L): HA 4.425 4.425 4.696 -0.271 RESID 6 (L): CA 55.635 55.635 53.422 2.213 RESID 6 (L): CB 41.296 41.296 41.803 -0.507 RESID 6 (L): H 8.104 8.104 7.890 0.214 RESID 7 (P): HA 4.399 4.399 4.576 -0.177 RESID 7 (P): C 178.408 178.408 177.982 0.426 RESID 7 (P): CA 64.712 64.712 62.085 2.627 RESID 7 (P): CB 31.917 31.917 32.847 -0.930 RESID 8 (L): N 121.835 121.835 121.028 0.807 RESID 8 (L): HA 4.089 4.089 4.128 -0.039 RESID 8 (L): C 177.902 177.902 178.353 -0.451 RESID 8 (L): CA 58.105 58.105 57.669 0.436 RESID 8 (L): CB 41.607 41.607 41.199 0.408 RESID 8 (L): H 8.162 8.162 8.580 -0.418 RESID 9 (F): N 118.342 118.342 119.087 -0.745 RESID 9 (F): HA 4.189 4.189 4.156 0.033 RESID 9 (F): C 177.596 177.596 177.116 0.480 RESID 9 (F): CA 61.114 61.114 61.193 -0.079 RESID 9 (F): CB 38.727 38.727 38.221 0.506 RESID 9 (F): H 8.318 8.318 8.206 0.112 RESID 10 (Y): N 117.584 117.584 118.897 -1.313 RESID 10 (Y): HA 4.154 4.154 3.797 0.357 RESID 10 (Y): C 177.630 177.630 177.309 0.321 RESID 10 (Y): CA 61.036 61.036 59.858 1.178 RESID 10 (Y): CB 38.660 38.660 38.117 0.543 RESID 10 (Y): H 8.105 8.105 8.411 -0.306 RESID 11 (T): N 115.563 115.563 116.608 -1.045 RESID 11 (T): HA 3.871 3.871 3.848 0.023 RESID 11 (T): C 175.955 175.955 176.548 -0.593 RESID 11 (T): CA 67.290 67.290 66.604 0.686 RESID 11 (T): CB 68.201 68.201 68.678 -0.477 RESID 11 (T): H 7.915 7.915 7.603 0.312 RESID 12 (I): N 119.727 119.727 120.120 -0.393 RESID 12 (I): HA 3.699 3.699 3.879 -0.180 RESID 12 (I): C 175.773 175.773 177.333 -1.560 RESID 12 (I): CA 64.699 64.699 62.847 1.852 RESID 12 (I): CB 38.096 38.096 36.799 1.297 RESID 12 (I): H 8.186 8.186 7.861 0.325 RESID 13 (N): N 114.190 114.190 118.362 -4.172 RESID 13 (N): HA 4.422 4.422 4.528 -0.106 RESID 13 (N): C 174.786 174.786 176.654 -1.868 RESID 13 (N): CA 55.555 55.555 55.258 0.297 RESID 13 (N): CB 39.358 39.358 38.677 0.681 RESID 13 (N): H 7.601 7.601 7.315 0.286 RESID 14 (L): N 115.031 115.031 119.480 -4.449 RESID 14 (L): HA 4.196 4.196 4.104 0.092 RESID 14 (L): C 177.540 177.540 178.149 -0.609 RESID 14 (L): CA 56.407 56.407 55.743 0.664 RESID 14 (L): CB 41.842 41.842 41.791 0.051 RESID 14 (L): H 7.390 7.390 7.371 0.019 RESID 15 (I): N 118.223 118.223 120.738 -2.515 RESID 15 (I): HA 3.613 3.613 3.679 -0.066 RESID 15 (I): CA 65.720 65.720 62.465 3.255 RESID 15 (I): CB 37.612 37.612 38.126 -0.514 RESID 15 (I): H 8.123 8.123 7.445 0.678 RESID 17 (P): HA 4.069 4.069 4.296 -0.227 RESID 17 (P): C 177.721 177.721 178.591 -0.870 RESID 17 (P): CA 66.761 66.761 65.477 1.284 RESID 17 (P): CB 30.742 30.742 30.736 0.006 RESID 18 (C): N 113.538 113.538 117.469 -3.931 RESID 18 (C): HA 4.008 4.008 4.078 -0.070 RESID 18 (C): C 177.683 177.683 177.017 0.666 RESID 18 (C): CA 64.500 64.500 62.991 1.509 RESID 18 (C): CB 26.873 26.873 26.496 0.377 RESID 18 (C): H 7.410 7.410 7.408 0.002 RESID 19 (L): N 122.545 122.545 119.123 3.422 RESID 19 (L): HA 3.999 3.999 4.138 -0.139 RESID 19 (L): C 178.608 178.608 178.995 -0.387 RESID 19 (L): CA 58.421 58.421 57.228 1.193 RESID 19 (L): CB 41.844 41.844 41.285 0.559 RESID 19 (L): H 8.635 8.635 7.378 1.257 RESID 20 (L): N 119.404 119.404 120.907 -1.503 RESID 20 (L): HA 4.006 4.006 3.900 0.106 RESID 20 (L): C 178.540 178.540 179.231 -0.691 RESID 20 (L): CA 58.799 58.799 58.518 0.281 RESID 20 (L): CB 41.999 41.999 42.110 -0.111 RESID 20 (L): H 8.392 8.392 7.498 0.894 RESID 21 (I): N 117.335 117.335 114.615 2.720 RESID 21 (I): HA 3.651 3.651 3.788 -0.137 RESID 21 (I): C 177.249 177.249 177.718 -0.469 RESID 21 (I): CA 65.261 65.261 64.860 0.401 RESID 21 (I): CB 37.960 37.960 37.357 0.603 RESID 21 (I): H 8.403 8.403 8.537 -0.134 RESID 22 (S): N 116.385 116.385 118.641 -2.256 RESID 22 (S): HA 4.056 4.056 4.304 -0.248 RESID 22 (S): C 176.813 176.813 176.792 0.021 RESID 22 (S): CA 63.866 63.866 62.083 1.783 RESID 22 (S): CB 62.898 62.898 62.480 0.418 RESID 22 (S): H 8.271 8.271 7.558 0.713 RESID 23 (C): N 119.001 119.001 120.747 -1.746 RESID 23 (C): HA 3.990 3.990 4.072 -0.082 RESID 23 (C): C 177.594 177.594 176.395 1.199 RESID 23 (C): CA 64.429 64.429 63.661 0.768 RESID 23 (C): CB 26.940 26.940 27.497 -0.557 RESID 23 (C): H 8.161 8.161 8.594 -0.433 RESID 24 (L): N 117.814 117.814 120.897 -3.083 RESID 24 (L): HA 3.977 3.977 3.847 0.130 RESID 24 (L): C 177.944 177.944 177.815 0.129 RESID 24 (L): CA 58.287 58.287 58.545 -0.258 RESID 24 (L): CB 41.903 41.903 42.052 -0.149 RESID 24 (L): H 8.106 8.106 7.548 0.558 RESID 25 (T): N 115.670 115.670 114.761 0.909 RESID 25 (T): HA 3.687 3.687 3.940 -0.253 RESID 25 (T): C 175.845 175.845 176.564 -0.719 RESID 25 (T): CA 68.306 68.306 66.932 1.374 RESID 25 (T): H 7.924 7.924 7.506 0.418 RESID 26 (V): N 118.809 118.809 121.251 -2.442 RESID 26 (V): HA 3.515 3.515 3.752 -0.237 RESID 26 (V): C 177.530 177.530 177.661 -0.131 RESID 26 (V): CA 67.281 67.281 66.054 1.227 RESID 26 (V): CB 31.724 31.724 31.181 0.543 RESID 26 (V): H 7.764 7.764 7.273 0.491 RESID 27 (L): N 117.958 117.958 121.394 -3.436 RESID 27 (L): HA 4.036 4.036 4.063 -0.027 RESID 27 (L): C 178.163 178.163 178.735 -0.572 RESID 27 (L): CA 58.509 58.509 58.001 0.508 RESID 27 (L): CB 41.919 41.919 41.039 0.880 RESID 27 (L): H 7.912 7.912 8.168 -0.256 RESID 28 (V): N 114.472 114.472 115.857 -1.385 RESID 28 (V): HA 3.535 3.535 3.807 -0.272 RESID 28 (V): C 176.871 176.871 177.941 -1.070 RESID 28 (V): CA 65.977 65.977 65.236 0.741 RESID 28 (V): CB 31.934 31.934 30.610 1.324 RESID 28 (V): H 7.892 7.892 7.618 0.274 RESID 29 (F): N 115.206 115.206 117.295 -2.089 RESID 29 (F): HA 4.203 4.203 4.177 0.026 RESID 29 (F): C 176.614 176.614 176.148 0.466 RESID 29 (F): CA 60.964 60.964 60.911 0.053 RESID 29 (F): CB 39.752 39.752 38.904 0.848 RESID 29 (F): H 7.748 7.748 7.710 0.038 RESID 30 (Y): N 115.975 115.975 118.073 -2.098 RESID 30 (Y): HA 4.322 4.322 4.676 -0.354 RESID 30 (Y): C 175.553 175.553 176.104 -0.551 RESID 30 (Y): CA 59.598 59.598 59.657 -0.059 RESID 30 (Y): CB 39.763 39.763 40.726 -0.963 RESID 30 (Y): H 7.985 7.985 7.563 0.422 RESID 31 (L): N 120.780 120.780 121.178 -0.398 RESID 31 (L): HA 4.427 4.427 4.887 -0.460 RESID 31 (L): CA 54.665 54.665 51.973 2.692 RESID 31 (L): CB 42.388 42.388 43.617 -1.229 RESID 31 (L): H 7.643 7.643 7.818 -0.175 RESID 34 (E): C 176.271 176.271 176.174 0.097 RESID 34 (E): CA 57.590 57.590 56.862 0.728 RESID 35 (C): N 116.430 116.430 119.079 -2.649 RESID 35 (C): HA 4.367 4.367 4.404 -0.037 RESID 35 (C): C 175.198 175.198 175.425 -0.227 RESID 35 (C): CA 60.293 60.293 59.356 0.937 RESID 35 (C): CB 28.130 28.130 27.858 0.272 RESID 35 (C): H 7.970 7.970 8.405 -0.435 RESID 36 (G): N 108.315 108.315 107.931 0.384 RESID 36 (G): C 174.610 174.610 174.933 -0.323 RESID 36 (G): CA 46.004 46.004 45.147 0.857 RESID 36 (G): H 8.120 8.120 7.795 0.325 RESID 37 (E): N 121.347 121.347 120.893 0.454 RESID 37 (E): HA 4.047 4.047 3.977 0.070 RESID 37 (E): C 177.338 177.338 178.176 -0.838 RESID 37 (E): CA 58.507 58.507 59.985 -1.478 RESID 37 (E): CB 29.570 29.570 29.681 -0.111 RESID 37 (E): H 8.423 8.423 8.695 -0.272 RESID 38 (K): N 123.788 123.788 119.266 4.522 RESID 38 (K): HA 4.196 4.196 4.114 0.082 RESID 38 (K): C 177.976 177.976 179.027 -1.051 RESID 38 (K): CA 58.273 58.273 59.581 -1.308 RESID 38 (K): CB 31.649 31.649 31.623 0.026 RESID 38 (K): H 8.211 8.211 8.321 -0.110 RESID 39 (I): N 115.675 115.675 119.877 -4.202 RESID 39 (I): HA 3.608 3.608 3.698 -0.090 RESID 39 (I): C 177.204 177.204 178.188 -0.984 RESID 39 (I): CA 65.501 65.501 64.769 0.732 RESID 39 (I): H 7.933 7.933 7.999 -0.066 RESID 40 (T): N 117.411 117.411 115.957 1.454 RESID 40 (T): HA 3.844 3.844 3.978 -0.134 RESID 40 (T): C 175.983 175.983 176.729 -0.746 RESID 40 (T): CA 67.360 67.360 66.808 0.552 RESID 40 (T): H 8.362 8.362 8.230 0.132 RESID 41 (L): N 123.059 123.059 122.603 0.456 RESID 41 (L): HA 4.016 4.016 4.209 -0.193 RESID 41 (L): C 178.914 178.914 178.762 0.152 RESID 41 (L): CA 58.366 58.366 57.608 0.758 RESID 41 (L): CB 42.050 42.050 41.012 1.038 RESID 41 (L): H 8.282 8.282 7.764 0.518 RESID 42 (C): N 118.762 118.762 118.570 0.192 RESID 42 (C): HA 3.936 3.936 4.108 -0.172 RESID 42 (C): C 176.607 176.607 177.436 -0.829 RESID 42 (C): CA 64.317 64.317 63.277 1.040 RESID 42 (C): CB 26.919 26.919 27.276 -0.357 RESID 42 (C): H 8.195 8.195 7.974 0.221 RESID 43 (I): N 117.589 117.589 120.856 -3.267 RESID 43 (I): HA 3.607 3.607 3.708 -0.101 RESID 43 (I): C 177.323 177.323 177.616 -0.293 RESID 43 (I): CA 65.249 65.249 64.919 0.330 RESID 43 (I): CB 38.038 38.038 37.982 0.056 RESID 43 (I): H 8.428 8.428 7.598 0.830 RESID 44 (S): N 115.950 115.950 116.709 -0.759 RESID 44 (S): HA 4.012 4.012 4.057 -0.045 RESID 44 (S): C 176.965 176.965 176.753 0.212 RESID 44 (S): CA 63.575 63.575 62.118 1.457 RESID 44 (S): H 7.984 7.984 8.167 -0.183 RESID 45 (V): N 123.544 123.544 121.104 2.440 RESID 45 (V): HA 3.548 3.548 3.722 -0.174 RESID 45 (V): C 177.139 177.139 177.853 -0.714 RESID 45 (V): CA 67.233 67.233 66.005 1.228 RESID 45 (V): CB 31.642 31.642 31.854 -0.212 RESID 45 (V): H 8.280 8.280 8.057 0.223 RESID 46 (L): N 119.883 119.883 120.645 -0.762 RESID 46 (L): HA 3.943 3.943 4.062 -0.119 RESID 46 (L): C 180.125 180.125 178.353 1.772 RESID 46 (L): CA 58.600 58.600 57.937 0.663 RESID 46 (L): CB 42.012 42.012 41.954 0.058 RESID 46 (L): H 8.117 8.117 7.518 0.599 RESID 47 (L): N 120.193 120.193 120.091 0.102 RESID 47 (L): HA 4.004 4.004 3.837 0.167 RESID 47 (L): C 178.370 178.370 179.064 -0.694 RESID 47 (L): CA 58.426 58.426 58.411 0.015 RESID 47 (L): CB 42.055 42.055 41.809 0.246 RESID 47 (L): H 8.933 8.933 8.440 0.493 RESID 48 (S): N 115.861 115.861 114.099 1.762 RESID 48 (S): HA 4.013 4.013 4.263 -0.250 RESID 48 (S): C 175.642 175.642 176.847 -1.205 RESID 48 (S): CA 63.571 63.571 61.365 2.205 RESID 48 (S): CB 62.879 62.879 62.770 0.109 RESID 48 (S): H 7.996 7.996 7.704 0.292 RESID 49 (L): N 120.673 120.673 123.447 -2.774 RESID 49 (L): HA 4.035 4.035 4.287 -0.252 RESID 49 (L): C 178.229 178.229 178.368 -0.139 RESID 49 (L): CA 58.283 58.283 58.420 -0.137 RESID 49 (L): CB 41.946 41.946 41.926 0.020 RESID 49 (L): H 8.352 8.352 8.141 0.211 RESID 50 (T): N 115.582 115.582 114.526 1.056 RESID 50 (T): HA 3.672 3.672 4.102 -0.430 RESID 50 (T): C 175.877 175.877 176.523 -0.646 RESID 50 (T): CA 68.628 68.628 66.195 2.433 RESID 50 (T): H 7.937 7.937 8.029 -0.092 RESID 51 (V): N 119.774 119.774 122.442 -2.668 RESID 51 (V): HA 3.498 3.498 3.852 -0.354 RESID 51 (V): C 177.162 177.162 177.619 -0.457 RESID 51 (V): CA 67.585 67.585 66.573 1.012 RESID 51 (V): CB 31.521 31.521 31.628 -0.107 RESID 51 (V): H 8.115 8.115 7.531 0.584 RESID 52 (F): N 118.808 118.808 120.458 -1.650 RESID 52 (F): HA 4.122 4.122 4.335 -0.213 RESID 52 (F): C 176.697 176.697 176.650 0.047 RESID 52 (F): CA 61.771 61.771 60.376 1.395 RESID 52 (F): CB 39.262 39.262 39.206 0.056 RESID 52 (F): H 8.256 8.256 8.688 -0.432 RESID 53 (L): N 117.267 117.267 121.436 -4.169 RESID 53 (L): HA 3.893 3.893 3.563 0.330 RESID 53 (L): C 179.319 179.319 177.689 1.630 RESID 53 (L): CA 57.985 57.985 57.765 0.220 RESID 53 (L): CB 41.827 41.827 41.353 0.473 RESID 53 (L): H 8.443 8.443 7.603 0.840 RESID 54 (L): N 119.762 119.762 118.852 0.910 RESID 54 (L): HA 4.054 4.054 3.955 0.099 RESID 54 (L): C 178.827 178.827 178.927 -0.100 RESID 54 (L): CA 58.105 58.105 57.625 0.480 RESID 54 (L): CB 41.947 41.947 41.925 0.022 RESID 54 (L): H 8.205 8.205 7.344 0.861 RESID 55 (L): N 118.585 118.585 117.914 0.671 RESID 55 (L): HA 4.077 4.077 3.977 0.100 RESID 55 (L): C 178.909 178.909 178.860 0.049 RESID 55 (L): CA 58.108 58.108 57.894 0.214 RESID 55 (L): CB 41.979 41.979 40.960 1.019 RESID 55 (L): H 8.179 8.179 7.456 0.723 RESID 56 (I): N 116.079 116.079 115.310 0.769 RESID 56 (I): HA 3.729 3.729 4.001 -0.272 RESID 56 (I): C 176.988 176.988 177.594 -0.606 RESID 56 (I): CA 64.257 64.257 63.785 0.472 RESID 56 (I): CB 37.417 37.417 36.779 0.638 RESID 56 (I): H 8.040 8.040 7.296 0.744 RESID 57 (T): N 110.105 110.105 112.519 -2.414 RESID 57 (T): HA 4.015 4.015 4.117 -0.102 RESID 57 (T): C 175.435 175.435 176.056 -0.621 RESID 57 (T): CA 65.067 65.067 65.300 -0.233 RESID 57 (T): CB 69.179 69.179 68.458 0.721 RESID 57 (T): H 7.655 7.655 7.541 0.114 RESID 58 (E): N 117.313 117.313 120.437 -3.124 RESID 58 (E): HA 4.333 4.333 4.321 0.012 RESID 58 (E): C 176.940 176.940 178.102 -1.162 RESID 58 (E): CA 57.068 57.068 57.794 -0.726 RESID 58 (E): CB 29.396 29.396 29.882 -0.486 RESID 58 (E): H 7.521 7.521 7.810 -0.289 RESID 59 (I): N 114.870 114.870 114.165 0.705 RESID 59 (I): HA 4.089 4.089 4.055 0.034 RESID 59 (I): C 175.456 175.456 176.268 -0.812 RESID 59 (I): CA 62.434 62.434 62.453 -0.019 RESID 59 (I): CB 38.657 38.657 38.927 -0.270 RESID 59 (I): H 7.579 7.579 7.218 0.361 RESID 60 (I): N 119.354 119.354 117.432 1.922 RESID 60 (I): HA 4.304 4.304 3.891 0.413 RESID 60 (I): CA 59.617 59.617 61.460 -1.843 RESID 60 (I): CB 38.862 38.862 36.449 2.413 RESID 60 (I): H 7.629 7.629 7.777 -0.148 RESID 61 (P): HA 4.400 4.400 4.326 0.074 RESID 61 (P): C 177.144 177.144 177.229 -0.085 RESID 61 (P): CA 63.808 63.808 63.837 -0.029 RESID 61 (P): CB 31.882 31.882 32.203 -0.321 RESID 62 (S): N 114.474 114.474 114.519 -0.045 RESID 62 (S): HA 4.434 4.434 4.454 -0.020 RESID 62 (S): C 175.161 175.161 174.131 1.030 RESID 62 (S): CA 59.047 59.047 58.167 0.880 RESID 62 (S): CB 63.704 63.704 61.155 2.549 RESID 62 (S): H 8.186 8.186 7.917 0.269 RESID 63 (T): N 113.573 113.573 117.577 -4.004 RESID 63 (T): HA 4.319 4.319 4.444 -0.125 RESID 63 (T): C 174.834 174.834 173.621 1.213 RESID 63 (T): CA 62.377 62.377 62.305 0.072 RESID 63 (T): CB 69.422 69.422 69.130 0.292 RESID 63 (T): H 7.963 7.963 7.949 0.014 RESID 64 (S): N 116.598 116.598 117.124 -0.526 RESID 64 (S): HA 4.428 4.428 4.735 -0.307 RESID 64 (S): C 174.618 174.618 173.038 1.580 RESID 64 (S): CA 59.045 59.045 57.908 1.137 RESID 64 (S): CB 63.700 63.700 64.699 -0.999 RESID 64 (S): H 8.052 8.052 8.096 -0.044 RESID 65 (S): N 116.673 116.673 117.006 -0.333 RESID 65 (S): HA 4.432 4.432 4.736 -0.304 RESID 65 (S): C 174.335 174.335 174.924 -0.589 RESID 65 (S): CA 58.927 58.927 58.043 0.884 RESID 65 (S): CB 63.621 63.621 63.411 0.210 RESID 65 (S): H 8.114 8.114 8.463 -0.349 RESID 66 (V): N 119.054 119.054 116.759 2.295 RESID 66 (V): HA 4.170 4.170 4.327 -0.157 RESID 66 (V): C 175.278 175.278 175.236 0.042 RESID 66 (V): CA 62.062 62.062 62.876 -0.814 RESID 66 (V): CB 32.629 32.629 32.565 0.065 RESID 66 (V): H 7.740 7.740 7.848 -0.108 RESID 67 (S): N 118.882 118.882 115.516 3.366 RESID 67 (S): HA 4.704 4.704 4.704 -0.000 RESID 67 (S): CA 56.715 56.715 56.740 -0.026 RESID 67 (S): CB 63.624 63.624 65.000 -1.376 RESID 67 (S): H 8.060 8.060 7.579 0.481 RESID 68 (P): HA 4.400 4.400 4.479 -0.079 RESID 68 (P): C 176.925 176.925 175.868 1.057 RESID 68 (P): CA 63.748 63.748 62.697 1.051 RESID 68 (P): CB 32.005 32.005 32.150 -0.145 RESID 69 (S): N 114.930 114.930 114.727 0.203 RESID 69 (S): HA 4.422 4.422 4.660 -0.238 RESID 69 (S): C 175.617 175.617 175.457 0.160 RESID 69 (S): CA 58.697 58.697 56.921 1.776 RESID 69 (S): CB 63.804 63.804 65.024 -1.220 RESID 69 (S): H 8.205 8.205 8.251 -0.046 RESID 70 (I): N 120.840 120.840 125.045 -4.205 RESID 70 (I): HA 3.992 3.992 4.084 -0.092 RESID 70 (I): C 177.524 177.524 176.892 0.632 RESID 70 (I): CA 64.335 64.335 61.891 2.444 RESID 70 (I): CB 37.460 37.460 38.236 -0.776 RESID 70 (I): H 8.283 8.283 8.846 -0.563 RESID 71 (G): N 107.823 107.823 107.789 0.034 RESID 71 (G): C 175.296 175.296 176.096 -0.800 RESID 71 (G): CA 47.455 47.455 47.063 0.392 RESID 71 (G): H 8.557 8.557 8.663 -0.106 RESID 72 (E): N 120.835 120.835 120.788 0.047 RESID 72 (E): HA 3.847 3.847 4.101 -0.254 RESID 72 (E): C 178.198 178.198 178.205 -0.007 RESID 72 (E): CA 60.117 60.117 58.065 2.052 RESID 72 (E): CB 29.393 29.393 29.620 -0.227 RESID 72 (E): H 7.922 7.922 7.712 0.210 RESID 73 (Y): N 117.375 117.375 122.041 -4.666 RESID 73 (Y): HA 4.162 4.162 4.289 -0.127 RESID 73 (Y): C 179.912 179.912 177.400 2.512 RESID 73 (Y): CA 62.155 62.155 61.100 1.055 RESID 73 (Y): CB 38.766 38.766 38.712 0.054 RESID 73 (Y): H 8.062 8.062 7.847 0.215 RESID 74 (L): N 121.493 121.493 119.233 2.260 RESID 74 (L): HA 4.049 4.049 3.724 0.325 RESID 74 (L): C 178.063 178.063 178.376 -0.313 RESID 74 (L): CA 58.495 58.495 57.381 1.114 RESID 74 (L): CB 41.847 41.847 41.810 0.037 RESID 74 (L): H 8.552 8.552 8.911 -0.359 RESID 75 (L): N 120.375 120.375 120.401 -0.026 RESID 75 (L): HA 4.040 4.040 4.061 -0.021 RESID 75 (L): C 178.515 178.515 178.767 -0.252 RESID 75 (L): CA 58.638 58.638 58.325 0.313 RESID 75 (L): CB 42.039 42.039 42.048 -0.009 RESID 75 (L): H 8.276 8.276 7.449 0.827 RESID 76 (F): N 116.626 116.626 117.775 -1.149 RESID 76 (F): HA 4.079 4.079 4.251 -0.172 RESID 76 (F): C 177.399 177.399 178.098 -0.699 RESID 76 (F): CA 61.734 61.734 60.417 1.317 RESID 76 (F): CB 38.741 38.741 38.415 0.326 RESID 76 (F): H 8.454 8.454 8.056 0.398 RESID 77 (T): N 116.080 116.080 116.795 -0.715 RESID 77 (T): HA 3.687 3.687 3.927 -0.240 RESID 77 (T): C 176.018 176.018 176.467 -0.449 RESID 77 (T): CA 68.640 68.640 67.111 1.529 RESID 77 (T): H 8.224 8.224 8.229 -0.005 RESID 78 (M): N 119.394 119.394 120.363 -0.969 RESID 78 (M): HA 4.129 4.129 4.080 0.049 RESID 78 (M): C 179.608 179.608 178.958 0.650 RESID 78 (M): CA 58.831 58.831 59.501 -0.670 RESID 78 (M): CB 31.590 31.590 32.429 -0.839 RESID 78 (M): H 8.372 8.372 7.590 0.782 RESID 79 (I): N 121.819 121.819 118.858 2.961 RESID 79 (I): HA 3.550 3.550 3.795 -0.245 RESID 79 (I): C 176.426 176.426 177.708 -1.282 RESID 79 (I): CA 65.876 65.876 64.040 1.836 RESID 79 (I): CB 37.673 37.673 37.019 0.654 RESID 79 (I): H 8.391 8.391 7.566 0.825 RESID 80 (F): N 119.916 119.916 121.330 -1.414 RESID 80 (F): HA 4.053 4.053 4.135 -0.082 RESID 80 (F): C 178.568 178.568 177.536 1.032 RESID 80 (F): CA 62.307 62.307 62.285 0.022 RESID 80 (F): CB 38.774 38.774 39.723 -0.949 RESID 80 (F): H 8.479 8.479 7.725 0.754 RESID 81 (V): N 120.191 120.191 115.285 4.906 RESID 81 (V): HA 3.453 3.453 3.693 -0.240 RESID 81 (V): C 178.225 178.225 177.423 0.802 RESID 81 (V): CA 67.408 67.408 66.323 1.085 RESID 81 (V): CB 31.556 31.556 31.473 0.083 RESID 81 (V): H 8.928 8.928 8.899 0.029 RESID 82 (T): N 115.930 115.930 118.016 -2.086 RESID 82 (T): HA 3.636 3.636 3.971 -0.335 RESID 82 (T): C 176.420 176.420 176.509 -0.089 RESID 82 (T): CA 68.570 68.570 67.023 1.547 RESID 82 (T): CB 68.202 68.202 68.524 -0.322 RESID 82 (T): H 7.969 7.969 7.556 0.413 RESID 83 (L): N 119.780 119.780 119.295 0.485 RESID 83 (L): HA 3.847 3.847 4.129 -0.282 RESID 83 (L): C 178.214 178.214 178.457 -0.243 RESID 83 (L): CA 58.237 58.237 58.114 0.123 RESID 83 (L): CB 41.791 41.791 41.062 0.729 RESID 83 (L): H 8.483 8.483 7.402 1.081 RESID 84 (S): N 114.559 114.559 116.420 -1.861 RESID 84 (S): HA 4.099 4.099 4.046 0.053 RESID 84 (S): C 176.799 176.799 176.517 0.282 RESID 84 (S): CA 63.609 63.609 63.111 0.498 RESID 84 (S): CB 63.110 63.110 63.089 0.021 RESID 84 (S): H 8.023 8.023 7.459 0.564 RESID 85 (I): N 123.962 123.962 121.718 2.244 RESID 85 (I): HA 3.604 3.604 3.799 -0.195 RESID 85 (I): C 177.487 177.487 177.801 -0.314 RESID 85 (I): CA 65.759 65.759 65.088 0.671 RESID 85 (I): CB 37.887 37.887 37.806 0.081 RESID 85 (I): H 8.054 8.054 8.272 -0.218 RESID 86 (V): N 118.744 118.744 120.559 -1.815 RESID 86 (V): HA 3.519 3.519 3.590 -0.071 RESID 86 (V): C 177.557 177.557 177.953 -0.396 RESID 86 (V): CA 67.535 67.535 66.522 1.013 RESID 86 (V): CB 31.466 31.466 31.616 -0.150 RESID 86 (V): H 8.158 8.158 7.387 0.771 RESID 87 (I): N 117.206 117.206 120.428 -3.222 RESID 87 (I): HA 3.604 3.604 4.008 -0.404 RESID 87 (I): C 177.283 177.283 178.503 -1.220 RESID 87 (I): CA 65.676 65.676 64.431 1.245 RESID 87 (I): CB 37.589 37.589 36.848 0.741 RESID 87 (I): H 8.459 8.459 8.376 0.083 RESID 88 (T): N 116.158 116.158 116.497 -0.339 RESID 88 (T): HA 3.672 3.672 4.140 -0.468 RESID 88 (T): C 175.485 175.485 177.359 -1.874 RESID 88 (T): CA 68.549 68.549 67.659 0.891 RESID 88 (T): CB 68.127 68.127 68.603 -0.476 RESID 88 (T): H 7.776 7.776 8.511 -0.735 RESID 89 (V): N 117.985 117.985 120.973 -2.988 RESID 89 (V): HA 3.543 3.543 3.716 -0.173 RESID 89 (V): C 177.393 177.393 177.769 -0.376 RESID 89 (V): CA 66.590 66.590 65.966 0.624 RESID 89 (V): CB 31.778 31.778 31.660 0.118 RESID 89 (V): H 8.206 8.206 7.436 0.770 RESID 90 (F): N 116.709 116.709 119.197 -2.488 RESID 90 (F): HA 4.378 4.378 4.208 0.170 RESID 90 (F): C 177.305 177.305 177.673 -0.368 RESID 90 (F): CA 61.119 61.119 61.404 -0.285 RESID 90 (F): CB 39.385 39.385 38.339 1.046 RESID 90 (F): H 7.956 7.956 7.562 0.394 RESID 91 (V): N 116.565 116.565 119.102 -2.537 RESID 91 (V): HA 3.835 3.835 3.650 0.185 RESID 91 (V): C 176.927 176.927 176.651 0.276 RESID 91 (V): CA 65.347 65.347 66.169 -0.822 RESID 91 (V): CB 31.867 31.867 31.940 -0.073 RESID 91 (V): H 8.239 8.239 8.523 -0.284 RESID 92 (L): N 117.443 117.443 116.369 1.074 RESID 92 (L): HA 4.194 4.194 4.280 -0.086 RESID 92 (L): C 177.180 177.180 177.813 -0.633 RESID 92 (L): CA 56.184 56.184 55.702 0.482 RESID 92 (L): CB 41.944 41.944 42.308 -0.364 RESID 92 (L): H 7.967 7.967 7.499 0.468 RESID 93 (N): N 116.705 116.705 117.350 -0.645 RESID 93 (N): HA 4.647 4.647 4.593 0.054 RESID 93 (N): C 175.129 175.129 175.310 -0.181 RESID 93 (N): CA 53.854 53.854 55.175 -1.321 RESID 93 (N): CB 39.395 39.395 39.410 -0.015 RESID 93 (N): H 7.683 7.683 7.449 0.234 RESID 94 (V): N 118.224 118.224 114.132 4.092 RESID 94 (V): HA 3.961 3.961 4.285 -0.324 RESID 94 (V): C 175.600 175.600 173.739 1.861 RESID 94 (V): CA 62.825 62.825 61.030 1.795 RESID 94 (V): CB 32.214 32.214 35.263 -3.049 RESID 94 (V): H 7.627 7.627 7.800 -0.173 RESID 95 (H): N 120.999 120.999 117.983 3.016 RESID 95 (H): HA 4.593 4.593 4.946 -0.353 RESID 95 (H): C 174.146 174.146 174.144 0.002 RESID 95 (H): CA 55.666 55.666 55.915 -0.249 RESID 95 (H): CB 29.736 29.736 30.351 -0.615 RESID 95 (H): H 8.263 8.263 8.458 -0.195 RESID 96 (H): N 122.740 122.740 121.035 1.705 RESID 96 (H): HA 4.633 4.633 4.741 -0.108 RESID 96 (H): CA 55.895 55.895 57.066 -1.171 RESID 96 (H): CB 29.750 29.750 31.109 -1.359 RESID 96 (H): H 8.298 8.298 8.672 -0.374 RESID 97 (R): N 118.503 118.503 121.456 -2.953 RESID 97 (R): HA 4.312 4.312 4.721 -0.409 RESID 97 (R): C 175.776 175.776 175.428 0.348 RESID 97 (R): CA 56.225 56.225 55.160 1.065 RESID 97 (R): CB 30.912 30.912 30.869 0.043 RESID 97 (R): H 8.250 8.250 8.293 -0.043 RESID 98 (S): N 118.482 118.482 118.855 -0.373 RESID 98 (S): HA 4.722 4.722 4.862 -0.140 RESID 98 (S): CA 56.547 56.547 57.707 -1.160 RESID 98 (S): CB 63.624 63.624 63.634 -0.010 RESID 98 (S): H 8.254 8.254 8.296 -0.042 RESID 99 (P): HA 4.403 4.403 4.419 -0.016 RESID 99 (P): C 176.899 176.899 176.499 0.400 RESID 99 (P): CA 63.701 63.701 63.556 0.145 RESID 99 (P): CB 31.949 31.949 32.174 -0.225 RESID 100 (E): N 120.187 120.187 116.682 3.505 RESID 100 (E): HA 4.288 4.288 3.958 0.330 RESID 100 (E): C 176.593 176.593 175.755 0.838 RESID 100 (E): CA 56.722 56.722 56.532 0.190 RESID 100 (E): CB 29.999 29.999 28.891 1.108 RESID 100 (E): H 8.401 8.401 8.372 0.029 RESID 101 (T): N 113.968 113.968 110.611 3.357 RESID 101 (T): HA 4.286 4.286 4.083 0.203 RESID 101 (T): C 174.525 174.525 174.687 -0.162 RESID 101 (T): CA 61.956 61.956 63.794 -1.838 RESID 101 (T): CB 69.697 69.697 68.906 0.791 RESID 101 (T): H 7.945 7.945 7.936 0.009 RESID 102 (H): N 120.322 120.322 117.133 3.189 RESID 102 (H): HA 4.741 4.741 4.807 -0.066 RESID 102 (H): C 174.783 174.783 174.012 0.771 RESID 102 (H): CA 55.701 55.701 53.387 2.314 RESID 102 (H): CB 29.093 29.093 31.144 -2.051 RESID 102 (H): H 8.455 8.455 7.016 1.439 RESID 103 (T): N 114.282 114.282 111.598 2.684 RESID 103 (T): HA 4.352 4.352 4.477 -0.125 RESID 103 (T): C 175.104 175.104 175.660 -0.556 RESID 103 (T): CA 62.057 62.057 61.087 0.970 RESID 103 (T): CB 69.966 69.966 69.367 0.599 RESID 103 (T): H 8.069 8.069 8.274 -0.205 RESID 104 (G): N 111.159 111.159 113.968 -2.809 RESID 104 (G): C 174.776 174.776 173.738 1.038 RESID 104 (G): CA 45.588 45.588 44.872 0.716 RESID 104 (G): H 8.393 8.393 8.709 -0.316 RESID 105 (G): N 108.657 108.657 109.329 -0.672 RESID 105 (G): C 174.957 174.957 173.729 1.228 RESID 105 (G): CA 45.612 45.612 45.489 0.123 RESID 105 (G): H 8.275 8.275 8.415 -0.140 RESID 106 (G): N 108.870 108.870 107.518 1.352 RESID 106 (G): C 174.877 174.877 173.040 1.837 RESID 106 (G): CA 45.665 45.665 44.713 0.952 RESID 106 (G): H 8.357 8.357 7.699 0.658 RESID 107 (G): N 108.476 108.476 106.498 1.978 RESID 107 (G): C 174.877 174.877 173.456 1.421 RESID 107 (G): CA 45.696 45.696 45.967 -0.271 RESID 107 (G): H 8.330 8.330 8.004 0.326 RESID 108 (G): N 108.486 108.486 109.383 -0.897 RESID 108 (G): C 175.345 175.345 175.558 -0.213 RESID 108 (G): CA 45.763 45.763 44.648 1.115 RESID 108 (G): H 8.328 8.328 8.160 0.168 RESID 109 (I): N 120.433 120.433 120.086 0.347 RESID 109 (I): HA 3.968 3.968 3.990 -0.022 RESID 109 (I): C 176.127 176.127 177.207 -1.080 RESID 109 (I): CA 62.735 62.735 63.892 -1.157 RESID 109 (I): CB 38.125 38.125 38.065 0.060 RESID 109 (I): H 8.192 8.192 7.884 0.308 RESID 110 (D): N 121.148 121.148 118.905 2.243 RESID 110 (D): HA 4.306 4.306 4.337 -0.031 RESID 110 (D): C 177.651 177.651 178.059 -0.408 RESID 110 (D): CA 56.776 56.776 58.998 -2.222 RESID 110 (D): CB 41.097 41.097 40.731 0.366 RESID 110 (D): H 8.427 8.427 8.696 -0.269 RESID 111 (R): N 119.228 119.228 119.350 -0.122 RESID 111 (R): HA 3.996 3.996 4.350 -0.354 RESID 111 (R): C 177.786 177.786 178.810 -1.024 RESID 111 (R): CA 58.942 58.942 59.163 -0.221 RESID 111 (R): CB 30.196 30.196 30.012 0.184 RESID 111 (R): H 7.850 7.850 8.454 -0.604 RESID 112 (I): N 118.000 118.000 119.622 -1.622 RESID 112 (I): HA 3.813 3.813 4.136 -0.324 RESID 112 (I): C 177.496 177.496 177.954 -0.458 RESID 112 (I): CA 64.812 64.812 62.238 2.574 RESID 112 (I): CB 37.727 37.727 36.946 0.781 RESID 112 (I): H 7.764 7.764 7.746 0.018 RESID 113 (F): N 118.367 118.367 122.078 -3.711 RESID 113 (F): HA 4.255 4.255 4.280 -0.025 RESID 113 (F): C 177.218 177.218 177.432 -0.214 RESID 113 (F): CA 61.433 61.433 62.375 -0.942 RESID 113 (F): CB 38.807 38.807 39.184 -0.377 RESID 113 (F): H 7.963 7.963 7.968 -0.005 RESID 114 (L): N 118.921 118.921 117.260 1.661 RESID 114 (L): HA 3.997 3.997 3.999 -0.002 RESID 114 (L): C 178.297 178.297 178.499 -0.202 RESID 114 (L): CA 58.611 58.611 58.254 0.357 RESID 114 (L): CB 41.952 41.952 41.395 0.556 RESID 114 (L): H 7.939 7.939 8.143 -0.204 RESID 115 (W): N 117.464 117.464 119.481 -2.017 RESID 115 (W): HA 4.374 4.374 4.413 -0.039 RESID 115 (W): C 178.572 178.572 178.261 0.311 RESID 115 (W): CA 60.922 60.922 59.800 1.122 RESID 115 (W): CB 28.507 28.507 29.806 -1.299 RESID 115 (W): H 7.969 7.969 7.663 0.306 RESID 116 (M): N 117.069 117.069 119.006 -1.937 RESID 116 (M): HA 4.065 4.065 4.229 -0.164 RESID 116 (M): C 177.425 177.425 178.189 -0.764 RESID 116 (M): CA 59.289 59.289 59.186 0.103 RESID 116 (M): CB 31.692 31.692 32.549 -0.857 RESID 116 (M): H 8.465 8.465 7.745 0.720 RESID 117 (F): N 118.755 118.755 117.504 1.251 RESID 117 (F): HA 4.099 4.099 4.068 0.031 RESID 117 (F): C 177.965 177.965 178.234 -0.269 RESID 117 (F): CA 61.708 61.708 62.199 -0.491 RESID 117 (F): CB 39.185 39.185 38.267 0.918 RESID 117 (F): H 8.418 8.418 7.859 0.559 RESID 118 (I): N 119.133 119.133 115.316 3.817 RESID 118 (I): HA 3.344 3.344 3.910 -0.566 RESID 118 (I): C 177.244 177.244 177.575 -0.331 RESID 118 (I): CA 65.825 65.825 64.276 1.549 RESID 118 (I): CB 37.548 37.548 37.781 -0.233 RESID 118 (I): H 8.266 8.266 7.741 0.525 RESID 119 (I): N 118.846 118.846 121.539 -2.693 RESID 119 (I): HA 3.572 3.572 3.967 -0.395 RESID 119 (I): C 177.523 177.523 177.515 0.008 RESID 119 (I): CA 65.889 65.889 65.230 0.659 RESID 119 (I): CB 37.564 37.564 38.276 -0.712 RESID 119 (I): H 8.308 8.308 7.360 0.948 RESID 120 (V): N 119.228 119.228 118.055 1.173 RESID 120 (V): HA 3.508 3.508 3.879 -0.371 RESID 120 (V): C 177.651 177.651 177.189 0.462 RESID 120 (V): CA 67.601 67.601 64.599 3.002 RESID 120 (V): CB 31.406 31.406 30.155 1.251 RESID 120 (V): H 8.399 8.399 7.947 0.452 RESID 121 (C): N 117.151 117.151 119.744 -2.593 RESID 121 (C): HA 3.903 3.903 4.072 -0.169 RESID 121 (C): C 177.719 177.719 177.071 0.648 RESID 121 (C): CA 64.298 64.298 64.342 -0.044 RESID 121 (C): CB 26.677 26.677 27.148 -0.471 RESID 121 (C): H 8.008 8.008 7.460 0.549 RESID 122 (L): N 121.402 121.402 119.548 1.854 RESID 122 (L): HA 3.983 3.983 4.173 -0.190 RESID 122 (L): C 178.282 178.282 179.159 -0.877 RESID 122 (L): CA 58.545 58.545 57.651 0.894 RESID 122 (L): CB 41.966 41.966 41.225 0.741 RESID 122 (L): H 8.417 8.417 7.677 0.740 RESID 123 (L): N 118.543 118.543 120.877 -2.334 RESID 123 (L): HA 3.920 3.920 4.036 -0.116 RESID 123 (L): C 179.028 179.028 178.764 0.264 RESID 123 (L): CA 58.117 58.117 58.423 -0.306 RESID 123 (L): CB 42.056 42.056 41.017 1.039 RESID 123 (L): H 8.590 8.590 7.739 0.851 RESID 124 (G): N 104.896 104.896 105.846 -0.950 RESID 124 (G): C 173.932 173.932 176.160 -2.228 RESID 124 (G): CA 47.227 47.227 47.544 -0.317 RESID 124 (G): H 8.601 8.601 8.462 0.139 RESID 125 (T): N 115.403 115.403 119.171 -3.768 RESID 125 (T): HA 3.686 3.686 3.907 -0.221 RESID 125 (T): C 176.407 176.407 176.865 -0.458 RESID 125 (T): CA 67.565 67.565 66.860 0.705 RESID 125 (T): CB 68.143 68.143 68.578 -0.435 RESID 125 (T): H 7.734 7.734 7.494 0.240 RESID 126 (V): N 119.056 119.056 121.102 -2.046 RESID 126 (V): HA 3.539 3.539 3.778 -0.239 RESID 126 (V): C 177.628 177.628 178.158 -0.530 RESID 126 (V): CA 66.601 66.601 66.383 0.218 RESID 126 (V): CB 31.494 31.494 31.438 0.056 RESID 126 (V): H 8.015 8.015 8.226 -0.211 RESID 127 (G): N 104.644 104.644 107.485 -2.841 RESID 127 (G): C 173.933 173.933 175.451 -1.518 RESID 127 (G): CA 47.281 47.281 46.972 0.309 RESID 127 (G): H 8.248 8.248 8.496 -0.248 RESID 128 (L): N 117.354 117.354 121.241 -3.887 RESID 128 (L): HA 4.012 4.012 4.234 -0.222 RESID 128 (L): C 177.443 177.443 178.124 -0.681 RESID 128 (L): CA 56.626 56.626 56.876 -0.250 RESID 128 (L): CB 42.260 42.260 41.936 0.324 RESID 128 (L): H 7.568 7.568 7.984 -0.416 RESID 129 (F): N 113.971 113.971 116.660 -2.689 RESID 129 (F): HA 4.458 4.458 4.294 0.164 RESID 129 (F): C 176.216 176.216 176.271 -0.055 RESID 129 (F): CA 58.385 58.385 62.087 -3.702 RESID 129 (F): CB 39.719 39.719 40.086 -0.367 RESID 129 (F): H 7.639 7.639 7.785 -0.146 RESID 130 (L): N 117.752 117.752 119.444 -1.692 RESID 130 (L): HA 4.433 4.433 4.769 -0.336 RESID 130 (L): CA 54.156 54.156 52.456 1.700 RESID 130 (L): H 8.099 8.099 7.599 0.500 RESID 131 (P): HA 4.450 4.450 5.004 -0.554 RESID 131 (P): CA 63.899 63.899 61.361 2.538 RESID 132 (P): HA 4.262 4.262 4.390 -0.128 RESID 132 (P): C 177.616 177.616 178.143 -0.527 RESID 132 (P): CA 64.980 64.980 64.547 0.433 RESID 132 (P): CB 31.625 31.625 32.032 -0.407 RESID 133 (W): N 115.508 115.508 118.154 -2.646 RESID 133 (W): HA 4.592 4.592 4.535 0.057 RESID 133 (W): C 176.842 176.842 175.665 1.177 RESID 133 (W): CA 57.283 57.283 58.327 -1.044 RESID 133 (W): CB 28.596 28.596 29.254 -0.658 RESID 133 (W): H 7.311 7.311 8.205 -0.894 RESID 134 (L): N 119.570 119.570 117.531 2.039 RESID 134 (L): HA 4.177 4.177 4.510 -0.333 RESID 134 (L): C 175.768 175.768 176.277 -0.509 RESID 134 (L): CA 55.621 55.621 53.754 1.867 RESID 134 (L): CB 42.648 42.648 42.426 0.222 RESID 134 (L): H 7.453 7.453 7.294 0.159 RESID 135 (A): N 119.004 119.004 122.108 -3.104 RESID 135 (A): HA 4.223 4.223 4.382 -0.159 RESID 135 (A): C 177.170 177.170 178.424 -1.254 RESID 135 (A): CA 52.456 52.456 53.444 -0.988 RESID 135 (A): CB 19.736 19.736 19.983 -0.247 RESID 135 (A): H 7.541 7.541 7.345 0.196 RESID 136 (G): N 105.879 105.879 106.162 -0.283 RESID 136 (G): C 173.042 173.042 174.555 -1.513 RESID 136 (G): CA 45.693 45.693 44.782 0.911 RESID 136 (G): H 7.846 7.846 8.538 -0.692 N HA C CA CB H RESID 6 (L): -0.920 -0.271 ----- 2.213 -0.507 0.214 RESID 7 (P): ----- -0.177 0.426 2.627 -0.930 ----- RESID 8 (L): 0.807 -0.039 -0.451 0.436 0.408 -0.418 RESID 9 (F): -0.745 0.033 0.480 -0.079 0.506 0.112 RESID 10 (Y): -1.313 0.357 0.321 1.178 0.543 -0.306 RESID 11 (T): -1.045 0.023 -0.593 0.686 -0.477 0.312 RESID 12 (I): -0.393 -0.180 -1.560 1.852 1.297 0.325 RESID 13 (N): -4.172 -0.106 -1.868 0.297 0.681 0.286 RESID 14 (L): -4.449 0.092 -0.609 0.664 0.051 0.019 RESID 15 (I): -2.515 -0.066 ----- 3.255 -0.514 0.678 RESID 17 (P): ----- -0.227 -0.870 1.284 0.006 ----- RESID 18 (C): -3.931 -0.070 0.666 1.509 0.377 0.002 RESID 19 (L): 3.422 -0.139 -0.387 1.193 0.559 1.257 RESID 20 (L): -1.503 0.106 -0.691 0.281 -0.111 0.894 RESID 21 (I): 2.720 -0.137 -0.469 0.401 0.603 -0.134 RESID 22 (S): -2.256 -0.248 0.021 1.783 0.418 0.713 RESID 23 (C): -1.746 -0.082 1.199 0.768 -0.557 -0.433 RESID 24 (L): -3.083 0.130 0.129 -0.258 -0.149 0.558 RESID 25 (T): 0.909 -0.253 -0.719 1.374 ----- 0.418 RESID 26 (V): -2.442 -0.237 -0.131 1.227 0.543 0.491 RESID 27 (L): -3.436 -0.027 -0.572 0.508 0.880 -0.256 RESID 28 (V): -1.385 -0.272 -1.070 0.741 1.324 0.274 RESID 29 (F): -2.089 0.026 0.466 0.053 0.848 0.038 RESID 30 (Y): -2.098 -0.354 -0.551 -0.059 -0.963 0.422 RESID 31 (L): -0.398 -0.460 ----- 2.692 -1.229 -0.175 RESID 34 (E): ----- ----- 0.097 0.728 ----- ----- RESID 35 (C): -2.649 -0.037 -0.227 0.937 0.272 -0.435 RESID 36 (G): 0.384 ----- -0.323 0.857 ----- 0.325 RESID 37 (E): 0.454 0.070 -0.838 -1.478 -0.111 -0.272 RESID 38 (K): 4.522 0.082 -1.051 -1.308 0.026 -0.110 RESID 39 (I): -4.202 -0.090 -0.984 0.732 ----- -0.066 RESID 40 (T): 1.454 -0.134 -0.746 0.552 ----- 0.132 RESID 41 (L): 0.456 -0.193 0.152 0.758 1.038 0.518 RESID 42 (C): 0.192 -0.172 -0.829 1.040 -0.357 0.221 RESID 43 (I): -3.267 -0.101 -0.293 0.330 0.056 0.830 RESID 44 (S): -0.759 -0.045 0.212 1.457 ----- -0.183 RESID 45 (V): 2.440 -0.174 -0.714 1.228 -0.212 0.223 RESID 46 (L): -0.762 -0.119 1.772 0.663 0.058 0.599 RESID 47 (L): 0.102 0.167 -0.694 0.015 0.246 0.493 RESID 48 (S): 1.762 -0.250 -1.205 2.205 0.109 0.292 RESID 49 (L): -2.774 -0.252 -0.139 -0.137 0.020 0.211 RESID 50 (T): 1.056 -0.430 -0.646 2.433 ----- -0.092 RESID 51 (V): -2.668 -0.354 -0.457 1.012 -0.107 0.584 RESID 52 (F): -1.650 -0.213 0.047 1.395 0.056 -0.432 RESID 53 (L): -4.169 0.330 1.630 0.220 0.473 0.840 RESID 54 (L): 0.910 0.099 -0.100 0.480 0.022 0.861 RESID 55 (L): 0.671 0.100 0.049 0.214 1.019 0.723 RESID 56 (I): 0.769 -0.272 -0.606 0.472 0.638 0.744 RESID 57 (T): -2.414 -0.102 -0.621 -0.233 0.721 0.114 RESID 58 (E): -3.124 0.012 -1.162 -0.726 -0.486 -0.289 RESID 59 (I): 0.705 0.034 -0.812 -0.019 -0.270 0.361 RESID 60 (I): 1.922 0.413 ----- -1.843 2.413 -0.148 RESID 61 (P): ----- 0.074 -0.085 -0.029 -0.321 ----- RESID 62 (S): -0.045 -0.020 1.030 0.880 2.549 0.269 RESID 63 (T): -4.004 -0.125 1.213 0.072 0.292 0.014 RESID 64 (S): -0.526 -0.307 1.580 1.137 -0.999 -0.044 RESID 65 (S): -0.333 -0.304 -0.589 0.884 0.210 -0.349 RESID 66 (V): 2.295 -0.157 0.042 -0.814 0.065 -0.108 RESID 67 (S): 3.366 -0.000 ----- -0.026 -1.376 0.481 RESID 68 (P): ----- -0.079 1.057 1.051 -0.145 ----- RESID 69 (S): 0.203 -0.238 0.160 1.776 -1.220 -0.046 RESID 70 (I): -4.205 -0.092 0.632 2.444 -0.776 -0.563 RESID 71 (G): 0.034 ----- -0.800 0.392 ----- -0.106 RESID 72 (E): 0.047 -0.254 -0.007 2.052 -0.227 0.210 RESID 73 (Y): -4.666 -0.127 2.512 1.055 0.054 0.215 RESID 74 (L): 2.260 0.325 -0.313 1.114 0.037 -0.359 RESID 75 (L): -0.026 -0.021 -0.252 0.313 -0.009 0.827 RESID 76 (F): -1.149 -0.172 -0.699 1.317 0.326 0.398 RESID 77 (T): -0.715 -0.240 -0.449 1.529 ----- -0.005 RESID 78 (M): -0.969 0.049 0.650 -0.670 -0.839 0.782 RESID 79 (I): 2.961 -0.245 -1.282 1.836 0.654 0.825 RESID 80 (F): -1.414 -0.082 1.032 0.022 -0.949 0.754 RESID 81 (V): 4.906 -0.240 0.802 1.085 0.083 0.029 RESID 82 (T): -2.086 -0.335 -0.089 1.547 -0.322 0.413 RESID 83 (L): 0.485 -0.282 -0.243 0.123 0.729 1.081 RESID 84 (S): -1.861 0.053 0.282 0.498 0.021 0.564 RESID 85 (I): 2.244 -0.195 -0.314 0.671 0.081 -0.218 RESID 86 (V): -1.815 -0.071 -0.396 1.013 -0.150 0.771 RESID 87 (I): -3.222 -0.404 -1.220 1.245 0.741 0.083 RESID 88 (T): -0.339 -0.468 -1.874 0.891 -0.476 -0.735 RESID 89 (V): -2.988 -0.173 -0.376 0.624 0.118 0.770 RESID 90 (F): -2.488 0.170 -0.368 -0.285 1.046 0.394 RESID 91 (V): -2.537 0.185 0.276 -0.822 -0.073 -0.284 RESID 92 (L): 1.074 -0.086 -0.633 0.482 -0.364 0.468 RESID 93 (N): -0.645 0.054 -0.181 -1.321 -0.015 0.234 RESID 94 (V): 4.092 -0.324 1.861 1.795 -3.049 -0.173 RESID 95 (H): 3.016 -0.353 0.002 -0.249 -0.615 -0.195 RESID 96 (H): 1.705 -0.108 ----- -1.171 -1.359 -0.374 RESID 97 (R): -2.953 -0.409 0.348 1.065 0.043 -0.043 RESID 98 (S): -0.373 -0.140 ----- -1.160 -0.010 -0.042 RESID 99 (P): ----- -0.016 0.400 0.145 -0.225 ----- RESID 100 (E): 3.505 0.330 0.838 0.190 1.108 0.029 RESID 101 (T): 3.357 0.203 -0.162 -1.838 0.791 0.009 RESID 102 (H): 3.189 -0.066 0.771 2.314 -2.051 1.439 RESID 103 (T): 2.684 -0.125 -0.556 0.970 0.599 -0.205 RESID 104 (G): -2.809 ----- 1.038 0.716 ----- -0.316 RESID 105 (G): -0.672 ----- 1.228 0.123 ----- -0.140 RESID 106 (G): 1.352 ----- 1.837 0.952 ----- 0.658 RESID 107 (G): 1.978 ----- 1.421 -0.271 ----- 0.326 RESID 108 (G): -0.897 ----- -0.213 1.115 ----- 0.168 RESID 109 (I): 0.347 -0.022 -1.080 -1.157 0.060 0.308 RESID 110 (D): 2.243 -0.031 -0.408 -2.222 0.366 -0.269 RESID 111 (R): -0.122 -0.354 -1.024 -0.221 0.184 -0.604 RESID 112 (I): -1.622 -0.324 -0.458 2.574 0.781 0.018 RESID 113 (F): -3.711 -0.025 -0.214 -0.942 -0.377 -0.005 RESID 114 (L): 1.661 -0.002 -0.202 0.357 0.556 -0.204 RESID 115 (W): -2.017 -0.039 0.311 1.122 -1.299 0.306 RESID 116 (M): -1.937 -0.164 -0.764 0.103 -0.857 0.720 RESID 117 (F): 1.251 0.031 -0.269 -0.491 0.918 0.559 RESID 118 (I): 3.817 -0.566 -0.331 1.549 -0.233 0.525 RESID 119 (I): -2.693 -0.395 0.008 0.659 -0.712 0.948 RESID 120 (V): 1.173 -0.371 0.462 3.002 1.251 0.452 RESID 121 (C): -2.593 -0.169 0.648 -0.044 -0.471 0.549 RESID 122 (L): 1.854 -0.190 -0.877 0.894 0.741 0.740 RESID 123 (L): -2.334 -0.116 0.264 -0.306 1.039 0.851 RESID 124 (G): -0.950 ----- -2.228 -0.317 ----- 0.139 RESID 125 (T): -3.768 -0.221 -0.458 0.705 -0.435 0.240 RESID 126 (V): -2.046 -0.239 -0.530 0.218 0.056 -0.211 RESID 127 (G): -2.841 ----- -1.518 0.309 ----- -0.248 RESID 128 (L): -3.887 -0.222 -0.681 -0.250 0.324 -0.416 RESID 129 (F): -2.689 0.164 -0.055 -3.702 -0.367 -0.146 RESID 130 (L): -1.692 -0.336 ----- 1.700 ----- 0.500 RESID 131 (P): ----- -0.554 ----- 2.538 ----- ----- RESID 132 (P): ----- -0.128 -0.527 0.433 -0.407 ----- RESID 133 (W): -2.646 0.057 1.177 -1.044 -0.658 -0.894 RESID 134 (L): 2.039 -0.333 -0.509 1.867 0.222 0.159 RESID 135 (A): -3.104 -0.159 -1.254 -0.988 -0.247 0.196 RESID 136 (G): -0.283 ----- -1.513 0.911 ----- -0.692 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 121 Average Difference: 0.568 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 130 Average Difference: 0.100 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 120 Average Difference: 0.133 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 129 Average Difference: -0.568 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.773 ppm Count: 110 Average Difference: -0.034 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 121 Average Difference: -0.186 +/- 0.445 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.320 -0.693 RESID 5 (E): HA 4.208 4.208 4.411 -0.203 RESID 5 (E): C 176.581 176.581 175.168 1.413 RESID 5 (E): CA 57.045 57.045 56.352 0.693 RESID 5 (E): CB 30.038 30.038 29.797 0.241 RESID 5 (E): H 8.003 8.003 8.303 -0.300 RESID 6 (L): N 121.267 121.267 122.395 -1.128 RESID 6 (L): HA 4.425 4.425 4.764 -0.339 RESID 6 (L): CA 55.635 55.635 53.566 2.069 RESID 6 (L): CB 41.296 41.296 41.827 -0.531 RESID 6 (L): H 8.104 8.104 7.904 0.200 RESID 7 (P): HA 4.399 4.399 4.567 -0.168 RESID 7 (P): C 178.408 178.408 177.839 0.569 RESID 7 (P): CA 64.712 64.712 62.108 2.604 RESID 7 (P): CB 31.917 31.917 32.766 -0.849 RESID 8 (L): N 121.835 121.835 119.970 1.865 RESID 8 (L): HA 4.089 4.089 4.172 -0.083 RESID 8 (L): C 177.902 177.902 178.084 -0.182 RESID 8 (L): CA 58.105 58.105 57.292 0.813 RESID 8 (L): CB 41.607 41.607 41.249 0.358 RESID 8 (L): H 8.162 8.162 8.426 -0.264 RESID 9 (F): N 118.342 118.342 119.768 -1.426 RESID 9 (F): HA 4.189 4.189 4.136 0.053 RESID 9 (F): C 177.596 177.596 177.086 0.510 RESID 9 (F): CA 61.114 61.114 61.759 -0.645 RESID 9 (F): CB 38.727 38.727 38.355 0.372 RESID 9 (F): H 8.318 8.318 8.123 0.195 RESID 10 (Y): N 117.584 117.584 118.527 -0.943 RESID 10 (Y): HA 4.154 4.154 3.930 0.224 RESID 10 (Y): C 177.630 177.630 177.401 0.229 RESID 10 (Y): CA 61.036 61.036 60.196 0.840 RESID 10 (Y): CB 38.660 38.660 37.696 0.965 RESID 10 (Y): H 8.105 8.105 8.026 0.079 RESID 11 (T): N 115.563 115.563 114.596 0.967 RESID 11 (T): HA 3.871 3.871 3.869 0.002 RESID 11 (T): C 175.955 175.955 176.276 -0.321 RESID 11 (T): CA 67.290 67.290 66.515 0.775 RESID 11 (T): CB 68.201 68.201 68.391 -0.190 RESID 11 (T): H 7.915 7.915 7.427 0.488 RESID 12 (I): N 119.727 119.727 121.384 -1.657 RESID 12 (I): HA 3.699 3.699 3.726 -0.027 RESID 12 (I): C 175.773 175.773 177.448 -1.675 RESID 12 (I): CA 64.699 64.699 63.566 1.133 RESID 12 (I): CB 38.096 38.096 36.685 1.411 RESID 12 (I): H 8.186 8.186 7.571 0.615 RESID 13 (N): N 114.190 114.190 118.498 -4.308 RESID 13 (N): HA 4.422 4.422 4.453 -0.031 RESID 13 (N): C 174.786 174.786 176.719 -1.933 RESID 13 (N): CA 55.555 55.555 55.334 0.221 RESID 13 (N): CB 39.358 39.358 38.829 0.529 RESID 13 (N): H 7.601 7.601 7.347 0.254 RESID 14 (L): N 115.031 115.031 119.012 -3.981 RESID 14 (L): HA 4.196 4.196 4.055 0.141 RESID 14 (L): C 177.540 177.540 178.395 -0.855 RESID 14 (L): CA 56.407 56.407 56.206 0.201 RESID 14 (L): CB 41.842 41.842 42.245 -0.403 RESID 14 (L): H 7.390 7.390 7.154 0.236 RESID 15 (I): N 118.223 118.223 120.346 -2.123 RESID 15 (I): HA 3.613 3.613 3.754 -0.141 RESID 15 (I): CA 65.720 65.720 62.752 2.968 RESID 15 (I): CB 37.612 37.612 38.529 -0.917 RESID 15 (I): H 8.123 8.123 8.257 -0.134 RESID 17 (P): HA 4.069 4.069 4.349 -0.280 RESID 17 (P): C 177.721 177.721 178.966 -1.245 RESID 17 (P): CA 66.761 66.761 65.436 1.325 RESID 17 (P): CB 30.742 30.742 30.762 -0.019 RESID 18 (C): N 113.538 113.538 117.844 -4.306 RESID 18 (C): HA 4.008 4.008 4.096 -0.088 RESID 18 (C): C 177.683 177.683 177.359 0.324 RESID 18 (C): CA 64.500 64.500 63.160 1.340 RESID 18 (C): CB 26.873 26.873 26.769 0.104 RESID 18 (C): H 7.410 7.410 7.448 -0.038 RESID 19 (L): N 122.545 122.545 118.875 3.670 RESID 19 (L): HA 3.999 3.999 4.109 -0.110 RESID 19 (L): C 178.608 178.608 178.814 -0.206 RESID 19 (L): CA 58.421 58.421 57.279 1.143 RESID 19 (L): CB 41.844 41.844 41.166 0.678 RESID 19 (L): H 8.635 8.635 7.438 1.197 RESID 20 (L): N 119.404 119.404 121.364 -1.960 RESID 20 (L): HA 4.006 4.006 3.987 0.019 RESID 20 (L): C 178.540 178.540 179.302 -0.762 RESID 20 (L): CA 58.799 58.799 58.170 0.629 RESID 20 (L): CB 41.999 41.999 41.308 0.691 RESID 20 (L): H 8.392 8.392 7.536 0.856 RESID 21 (I): N 117.335 117.335 114.200 3.135 RESID 21 (I): HA 3.651 3.651 3.824 -0.173 RESID 21 (I): C 177.249 177.249 177.731 -0.482 RESID 21 (I): CA 65.261 65.261 64.691 0.570 RESID 21 (I): CB 37.960 37.960 37.173 0.787 RESID 21 (I): H 8.403 8.403 8.539 -0.136 RESID 22 (S): N 116.385 116.385 118.104 -1.719 RESID 22 (S): HA 4.056 4.056 4.267 -0.211 RESID 22 (S): C 176.813 176.813 176.502 0.311 RESID 22 (S): CA 63.866 63.866 61.931 1.935 RESID 22 (S): CB 62.898 62.898 62.987 -0.089 RESID 22 (S): H 8.271 8.271 7.586 0.685 RESID 23 (C): N 119.001 119.001 120.593 -1.592 RESID 23 (C): HA 3.990 3.990 4.110 -0.120 RESID 23 (C): C 177.594 177.594 176.657 0.937 RESID 23 (C): CA 64.429 64.429 63.556 0.873 RESID 23 (C): CB 26.940 26.940 27.175 -0.235 RESID 23 (C): H 8.161 8.161 8.610 -0.449 RESID 24 (L): N 117.814 117.814 121.097 -3.283 RESID 24 (L): HA 3.977 3.977 3.838 0.139 RESID 24 (L): C 177.944 177.944 178.550 -0.606 RESID 24 (L): CA 58.287 58.287 58.685 -0.398 RESID 24 (L): CB 41.903 41.903 41.847 0.056 RESID 24 (L): H 8.106 8.106 7.682 0.424 RESID 25 (T): N 115.670 115.670 114.493 1.177 RESID 25 (T): HA 3.687 3.687 4.064 -0.377 RESID 25 (T): C 175.845 175.845 177.120 -1.275 RESID 25 (T): CA 68.306 68.306 66.594 1.712 RESID 25 (T): H 7.924 7.924 7.553 0.371 RESID 26 (V): N 118.809 118.809 121.084 -2.275 RESID 26 (V): HA 3.515 3.515 3.784 -0.269 RESID 26 (V): C 177.530 177.530 178.062 -0.532 RESID 26 (V): CA 67.281 67.281 65.603 1.678 RESID 26 (V): CB 31.724 31.724 30.582 1.142 RESID 26 (V): H 7.764 7.764 7.415 0.349 RESID 27 (L): N 117.958 117.958 121.672 -3.714 RESID 27 (L): HA 4.036 4.036 4.133 -0.097 RESID 27 (L): C 178.163 178.163 179.183 -1.020 RESID 27 (L): CA 58.509 58.509 58.242 0.267 RESID 27 (L): CB 41.919 41.919 40.958 0.961 RESID 27 (L): H 7.912 7.912 7.893 0.019 RESID 28 (V): N 114.472 114.472 114.969 -0.497 RESID 28 (V): HA 3.535 3.535 3.683 -0.148 RESID 28 (V): C 176.871 176.871 178.002 -1.131 RESID 28 (V): CA 65.977 65.977 66.127 -0.150 RESID 28 (V): CB 31.934 31.934 31.436 0.498 RESID 28 (V): H 7.892 7.892 7.532 0.360 RESID 29 (F): N 115.206 115.206 117.996 -2.790 RESID 29 (F): HA 4.203 4.203 4.228 -0.025 RESID 29 (F): C 176.614 176.614 177.526 -0.912 RESID 29 (F): CA 60.964 60.964 61.535 -0.571 RESID 29 (F): CB 39.752 39.752 39.415 0.337 RESID 29 (F): H 7.748 7.748 7.675 0.073 RESID 30 (Y): N 115.975 115.975 119.370 -3.395 RESID 30 (Y): HA 4.322 4.322 4.154 0.168 RESID 30 (Y): C 175.553 175.553 175.730 -0.177 RESID 30 (Y): CA 59.598 59.598 60.245 -0.647 RESID 30 (Y): CB 39.763 39.763 39.663 0.100 RESID 30 (Y): H 7.985 7.985 7.913 0.072 RESID 31 (L): N 120.780 120.780 119.267 1.513 RESID 31 (L): HA 4.427 4.427 4.585 -0.158 RESID 31 (L): CA 54.665 54.665 52.548 2.117 RESID 31 (L): CB 42.388 42.388 44.274 -1.886 RESID 31 (L): H 7.643 7.643 7.691 -0.048 RESID 34 (E): C 176.271 176.271 176.365 -0.094 RESID 34 (E): CA 57.590 57.590 55.553 2.037 RESID 35 (C): N 116.430 116.430 118.796 -2.366 RESID 35 (C): HA 4.367 4.367 4.699 -0.332 RESID 35 (C): C 175.198 175.198 174.918 0.280 RESID 35 (C): CA 60.293 60.293 59.071 1.222 RESID 35 (C): CB 28.130 28.130 28.487 -0.357 RESID 35 (C): H 7.970 7.970 8.338 -0.368 RESID 36 (G): N 108.315 108.315 110.319 -2.004 RESID 36 (G): C 174.610 174.610 175.483 -0.873 RESID 36 (G): CA 46.004 46.004 45.319 0.685 RESID 36 (G): H 8.120 8.120 7.873 0.247 RESID 37 (E): N 121.347 121.347 121.690 -0.343 RESID 37 (E): HA 4.047 4.047 4.024 0.023 RESID 37 (E): C 177.338 177.338 178.215 -0.877 RESID 37 (E): CA 58.507 58.507 59.972 -1.465 RESID 37 (E): CB 29.570 29.570 29.530 0.040 RESID 37 (E): H 8.423 8.423 8.669 -0.246 RESID 38 (K): N 123.788 123.788 119.417 4.371 RESID 38 (K): HA 4.196 4.196 4.016 0.180 RESID 38 (K): C 177.976 177.976 178.834 -0.858 RESID 38 (K): CA 58.273 58.273 59.788 -1.515 RESID 38 (K): CB 31.649 31.649 32.002 -0.353 RESID 38 (K): H 8.211 8.211 8.043 0.168 RESID 39 (I): N 115.675 115.675 118.334 -2.659 RESID 39 (I): HA 3.608 3.608 3.781 -0.173 RESID 39 (I): C 177.204 177.204 178.287 -1.083 RESID 39 (I): CA 65.501 65.501 65.015 0.486 RESID 39 (I): H 7.933 7.933 7.603 0.330 RESID 40 (T): N 117.411 117.411 116.012 1.399 RESID 40 (T): HA 3.844 3.844 4.020 -0.176 RESID 40 (T): C 175.983 175.983 176.727 -0.744 RESID 40 (T): CA 67.360 67.360 66.095 1.265 RESID 40 (T): H 8.362 8.362 7.692 0.670 RESID 41 (L): N 123.059 123.059 122.788 0.271 RESID 41 (L): HA 4.016 4.016 4.106 -0.090 RESID 41 (L): C 178.914 178.914 178.213 0.701 RESID 41 (L): CA 58.366 58.366 58.175 0.191 RESID 41 (L): CB 42.050 42.050 42.053 -0.003 RESID 41 (L): H 8.282 8.282 7.915 0.367 RESID 42 (C): N 118.762 118.762 118.061 0.701 RESID 42 (C): HA 3.936 3.936 4.037 -0.101 RESID 42 (C): C 176.607 176.607 176.642 -0.035 RESID 42 (C): CA 64.317 64.317 63.484 0.833 RESID 42 (C): CB 26.919 26.919 27.617 -0.698 RESID 42 (C): H 8.195 8.195 7.922 0.273 RESID 43 (I): N 117.589 117.589 119.928 -2.339 RESID 43 (I): HA 3.607 3.607 3.647 -0.040 RESID 43 (I): C 177.323 177.323 178.133 -0.810 RESID 43 (I): CA 65.249 65.249 64.747 0.502 RESID 43 (I): CB 38.038 38.038 36.877 1.161 RESID 43 (I): H 8.428 8.428 7.694 0.734 RESID 44 (S): N 115.950 115.950 116.226 -0.276 RESID 44 (S): HA 4.012 4.012 4.130 -0.118 RESID 44 (S): C 176.965 176.965 177.152 -0.187 RESID 44 (S): CA 63.575 63.575 62.309 1.266 RESID 44 (S): H 7.984 7.984 7.692 0.292 RESID 45 (V): N 123.544 123.544 122.227 1.317 RESID 45 (V): HA 3.548 3.548 3.673 -0.125 RESID 45 (V): C 177.139 177.139 177.868 -0.729 RESID 45 (V): CA 67.233 67.233 66.340 0.893 RESID 45 (V): CB 31.642 31.642 31.522 0.120 RESID 45 (V): H 8.280 8.280 7.623 0.657 RESID 46 (L): N 119.883 119.883 120.577 -0.694 RESID 46 (L): HA 3.943 3.943 3.962 -0.019 RESID 46 (L): C 180.125 180.125 178.717 1.408 RESID 46 (L): CA 58.600 58.600 57.988 0.612 RESID 46 (L): CB 42.012 42.012 41.945 0.067 RESID 46 (L): H 8.117 8.117 7.753 0.364 RESID 47 (L): N 120.193 120.193 120.019 0.174 RESID 47 (L): HA 4.004 4.004 3.782 0.222 RESID 47 (L): C 178.370 178.370 179.100 -0.730 RESID 47 (L): CA 58.426 58.426 58.645 -0.219 RESID 47 (L): CB 42.055 42.055 41.757 0.298 RESID 47 (L): H 8.933 8.933 8.146 0.787 RESID 48 (S): N 115.861 115.861 114.965 0.896 RESID 48 (S): HA 4.013 4.013 4.183 -0.170 RESID 48 (S): C 175.642 175.642 177.005 -1.363 RESID 48 (S): CA 63.571 63.571 61.959 1.612 RESID 48 (S): CB 62.879 62.879 62.669 0.210 RESID 48 (S): H 7.996 7.996 7.633 0.363 RESID 49 (L): N 120.673 120.673 121.526 -0.853 RESID 49 (L): HA 4.035 4.035 4.120 -0.085 RESID 49 (L): C 178.229 178.229 179.133 -0.904 RESID 49 (L): CA 58.283 58.283 58.353 -0.070 RESID 49 (L): CB 41.946 41.946 41.982 -0.036 RESID 49 (L): H 8.352 8.352 7.938 0.414 RESID 50 (T): N 115.582 115.582 114.597 0.985 RESID 50 (T): HA 3.672 3.672 4.115 -0.443 RESID 50 (T): C 175.877 175.877 176.265 -0.388 RESID 50 (T): CA 68.628 68.628 66.247 2.381 RESID 50 (T): H 7.937 7.937 7.887 0.050 RESID 51 (V): N 119.774 119.774 122.744 -2.970 RESID 51 (V): HA 3.498 3.498 3.829 -0.331 RESID 51 (V): C 177.162 177.162 177.387 -0.225 RESID 51 (V): CA 67.585 67.585 66.500 1.085 RESID 51 (V): CB 31.521 31.521 31.691 -0.170 RESID 51 (V): H 8.115 8.115 7.988 0.127 RESID 52 (F): N 118.808 118.808 120.351 -1.543 RESID 52 (F): HA 4.122 4.122 4.330 -0.208 RESID 52 (F): C 176.697 176.697 176.569 0.128 RESID 52 (F): CA 61.771 61.771 60.392 1.379 RESID 52 (F): CB 39.262 39.262 39.189 0.073 RESID 52 (F): H 8.256 8.256 8.760 -0.504 RESID 53 (L): N 117.267 117.267 121.369 -4.102 RESID 53 (L): HA 3.893 3.893 3.575 0.318 RESID 53 (L): C 179.319 179.319 177.789 1.530 RESID 53 (L): CA 57.985 57.985 57.740 0.245 RESID 53 (L): CB 41.827 41.827 41.352 0.475 RESID 53 (L): H 8.443 8.443 7.503 0.940 RESID 54 (L): N 119.762 119.762 118.795 0.967 RESID 54 (L): HA 4.054 4.054 3.920 0.134 RESID 54 (L): C 178.827 178.827 178.960 -0.133 RESID 54 (L): CA 58.105 58.105 57.985 0.120 RESID 54 (L): CB 41.947 41.947 41.908 0.039 RESID 54 (L): H 8.205 8.205 7.331 0.874 RESID 55 (L): N 118.585 118.585 118.037 0.548 RESID 55 (L): HA 4.077 4.077 3.916 0.161 RESID 55 (L): C 178.909 178.909 178.576 0.333 RESID 55 (L): CA 58.108 58.108 57.563 0.545 RESID 55 (L): CB 41.979 41.979 41.878 0.101 RESID 55 (L): H 8.179 8.179 7.418 0.761 RESID 56 (I): N 116.079 116.079 115.862 0.217 RESID 56 (I): HA 3.729 3.729 3.950 -0.221 RESID 56 (I): C 176.988 176.988 177.591 -0.603 RESID 56 (I): CA 64.257 64.257 63.317 0.940 RESID 56 (I): CB 37.417 37.417 36.821 0.596 RESID 56 (I): H 8.040 8.040 7.428 0.612 RESID 57 (T): N 110.105 110.105 109.652 0.453 RESID 57 (T): HA 4.015 4.015 4.189 -0.174 RESID 57 (T): C 175.435 175.435 175.651 -0.216 RESID 57 (T): CA 65.067 65.067 64.490 0.577 RESID 57 (T): CB 69.179 69.179 68.755 0.424 RESID 57 (T): H 7.655 7.655 7.863 -0.208 RESID 58 (E): N 117.313 117.313 121.276 -3.963 RESID 58 (E): HA 4.333 4.333 4.304 0.029 RESID 58 (E): C 176.940 176.940 178.000 -1.060 RESID 58 (E): CA 57.068 57.068 57.856 -0.788 RESID 58 (E): CB 29.396 29.396 30.122 -0.726 RESID 58 (E): H 7.521 7.521 7.683 -0.162 RESID 59 (I): N 114.870 114.870 114.220 0.650 RESID 59 (I): HA 4.089 4.089 4.052 0.037 RESID 59 (I): C 175.456 175.456 176.251 -0.795 RESID 59 (I): CA 62.434 62.434 62.262 0.172 RESID 59 (I): CB 38.657 38.657 38.827 -0.170 RESID 59 (I): H 7.579 7.579 7.205 0.374 RESID 60 (I): N 119.354 119.354 118.245 1.109 RESID 60 (I): HA 4.304 4.304 3.879 0.425 RESID 60 (I): CA 59.617 59.617 61.386 -1.769 RESID 60 (I): CB 38.862 38.862 36.697 2.165 RESID 60 (I): H 7.629 7.629 7.653 -0.024 RESID 61 (P): HA 4.400 4.400 4.410 -0.010 RESID 61 (P): C 177.144 177.144 176.681 0.463 RESID 61 (P): CA 63.808 63.808 63.966 -0.158 RESID 61 (P): CB 31.882 31.882 32.511 -0.629 RESID 62 (S): N 114.474 114.474 112.018 2.456 RESID 62 (S): HA 4.434 4.434 4.627 -0.193 RESID 62 (S): C 175.161 175.161 172.876 2.285 RESID 62 (S): CA 59.047 59.047 58.575 0.472 RESID 62 (S): CB 63.704 63.704 63.978 -0.274 RESID 62 (S): H 8.186 8.186 7.827 0.359 RESID 63 (T): N 113.573 113.573 117.387 -3.814 RESID 63 (T): HA 4.319 4.319 4.718 -0.399 RESID 63 (T): C 174.834 174.834 173.382 1.452 RESID 63 (T): CA 62.377 62.377 61.294 1.083 RESID 63 (T): CB 69.422 69.422 70.366 -0.944 RESID 63 (T): H 7.963 7.963 8.229 -0.267 RESID 64 (S): N 116.598 116.598 119.347 -2.749 RESID 64 (S): HA 4.428 4.428 4.505 -0.077 RESID 64 (S): C 174.618 174.618 173.977 0.641 RESID 64 (S): CA 59.045 59.045 59.583 -0.538 RESID 64 (S): CB 63.700 63.700 63.123 0.577 RESID 64 (S): H 8.052 8.052 9.130 -1.078 RESID 65 (S): N 116.673 116.673 114.473 2.200 RESID 65 (S): HA 4.432 4.432 4.405 0.027 RESID 65 (S): C 174.335 174.335 173.672 0.663 RESID 65 (S): CA 58.927 58.927 59.006 -0.079 RESID 65 (S): CB 63.621 63.621 63.241 0.380 RESID 65 (S): H 8.114 8.114 8.213 -0.099 RESID 66 (V): N 119.054 119.054 120.107 -1.053 RESID 66 (V): HA 4.170 4.170 4.423 -0.253 RESID 66 (V): C 175.278 175.278 175.486 -0.208 RESID 66 (V): CA 62.062 62.062 59.972 2.090 RESID 66 (V): CB 32.629 32.629 33.265 -0.636 RESID 66 (V): H 7.740 7.740 7.468 0.272 RESID 67 (S): N 118.882 118.882 116.083 2.799 RESID 67 (S): HA 4.704 4.704 4.517 0.187 RESID 67 (S): CA 56.715 56.715 57.594 -0.879 RESID 67 (S): CB 63.624 63.624 63.529 0.096 RESID 67 (S): H 8.060 8.060 8.458 -0.398 RESID 68 (P): HA 4.400 4.400 4.821 -0.421 RESID 68 (P): C 176.925 176.925 177.254 -0.329 RESID 68 (P): CA 63.748 63.748 62.552 1.196 RESID 68 (P): CB 32.005 32.005 32.532 -0.527 RESID 69 (S): N 114.930 114.930 114.449 0.481 RESID 69 (S): HA 4.422 4.422 4.164 0.258 RESID 69 (S): C 175.617 175.617 177.256 -1.639 RESID 69 (S): CA 58.697 58.697 61.217 -2.520 RESID 69 (S): CB 63.804 63.804 63.154 0.650 RESID 69 (S): H 8.205 8.205 8.362 -0.157 RESID 70 (I): N 120.840 120.840 121.133 -0.293 RESID 70 (I): HA 3.992 3.992 4.082 -0.090 RESID 70 (I): C 177.524 177.524 176.828 0.696 RESID 70 (I): CA 64.335 64.335 62.730 1.605 RESID 70 (I): CB 37.460 37.460 37.468 -0.007 RESID 70 (I): H 8.283 8.283 8.344 -0.061 RESID 71 (G): N 107.823 107.823 107.600 0.223 RESID 71 (G): C 175.296 175.296 176.171 -0.875 RESID 71 (G): CA 47.455 47.455 47.084 0.372 RESID 71 (G): H 8.557 8.557 8.511 0.046 RESID 72 (E): N 120.835 120.835 120.742 0.093 RESID 72 (E): HA 3.847 3.847 4.258 -0.411 RESID 72 (E): C 178.198 178.198 178.202 -0.004 RESID 72 (E): CA 60.117 60.117 58.232 1.885 RESID 72 (E): CB 29.393 29.393 29.741 -0.348 RESID 72 (E): H 7.922 7.922 7.804 0.118 RESID 73 (Y): N 117.375 117.375 122.460 -5.085 RESID 73 (Y): HA 4.162 4.162 4.238 -0.076 RESID 73 (Y): C 179.912 179.912 177.150 2.762 RESID 73 (Y): CA 62.155 62.155 61.484 0.671 RESID 73 (Y): CB 38.766 38.766 38.577 0.189 RESID 73 (Y): H 8.062 8.062 7.825 0.237 RESID 74 (L): N 121.493 121.493 119.195 2.298 RESID 74 (L): HA 4.049 4.049 3.781 0.268 RESID 74 (L): C 178.063 178.063 178.838 -0.775 RESID 74 (L): CA 58.495 58.495 57.914 0.581 RESID 74 (L): CB 41.847 41.847 41.820 0.027 RESID 74 (L): H 8.552 8.552 8.935 -0.383 RESID 75 (L): N 120.375 120.375 119.756 0.619 RESID 75 (L): HA 4.040 4.040 4.016 0.024 RESID 75 (L): C 178.515 178.515 178.639 -0.124 RESID 75 (L): CA 58.638 58.638 58.436 0.202 RESID 75 (L): CB 42.039 42.039 41.925 0.114 RESID 75 (L): H 8.276 8.276 7.473 0.803 RESID 76 (F): N 116.626 116.626 118.505 -1.879 RESID 76 (F): HA 4.079 4.079 4.057 0.022 RESID 76 (F): C 177.399 177.399 178.032 -0.633 RESID 76 (F): CA 61.734 61.734 62.262 -0.528 RESID 76 (F): CB 38.741 38.741 38.295 0.446 RESID 76 (F): H 8.454 8.454 8.323 0.131 RESID 77 (T): N 116.080 116.080 115.727 0.353 RESID 77 (T): HA 3.687 3.687 3.835 -0.148 RESID 77 (T): C 176.018 176.018 176.429 -0.411 RESID 77 (T): CA 68.640 68.640 67.040 1.600 RESID 77 (T): H 8.224 8.224 8.424 -0.200 RESID 78 (M): N 119.394 119.394 120.672 -1.278 RESID 78 (M): HA 4.129 4.129 3.951 0.178 RESID 78 (M): C 179.608 179.608 178.499 1.109 RESID 78 (M): CA 58.831 58.831 60.116 -1.285 RESID 78 (M): CB 31.590 31.590 32.442 -0.852 RESID 78 (M): H 8.372 8.372 7.489 0.883 RESID 79 (I): N 121.819 121.819 119.143 2.676 RESID 79 (I): HA 3.550 3.550 3.589 -0.039 RESID 79 (I): C 176.426 176.426 177.847 -1.421 RESID 79 (I): CA 65.876 65.876 65.078 0.798 RESID 79 (I): CB 37.673 37.673 37.557 0.116 RESID 79 (I): H 8.391 8.391 8.387 0.004 RESID 80 (F): N 119.916 119.916 121.018 -1.102 RESID 80 (F): HA 4.053 4.053 4.049 0.004 RESID 80 (F): C 178.568 178.568 177.013 1.555 RESID 80 (F): CA 62.307 62.307 62.228 0.079 RESID 80 (F): CB 38.774 38.774 39.376 -0.602 RESID 80 (F): H 8.479 8.479 7.879 0.600 RESID 81 (V): N 120.191 120.191 116.286 3.905 RESID 81 (V): HA 3.453 3.453 3.549 -0.096 RESID 81 (V): C 178.225 178.225 177.773 0.452 RESID 81 (V): CA 67.408 67.408 66.667 0.741 RESID 81 (V): CB 31.556 31.556 31.394 0.162 RESID 81 (V): H 8.928 8.928 8.680 0.248 RESID 82 (T): N 115.930 115.930 117.297 -1.367 RESID 82 (T): HA 3.636 3.636 3.854 -0.218 RESID 82 (T): C 176.420 176.420 176.310 0.110 RESID 82 (T): CA 68.570 68.570 67.632 0.938 RESID 82 (T): CB 68.202 68.202 68.927 -0.725 RESID 82 (T): H 7.969 7.969 7.876 0.093 RESID 83 (L): N 119.780 119.780 120.700 -0.920 RESID 83 (L): HA 3.847 3.847 3.868 -0.021 RESID 83 (L): C 178.214 178.214 178.836 -0.622 RESID 83 (L): CA 58.237 58.237 57.514 0.723 RESID 83 (L): CB 41.791 41.791 41.460 0.331 RESID 83 (L): H 8.483 8.483 7.476 1.007 RESID 84 (S): N 114.559 114.559 113.806 0.753 RESID 84 (S): HA 4.099 4.099 4.118 -0.019 RESID 84 (S): C 176.799 176.799 175.792 1.007 RESID 84 (S): CA 63.609 63.609 61.467 2.142 RESID 84 (S): CB 63.110 63.110 62.516 0.594 RESID 84 (S): H 8.023 8.023 7.970 0.053 RESID 85 (I): N 123.962 123.962 121.050 2.912 RESID 85 (I): HA 3.604 3.604 3.683 -0.079 RESID 85 (I): C 177.487 177.487 177.209 0.278 RESID 85 (I): CA 65.759 65.759 65.189 0.570 RESID 85 (I): CB 37.887 37.887 38.191 -0.303 RESID 85 (I): H 8.054 8.054 7.395 0.659 RESID 86 (V): N 118.744 118.744 118.712 0.032 RESID 86 (V): HA 3.519 3.519 3.659 -0.140 RESID 86 (V): C 177.557 177.557 177.989 -0.432 RESID 86 (V): CA 67.535 67.535 66.471 1.064 RESID 86 (V): CB 31.466 31.466 31.369 0.097 RESID 86 (V): H 8.158 8.158 7.454 0.704 RESID 87 (I): N 117.206 117.206 118.712 -1.506 RESID 87 (I): HA 3.604 3.604 3.849 -0.245 RESID 87 (I): C 177.283 177.283 178.118 -0.835 RESID 87 (I): CA 65.676 65.676 63.190 2.486 RESID 87 (I): CB 37.589 37.589 36.475 1.114 RESID 87 (I): H 8.459 8.459 7.926 0.533 RESID 88 (T): N 116.158 116.158 117.354 -1.196 RESID 88 (T): HA 3.672 3.672 4.338 -0.666 RESID 88 (T): C 175.485 175.485 177.204 -1.719 RESID 88 (T): CA 68.549 68.549 67.156 1.393 RESID 88 (T): CB 68.127 68.127 69.066 -0.939 RESID 88 (T): H 7.776 7.776 7.639 0.137 RESID 89 (V): N 117.985 117.985 121.197 -3.212 RESID 89 (V): HA 3.543 3.543 4.023 -0.480 RESID 89 (V): C 177.393 177.393 177.274 0.119 RESID 89 (V): CA 66.590 66.590 64.554 2.036 RESID 89 (V): CB 31.778 31.778 31.282 0.496 RESID 89 (V): H 8.206 8.206 8.778 -0.572 RESID 90 (F): N 116.709 116.709 120.484 -3.775 RESID 90 (F): HA 4.378 4.378 4.308 0.070 RESID 90 (F): C 177.305 177.305 177.793 -0.488 RESID 90 (F): CA 61.119 61.119 61.307 -0.188 RESID 90 (F): CB 39.385 39.385 38.546 0.839 RESID 90 (F): H 7.956 7.956 7.699 0.257 RESID 91 (V): N 116.565 116.565 119.353 -2.788 RESID 91 (V): HA 3.835 3.835 3.721 0.114 RESID 91 (V): C 176.927 176.927 177.156 -0.229 RESID 91 (V): CA 65.347 65.347 65.572 -0.225 RESID 91 (V): CB 31.867 31.867 31.892 -0.024 RESID 91 (V): H 8.239 8.239 7.750 0.489 RESID 92 (L): N 117.443 117.443 117.194 0.249 RESID 92 (L): HA 4.194 4.194 4.218 -0.024 RESID 92 (L): C 177.180 177.180 177.876 -0.696 RESID 92 (L): CA 56.184 56.184 55.904 0.280 RESID 92 (L): CB 41.944 41.944 42.553 -0.609 RESID 92 (L): H 7.967 7.967 7.656 0.311 RESID 93 (N): N 116.705 116.705 117.177 -0.472 RESID 93 (N): HA 4.647 4.647 4.496 0.151 RESID 93 (N): C 175.129 175.129 175.956 -0.827 RESID 93 (N): CA 53.854 53.854 55.466 -1.612 RESID 93 (N): CB 39.395 39.395 39.506 -0.111 RESID 93 (N): H 7.683 7.683 7.787 -0.104 RESID 94 (V): N 118.224 118.224 118.007 0.217 RESID 94 (V): HA 3.961 3.961 4.258 -0.297 RESID 94 (V): C 175.600 175.600 173.707 1.893 RESID 94 (V): CA 62.825 62.825 62.207 0.618 RESID 94 (V): CB 32.214 32.214 33.326 -1.112 RESID 94 (V): H 7.627 7.627 7.538 0.089 RESID 95 (H): N 120.999 120.999 125.454 -4.455 RESID 95 (H): HA 4.593 4.593 4.787 -0.194 RESID 95 (H): C 174.146 174.146 174.227 -0.081 RESID 95 (H): CA 55.666 55.666 56.176 -0.510 RESID 95 (H): CB 29.736 29.736 30.359 -0.623 RESID 95 (H): H 8.263 8.263 8.735 -0.472 RESID 96 (H): N 122.740 122.740 116.443 6.297 RESID 96 (H): HA 4.633 4.633 4.723 -0.090 RESID 96 (H): CA 55.895 55.895 55.724 0.171 RESID 96 (H): CB 29.750 29.750 29.926 -0.176 RESID 96 (H): H 8.298 8.298 8.297 0.001 RESID 97 (R): N 118.503 118.503 120.909 -2.406 RESID 97 (R): HA 4.312 4.312 4.393 -0.081 RESID 97 (R): C 175.776 175.776 175.038 0.738 RESID 97 (R): CA 56.225 56.225 55.164 1.061 RESID 97 (R): CB 30.912 30.912 31.736 -0.824 RESID 97 (R): H 8.250 8.250 8.357 -0.107 RESID 98 (S): N 118.482 118.482 114.009 4.473 RESID 98 (S): HA 4.722 4.722 4.465 0.257 RESID 98 (S): CA 56.547 56.547 56.367 0.180 RESID 98 (S): CB 63.624 63.624 64.018 -0.394 RESID 98 (S): H 8.254 8.254 7.942 0.312 RESID 99 (P): HA 4.403 4.403 4.358 0.045 RESID 99 (P): C 176.899 176.899 176.706 0.193 RESID 99 (P): CA 63.701 63.701 64.730 -1.029 RESID 99 (P): CB 31.949 31.949 32.150 -0.201 RESID 100 (E): N 120.187 120.187 114.828 5.359 RESID 100 (E): HA 4.288 4.288 4.358 -0.070 RESID 100 (E): C 176.593 176.593 175.097 1.496 RESID 100 (E): CA 56.722 56.722 56.527 0.195 RESID 100 (E): CB 29.999 29.999 30.674 -0.675 RESID 100 (E): H 8.401 8.401 8.427 -0.026 RESID 101 (T): N 113.968 113.968 115.147 -1.179 RESID 101 (T): HA 4.286 4.286 4.599 -0.313 RESID 101 (T): C 174.525 174.525 174.175 0.350 RESID 101 (T): CA 61.956 61.956 62.776 -0.820 RESID 101 (T): CB 69.697 69.697 69.131 0.566 RESID 101 (T): H 7.945 7.945 7.934 0.011 RESID 102 (H): N 120.322 120.322 125.996 -5.674 RESID 102 (H): HA 4.741 4.741 4.753 -0.012 RESID 102 (H): C 174.783 174.783 173.716 1.067 RESID 102 (H): CA 55.701 55.701 56.842 -1.141 RESID 102 (H): CB 29.093 29.093 31.040 -1.947 RESID 102 (H): H 8.455 8.455 8.508 -0.053 RESID 103 (T): N 114.282 114.282 117.187 -2.905 RESID 103 (T): HA 4.352 4.352 4.505 -0.153 RESID 103 (T): C 175.104 175.104 174.910 0.194 RESID 103 (T): CA 62.057 62.057 62.225 -0.168 RESID 103 (T): CB 69.966 69.966 69.848 0.118 RESID 103 (T): H 8.069 8.069 8.029 0.040 RESID 104 (G): N 111.159 111.159 114.328 -3.169 RESID 104 (G): C 174.776 174.776 174.420 0.356 RESID 104 (G): CA 45.588 45.588 45.079 0.509 RESID 104 (G): H 8.393 8.393 8.467 -0.074 RESID 105 (G): N 108.657 108.657 109.846 -1.189 RESID 105 (G): C 174.957 174.957 175.356 -0.399 RESID 105 (G): CA 45.612 45.612 44.621 0.991 RESID 105 (G): H 8.275 8.275 7.800 0.475 RESID 106 (G): N 108.870 108.870 111.445 -2.575 RESID 106 (G): C 174.877 174.877 173.853 1.024 RESID 106 (G): CA 45.665 45.665 45.231 0.434 RESID 106 (G): H 8.357 8.357 8.238 0.119 RESID 107 (G): N 108.476 108.476 108.102 0.374 RESID 107 (G): C 174.877 174.877 174.295 0.582 RESID 107 (G): CA 45.696 45.696 45.105 0.591 RESID 107 (G): H 8.330 8.330 8.125 0.205 RESID 108 (G): N 108.486 108.486 110.327 -1.841 RESID 108 (G): C 175.345 175.345 175.303 0.042 RESID 108 (G): CA 45.763 45.763 44.431 1.332 RESID 108 (G): H 8.328 8.328 8.466 -0.138 RESID 109 (I): N 120.433 120.433 120.489 -0.056 RESID 109 (I): HA 3.968 3.968 3.968 0.000 RESID 109 (I): C 176.127 176.127 177.092 -0.965 RESID 109 (I): CA 62.735 62.735 63.403 -0.668 RESID 109 (I): CB 38.125 38.125 38.117 0.008 RESID 109 (I): H 8.192 8.192 7.898 0.294 RESID 110 (D): N 121.148 121.148 119.351 1.797 RESID 110 (D): HA 4.306 4.306 4.578 -0.272 RESID 110 (D): C 177.651 177.651 178.191 -0.540 RESID 110 (D): CA 56.776 56.776 57.768 -0.992 RESID 110 (D): CB 41.097 41.097 40.847 0.250 RESID 110 (D): H 8.427 8.427 8.660 -0.233 RESID 111 (R): N 119.228 119.228 119.155 0.073 RESID 111 (R): HA 3.996 3.996 4.260 -0.264 RESID 111 (R): C 177.786 177.786 178.916 -1.130 RESID 111 (R): CA 58.942 58.942 59.049 -0.107 RESID 111 (R): CB 30.196 30.196 29.942 0.254 RESID 111 (R): H 7.850 7.850 8.440 -0.590 RESID 112 (I): N 118.000 118.000 119.538 -1.538 RESID 112 (I): HA 3.813 3.813 4.116 -0.303 RESID 112 (I): C 177.496 177.496 177.919 -0.423 RESID 112 (I): CA 64.812 64.812 62.158 2.654 RESID 112 (I): CB 37.727 37.727 36.896 0.831 RESID 112 (I): H 7.764 7.764 7.799 -0.035 RESID 113 (F): N 118.367 118.367 122.088 -3.721 RESID 113 (F): HA 4.255 4.255 4.282 -0.027 RESID 113 (F): C 177.218 177.218 177.386 -0.168 RESID 113 (F): CA 61.433 61.433 62.334 -0.901 RESID 113 (F): CB 38.807 38.807 39.191 -0.384 RESID 113 (F): H 7.963 7.963 7.896 0.067 RESID 114 (L): N 118.921 118.921 117.260 1.661 RESID 114 (L): HA 3.997 3.997 3.930 0.067 RESID 114 (L): C 178.297 178.297 178.444 -0.147 RESID 114 (L): CA 58.611 58.611 58.158 0.453 RESID 114 (L): CB 41.952 41.952 41.266 0.686 RESID 114 (L): H 7.939 7.939 8.059 -0.120 RESID 115 (W): N 117.464 117.464 119.463 -1.999 RESID 115 (W): HA 4.374 4.374 4.381 -0.007 RESID 115 (W): C 178.572 178.572 178.251 0.321 RESID 115 (W): CA 60.922 60.922 59.781 1.141 RESID 115 (W): CB 28.507 28.507 29.777 -1.270 RESID 115 (W): H 7.969 7.969 7.619 0.350 RESID 116 (M): N 117.069 117.069 118.920 -1.851 RESID 116 (M): HA 4.065 4.065 4.221 -0.156 RESID 116 (M): C 177.425 177.425 178.186 -0.761 RESID 116 (M): CA 59.289 59.289 59.074 0.215 RESID 116 (M): CB 31.692 31.692 32.512 -0.820 RESID 116 (M): H 8.465 8.465 7.721 0.744 RESID 117 (F): N 118.755 118.755 117.586 1.169 RESID 117 (F): HA 4.099 4.099 4.085 0.014 RESID 117 (F): C 177.965 177.965 178.182 -0.217 RESID 117 (F): CA 61.708 61.708 62.144 -0.436 RESID 117 (F): CB 39.185 39.185 38.253 0.932 RESID 117 (F): H 8.418 8.418 7.856 0.562 RESID 118 (I): N 119.133 119.133 115.298 3.835 RESID 118 (I): HA 3.344 3.344 3.870 -0.526 RESID 118 (I): C 177.244 177.244 177.355 -0.111 RESID 118 (I): CA 65.825 65.825 63.920 1.905 RESID 118 (I): CB 37.548 37.548 37.840 -0.292 RESID 118 (I): H 8.266 8.266 7.661 0.605 RESID 119 (I): N 118.846 118.846 121.557 -2.711 RESID 119 (I): HA 3.572 3.572 3.944 -0.372 RESID 119 (I): C 177.523 177.523 177.424 0.099 RESID 119 (I): CA 65.889 65.889 65.220 0.669 RESID 119 (I): CB 37.564 37.564 38.255 -0.691 RESID 119 (I): H 8.308 8.308 7.291 1.017 RESID 120 (V): N 119.228 119.228 118.041 1.187 RESID 120 (V): HA 3.508 3.508 3.847 -0.339 RESID 120 (V): C 177.651 177.651 177.100 0.551 RESID 120 (V): CA 67.601 67.601 65.031 2.570 RESID 120 (V): CB 31.406 31.406 30.572 0.834 RESID 120 (V): H 8.399 8.399 7.936 0.463 RESID 121 (C): N 117.151 117.151 119.091 -1.940 RESID 121 (C): HA 3.903 3.903 4.035 -0.133 RESID 121 (C): C 177.719 177.719 176.986 0.733 RESID 121 (C): CA 64.298 64.298 63.770 0.528 RESID 121 (C): CB 26.677 26.677 27.253 -0.576 RESID 121 (C): H 8.008 8.008 7.423 0.585 RESID 122 (L): N 121.402 121.402 120.761 0.641 RESID 122 (L): HA 3.983 3.983 4.199 -0.216 RESID 122 (L): C 178.282 178.282 178.739 -0.457 RESID 122 (L): CA 58.545 58.545 57.804 0.741 RESID 122 (L): CB 41.966 41.966 41.416 0.550 RESID 122 (L): H 8.417 8.417 7.712 0.705 RESID 123 (L): N 118.543 118.543 119.763 -1.220 RESID 123 (L): HA 3.920 3.920 4.018 -0.097 RESID 123 (L): C 179.028 179.028 178.727 0.301 RESID 123 (L): CA 58.117 58.117 58.538 -0.420 RESID 123 (L): CB 42.056 42.056 40.894 1.162 RESID 123 (L): H 8.590 8.590 7.754 0.836 RESID 124 (G): N 104.896 104.896 105.659 -0.763 RESID 124 (G): C 173.932 173.932 176.001 -2.069 RESID 124 (G): CA 47.227 47.227 47.617 -0.390 RESID 124 (G): H 8.601 8.601 8.247 0.354 RESID 125 (T): N 115.403 115.403 119.238 -3.835 RESID 125 (T): HA 3.686 3.686 3.901 -0.215 RESID 125 (T): C 176.407 176.407 176.815 -0.408 RESID 125 (T): CA 67.565 67.565 67.071 0.494 RESID 125 (T): CB 68.143 68.143 68.404 -0.261 RESID 125 (T): H 7.734 7.734 7.540 0.194 RESID 126 (V): N 119.056 119.056 121.146 -2.090 RESID 126 (V): HA 3.539 3.539 3.707 -0.168 RESID 126 (V): C 177.628 177.628 177.961 -0.333 RESID 126 (V): CA 66.601 66.601 66.837 -0.236 RESID 126 (V): CB 31.494 31.494 31.682 -0.188 RESID 126 (V): H 8.015 8.015 8.257 -0.242 RESID 127 (G): N 104.644 104.644 107.365 -2.721 RESID 127 (G): C 173.933 173.933 175.863 -1.930 RESID 127 (G): CA 47.281 47.281 47.289 -0.008 RESID 127 (G): H 8.248 8.248 8.361 -0.113 RESID 128 (L): N 117.354 117.354 120.701 -3.347 RESID 128 (L): HA 4.012 4.012 4.040 -0.028 RESID 128 (L): C 177.443 177.443 178.258 -0.815 RESID 128 (L): CA 56.626 56.626 57.102 -0.476 RESID 128 (L): CB 42.260 42.260 41.861 0.399 RESID 128 (L): H 7.568 7.568 8.002 -0.434 RESID 129 (F): N 113.971 113.971 116.822 -2.851 RESID 129 (F): HA 4.458 4.458 4.316 0.142 RESID 129 (F): C 176.216 176.216 176.075 0.141 RESID 129 (F): CA 58.385 58.385 60.607 -2.222 RESID 129 (F): CB 39.719 39.719 39.669 0.050 RESID 129 (F): H 7.639 7.639 7.831 -0.192 RESID 130 (L): N 117.752 117.752 119.973 -2.221 RESID 130 (L): HA 4.433 4.433 4.826 -0.393 RESID 130 (L): CA 54.156 54.156 52.065 2.091 RESID 130 (L): H 8.099 8.099 7.532 0.567 RESID 131 (P): HA 4.450 4.450 5.103 -0.653 RESID 131 (P): CA 63.899 63.899 61.464 2.435 RESID 132 (P): HA 4.262 4.262 4.414 -0.152 RESID 132 (P): C 177.616 177.616 178.668 -1.052 RESID 132 (P): CA 64.980 64.980 65.452 -0.472 RESID 132 (P): CB 31.625 31.625 31.919 -0.294 RESID 133 (W): N 115.508 115.508 119.336 -3.828 RESID 133 (W): HA 4.592 4.592 4.451 0.141 RESID 133 (W): C 176.842 176.842 176.671 0.171 RESID 133 (W): CA 57.283 57.283 59.479 -2.196 RESID 133 (W): CB 28.596 28.596 28.750 -0.154 RESID 133 (W): H 7.311 7.311 8.386 -1.075 RESID 134 (L): N 119.570 119.570 115.888 3.682 RESID 134 (L): HA 4.177 4.177 4.179 -0.002 RESID 134 (L): C 175.768 175.768 177.441 -1.673 RESID 134 (L): CA 55.621 55.621 54.623 0.998 RESID 134 (L): CB 42.648 42.648 41.935 0.713 RESID 134 (L): H 7.453 7.453 7.256 0.197 RESID 135 (A): N 119.004 119.004 121.372 -2.368 RESID 135 (A): HA 4.223 4.223 4.193 0.030 RESID 135 (A): C 177.170 177.170 178.306 -1.136 RESID 135 (A): CA 52.456 52.456 54.052 -1.596 RESID 135 (A): CB 19.736 19.736 19.626 0.110 RESID 135 (A): H 7.541 7.541 7.444 0.097 RESID 136 (G): N 105.879 105.879 104.412 1.467 RESID 136 (G): C 173.042 173.042 174.460 -1.418 RESID 136 (G): CA 45.693 45.693 45.132 0.561 RESID 136 (G): H 7.846 7.846 7.940 -0.094 N HA C CA CB H RESID 6 (L): -1.128 -0.339 ----- 2.069 -0.531 0.200 RESID 7 (P): ----- -0.168 0.569 2.604 -0.849 ----- RESID 8 (L): 1.865 -0.083 -0.182 0.813 0.358 -0.264 RESID 9 (F): -1.426 0.053 0.510 -0.645 0.372 0.195 RESID 10 (Y): -0.943 0.224 0.229 0.840 0.965 0.079 RESID 11 (T): 0.967 0.002 -0.321 0.775 -0.190 0.488 RESID 12 (I): -1.657 -0.027 -1.675 1.133 1.411 0.615 RESID 13 (N): -4.308 -0.031 -1.933 0.221 0.529 0.254 RESID 14 (L): -3.981 0.141 -0.855 0.201 -0.403 0.236 RESID 15 (I): -2.123 -0.141 ----- 2.968 -0.917 -0.134 RESID 17 (P): ----- -0.280 -1.245 1.325 -0.019 ----- RESID 18 (C): -4.306 -0.088 0.324 1.340 0.104 -0.038 RESID 19 (L): 3.670 -0.110 -0.206 1.143 0.678 1.197 RESID 20 (L): -1.960 0.019 -0.762 0.629 0.691 0.856 RESID 21 (I): 3.135 -0.173 -0.482 0.570 0.787 -0.136 RESID 22 (S): -1.719 -0.211 0.311 1.935 -0.089 0.685 RESID 23 (C): -1.592 -0.120 0.937 0.873 -0.235 -0.449 RESID 24 (L): -3.283 0.139 -0.606 -0.398 0.056 0.424 RESID 25 (T): 1.177 -0.377 -1.275 1.712 ----- 0.371 RESID 26 (V): -2.275 -0.269 -0.532 1.678 1.142 0.349 RESID 27 (L): -3.714 -0.097 -1.020 0.267 0.961 0.019 RESID 28 (V): -0.497 -0.148 -1.131 -0.150 0.498 0.360 RESID 29 (F): -2.790 -0.025 -0.912 -0.571 0.337 0.073 RESID 30 (Y): -3.395 0.168 -0.177 -0.647 0.100 0.072 RESID 31 (L): 1.513 -0.158 ----- 2.117 -1.886 -0.048 RESID 34 (E): ----- ----- -0.094 2.037 ----- ----- RESID 35 (C): -2.366 -0.332 0.280 1.222 -0.357 -0.368 RESID 36 (G): -2.004 ----- -0.873 0.685 ----- 0.247 RESID 37 (E): -0.343 0.023 -0.877 -1.465 0.040 -0.246 RESID 38 (K): 4.371 0.180 -0.858 -1.515 -0.353 0.168 RESID 39 (I): -2.659 -0.173 -1.083 0.486 ----- 0.330 RESID 40 (T): 1.399 -0.176 -0.744 1.265 ----- 0.670 RESID 41 (L): 0.271 -0.090 0.701 0.191 -0.003 0.367 RESID 42 (C): 0.701 -0.101 -0.035 0.833 -0.698 0.273 RESID 43 (I): -2.339 -0.040 -0.810 0.502 1.161 0.734 RESID 44 (S): -0.276 -0.118 -0.187 1.266 ----- 0.292 RESID 45 (V): 1.317 -0.125 -0.729 0.893 0.120 0.657 RESID 46 (L): -0.694 -0.019 1.408 0.612 0.067 0.364 RESID 47 (L): 0.174 0.222 -0.730 -0.219 0.298 0.787 RESID 48 (S): 0.896 -0.170 -1.363 1.612 0.210 0.363 RESID 49 (L): -0.853 -0.085 -0.904 -0.070 -0.036 0.414 RESID 50 (T): 0.985 -0.443 -0.388 2.381 ----- 0.050 RESID 51 (V): -2.970 -0.331 -0.225 1.085 -0.170 0.127 RESID 52 (F): -1.543 -0.208 0.128 1.379 0.073 -0.504 RESID 53 (L): -4.102 0.318 1.530 0.245 0.475 0.940 RESID 54 (L): 0.967 0.134 -0.133 0.120 0.039 0.874 RESID 55 (L): 0.548 0.161 0.333 0.545 0.101 0.761 RESID 56 (I): 0.217 -0.221 -0.603 0.940 0.596 0.612 RESID 57 (T): 0.453 -0.174 -0.216 0.577 0.424 -0.208 RESID 58 (E): -3.963 0.029 -1.060 -0.788 -0.726 -0.162 RESID 59 (I): 0.650 0.037 -0.795 0.172 -0.170 0.374 RESID 60 (I): 1.109 0.425 ----- -1.769 2.165 -0.024 RESID 61 (P): ----- -0.010 0.463 -0.158 -0.629 ----- RESID 62 (S): 2.456 -0.193 2.285 0.472 -0.274 0.359 RESID 63 (T): -3.814 -0.399 1.452 1.083 -0.944 -0.267 RESID 64 (S): -2.749 -0.077 0.641 -0.538 0.577 -1.078 RESID 65 (S): 2.200 0.027 0.663 -0.079 0.380 -0.099 RESID 66 (V): -1.053 -0.253 -0.208 2.090 -0.636 0.272 RESID 67 (S): 2.799 0.187 ----- -0.879 0.096 -0.398 RESID 68 (P): ----- -0.421 -0.329 1.196 -0.527 ----- RESID 69 (S): 0.481 0.258 -1.639 -2.520 0.650 -0.157 RESID 70 (I): -0.293 -0.090 0.696 1.605 -0.007 -0.061 RESID 71 (G): 0.223 ----- -0.875 0.372 ----- 0.046 RESID 72 (E): 0.093 -0.411 -0.004 1.885 -0.348 0.118 RESID 73 (Y): -5.085 -0.076 2.762 0.671 0.189 0.237 RESID 74 (L): 2.298 0.268 -0.775 0.581 0.027 -0.383 RESID 75 (L): 0.619 0.024 -0.124 0.202 0.114 0.803 RESID 76 (F): -1.879 0.022 -0.633 -0.528 0.446 0.131 RESID 77 (T): 0.353 -0.148 -0.411 1.600 ----- -0.200 RESID 78 (M): -1.278 0.178 1.109 -1.285 -0.852 0.883 RESID 79 (I): 2.676 -0.039 -1.421 0.798 0.116 0.004 RESID 80 (F): -1.102 0.004 1.555 0.079 -0.602 0.600 RESID 81 (V): 3.905 -0.096 0.452 0.741 0.162 0.248 RESID 82 (T): -1.367 -0.218 0.110 0.938 -0.725 0.093 RESID 83 (L): -0.920 -0.021 -0.622 0.723 0.331 1.007 RESID 84 (S): 0.753 -0.019 1.007 2.142 0.594 0.053 RESID 85 (I): 2.912 -0.079 0.278 0.570 -0.303 0.659 RESID 86 (V): 0.032 -0.140 -0.432 1.064 0.097 0.704 RESID 87 (I): -1.506 -0.245 -0.835 2.486 1.114 0.533 RESID 88 (T): -1.196 -0.666 -1.719 1.393 -0.939 0.137 RESID 89 (V): -3.212 -0.480 0.119 2.036 0.496 -0.572 RESID 90 (F): -3.775 0.070 -0.488 -0.188 0.839 0.257 RESID 91 (V): -2.788 0.114 -0.229 -0.225 -0.024 0.489 RESID 92 (L): 0.249 -0.024 -0.696 0.280 -0.609 0.311 RESID 93 (N): -0.472 0.151 -0.827 -1.612 -0.111 -0.104 RESID 94 (V): 0.217 -0.297 1.893 0.618 -1.112 0.089 RESID 95 (H): -4.455 -0.194 -0.081 -0.510 -0.623 -0.472 RESID 96 (H): 6.297 -0.090 ----- 0.171 -0.176 0.001 RESID 97 (R): -2.406 -0.081 0.738 1.061 -0.824 -0.107 RESID 98 (S): 4.473 0.257 ----- 0.180 -0.394 0.312 RESID 99 (P): ----- 0.045 0.193 -1.029 -0.201 ----- RESID 100 (E): 5.359 -0.070 1.496 0.195 -0.675 -0.026 RESID 101 (T): -1.179 -0.313 0.350 -0.820 0.566 0.011 RESID 102 (H): -5.674 -0.012 1.067 -1.141 -1.947 -0.053 RESID 103 (T): -2.905 -0.153 0.194 -0.168 0.118 0.040 RESID 104 (G): -3.169 ----- 0.356 0.509 ----- -0.074 RESID 105 (G): -1.189 ----- -0.399 0.991 ----- 0.475 RESID 106 (G): -2.575 ----- 1.024 0.434 ----- 0.119 RESID 107 (G): 0.374 ----- 0.582 0.591 ----- 0.205 RESID 108 (G): -1.841 ----- 0.042 1.332 ----- -0.138 RESID 109 (I): -0.056 0.000 -0.965 -0.668 0.008 0.294 RESID 110 (D): 1.797 -0.272 -0.540 -0.992 0.250 -0.233 RESID 111 (R): 0.073 -0.264 -1.130 -0.107 0.254 -0.590 RESID 112 (I): -1.538 -0.303 -0.423 2.654 0.831 -0.035 RESID 113 (F): -3.721 -0.027 -0.168 -0.901 -0.384 0.067 RESID 114 (L): 1.661 0.067 -0.147 0.453 0.686 -0.120 RESID 115 (W): -1.999 -0.007 0.321 1.141 -1.270 0.350 RESID 116 (M): -1.851 -0.156 -0.761 0.215 -0.820 0.744 RESID 117 (F): 1.169 0.014 -0.217 -0.436 0.932 0.562 RESID 118 (I): 3.835 -0.526 -0.111 1.905 -0.292 0.605 RESID 119 (I): -2.711 -0.372 0.099 0.669 -0.691 1.017 RESID 120 (V): 1.187 -0.339 0.551 2.570 0.834 0.463 RESID 121 (C): -1.940 -0.133 0.733 0.528 -0.576 0.585 RESID 122 (L): 0.641 -0.216 -0.457 0.741 0.550 0.705 RESID 123 (L): -1.220 -0.097 0.301 -0.420 1.162 0.836 RESID 124 (G): -0.763 ----- -2.069 -0.390 ----- 0.354 RESID 125 (T): -3.835 -0.215 -0.408 0.494 -0.261 0.194 RESID 126 (V): -2.090 -0.168 -0.333 -0.236 -0.188 -0.242 RESID 127 (G): -2.721 ----- -1.930 -0.008 ----- -0.113 RESID 128 (L): -3.347 -0.028 -0.815 -0.476 0.399 -0.434 RESID 129 (F): -2.851 0.142 0.141 -2.222 0.050 -0.192 RESID 130 (L): -2.221 -0.393 ----- 2.091 ----- 0.567 RESID 131 (P): ----- -0.653 ----- 2.435 ----- ----- RESID 132 (P): ----- -0.152 -1.052 -0.472 -0.294 ----- RESID 133 (W): -3.828 0.141 0.171 -2.196 -0.154 -1.075 RESID 134 (L): 3.682 -0.002 -1.673 0.998 0.713 0.197 RESID 135 (A): -2.368 0.030 -1.136 -1.596 0.110 0.097 RESID 136 (G): 1.467 ----- -1.418 0.561 ----- -0.094 DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 121 Average Difference: 0.679 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 130 Average Difference: 0.081 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 120 Average Difference: 0.183 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 129 Average Difference: -0.484 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 110 Average Difference: -0.024 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 121 Average Difference: -0.186 +/- 0.414 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.142 -0.515 RESID 5 (E): HA 4.208 4.208 4.391 -0.183 RESID 5 (E): C 176.581 176.581 175.124 1.457 RESID 5 (E): CA 57.045 57.045 56.277 0.768 RESID 5 (E): CB 30.038 30.038 29.806 0.232 RESID 5 (E): H 8.003 8.003 8.348 -0.345 RESID 6 (L): N 121.267 121.267 122.371 -1.104 RESID 6 (L): HA 4.425 4.425 4.683 -0.258 RESID 6 (L): CA 55.635 55.635 53.478 2.157 RESID 6 (L): CB 41.296 41.296 41.809 -0.513 RESID 6 (L): H 8.104 8.104 7.871 0.233 RESID 7 (P): HA 4.399 4.399 4.555 -0.156 RESID 7 (P): C 178.408 178.408 177.961 0.447 RESID 7 (P): CA 64.712 64.712 62.066 2.646 RESID 7 (P): CB 31.917 31.917 32.835 -0.918 RESID 8 (L): N 121.835 121.835 121.023 0.812 RESID 8 (L): HA 4.089 4.089 4.056 0.033 RESID 8 (L): C 177.902 177.902 178.308 -0.406 RESID 8 (L): CA 58.105 58.105 57.618 0.486 RESID 8 (L): CB 41.607 41.607 41.116 0.491 RESID 8 (L): H 8.162 8.162 8.547 -0.385 RESID 9 (F): N 118.342 118.342 119.051 -0.709 RESID 9 (F): HA 4.189 4.189 4.155 0.034 RESID 9 (F): C 177.596 177.596 177.112 0.484 RESID 9 (F): CA 61.114 61.114 61.127 -0.013 RESID 9 (F): CB 38.727 38.727 38.191 0.537 RESID 9 (F): H 8.318 8.318 8.189 0.129 RESID 10 (Y): N 117.584 117.584 118.846 -1.262 RESID 10 (Y): HA 4.154 4.154 3.790 0.364 RESID 10 (Y): C 177.630 177.630 177.288 0.342 RESID 10 (Y): CA 61.036 61.036 59.905 1.131 RESID 10 (Y): CB 38.660 38.660 38.144 0.516 RESID 10 (Y): H 8.105 8.105 8.391 -0.286 RESID 11 (T): N 115.563 115.563 116.554 -0.991 RESID 11 (T): HA 3.871 3.871 3.872 -0.001 RESID 11 (T): C 175.955 175.955 176.558 -0.603 RESID 11 (T): CA 67.290 67.290 66.575 0.715 RESID 11 (T): CB 68.201 68.201 68.636 -0.435 RESID 11 (T): H 7.915 7.915 7.638 0.277 RESID 12 (I): N 119.727 119.727 119.933 -0.206 RESID 12 (I): HA 3.699 3.699 3.937 -0.238 RESID 12 (I): C 175.773 175.773 177.029 -1.256 RESID 12 (I): CA 64.699 64.699 62.836 1.863 RESID 12 (I): CB 38.096 38.096 36.722 1.374 RESID 12 (I): H 8.186 8.186 7.860 0.326 RESID 13 (N): N 114.190 114.190 118.728 -4.538 RESID 13 (N): HA 4.422 4.422 4.504 -0.082 RESID 13 (N): C 174.786 174.786 176.628 -1.842 RESID 13 (N): CA 55.555 55.555 55.379 0.176 RESID 13 (N): CB 39.358 39.358 38.924 0.434 RESID 13 (N): H 7.601 7.601 7.321 0.280 RESID 14 (L): N 115.031 115.031 118.929 -3.898 RESID 14 (L): HA 4.196 4.196 4.012 0.184 RESID 14 (L): C 177.540 177.540 178.215 -0.675 RESID 14 (L): CA 56.407 56.407 56.188 0.219 RESID 14 (L): CB 41.842 41.842 42.304 -0.462 RESID 14 (L): H 7.390 7.390 7.306 0.084 RESID 15 (I): N 118.223 118.223 120.053 -1.830 RESID 15 (I): HA 3.613 3.613 3.719 -0.106 RESID 15 (I): CA 65.720 65.720 62.790 2.930 RESID 15 (I): CB 37.612 37.612 38.407 -0.795 RESID 15 (I): H 8.123 8.123 7.396 0.727 RESID 17 (P): HA 4.069 4.069 4.294 -0.225 RESID 17 (P): C 177.721 177.721 178.973 -1.252 RESID 17 (P): CA 66.761 66.761 65.424 1.337 RESID 17 (P): CB 30.742 30.742 30.721 0.021 RESID 18 (C): N 113.538 113.538 116.118 -2.580 RESID 18 (C): HA 4.008 4.008 4.036 -0.028 RESID 18 (C): C 177.683 177.683 176.281 1.402 RESID 18 (C): CA 64.500 64.500 63.272 1.228 RESID 18 (C): CB 26.873 26.873 27.260 -0.387 RESID 18 (C): H 7.410 7.410 7.396 0.014 RESID 19 (L): N 122.545 122.545 118.032 4.513 RESID 19 (L): HA 3.999 3.999 4.154 -0.155 RESID 19 (L): C 178.608 178.608 178.947 -0.339 RESID 19 (L): CA 58.421 58.421 57.097 1.324 RESID 19 (L): CB 41.844 41.844 41.555 0.289 RESID 19 (L): H 8.635 8.635 7.370 1.265 RESID 20 (L): N 119.404 119.404 121.119 -1.715 RESID 20 (L): HA 4.006 4.006 3.927 0.079 RESID 20 (L): C 178.540 178.540 179.113 -0.573 RESID 20 (L): CA 58.799 58.799 58.408 0.391 RESID 20 (L): CB 41.999 41.999 42.165 -0.166 RESID 20 (L): H 8.392 8.392 7.500 0.892 RESID 21 (I): N 117.335 117.335 113.723 3.612 RESID 21 (I): HA 3.651 3.651 3.828 -0.177 RESID 21 (I): C 177.249 177.249 177.332 -0.083 RESID 21 (I): CA 65.261 65.261 64.545 0.716 RESID 21 (I): CB 37.960 37.960 37.229 0.731 RESID 21 (I): H 8.403 8.403 8.367 0.036 RESID 22 (S): N 116.385 116.385 118.667 -2.282 RESID 22 (S): HA 4.056 4.056 4.192 -0.136 RESID 22 (S): C 176.813 176.813 176.455 0.358 RESID 22 (S): CA 63.866 63.866 62.158 1.708 RESID 22 (S): CB 62.898 62.898 63.059 -0.162 RESID 22 (S): H 8.271 8.271 7.539 0.732 RESID 23 (C): N 119.001 119.001 119.595 -0.594 RESID 23 (C): HA 3.990 3.990 4.174 -0.184 RESID 23 (C): C 177.594 177.594 176.187 1.407 RESID 23 (C): CA 64.429 64.429 63.569 0.860 RESID 23 (C): CB 26.940 26.940 26.910 0.030 RESID 23 (C): H 8.161 8.161 8.759 -0.598 RESID 24 (L): N 117.814 117.814 121.446 -3.632 RESID 24 (L): HA 3.977 3.977 3.897 0.080 RESID 24 (L): C 177.944 177.944 178.797 -0.853 RESID 24 (L): CA 58.287 58.287 58.688 -0.401 RESID 24 (L): CB 41.903 41.903 41.277 0.626 RESID 24 (L): H 8.106 8.106 7.648 0.458 RESID 25 (T): N 115.670 115.670 115.482 0.188 RESID 25 (T): HA 3.687 3.687 4.008 -0.321 RESID 25 (T): C 175.845 175.845 176.825 -0.980 RESID 25 (T): CA 68.306 68.306 67.258 1.048 RESID 25 (T): H 7.924 7.924 7.494 0.430 RESID 26 (V): N 118.809 118.809 121.228 -2.419 RESID 26 (V): HA 3.515 3.515 3.488 0.027 RESID 26 (V): C 177.530 177.530 177.608 -0.078 RESID 26 (V): CA 67.281 67.281 66.046 1.235 RESID 26 (V): CB 31.724 31.724 30.855 0.869 RESID 26 (V): H 7.764 7.764 7.343 0.421 RESID 27 (L): N 117.958 117.958 121.049 -3.091 RESID 27 (L): HA 4.036 4.036 4.021 0.015 RESID 27 (L): C 178.163 178.163 178.974 -0.811 RESID 27 (L): CA 58.509 58.509 58.324 0.185 RESID 27 (L): CB 41.919 41.919 40.822 1.097 RESID 27 (L): H 7.912 7.912 8.156 -0.244 RESID 28 (V): N 114.472 114.472 117.729 -3.257 RESID 28 (V): HA 3.535 3.535 3.697 -0.162 RESID 28 (V): C 176.871 176.871 178.030 -1.159 RESID 28 (V): CA 65.977 65.977 66.508 -0.531 RESID 28 (V): CB 31.934 31.934 31.508 0.426 RESID 28 (V): H 7.892 7.892 7.581 0.311 RESID 29 (F): N 115.206 115.206 115.939 -0.733 RESID 29 (F): HA 4.203 4.203 4.119 0.084 RESID 29 (F): C 176.614 176.614 176.832 -0.218 RESID 29 (F): CA 60.964 60.964 60.995 -0.030 RESID 29 (F): CB 39.752 39.752 38.739 1.013 RESID 29 (F): H 7.748 7.748 7.866 -0.118 RESID 30 (Y): N 115.975 115.975 118.768 -2.793 RESID 30 (Y): HA 4.322 4.322 4.454 -0.132 RESID 30 (Y): C 175.553 175.553 176.545 -0.992 RESID 30 (Y): CA 59.598 59.598 59.743 -0.145 RESID 30 (Y): CB 39.763 39.763 40.039 -0.276 RESID 30 (Y): H 7.985 7.985 7.694 0.291 RESID 31 (L): N 120.780 120.780 120.509 0.271 RESID 31 (L): HA 4.427 4.427 4.716 -0.289 RESID 31 (L): CA 54.665 54.665 51.173 3.492 RESID 31 (L): CB 42.388 42.388 42.966 -0.578 RESID 31 (L): H 7.643 7.643 7.899 -0.256 RESID 34 (E): C 176.271 176.271 175.826 0.445 RESID 34 (E): CA 57.590 57.590 55.936 1.654 RESID 35 (C): N 116.430 116.430 117.276 -0.846 RESID 35 (C): HA 4.367 4.367 4.513 -0.146 RESID 35 (C): C 175.198 175.198 175.981 -0.783 RESID 35 (C): CA 60.293 60.293 58.958 1.335 RESID 35 (C): CB 28.130 28.130 28.894 -0.764 RESID 35 (C): H 7.970 7.970 8.331 -0.361 RESID 36 (G): N 108.315 108.315 108.265 0.050 RESID 36 (G): C 174.610 174.610 174.751 -0.141 RESID 36 (G): CA 46.004 46.004 45.093 0.912 RESID 36 (G): H 8.120 8.120 8.050 0.070 RESID 37 (E): N 121.347 121.347 120.637 0.710 RESID 37 (E): HA 4.047 4.047 4.038 0.009 RESID 37 (E): C 177.338 177.338 178.158 -0.820 RESID 37 (E): CA 58.507 58.507 59.592 -1.085 RESID 37 (E): CB 29.570 29.570 29.542 0.028 RESID 37 (E): H 8.423 8.423 8.518 -0.095 RESID 38 (K): N 123.788 123.788 118.459 5.329 RESID 38 (K): HA 4.196 4.196 4.074 0.122 RESID 38 (K): C 177.976 177.976 178.911 -0.935 RESID 38 (K): CA 58.273 58.273 58.923 -0.650 RESID 38 (K): CB 31.649 31.649 31.571 0.078 RESID 38 (K): H 8.211 8.211 8.251 -0.040 RESID 39 (I): N 115.675 115.675 119.302 -3.627 RESID 39 (I): HA 3.608 3.608 3.713 -0.105 RESID 39 (I): C 177.204 177.204 178.012 -0.808 RESID 39 (I): CA 65.501 65.501 65.479 0.022 RESID 39 (I): H 7.933 7.933 8.005 -0.072 RESID 40 (T): N 117.411 117.411 115.832 1.579 RESID 40 (T): HA 3.844 3.844 3.968 -0.124 RESID 40 (T): C 175.983 175.983 176.625 -0.642 RESID 40 (T): CA 67.360 67.360 66.358 1.002 RESID 40 (T): H 8.362 8.362 7.640 0.722 RESID 41 (L): N 123.059 123.059 122.623 0.436 RESID 41 (L): HA 4.016 4.016 4.097 -0.081 RESID 41 (L): C 178.914 178.914 178.168 0.746 RESID 41 (L): CA 58.366 58.366 57.921 0.445 RESID 41 (L): CB 42.050 42.050 41.735 0.315 RESID 41 (L): H 8.282 8.282 7.885 0.397 RESID 42 (C): N 118.762 118.762 118.264 0.498 RESID 42 (C): HA 3.936 3.936 3.986 -0.050 RESID 42 (C): C 176.607 176.607 176.742 -0.135 RESID 42 (C): CA 64.317 64.317 64.155 0.162 RESID 42 (C): CB 26.919 26.919 27.318 -0.399 RESID 42 (C): H 8.195 8.195 8.359 -0.164 RESID 43 (I): N 117.589 117.589 119.952 -2.363 RESID 43 (I): HA 3.607 3.607 3.622 -0.015 RESID 43 (I): C 177.323 177.323 178.055 -0.732 RESID 43 (I): CA 65.249 65.249 65.353 -0.104 RESID 43 (I): CB 38.038 38.038 37.831 0.207 RESID 43 (I): H 8.428 8.428 7.555 0.873 RESID 44 (S): N 115.950 115.950 116.768 -0.818 RESID 44 (S): HA 4.012 4.012 4.235 -0.223 RESID 44 (S): C 176.965 176.965 176.763 0.202 RESID 44 (S): CA 63.575 63.575 62.633 0.943 RESID 44 (S): H 7.984 7.984 7.506 0.478 RESID 45 (V): N 123.544 123.544 120.871 2.673 RESID 45 (V): HA 3.548 3.548 3.829 -0.281 RESID 45 (V): C 177.139 177.139 178.142 -1.003 RESID 45 (V): CA 67.233 67.233 65.678 1.555 RESID 45 (V): CB 31.642 31.642 31.338 0.304 RESID 45 (V): H 8.280 8.280 8.593 -0.313 RESID 46 (L): N 119.883 119.883 121.100 -1.217 RESID 46 (L): HA 3.943 3.943 4.183 -0.240 RESID 46 (L): C 180.125 180.125 178.205 1.920 RESID 46 (L): CA 58.600 58.600 57.835 0.765 RESID 46 (L): CB 42.012 42.012 41.891 0.121 RESID 46 (L): H 8.117 8.117 7.725 0.392 RESID 47 (L): N 120.193 120.193 120.617 -0.424 RESID 47 (L): HA 4.004 4.004 3.825 0.179 RESID 47 (L): C 178.370 178.370 178.920 -0.550 RESID 47 (L): CA 58.426 58.426 58.895 -0.469 RESID 47 (L): CB 42.055 42.055 41.695 0.360 RESID 47 (L): H 8.933 8.933 7.919 1.014 RESID 48 (S): N 115.861 115.861 114.662 1.199 RESID 48 (S): HA 4.013 4.013 4.188 -0.175 RESID 48 (S): C 175.642 175.642 177.075 -1.433 RESID 48 (S): CA 63.571 63.571 62.428 1.143 RESID 48 (S): CB 62.879 62.879 63.081 -0.202 RESID 48 (S): H 7.996 7.996 7.634 0.362 RESID 49 (L): N 120.673 120.673 122.554 -1.881 RESID 49 (L): HA 4.035 4.035 4.194 -0.159 RESID 49 (L): C 178.229 178.229 179.038 -0.809 RESID 49 (L): CA 58.283 58.283 58.140 0.143 RESID 49 (L): CB 41.946 41.946 42.126 -0.180 RESID 49 (L): H 8.352 8.352 7.551 0.801 RESID 50 (T): N 115.582 115.582 114.944 0.638 RESID 50 (T): HA 3.672 3.672 4.083 -0.411 RESID 50 (T): C 175.877 175.877 176.874 -0.997 RESID 50 (T): CA 68.628 68.628 66.681 1.947 RESID 50 (T): H 7.937 7.937 8.356 -0.419 RESID 51 (V): N 119.774 119.774 122.260 -2.486 RESID 51 (V): HA 3.498 3.498 3.768 -0.270 RESID 51 (V): C 177.162 177.162 177.365 -0.203 RESID 51 (V): CA 67.585 67.585 66.588 0.997 RESID 51 (V): CB 31.521 31.521 31.957 -0.436 RESID 51 (V): H 8.115 8.115 8.030 0.085 RESID 52 (F): N 118.808 118.808 120.439 -1.631 RESID 52 (F): HA 4.122 4.122 4.311 -0.189 RESID 52 (F): C 176.697 176.697 176.479 0.218 RESID 52 (F): CA 61.771 61.771 60.175 1.596 RESID 52 (F): CB 39.262 39.262 39.277 -0.015 RESID 52 (F): H 8.256 8.256 8.345 -0.089 RESID 53 (L): N 117.267 117.267 121.409 -4.142 RESID 53 (L): HA 3.893 3.893 3.568 0.325 RESID 53 (L): C 179.319 179.319 177.861 1.458 RESID 53 (L): CA 57.985 57.985 57.837 0.148 RESID 53 (L): CB 41.827 41.827 41.333 0.494 RESID 53 (L): H 8.443 8.443 7.810 0.633 RESID 54 (L): N 119.762 119.762 118.913 0.849 RESID 54 (L): HA 4.054 4.054 3.944 0.110 RESID 54 (L): C 178.827 178.827 178.968 -0.141 RESID 54 (L): CA 58.105 58.105 58.084 0.021 RESID 54 (L): CB 41.947 41.947 41.827 0.120 RESID 54 (L): H 8.205 8.205 7.348 0.857 RESID 55 (L): N 118.585 118.585 117.913 0.672 RESID 55 (L): HA 4.077 4.077 3.896 0.181 RESID 55 (L): C 178.909 178.909 178.675 0.234 RESID 55 (L): CA 58.108 58.108 57.587 0.521 RESID 55 (L): CB 41.979 41.979 41.842 0.137 RESID 55 (L): H 8.179 8.179 7.427 0.752 RESID 56 (I): N 116.079 116.079 116.344 -0.265 RESID 56 (I): HA 3.729 3.729 3.914 -0.185 RESID 56 (I): C 176.988 176.988 177.750 -0.762 RESID 56 (I): CA 64.257 64.257 63.377 0.880 RESID 56 (I): CB 37.417 37.417 36.741 0.676 RESID 56 (I): H 8.040 8.040 7.403 0.637 RESID 57 (T): N 110.105 110.105 110.382 -0.277 RESID 57 (T): HA 4.015 4.015 4.152 -0.137 RESID 57 (T): C 175.435 175.435 176.035 -0.600 RESID 57 (T): CA 65.067 65.067 64.790 0.277 RESID 57 (T): CB 69.179 69.179 68.921 0.258 RESID 57 (T): H 7.655 7.655 7.762 -0.107 RESID 58 (E): N 117.313 117.313 120.999 -3.686 RESID 58 (E): HA 4.333 4.333 4.336 -0.003 RESID 58 (E): C 176.940 176.940 178.086 -1.146 RESID 58 (E): CA 57.068 57.068 57.701 -0.633 RESID 58 (E): CB 29.396 29.396 29.666 -0.271 RESID 58 (E): H 7.521 7.521 7.885 -0.364 RESID 59 (I): N 114.870 114.870 114.383 0.487 RESID 59 (I): HA 4.089 4.089 4.091 -0.002 RESID 59 (I): C 175.456 175.456 176.487 -1.031 RESID 59 (I): CA 62.434 62.434 62.252 0.182 RESID 59 (I): CB 38.657 38.657 38.737 -0.080 RESID 59 (I): H 7.579 7.579 7.321 0.258 RESID 60 (I): N 119.354 119.354 118.479 0.875 RESID 60 (I): HA 4.304 4.304 3.824 0.480 RESID 60 (I): CA 59.617 59.617 61.510 -1.893 RESID 60 (I): CB 38.862 38.862 36.654 2.208 RESID 60 (I): H 7.629 7.629 7.577 0.052 RESID 61 (P): HA 4.400 4.400 4.347 0.053 RESID 61 (P): C 177.144 177.144 176.782 0.362 RESID 61 (P): CA 63.808 63.808 64.258 -0.451 RESID 61 (P): CB 31.882 31.882 32.484 -0.602 RESID 62 (S): N 114.474 114.474 110.708 3.766 RESID 62 (S): HA 4.434 4.434 4.377 0.057 RESID 62 (S): C 175.161 175.161 173.508 1.653 RESID 62 (S): CA 59.047 59.047 58.999 0.048 RESID 62 (S): CB 63.704 63.704 63.288 0.416 RESID 62 (S): H 8.186 8.186 8.040 0.146 RESID 63 (T): N 113.573 113.573 114.847 -1.274 RESID 63 (T): HA 4.319 4.319 3.986 0.333 RESID 63 (T): C 174.834 174.834 173.932 0.902 RESID 63 (T): CA 62.377 62.377 63.473 -1.096 RESID 63 (T): CB 69.422 69.422 67.753 1.669 RESID 63 (T): H 7.963 7.963 8.399 -0.436 RESID 64 (S): N 116.598 116.598 114.862 1.736 RESID 64 (S): HA 4.428 4.428 4.654 -0.226 RESID 64 (S): C 174.618 174.618 174.189 0.429 RESID 64 (S): CA 59.045 59.045 56.830 2.215 RESID 64 (S): CB 63.700 63.700 65.102 -1.402 RESID 64 (S): H 8.052 8.052 8.103 -0.051 RESID 65 (S): N 116.673 116.673 115.310 1.363 RESID 65 (S): HA 4.432 4.432 4.496 -0.064 RESID 65 (S): C 174.335 174.335 175.697 -1.362 RESID 65 (S): CA 58.927 58.927 58.840 0.087 RESID 65 (S): CB 63.621 63.621 63.786 -0.165 RESID 65 (S): H 8.114 8.114 8.342 -0.228 RESID 66 (V): N 119.054 119.054 116.353 2.701 RESID 66 (V): HA 4.170 4.170 3.926 0.244 RESID 66 (V): C 175.278 175.278 175.859 -0.581 RESID 66 (V): CA 62.062 62.062 62.687 -0.625 RESID 66 (V): CB 32.629 32.629 31.753 0.876 RESID 66 (V): H 7.740 7.740 7.649 0.091 RESID 67 (S): N 118.882 118.882 118.316 0.566 RESID 67 (S): HA 4.704 4.704 4.765 -0.061 RESID 67 (S): CA 56.715 56.715 55.939 0.776 RESID 67 (S): CB 63.624 63.624 64.861 -1.237 RESID 67 (S): H 8.060 8.060 7.740 0.320 RESID 68 (P): HA 4.400 4.400 4.480 -0.080 RESID 68 (P): C 176.925 176.925 175.757 1.168 RESID 68 (P): CA 63.748 63.748 62.973 0.775 RESID 68 (P): CB 32.005 32.005 31.578 0.428 RESID 69 (S): N 114.930 114.930 118.746 -3.816 RESID 69 (S): HA 4.422 4.422 4.665 -0.243 RESID 69 (S): C 175.617 175.617 175.298 0.319 RESID 69 (S): CA 58.697 58.697 56.696 2.001 RESID 69 (S): CB 63.804 63.804 66.346 -2.542 RESID 69 (S): H 8.205 8.205 8.049 0.156 RESID 70 (I): N 120.840 120.840 125.973 -5.133 RESID 70 (I): HA 3.992 3.992 4.146 -0.154 RESID 70 (I): C 177.524 177.524 176.876 0.648 RESID 70 (I): CA 64.335 64.335 61.508 2.827 RESID 70 (I): CB 37.460 37.460 38.046 -0.586 RESID 70 (I): H 8.283 8.283 8.924 -0.641 RESID 71 (G): N 107.823 107.823 107.802 0.021 RESID 71 (G): C 175.296 175.296 175.939 -0.643 RESID 71 (G): CA 47.455 47.455 46.980 0.475 RESID 71 (G): H 8.557 8.557 8.645 -0.088 RESID 72 (E): N 120.835 120.835 120.381 0.454 RESID 72 (E): HA 3.847 3.847 4.198 -0.351 RESID 72 (E): C 178.198 178.198 178.076 0.122 RESID 72 (E): CA 60.117 60.117 58.128 1.989 RESID 72 (E): CB 29.393 29.393 29.797 -0.404 RESID 72 (E): H 7.922 7.922 7.725 0.197 RESID 73 (Y): N 117.375 117.375 122.488 -5.113 RESID 73 (Y): HA 4.162 4.162 4.295 -0.133 RESID 73 (Y): C 179.912 179.912 177.175 2.737 RESID 73 (Y): CA 62.155 62.155 61.470 0.685 RESID 73 (Y): CB 38.766 38.766 38.743 0.023 RESID 73 (Y): H 8.062 8.062 7.889 0.173 RESID 74 (L): N 121.493 121.493 118.783 2.710 RESID 74 (L): HA 4.049 4.049 3.779 0.270 RESID 74 (L): C 178.063 178.063 178.796 -0.733 RESID 74 (L): CA 58.495 58.495 57.653 0.842 RESID 74 (L): CB 41.847 41.847 41.732 0.115 RESID 74 (L): H 8.552 8.552 8.854 -0.302 RESID 75 (L): N 120.375 120.375 120.046 0.329 RESID 75 (L): HA 4.040 4.040 4.075 -0.035 RESID 75 (L): C 178.515 178.515 178.627 -0.112 RESID 75 (L): CA 58.638 58.638 58.237 0.401 RESID 75 (L): CB 42.039 42.039 41.722 0.317 RESID 75 (L): H 8.276 8.276 7.445 0.831 RESID 76 (F): N 116.626 116.626 118.946 -2.320 RESID 76 (F): HA 4.079 4.079 4.123 -0.044 RESID 76 (F): C 177.399 177.399 178.185 -0.786 RESID 76 (F): CA 61.734 61.734 61.633 0.101 RESID 76 (F): CB 38.741 38.741 38.500 0.241 RESID 76 (F): H 8.454 8.454 8.120 0.334 RESID 77 (T): N 116.080 116.080 115.733 0.347 RESID 77 (T): HA 3.687 3.687 3.839 -0.152 RESID 77 (T): C 176.018 176.018 176.639 -0.621 RESID 77 (T): CA 68.640 68.640 67.126 1.514 RESID 77 (T): H 8.224 8.224 8.589 -0.365 RESID 78 (M): N 119.394 119.394 120.464 -1.070 RESID 78 (M): HA 4.129 4.129 4.160 -0.031 RESID 78 (M): C 179.608 179.608 178.784 0.824 RESID 78 (M): CA 58.831 58.831 59.395 -0.564 RESID 78 (M): CB 31.590 31.590 32.568 -0.978 RESID 78 (M): H 8.372 8.372 7.483 0.889 RESID 79 (I): N 121.819 121.819 119.642 2.177 RESID 79 (I): HA 3.550 3.550 3.713 -0.163 RESID 79 (I): C 176.426 176.426 177.977 -1.551 RESID 79 (I): CA 65.876 65.876 64.458 1.418 RESID 79 (I): CB 37.673 37.673 36.690 0.983 RESID 79 (I): H 8.391 8.391 8.563 -0.172 RESID 80 (F): N 119.916 119.916 121.054 -1.138 RESID 80 (F): HA 4.053 4.053 4.040 0.013 RESID 80 (F): C 178.568 178.568 177.476 1.092 RESID 80 (F): CA 62.307 62.307 62.537 -0.230 RESID 80 (F): CB 38.774 38.774 39.375 -0.601 RESID 80 (F): H 8.479 8.479 7.980 0.499 RESID 81 (V): N 120.191 120.191 115.618 4.573 RESID 81 (V): HA 3.453 3.453 3.569 -0.116 RESID 81 (V): C 178.225 178.225 177.585 0.640 RESID 81 (V): CA 67.408 67.408 66.510 0.898 RESID 81 (V): CB 31.556 31.556 31.288 0.268 RESID 81 (V): H 8.928 8.928 8.222 0.706 RESID 82 (T): N 115.930 115.930 117.118 -1.188 RESID 82 (T): HA 3.636 3.636 3.937 -0.301 RESID 82 (T): C 176.420 176.420 176.624 -0.204 RESID 82 (T): CA 68.570 68.570 67.623 0.947 RESID 82 (T): CB 68.202 68.202 68.661 -0.459 RESID 82 (T): H 7.969 7.969 7.651 0.318 RESID 83 (L): N 119.780 119.780 120.702 -0.922 RESID 83 (L): HA 3.847 3.847 3.873 -0.026 RESID 83 (L): C 178.214 178.214 178.507 -0.293 RESID 83 (L): CA 58.237 58.237 57.698 0.539 RESID 83 (L): CB 41.791 41.791 41.292 0.499 RESID 83 (L): H 8.483 8.483 7.411 1.072 RESID 84 (S): N 114.559 114.559 115.891 -1.332 RESID 84 (S): HA 4.099 4.099 4.029 0.070 RESID 84 (S): C 176.799 176.799 176.625 0.174 RESID 84 (S): CA 63.609 63.609 62.908 0.701 RESID 84 (S): CB 63.110 63.110 63.110 -0.000 RESID 84 (S): H 8.023 8.023 7.822 0.201 RESID 85 (I): N 123.962 123.962 121.253 2.709 RESID 85 (I): HA 3.604 3.604 3.900 -0.296 RESID 85 (I): C 177.487 177.487 177.983 -0.496 RESID 85 (I): CA 65.759 65.759 65.183 0.576 RESID 85 (I): CB 37.887 37.887 37.925 -0.038 RESID 85 (I): H 8.054 8.054 8.162 -0.108 RESID 86 (V): N 118.744 118.744 120.465 -1.721 RESID 86 (V): HA 3.519 3.519 3.574 -0.055 RESID 86 (V): C 177.557 177.557 177.731 -0.174 RESID 86 (V): CA 67.535 67.535 66.655 0.880 RESID 86 (V): CB 31.466 31.466 31.755 -0.289 RESID 86 (V): H 8.158 8.158 7.345 0.813 RESID 87 (I): N 117.206 117.206 120.082 -2.876 RESID 87 (I): HA 3.604 3.604 4.010 -0.406 RESID 87 (I): C 177.283 177.283 178.350 -1.067 RESID 87 (I): CA 65.676 65.676 64.457 1.219 RESID 87 (I): CB 37.589 37.589 36.645 0.944 RESID 87 (I): H 8.459 8.459 8.674 -0.215 RESID 88 (T): N 116.158 116.158 116.803 -0.645 RESID 88 (T): HA 3.672 3.672 4.082 -0.410 RESID 88 (T): C 175.485 175.485 177.163 -1.678 RESID 88 (T): CA 68.549 68.549 67.369 1.180 RESID 88 (T): CB 68.127 68.127 68.733 -0.606 RESID 88 (T): H 7.776 7.776 8.654 -0.878 RESID 89 (V): N 117.985 117.985 120.507 -2.522 RESID 89 (V): HA 3.543 3.543 3.742 -0.199 RESID 89 (V): C 177.393 177.393 177.700 -0.307 RESID 89 (V): CA 66.590 66.590 66.162 0.428 RESID 89 (V): CB 31.778 31.778 31.393 0.385 RESID 89 (V): H 8.206 8.206 7.543 0.663 RESID 90 (F): N 116.709 116.709 119.177 -2.468 RESID 90 (F): HA 4.378 4.378 4.264 0.114 RESID 90 (F): C 177.305 177.305 177.919 -0.614 RESID 90 (F): CA 61.119 61.119 61.041 0.078 RESID 90 (F): CB 39.385 39.385 38.076 1.309 RESID 90 (F): H 7.956 7.956 7.165 0.791 RESID 91 (V): N 116.565 116.565 119.671 -3.106 RESID 91 (V): HA 3.835 3.835 3.769 0.066 RESID 91 (V): C 176.927 176.927 177.320 -0.393 RESID 91 (V): CA 65.347 65.347 66.007 -0.660 RESID 91 (V): CB 31.867 31.867 31.654 0.213 RESID 91 (V): H 8.239 8.239 8.619 -0.380 RESID 92 (L): N 117.443 117.443 118.509 -1.066 RESID 92 (L): HA 4.194 4.194 4.193 0.001 RESID 92 (L): C 177.180 177.180 177.877 -0.697 RESID 92 (L): CA 56.184 56.184 56.516 -0.332 RESID 92 (L): CB 41.944 41.944 41.450 0.494 RESID 92 (L): H 7.967 7.967 7.587 0.380 RESID 93 (N): N 116.705 116.705 117.135 -0.430 RESID 93 (N): HA 4.647 4.647 4.459 0.188 RESID 93 (N): C 175.129 175.129 176.533 -1.404 RESID 93 (N): CA 53.854 53.854 55.462 -1.608 RESID 93 (N): CB 39.395 39.395 39.348 0.047 RESID 93 (N): H 7.683 7.683 7.899 -0.216 RESID 94 (V): N 118.224 118.224 120.826 -2.602 RESID 94 (V): HA 3.961 3.961 3.781 0.180 RESID 94 (V): C 175.600 175.600 175.201 0.399 RESID 94 (V): CA 62.825 62.825 63.205 -0.380 RESID 94 (V): CB 32.214 32.214 32.786 -0.572 RESID 94 (V): H 7.627 7.627 7.975 -0.348 RESID 95 (H): N 120.999 120.999 123.586 -2.587 RESID 95 (H): HA 4.593 4.593 4.677 -0.084 RESID 95 (H): C 174.146 174.146 174.486 -0.340 RESID 95 (H): CA 55.666 55.666 56.643 -0.977 RESID 95 (H): CB 29.736 29.736 30.983 -1.247 RESID 95 (H): H 8.263 8.263 8.172 0.091 RESID 96 (H): N 122.740 122.740 116.549 6.191 RESID 96 (H): HA 4.633 4.633 4.752 -0.119 RESID 96 (H): CA 55.895 55.895 55.818 0.077 RESID 96 (H): CB 29.750 29.750 30.683 -0.933 RESID 96 (H): H 8.298 8.298 8.268 0.030 RESID 97 (R): N 118.503 118.503 120.588 -2.085 RESID 97 (R): HA 4.312 4.312 4.737 -0.425 RESID 97 (R): C 175.776 175.776 175.933 -0.157 RESID 97 (R): CA 56.225 56.225 55.733 0.492 RESID 97 (R): CB 30.912 30.912 31.557 -0.645 RESID 97 (R): H 8.250 8.250 8.514 -0.264 RESID 98 (S): N 118.482 118.482 118.782 -0.300 RESID 98 (S): HA 4.722 4.722 4.830 -0.108 RESID 98 (S): CA 56.547 56.547 56.333 0.214 RESID 98 (S): CB 63.624 63.624 65.025 -1.401 RESID 98 (S): H 8.254 8.254 8.452 -0.198 RESID 99 (P): HA 4.403 4.403 4.520 -0.117 RESID 99 (P): C 176.899 176.899 176.870 0.029 RESID 99 (P): CA 63.701 63.701 64.519 -0.818 RESID 99 (P): CB 31.949 31.949 32.466 -0.517 RESID 100 (E): N 120.187 120.187 113.797 6.390 RESID 100 (E): HA 4.288 4.288 4.424 -0.136 RESID 100 (E): C 176.593 176.593 175.531 1.062 RESID 100 (E): CA 56.722 56.722 56.760 -0.038 RESID 100 (E): CB 29.999 29.999 30.051 -0.052 RESID 100 (E): H 8.401 8.401 8.116 0.285 RESID 101 (T): N 113.968 113.968 115.070 -1.102 RESID 101 (T): HA 4.286 4.286 4.300 -0.014 RESID 101 (T): C 174.525 174.525 174.819 -0.294 RESID 101 (T): CA 61.956 61.956 63.648 -1.692 RESID 101 (T): CB 69.697 69.697 69.365 0.332 RESID 101 (T): H 7.945 7.945 8.020 -0.075 RESID 102 (H): N 120.322 120.322 122.168 -1.846 RESID 102 (H): HA 4.741 4.741 4.645 0.096 RESID 102 (H): C 174.783 174.783 175.113 -0.330 RESID 102 (H): CA 55.701 55.701 56.404 -0.703 RESID 102 (H): CB 29.093 29.093 31.726 -2.633 RESID 102 (H): H 8.455 8.455 8.345 0.110 RESID 103 (T): N 114.282 114.282 114.122 0.160 RESID 103 (T): HA 4.352 4.352 4.035 0.317 RESID 103 (T): C 175.104 175.104 174.006 1.098 RESID 103 (T): CA 62.057 62.057 62.818 -0.761 RESID 103 (T): CB 69.966 69.966 68.027 1.939 RESID 103 (T): H 8.069 8.069 8.445 -0.376 RESID 104 (G): N 111.159 111.159 106.252 4.907 RESID 104 (G): C 174.776 174.776 173.939 0.837 RESID 104 (G): CA 45.588 45.588 44.548 1.040 RESID 104 (G): H 8.393 8.393 7.596 0.797 RESID 105 (G): N 108.657 108.657 108.324 0.333 RESID 105 (G): C 174.957 174.957 174.834 0.123 RESID 105 (G): CA 45.612 45.612 45.542 0.070 RESID 105 (G): H 8.275 8.275 8.205 0.070 RESID 106 (G): N 108.870 108.870 107.528 1.342 RESID 106 (G): C 174.877 174.877 173.476 1.401 RESID 106 (G): CA 45.665 45.665 45.158 0.507 RESID 106 (G): H 8.357 8.357 8.579 -0.222 RESID 107 (G): N 108.476 108.476 109.903 -1.427 RESID 107 (G): C 174.877 174.877 174.625 0.252 RESID 107 (G): CA 45.696 45.696 45.257 0.439 RESID 107 (G): H 8.330 8.330 8.188 0.142 RESID 108 (G): N 108.486 108.486 109.050 -0.564 RESID 108 (G): C 175.345 175.345 175.359 -0.014 RESID 108 (G): CA 45.763 45.763 45.575 0.188 RESID 108 (G): H 8.328 8.328 8.283 0.045 RESID 109 (I): N 120.433 120.433 118.907 1.526 RESID 109 (I): HA 3.968 3.968 3.900 0.068 RESID 109 (I): C 176.127 176.127 177.109 -0.982 RESID 109 (I): CA 62.735 62.735 63.029 -0.293 RESID 109 (I): CB 38.125 38.125 38.072 0.053 RESID 109 (I): H 8.192 8.192 8.097 0.095 RESID 110 (D): N 121.148 121.148 120.822 0.326 RESID 110 (D): HA 4.306 4.306 4.677 -0.371 RESID 110 (D): C 177.651 177.651 178.322 -0.671 RESID 110 (D): CA 56.776 56.776 58.043 -1.267 RESID 110 (D): CB 41.097 41.097 40.416 0.681 RESID 110 (D): H 8.427 8.427 8.587 -0.160 RESID 111 (R): N 119.228 119.228 119.778 -0.550 RESID 111 (R): HA 3.996 3.996 4.243 -0.247 RESID 111 (R): C 177.786 177.786 179.001 -1.215 RESID 111 (R): CA 58.942 58.942 58.946 -0.004 RESID 111 (R): CB 30.196 30.196 29.891 0.305 RESID 111 (R): H 7.850 7.850 8.551 -0.701 RESID 112 (I): N 118.000 118.000 119.475 -1.475 RESID 112 (I): HA 3.813 3.813 4.109 -0.296 RESID 112 (I): C 177.496 177.496 177.885 -0.389 RESID 112 (I): CA 64.812 64.812 62.187 2.625 RESID 112 (I): CB 37.727 37.727 36.928 0.799 RESID 112 (I): H 7.764 7.764 7.751 0.013 RESID 113 (F): N 118.367 118.367 122.049 -3.682 RESID 113 (F): HA 4.255 4.255 4.270 -0.015 RESID 113 (F): C 177.218 177.218 177.391 -0.173 RESID 113 (F): CA 61.433 61.433 62.299 -0.866 RESID 113 (F): CB 38.807 38.807 39.175 -0.368 RESID 113 (F): H 7.963 7.963 7.869 0.094 RESID 114 (L): N 118.921 118.921 117.218 1.703 RESID 114 (L): HA 3.997 3.997 3.916 0.081 RESID 114 (L): C 178.297 178.297 178.429 -0.132 RESID 114 (L): CA 58.611 58.611 58.165 0.446 RESID 114 (L): CB 41.952 41.952 41.281 0.671 RESID 114 (L): H 7.939 7.939 8.089 -0.150 RESID 115 (W): N 117.464 117.464 119.448 -1.984 RESID 115 (W): HA 4.374 4.374 4.364 0.010 RESID 115 (W): C 178.572 178.572 178.239 0.333 RESID 115 (W): CA 60.922 60.922 59.769 1.153 RESID 115 (W): CB 28.507 28.507 29.759 -1.252 RESID 115 (W): H 7.969 7.969 7.605 0.364 RESID 116 (M): N 117.069 117.069 118.908 -1.839 RESID 116 (M): HA 4.065 4.065 4.210 -0.145 RESID 116 (M): C 177.425 177.425 178.170 -0.745 RESID 116 (M): CA 59.289 59.289 59.086 0.203 RESID 116 (M): CB 31.692 31.692 32.518 -0.826 RESID 116 (M): H 8.465 8.465 7.710 0.755 RESID 117 (F): N 118.755 118.755 117.674 1.081 RESID 117 (F): HA 4.099 4.099 4.056 0.043 RESID 117 (F): C 177.965 177.965 178.266 -0.301 RESID 117 (F): CA 61.708 61.708 62.189 -0.481 RESID 117 (F): CB 39.185 39.185 38.218 0.967 RESID 117 (F): H 8.418 8.418 7.831 0.587 RESID 118 (I): N 119.133 119.133 115.244 3.889 RESID 118 (I): HA 3.344 3.344 3.857 -0.513 RESID 118 (I): C 177.244 177.244 177.348 -0.104 RESID 118 (I): CA 65.825 65.825 63.921 1.904 RESID 118 (I): CB 37.548 37.548 37.805 -0.257 RESID 118 (I): H 8.266 8.266 7.644 0.622 RESID 119 (I): N 118.846 118.846 121.473 -2.627 RESID 119 (I): HA 3.572 3.572 3.871 -0.299 RESID 119 (I): C 177.523 177.523 177.582 -0.059 RESID 119 (I): CA 65.889 65.889 65.151 0.738 RESID 119 (I): CB 37.564 37.564 38.245 -0.681 RESID 119 (I): H 8.308 8.308 7.280 1.028 RESID 120 (V): N 119.228 119.228 117.163 2.065 RESID 120 (V): HA 3.508 3.508 3.717 -0.209 RESID 120 (V): C 177.651 177.651 177.307 0.344 RESID 120 (V): CA 67.601 67.601 65.653 1.948 RESID 120 (V): CB 31.406 31.406 31.170 0.236 RESID 120 (V): H 8.399 8.399 7.857 0.542 RESID 121 (C): N 117.151 117.151 119.389 -2.238 RESID 121 (C): HA 3.903 3.903 4.038 -0.135 RESID 121 (C): C 177.719 177.719 177.016 0.703 RESID 121 (C): CA 64.298 64.298 64.067 0.231 RESID 121 (C): CB 26.677 26.677 27.385 -0.708 RESID 121 (C): H 8.008 8.008 7.441 0.567 RESID 122 (L): N 121.402 121.402 120.531 0.871 RESID 122 (L): HA 3.983 3.983 4.078 -0.095 RESID 122 (L): C 178.282 178.282 178.639 -0.357 RESID 122 (L): CA 58.545 58.545 57.706 0.839 RESID 122 (L): CB 41.966 41.966 41.067 0.899 RESID 122 (L): H 8.417 8.417 7.666 0.751 RESID 123 (L): N 118.543 118.543 119.770 -1.227 RESID 123 (L): HA 3.920 3.920 3.990 -0.070 RESID 123 (L): C 179.028 179.028 178.749 0.279 RESID 123 (L): CA 58.117 58.117 58.542 -0.425 RESID 123 (L): CB 42.056 42.056 40.828 1.228 RESID 123 (L): H 8.590 8.590 7.656 0.934 RESID 124 (G): N 104.896 104.896 105.556 -0.660 RESID 124 (G): C 173.932 173.932 176.101 -2.169 RESID 124 (G): CA 47.227 47.227 47.609 -0.382 RESID 124 (G): H 8.601 8.601 8.325 0.276 RESID 125 (T): N 115.403 115.403 119.466 -4.063 RESID 125 (T): HA 3.686 3.686 3.855 -0.169 RESID 125 (T): C 176.407 176.407 176.551 -0.144 RESID 125 (T): CA 67.565 67.565 67.148 0.417 RESID 125 (T): CB 68.143 68.143 68.446 -0.303 RESID 125 (T): H 7.734 7.734 7.667 0.067 RESID 126 (V): N 119.056 119.056 121.017 -1.961 RESID 126 (V): HA 3.539 3.539 3.456 0.083 RESID 126 (V): C 177.628 177.628 177.988 -0.360 RESID 126 (V): CA 66.601 66.601 66.842 -0.241 RESID 126 (V): CB 31.494 31.494 31.529 -0.035 RESID 126 (V): H 8.015 8.015 8.374 -0.359 RESID 127 (G): N 104.644 104.644 107.149 -2.505 RESID 127 (G): C 173.933 173.933 175.675 -1.742 RESID 127 (G): CA 47.281 47.281 47.193 0.088 RESID 127 (G): H 8.248 8.248 8.320 -0.072 RESID 128 (L): N 117.354 117.354 121.712 -4.358 RESID 128 (L): HA 4.012 4.012 4.154 -0.142 RESID 128 (L): C 177.443 177.443 177.866 -0.423 RESID 128 (L): CA 56.626 56.626 57.234 -0.608 RESID 128 (L): CB 42.260 42.260 41.716 0.544 RESID 128 (L): H 7.568 7.568 7.714 -0.146 RESID 129 (F): N 113.971 113.971 116.233 -2.262 RESID 129 (F): HA 4.458 4.458 4.332 0.126 RESID 129 (F): C 176.216 176.216 176.758 -0.542 RESID 129 (F): CA 58.385 58.385 60.060 -1.675 RESID 129 (F): CB 39.719 39.719 39.757 -0.038 RESID 129 (F): H 7.639 7.639 7.785 -0.146 RESID 130 (L): N 117.752 117.752 119.847 -2.095 RESID 130 (L): HA 4.433 4.433 4.910 -0.477 RESID 130 (L): CA 54.156 54.156 51.434 2.722 RESID 130 (L): H 8.099 8.099 7.784 0.315 RESID 131 (P): HA 4.450 4.450 5.030 -0.580 RESID 131 (P): CA 63.899 63.899 61.447 2.452 RESID 132 (P): HA 4.262 4.262 4.401 -0.139 RESID 132 (P): C 177.616 177.616 178.761 -1.145 RESID 132 (P): CA 64.980 64.980 65.270 -0.290 RESID 132 (P): CB 31.625 31.625 32.027 -0.402 RESID 133 (W): N 115.508 115.508 121.448 -5.940 RESID 133 (W): HA 4.592 4.592 4.487 0.105 RESID 133 (W): C 176.842 176.842 176.196 0.646 RESID 133 (W): CA 57.283 57.283 59.496 -2.213 RESID 133 (W): CB 28.596 28.596 29.632 -1.036 RESID 133 (W): H 7.311 7.311 8.576 -1.265 RESID 134 (L): N 119.570 119.570 115.404 4.166 RESID 134 (L): HA 4.177 4.177 4.584 -0.407 RESID 134 (L): C 175.768 175.768 176.340 -0.572 RESID 134 (L): CA 55.621 55.621 53.817 1.804 RESID 134 (L): CB 42.648 42.648 41.821 0.827 RESID 134 (L): H 7.453 7.453 7.244 0.209 RESID 135 (A): N 119.004 119.004 122.631 -3.627 RESID 135 (A): HA 4.223 4.223 4.422 -0.199 RESID 135 (A): C 177.170 177.170 178.715 -1.545 RESID 135 (A): CA 52.456 52.456 54.220 -1.764 RESID 135 (A): CB 19.736 19.736 19.449 0.287 RESID 135 (A): H 7.541 7.541 7.711 -0.170 RESID 136 (G): N 105.879 105.879 106.656 -0.777 RESID 136 (G): C 173.042 173.042 175.028 -1.986 RESID 136 (G): CA 45.693 45.693 45.336 0.357 RESID 136 (G): H 7.846 7.846 8.342 -0.496 N HA C CA CB H RESID 6 (L): -1.104 -0.258 ----- 2.157 -0.513 0.233 RESID 7 (P): ----- -0.156 0.447 2.646 -0.918 ----- RESID 8 (L): 0.812 0.033 -0.406 0.486 0.491 -0.385 RESID 9 (F): -0.709 0.034 0.484 -0.013 0.537 0.129 RESID 10 (Y): -1.262 0.364 0.342 1.131 0.516 -0.286 RESID 11 (T): -0.991 -0.001 -0.603 0.715 -0.435 0.277 RESID 12 (I): -0.206 -0.238 -1.256 1.863 1.374 0.326 RESID 13 (N): -4.538 -0.082 -1.842 0.176 0.434 0.280 RESID 14 (L): -3.898 0.184 -0.675 0.219 -0.462 0.084 RESID 15 (I): -1.830 -0.106 ----- 2.930 -0.795 0.727 RESID 17 (P): ----- -0.225 -1.252 1.337 0.021 ----- RESID 18 (C): -2.580 -0.028 1.402 1.228 -0.387 0.014 RESID 19 (L): 4.513 -0.155 -0.339 1.324 0.289 1.265 RESID 20 (L): -1.715 0.079 -0.573 0.391 -0.166 0.892 RESID 21 (I): 3.612 -0.177 -0.083 0.716 0.731 0.036 RESID 22 (S): -2.282 -0.136 0.358 1.708 -0.162 0.732 RESID 23 (C): -0.594 -0.184 1.407 0.860 0.030 -0.598 RESID 24 (L): -3.632 0.080 -0.853 -0.401 0.626 0.458 RESID 25 (T): 0.188 -0.321 -0.980 1.048 ----- 0.430 RESID 26 (V): -2.419 0.027 -0.078 1.235 0.869 0.421 RESID 27 (L): -3.091 0.015 -0.811 0.185 1.097 -0.244 RESID 28 (V): -3.257 -0.162 -1.159 -0.531 0.426 0.311 RESID 29 (F): -0.733 0.084 -0.218 -0.030 1.013 -0.118 RESID 30 (Y): -2.793 -0.132 -0.992 -0.145 -0.276 0.291 RESID 31 (L): 0.271 -0.289 ----- 3.492 -0.578 -0.256 RESID 34 (E): ----- ----- 0.445 1.654 ----- ----- RESID 35 (C): -0.846 -0.146 -0.783 1.335 -0.764 -0.361 RESID 36 (G): 0.050 ----- -0.141 0.912 ----- 0.070 RESID 37 (E): 0.710 0.009 -0.820 -1.085 0.028 -0.095 RESID 38 (K): 5.329 0.122 -0.935 -0.650 0.078 -0.040 RESID 39 (I): -3.627 -0.105 -0.808 0.022 ----- -0.072 RESID 40 (T): 1.579 -0.124 -0.642 1.002 ----- 0.722 RESID 41 (L): 0.436 -0.081 0.746 0.445 0.315 0.397 RESID 42 (C): 0.498 -0.050 -0.135 0.162 -0.399 -0.164 RESID 43 (I): -2.363 -0.015 -0.732 -0.104 0.207 0.873 RESID 44 (S): -0.818 -0.223 0.202 0.943 ----- 0.478 RESID 45 (V): 2.673 -0.281 -1.003 1.555 0.304 -0.313 RESID 46 (L): -1.217 -0.240 1.920 0.765 0.121 0.392 RESID 47 (L): -0.424 0.179 -0.550 -0.469 0.360 1.014 RESID 48 (S): 1.199 -0.175 -1.433 1.143 -0.202 0.362 RESID 49 (L): -1.881 -0.159 -0.809 0.143 -0.180 0.801 RESID 50 (T): 0.638 -0.411 -0.997 1.947 ----- -0.419 RESID 51 (V): -2.486 -0.270 -0.203 0.997 -0.436 0.085 RESID 52 (F): -1.631 -0.189 0.218 1.596 -0.015 -0.089 RESID 53 (L): -4.142 0.325 1.458 0.148 0.494 0.633 RESID 54 (L): 0.849 0.110 -0.141 0.021 0.120 0.857 RESID 55 (L): 0.672 0.181 0.234 0.521 0.137 0.752 RESID 56 (I): -0.265 -0.185 -0.762 0.880 0.676 0.637 RESID 57 (T): -0.277 -0.137 -0.600 0.277 0.258 -0.107 RESID 58 (E): -3.686 -0.003 -1.146 -0.633 -0.271 -0.364 RESID 59 (I): 0.487 -0.002 -1.031 0.182 -0.080 0.258 RESID 60 (I): 0.875 0.480 ----- -1.893 2.208 0.052 RESID 61 (P): ----- 0.053 0.362 -0.451 -0.602 ----- RESID 62 (S): 3.766 0.057 1.653 0.048 0.416 0.146 RESID 63 (T): -1.274 0.333 0.902 -1.096 1.669 -0.436 RESID 64 (S): 1.736 -0.226 0.429 2.215 -1.402 -0.051 RESID 65 (S): 1.363 -0.064 -1.362 0.087 -0.165 -0.228 RESID 66 (V): 2.701 0.244 -0.581 -0.625 0.876 0.091 RESID 67 (S): 0.566 -0.061 ----- 0.776 -1.237 0.320 RESID 68 (P): ----- -0.080 1.168 0.775 0.428 ----- RESID 69 (S): -3.816 -0.243 0.319 2.001 -2.542 0.156 RESID 70 (I): -5.133 -0.154 0.648 2.827 -0.586 -0.641 RESID 71 (G): 0.021 ----- -0.643 0.475 ----- -0.088 RESID 72 (E): 0.454 -0.351 0.122 1.989 -0.404 0.197 RESID 73 (Y): -5.113 -0.133 2.737 0.685 0.023 0.173 RESID 74 (L): 2.710 0.270 -0.733 0.842 0.115 -0.302 RESID 75 (L): 0.329 -0.035 -0.112 0.401 0.317 0.831 RESID 76 (F): -2.320 -0.044 -0.786 0.101 0.241 0.334 RESID 77 (T): 0.347 -0.152 -0.621 1.514 ----- -0.365 RESID 78 (M): -1.070 -0.031 0.824 -0.564 -0.978 0.889 RESID 79 (I): 2.177 -0.163 -1.551 1.418 0.983 -0.172 RESID 80 (F): -1.138 0.013 1.092 -0.230 -0.601 0.499 RESID 81 (V): 4.573 -0.116 0.640 0.898 0.268 0.706 RESID 82 (T): -1.188 -0.301 -0.204 0.947 -0.459 0.318 RESID 83 (L): -0.922 -0.026 -0.293 0.539 0.499 1.072 RESID 84 (S): -1.332 0.070 0.174 0.701 -0.000 0.201 RESID 85 (I): 2.709 -0.296 -0.496 0.576 -0.038 -0.108 RESID 86 (V): -1.721 -0.055 -0.174 0.880 -0.289 0.813 RESID 87 (I): -2.876 -0.406 -1.067 1.219 0.944 -0.215 RESID 88 (T): -0.645 -0.410 -1.678 1.180 -0.606 -0.878 RESID 89 (V): -2.522 -0.199 -0.307 0.428 0.385 0.663 RESID 90 (F): -2.468 0.114 -0.614 0.078 1.309 0.791 RESID 91 (V): -3.106 0.066 -0.393 -0.660 0.213 -0.380 RESID 92 (L): -1.066 0.001 -0.697 -0.332 0.494 0.380 RESID 93 (N): -0.430 0.188 -1.404 -1.608 0.047 -0.216 RESID 94 (V): -2.602 0.180 0.399 -0.380 -0.572 -0.348 RESID 95 (H): -2.587 -0.084 -0.340 -0.977 -1.247 0.091 RESID 96 (H): 6.191 -0.119 ----- 0.077 -0.933 0.030 RESID 97 (R): -2.085 -0.425 -0.157 0.492 -0.645 -0.264 RESID 98 (S): -0.300 -0.108 ----- 0.214 -1.401 -0.198 RESID 99 (P): ----- -0.117 0.029 -0.818 -0.517 ----- RESID 100 (E): 6.390 -0.136 1.062 -0.038 -0.052 0.285 RESID 101 (T): -1.102 -0.014 -0.294 -1.692 0.332 -0.075 RESID 102 (H): -1.846 0.096 -0.330 -0.703 -2.633 0.110 RESID 103 (T): 0.160 0.317 1.098 -0.761 1.939 -0.376 RESID 104 (G): 4.907 ----- 0.837 1.040 ----- 0.797 RESID 105 (G): 0.333 ----- 0.123 0.070 ----- 0.070 RESID 106 (G): 1.342 ----- 1.401 0.507 ----- -0.222 RESID 107 (G): -1.427 ----- 0.252 0.439 ----- 0.142 RESID 108 (G): -0.564 ----- -0.014 0.188 ----- 0.045 RESID 109 (I): 1.526 0.068 -0.982 -0.293 0.053 0.095 RESID 110 (D): 0.326 -0.371 -0.671 -1.267 0.681 -0.160 RESID 111 (R): -0.550 -0.247 -1.215 -0.004 0.305 -0.701 RESID 112 (I): -1.475 -0.296 -0.389 2.625 0.799 0.013 RESID 113 (F): -3.682 -0.015 -0.173 -0.866 -0.368 0.094 RESID 114 (L): 1.703 0.081 -0.132 0.446 0.671 -0.150 RESID 115 (W): -1.984 0.010 0.333 1.153 -1.252 0.364 RESID 116 (M): -1.839 -0.145 -0.745 0.203 -0.826 0.755 RESID 117 (F): 1.081 0.043 -0.301 -0.481 0.967 0.587 RESID 118 (I): 3.889 -0.513 -0.104 1.904 -0.257 0.622 RESID 119 (I): -2.627 -0.299 -0.059 0.738 -0.681 1.028 RESID 120 (V): 2.065 -0.209 0.344 1.948 0.236 0.542 RESID 121 (C): -2.238 -0.135 0.703 0.231 -0.708 0.567 RESID 122 (L): 0.871 -0.095 -0.357 0.839 0.899 0.751 RESID 123 (L): -1.227 -0.070 0.279 -0.425 1.228 0.934 RESID 124 (G): -0.660 ----- -2.169 -0.382 ----- 0.276 RESID 125 (T): -4.063 -0.169 -0.144 0.417 -0.303 0.067 RESID 126 (V): -1.961 0.083 -0.360 -0.241 -0.035 -0.359 RESID 127 (G): -2.505 ----- -1.742 0.088 ----- -0.072 RESID 128 (L): -4.358 -0.142 -0.423 -0.608 0.544 -0.146 RESID 129 (F): -2.262 0.126 -0.542 -1.675 -0.038 -0.146 RESID 130 (L): -2.095 -0.477 ----- 2.722 ----- 0.315 RESID 131 (P): ----- -0.580 ----- 2.452 ----- ----- RESID 132 (P): ----- -0.139 -1.145 -0.290 -0.402 ----- RESID 133 (W): -5.940 0.105 0.646 -2.213 -1.036 -1.265 RESID 134 (L): 4.166 -0.407 -0.572 1.804 0.827 0.209 RESID 135 (A): -3.627 -0.199 -1.545 -1.764 0.287 -0.170 RESID 136 (G): -0.777 ----- -1.986 0.357 ----- -0.496 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 121 Average Difference: 0.600 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 130 Average Difference: 0.067 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 120 Average Difference: 0.223 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 129 Average Difference: -0.468 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 110 Average Difference: -0.019 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 121 Average Difference: -0.158 +/- 0.456 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.236 1.391 RESID 5 (E): HA 4.208 4.208 4.277 -0.069 RESID 5 (E): C 176.581 176.581 174.644 1.937 RESID 5 (E): CA 57.045 57.045 56.347 0.698 RESID 5 (E): CB 30.038 30.038 29.134 0.904 RESID 5 (E): H 8.003 8.003 8.241 -0.238 RESID 6 (L): N 121.267 121.267 122.652 -1.385 RESID 6 (L): HA 4.425 4.425 4.485 -0.060 RESID 6 (L): CA 55.635 55.635 53.136 2.499 RESID 6 (L): CB 41.296 41.296 42.026 -0.730 RESID 6 (L): H 8.104 8.104 7.810 0.294 RESID 7 (P): HA 4.399 4.399 4.466 -0.067 RESID 7 (P): C 178.408 178.408 177.504 0.904 RESID 7 (P): CA 64.712 64.712 61.964 2.748 RESID 7 (P): CB 31.917 31.917 32.612 -0.695 RESID 8 (L): N 121.835 121.835 120.044 1.791 RESID 8 (L): HA 4.089 4.089 4.131 -0.042 RESID 8 (L): C 177.902 177.902 178.500 -0.598 RESID 8 (L): CA 58.105 58.105 57.866 0.239 RESID 8 (L): CB 41.607 41.607 41.035 0.572 RESID 8 (L): H 8.162 8.162 8.291 -0.129 RESID 9 (F): N 118.342 118.342 115.662 2.680 RESID 9 (F): HA 4.189 4.189 4.209 -0.020 RESID 9 (F): C 177.596 177.596 178.626 -1.030 RESID 9 (F): CA 61.114 61.114 61.071 0.043 RESID 9 (F): CB 38.727 38.727 37.182 1.545 RESID 9 (F): H 8.318 8.318 7.661 0.657 RESID 10 (Y): N 117.584 117.584 118.339 -0.755 RESID 10 (Y): HA 4.154 4.154 4.413 -0.259 RESID 10 (Y): C 177.630 177.630 177.844 -0.214 RESID 10 (Y): CA 61.036 61.036 61.762 -0.726 RESID 10 (Y): CB 38.660 38.660 38.625 0.035 RESID 10 (Y): H 8.105 8.105 8.018 0.087 RESID 11 (T): N 115.563 115.563 116.825 -1.262 RESID 11 (T): HA 3.871 3.871 4.030 -0.159 RESID 11 (T): C 175.955 175.955 176.730 -0.775 RESID 11 (T): CA 67.290 67.290 66.591 0.699 RESID 11 (T): CB 68.201 68.201 68.732 -0.531 RESID 11 (T): H 7.915 7.915 7.847 0.068 RESID 12 (I): N 119.727 119.727 120.752 -1.025 RESID 12 (I): HA 3.699 3.699 3.891 -0.192 RESID 12 (I): C 175.773 175.773 177.719 -1.946 RESID 12 (I): CA 64.699 64.699 63.525 1.174 RESID 12 (I): CB 38.096 38.096 36.863 1.233 RESID 12 (I): H 8.186 8.186 8.168 0.018 RESID 13 (N): N 114.190 114.190 118.119 -3.929 RESID 13 (N): HA 4.422 4.422 4.534 -0.112 RESID 13 (N): C 174.786 174.786 176.623 -1.837 RESID 13 (N): CA 55.555 55.555 55.638 -0.083 RESID 13 (N): CB 39.358 39.358 38.785 0.573 RESID 13 (N): H 7.601 7.601 7.626 -0.025 RESID 14 (L): N 115.031 115.031 119.162 -4.131 RESID 14 (L): HA 4.196 4.196 4.076 0.120 RESID 14 (L): C 177.540 177.540 177.925 -0.385 RESID 14 (L): CA 56.407 56.407 56.334 0.073 RESID 14 (L): CB 41.842 41.842 42.136 -0.294 RESID 14 (L): H 7.390 7.390 7.535 -0.145 RESID 15 (I): N 118.223 118.223 121.009 -2.786 RESID 15 (I): HA 3.613 3.613 3.686 -0.073 RESID 15 (I): CA 65.720 65.720 62.354 3.366 RESID 15 (I): CB 37.612 37.612 38.054 -0.442 RESID 15 (I): H 8.123 8.123 7.727 0.396 RESID 17 (P): HA 4.069 4.069 4.328 -0.259 RESID 17 (P): C 177.721 177.721 178.522 -0.801 RESID 17 (P): CA 66.761 66.761 65.499 1.262 RESID 17 (P): CB 30.742 30.742 30.763 -0.021 RESID 18 (C): N 113.538 113.538 118.076 -4.538 RESID 18 (C): HA 4.008 4.008 4.144 -0.136 RESID 18 (C): C 177.683 177.683 177.017 0.666 RESID 18 (C): CA 64.500 64.500 62.761 1.739 RESID 18 (C): CB 26.873 26.873 26.826 0.047 RESID 18 (C): H 7.410 7.410 7.383 0.027 RESID 19 (L): N 122.545 122.545 118.982 3.563 RESID 19 (L): HA 3.999 3.999 4.159 -0.160 RESID 19 (L): C 178.608 178.608 178.999 -0.391 RESID 19 (L): CA 58.421 58.421 57.237 1.183 RESID 19 (L): CB 41.844 41.844 41.418 0.426 RESID 19 (L): H 8.635 8.635 7.405 1.230 RESID 20 (L): N 119.404 119.404 120.554 -1.150 RESID 20 (L): HA 4.006 4.006 3.899 0.107 RESID 20 (L): C 178.540 178.540 179.452 -0.912 RESID 20 (L): CA 58.799 58.799 58.293 0.506 RESID 20 (L): CB 41.999 41.999 41.950 0.049 RESID 20 (L): H 8.392 8.392 7.492 0.900 RESID 21 (I): N 117.335 117.335 114.645 2.690 RESID 21 (I): HA 3.651 3.651 3.806 -0.155 RESID 21 (I): C 177.249 177.249 177.811 -0.562 RESID 21 (I): CA 65.261 65.261 64.868 0.393 RESID 21 (I): CB 37.960 37.960 37.386 0.574 RESID 21 (I): H 8.403 8.403 8.462 -0.059 RESID 22 (S): N 116.385 116.385 118.091 -1.706 RESID 22 (S): HA 4.056 4.056 4.418 -0.362 RESID 22 (S): C 176.813 176.813 176.671 0.142 RESID 22 (S): CA 63.866 63.866 62.145 1.721 RESID 22 (S): CB 62.898 62.898 62.592 0.306 RESID 22 (S): H 8.271 8.271 7.603 0.668 RESID 23 (C): N 119.001 119.001 120.474 -1.473 RESID 23 (C): HA 3.990 3.990 4.125 -0.135 RESID 23 (C): C 177.594 177.594 176.601 0.993 RESID 23 (C): CA 64.429 64.429 62.649 1.780 RESID 23 (C): CB 26.940 26.940 26.866 0.074 RESID 23 (C): H 8.161 8.161 8.584 -0.423 RESID 24 (L): N 117.814 117.814 121.247 -3.433 RESID 24 (L): HA 3.977 3.977 3.867 0.110 RESID 24 (L): C 177.944 177.944 178.411 -0.467 RESID 24 (L): CA 58.287 58.287 58.711 -0.424 RESID 24 (L): CB 41.903 41.903 41.858 0.045 RESID 24 (L): H 8.106 8.106 7.539 0.567 RESID 25 (T): N 115.670 115.670 114.262 1.408 RESID 25 (T): HA 3.687 3.687 3.980 -0.293 RESID 25 (T): C 175.845 175.845 176.746 -0.901 RESID 25 (T): CA 68.306 68.306 66.407 1.899 RESID 25 (T): H 7.924 7.924 7.552 0.372 RESID 26 (V): N 118.809 118.809 121.199 -2.390 RESID 26 (V): HA 3.515 3.515 3.769 -0.254 RESID 26 (V): C 177.530 177.530 177.857 -0.327 RESID 26 (V): CA 67.281 67.281 66.055 1.226 RESID 26 (V): CB 31.724 31.724 31.382 0.342 RESID 26 (V): H 7.764 7.764 7.359 0.406 RESID 27 (L): N 117.958 117.958 120.872 -2.914 RESID 27 (L): HA 4.036 4.036 4.048 -0.012 RESID 27 (L): C 178.163 178.163 179.051 -0.888 RESID 27 (L): CA 58.509 58.509 57.797 0.712 RESID 27 (L): CB 41.919 41.919 40.767 1.152 RESID 27 (L): H 7.912 7.912 8.073 -0.161 RESID 28 (V): N 114.472 114.472 118.058 -3.586 RESID 28 (V): HA 3.535 3.535 3.739 -0.204 RESID 28 (V): C 176.871 176.871 178.979 -2.108 RESID 28 (V): CA 65.977 65.977 66.739 -0.762 RESID 28 (V): CB 31.934 31.934 31.548 0.386 RESID 28 (V): H 7.892 7.892 7.614 0.278 RESID 29 (F): N 115.206 115.206 118.802 -3.596 RESID 29 (F): HA 4.203 4.203 4.284 -0.081 RESID 29 (F): C 176.614 176.614 176.075 0.539 RESID 29 (F): CA 60.964 60.964 60.109 0.855 RESID 29 (F): CB 39.752 39.752 39.017 0.735 RESID 29 (F): H 7.748 7.748 7.773 -0.025 RESID 30 (Y): N 115.975 115.975 118.926 -2.951 RESID 30 (Y): HA 4.322 4.322 4.481 -0.159 RESID 30 (Y): C 175.553 175.553 175.292 0.261 RESID 30 (Y): CA 59.598 59.598 58.578 1.020 RESID 30 (Y): CB 39.763 39.763 40.327 -0.564 RESID 30 (Y): H 7.985 7.985 7.753 0.232 RESID 31 (L): N 120.780 120.780 122.540 -1.760 RESID 31 (L): HA 4.427 4.427 4.745 -0.318 RESID 31 (L): CA 54.665 54.665 51.078 3.587 RESID 31 (L): CB 42.388 42.388 43.156 -0.768 RESID 31 (L): H 7.643 7.643 7.611 0.032 RESID 34 (E): C 176.271 176.271 176.388 -0.117 RESID 34 (E): CA 57.590 57.590 55.911 1.679 RESID 35 (C): N 116.430 116.430 123.642 -7.212 RESID 35 (C): HA 4.367 4.367 4.421 -0.054 RESID 35 (C): C 175.198 175.198 177.061 -1.863 RESID 35 (C): CA 60.293 60.293 60.335 -0.042 RESID 35 (C): CB 28.130 28.130 27.639 0.491 RESID 35 (C): H 7.970 7.970 9.049 -1.079 RESID 36 (G): N 108.315 108.315 108.503 -0.188 RESID 36 (G): C 174.610 174.610 175.351 -0.741 RESID 36 (G): CA 46.004 46.004 46.704 -0.700 RESID 36 (G): H 8.120 8.120 8.540 -0.420 RESID 37 (E): N 121.347 121.347 120.485 0.862 RESID 37 (E): HA 4.047 4.047 4.278 -0.231 RESID 37 (E): C 177.338 177.338 178.522 -1.184 RESID 37 (E): CA 58.507 58.507 58.727 -0.220 RESID 37 (E): CB 29.570 29.570 29.719 -0.149 RESID 37 (E): H 8.423 8.423 7.735 0.688 RESID 38 (K): N 123.788 123.788 120.518 3.270 RESID 38 (K): HA 4.196 4.196 4.178 0.018 RESID 38 (K): C 177.976 177.976 178.550 -0.574 RESID 38 (K): CA 58.273 58.273 58.866 -0.593 RESID 38 (K): CB 31.649 31.649 32.012 -0.363 RESID 38 (K): H 8.211 8.211 7.848 0.363 RESID 39 (I): N 115.675 115.675 118.419 -2.744 RESID 39 (I): HA 3.608 3.608 3.729 -0.121 RESID 39 (I): C 177.204 177.204 177.800 -0.596 RESID 39 (I): CA 65.501 65.501 65.141 0.360 RESID 39 (I): H 7.933 7.933 7.510 0.423 RESID 40 (T): N 117.411 117.411 114.341 3.070 RESID 40 (T): HA 3.844 3.844 3.899 -0.055 RESID 40 (T): C 175.983 175.983 176.415 -0.432 RESID 40 (T): CA 67.360 67.360 66.108 1.252 RESID 40 (T): H 8.362 8.362 7.685 0.677 RESID 41 (L): N 123.059 123.059 123.673 -0.614 RESID 41 (L): HA 4.016 4.016 4.182 -0.166 RESID 41 (L): C 178.914 178.914 177.885 1.029 RESID 41 (L): CA 58.366 58.366 57.735 0.631 RESID 41 (L): CB 42.050 42.050 41.539 0.511 RESID 41 (L): H 8.282 8.282 7.493 0.789 RESID 42 (C): N 118.762 118.762 117.774 0.988 RESID 42 (C): HA 3.936 3.936 3.957 -0.021 RESID 42 (C): C 176.607 176.607 177.003 -0.396 RESID 42 (C): CA 64.317 64.317 63.068 1.249 RESID 42 (C): CB 26.919 26.919 27.193 -0.274 RESID 42 (C): H 8.195 8.195 7.730 0.465 RESID 43 (I): N 117.589 117.589 120.125 -2.536 RESID 43 (I): HA 3.607 3.607 3.690 -0.083 RESID 43 (I): C 177.323 177.323 177.733 -0.410 RESID 43 (I): CA 65.249 65.249 64.768 0.481 RESID 43 (I): CB 38.038 38.038 37.748 0.290 RESID 43 (I): H 8.428 8.428 7.472 0.956 RESID 44 (S): N 115.950 115.950 117.157 -1.207 RESID 44 (S): HA 4.012 4.012 4.133 -0.121 RESID 44 (S): C 176.965 176.965 176.858 0.107 RESID 44 (S): CA 63.575 63.575 62.389 1.186 RESID 44 (S): H 7.984 7.984 7.877 0.107 RESID 45 (V): N 123.544 123.544 121.053 2.491 RESID 45 (V): HA 3.548 3.548 3.765 -0.217 RESID 45 (V): C 177.139 177.139 177.961 -0.822 RESID 45 (V): CA 67.233 67.233 66.510 0.723 RESID 45 (V): CB 31.642 31.642 31.407 0.235 RESID 45 (V): H 8.280 8.280 8.038 0.242 RESID 46 (L): N 119.883 119.883 119.799 0.084 RESID 46 (L): HA 3.943 3.943 4.064 -0.121 RESID 46 (L): C 180.125 180.125 179.107 1.018 RESID 46 (L): CA 58.600 58.600 57.405 1.195 RESID 46 (L): CB 42.012 42.012 40.839 1.173 RESID 46 (L): H 8.117 8.117 7.363 0.754 RESID 47 (L): N 120.193 120.193 121.062 -0.869 RESID 47 (L): HA 4.004 4.004 3.841 0.163 RESID 47 (L): C 178.370 178.370 179.129 -0.759 RESID 47 (L): CA 58.426 58.426 58.612 -0.186 RESID 47 (L): CB 42.055 42.055 41.793 0.262 RESID 47 (L): H 8.933 8.933 8.311 0.622 RESID 48 (S): N 115.861 115.861 114.177 1.684 RESID 48 (S): HA 4.013 4.013 4.286 -0.273 RESID 48 (S): C 175.642 175.642 176.831 -1.189 RESID 48 (S): CA 63.571 63.571 61.383 2.188 RESID 48 (S): CB 62.879 62.879 63.352 -0.473 RESID 48 (S): H 7.996 7.996 7.549 0.447 RESID 49 (L): N 120.673 120.673 123.750 -3.077 RESID 49 (L): HA 4.035 4.035 4.221 -0.186 RESID 49 (L): C 178.229 178.229 178.259 -0.030 RESID 49 (L): CA 58.283 58.283 58.541 -0.258 RESID 49 (L): CB 41.946 41.946 42.393 -0.447 RESID 49 (L): H 8.352 8.352 8.267 0.085 RESID 50 (T): N 115.582 115.582 114.992 0.590 RESID 50 (T): HA 3.672 3.672 4.040 -0.368 RESID 50 (T): C 175.877 175.877 176.835 -0.958 RESID 50 (T): CA 68.628 68.628 66.588 2.040 RESID 50 (T): H 7.937 7.937 8.462 -0.525 RESID 51 (V): N 119.774 119.774 122.338 -2.564 RESID 51 (V): HA 3.498 3.498 3.808 -0.310 RESID 51 (V): C 177.162 177.162 177.270 -0.108 RESID 51 (V): CA 67.585 67.585 66.404 1.181 RESID 51 (V): CB 31.521 31.521 31.666 -0.145 RESID 51 (V): H 8.115 8.115 7.442 0.673 RESID 52 (F): N 118.808 118.808 120.638 -1.830 RESID 52 (F): HA 4.122 4.122 4.294 -0.172 RESID 52 (F): C 176.697 176.697 177.026 -0.329 RESID 52 (F): CA 61.771 61.771 60.972 0.799 RESID 52 (F): CB 39.262 39.262 39.096 0.166 RESID 52 (F): H 8.256 8.256 8.368 -0.112 RESID 53 (L): N 117.267 117.267 121.197 -3.930 RESID 53 (L): HA 3.893 3.893 3.564 0.329 RESID 53 (L): C 179.319 179.319 177.798 1.521 RESID 53 (L): CA 57.985 57.985 57.750 0.235 RESID 53 (L): CB 41.827 41.827 41.302 0.525 RESID 53 (L): H 8.443 8.443 7.687 0.756 RESID 54 (L): N 119.762 119.762 119.269 0.493 RESID 54 (L): HA 4.054 4.054 3.891 0.163 RESID 54 (L): C 178.827 178.827 179.029 -0.202 RESID 54 (L): CA 58.105 58.105 58.293 -0.188 RESID 54 (L): CB 41.947 41.947 41.843 0.104 RESID 54 (L): H 8.205 8.205 7.370 0.835 RESID 55 (L): N 118.585 118.585 117.733 0.852 RESID 55 (L): HA 4.077 4.077 3.918 0.159 RESID 55 (L): C 178.909 178.909 178.710 0.199 RESID 55 (L): CA 58.108 58.108 57.623 0.485 RESID 55 (L): CB 41.979 41.979 41.877 0.102 RESID 55 (L): H 8.179 8.179 7.417 0.762 RESID 56 (I): N 116.079 116.079 115.671 0.408 RESID 56 (I): HA 3.729 3.729 4.025 -0.296 RESID 56 (I): C 176.988 176.988 177.817 -0.829 RESID 56 (I): CA 64.257 64.257 63.117 1.140 RESID 56 (I): CB 37.417 37.417 36.880 0.537 RESID 56 (I): H 8.040 8.040 7.497 0.543 RESID 57 (T): N 110.105 110.105 111.658 -1.553 RESID 57 (T): HA 4.015 4.015 4.158 -0.143 RESID 57 (T): C 175.435 175.435 175.698 -0.263 RESID 57 (T): CA 65.067 65.067 65.019 0.048 RESID 57 (T): CB 69.179 69.179 68.889 0.290 RESID 57 (T): H 7.655 7.655 7.723 -0.068 RESID 58 (E): N 117.313 117.313 120.698 -3.385 RESID 58 (E): HA 4.333 4.333 4.293 0.040 RESID 58 (E): C 176.940 176.940 177.837 -0.897 RESID 58 (E): CA 57.068 57.068 57.901 -0.833 RESID 58 (E): CB 29.396 29.396 29.992 -0.596 RESID 58 (E): H 7.521 7.521 7.656 -0.135 RESID 59 (I): N 114.870 114.870 114.507 0.363 RESID 59 (I): HA 4.089 4.089 4.059 0.030 RESID 59 (I): C 175.456 175.456 176.499 -1.043 RESID 59 (I): CA 62.434 62.434 62.516 -0.082 RESID 59 (I): CB 38.657 38.657 38.962 -0.305 RESID 59 (I): H 7.579 7.579 7.377 0.202 RESID 60 (I): N 119.354 119.354 117.059 2.295 RESID 60 (I): HA 4.304 4.304 3.892 0.412 RESID 60 (I): CA 59.617 59.617 61.441 -1.824 RESID 60 (I): CB 38.862 38.862 36.517 2.345 RESID 60 (I): H 7.629 7.629 7.734 -0.105 RESID 61 (P): HA 4.400 4.400 4.531 -0.131 RESID 61 (P): C 177.144 177.144 177.119 0.025 RESID 61 (P): CA 63.808 63.808 62.853 0.955 RESID 61 (P): CB 31.882 31.882 32.389 -0.507 RESID 62 (S): N 114.474 114.474 113.084 1.390 RESID 62 (S): HA 4.434 4.434 4.152 0.282 RESID 62 (S): C 175.161 175.161 173.659 1.502 RESID 62 (S): CA 59.047 59.047 58.159 0.888 RESID 62 (S): CB 63.704 63.704 63.807 -0.103 RESID 62 (S): H 8.186 8.186 8.173 0.013 RESID 63 (T): N 113.573 113.573 117.582 -4.009 RESID 63 (T): HA 4.319 4.319 4.217 0.102 RESID 63 (T): C 174.834 174.834 174.132 0.702 RESID 63 (T): CA 62.377 62.377 62.603 -0.226 RESID 63 (T): CB 69.422 69.422 69.325 0.097 RESID 63 (T): H 7.963 7.963 8.113 -0.150 RESID 64 (S): N 116.598 116.598 121.572 -4.974 RESID 64 (S): HA 4.428 4.428 4.732 -0.304 RESID 64 (S): C 174.618 174.618 172.973 1.645 RESID 64 (S): CA 59.045 59.045 57.354 1.691 RESID 64 (S): CB 63.700 63.700 65.530 -1.830 RESID 64 (S): H 8.052 8.052 8.000 0.052 RESID 65 (S): N 116.673 116.673 114.521 2.152 RESID 65 (S): HA 4.432 4.432 5.088 -0.656 RESID 65 (S): C 174.335 174.335 174.811 -0.476 RESID 65 (S): CA 58.927 58.927 58.250 0.677 RESID 65 (S): CB 63.621 63.621 63.996 -0.375 RESID 65 (S): H 8.114 8.114 8.644 -0.530 RESID 66 (V): N 119.054 119.054 117.909 1.145 RESID 66 (V): HA 4.170 4.170 4.465 -0.295 RESID 66 (V): C 175.278 175.278 175.902 -0.624 RESID 66 (V): CA 62.062 62.062 61.347 0.715 RESID 66 (V): CB 32.629 32.629 32.520 0.110 RESID 66 (V): H 7.740 7.740 7.500 0.240 RESID 67 (S): N 118.882 118.882 117.677 1.205 RESID 67 (S): HA 4.704 4.704 4.961 -0.257 RESID 67 (S): CA 56.715 56.715 55.787 0.928 RESID 67 (S): CB 63.624 63.624 64.646 -1.022 RESID 67 (S): H 8.060 8.060 7.950 0.110 RESID 68 (P): HA 4.400 4.400 4.539 -0.139 RESID 68 (P): C 176.925 176.925 176.127 0.798 RESID 68 (P): CA 63.748 63.748 62.963 0.785 RESID 68 (P): CB 32.005 32.005 30.735 1.270 RESID 69 (S): N 114.930 114.930 118.293 -3.363 RESID 69 (S): HA 4.422 4.422 4.676 -0.254 RESID 69 (S): C 175.617 175.617 174.638 0.979 RESID 69 (S): CA 58.697 58.697 56.132 2.565 RESID 69 (S): CB 63.804 63.804 65.781 -1.977 RESID 69 (S): H 8.205 8.205 7.750 0.455 RESID 70 (I): N 120.840 120.840 122.626 -1.786 RESID 70 (I): HA 3.992 3.992 4.115 -0.123 RESID 70 (I): C 177.524 177.524 176.421 1.103 RESID 70 (I): CA 64.335 64.335 62.006 2.329 RESID 70 (I): CB 37.460 37.460 38.019 -0.559 RESID 70 (I): H 8.283 8.283 8.735 -0.452 RESID 71 (G): N 107.823 107.823 107.822 0.001 RESID 71 (G): C 175.296 175.296 176.026 -0.730 RESID 71 (G): CA 47.455 47.455 47.146 0.309 RESID 71 (G): H 8.557 8.557 8.763 -0.206 RESID 72 (E): N 120.835 120.835 120.833 0.002 RESID 72 (E): HA 3.847 3.847 4.035 -0.188 RESID 72 (E): C 178.198 178.198 178.044 0.154 RESID 72 (E): CA 60.117 60.117 58.675 1.442 RESID 72 (E): CB 29.393 29.393 29.628 -0.235 RESID 72 (E): H 7.922 7.922 7.678 0.244 RESID 73 (Y): N 117.375 117.375 122.350 -4.975 RESID 73 (Y): HA 4.162 4.162 4.245 -0.083 RESID 73 (Y): C 179.912 179.912 177.509 2.403 RESID 73 (Y): CA 62.155 62.155 61.184 0.970 RESID 73 (Y): CB 38.766 38.766 38.481 0.285 RESID 73 (Y): H 8.062 8.062 7.883 0.179 RESID 74 (L): N 121.493 121.493 119.237 2.256 RESID 74 (L): HA 4.049 4.049 3.771 0.278 RESID 74 (L): C 178.063 178.063 178.948 -0.885 RESID 74 (L): CA 58.495 58.495 57.672 0.823 RESID 74 (L): CB 41.847 41.847 41.915 -0.068 RESID 74 (L): H 8.552 8.552 8.401 0.151 RESID 75 (L): N 120.375 120.375 120.678 -0.303 RESID 75 (L): HA 4.040 4.040 4.129 -0.089 RESID 75 (L): C 178.515 178.515 178.129 0.386 RESID 75 (L): CA 58.638 58.638 58.101 0.537 RESID 75 (L): CB 42.039 42.039 41.982 0.057 RESID 75 (L): H 8.276 8.276 7.482 0.794 RESID 76 (F): N 116.626 116.626 118.124 -1.498 RESID 76 (F): HA 4.079 4.079 4.100 -0.021 RESID 76 (F): C 177.399 177.399 178.117 -0.718 RESID 76 (F): CA 61.734 61.734 61.414 0.320 RESID 76 (F): CB 38.741 38.741 38.090 0.651 RESID 76 (F): H 8.454 8.454 8.625 -0.171 RESID 77 (T): N 116.080 116.080 115.986 0.094 RESID 77 (T): HA 3.687 3.687 3.874 -0.187 RESID 77 (T): C 176.018 176.018 176.548 -0.530 RESID 77 (T): CA 68.640 68.640 67.193 1.447 RESID 77 (T): H 8.224 8.224 8.368 -0.144 RESID 78 (M): N 119.394 119.394 120.916 -1.522 RESID 78 (M): HA 4.129 4.129 3.999 0.130 RESID 78 (M): C 179.608 179.608 178.112 1.496 RESID 78 (M): CA 58.831 58.831 59.943 -1.112 RESID 78 (M): CB 31.590 31.590 32.396 -0.806 RESID 78 (M): H 8.372 8.372 7.526 0.846 RESID 79 (I): N 121.819 121.819 119.046 2.773 RESID 79 (I): HA 3.550 3.550 3.786 -0.236 RESID 79 (I): C 176.426 176.426 178.102 -1.676 RESID 79 (I): CA 65.876 65.876 63.845 2.031 RESID 79 (I): CB 37.673 37.673 36.574 1.099 RESID 79 (I): H 8.391 8.391 8.356 0.035 RESID 80 (F): N 119.916 119.916 121.679 -1.763 RESID 80 (F): HA 4.053 4.053 4.123 -0.070 RESID 80 (F): C 178.568 178.568 177.643 0.925 RESID 80 (F): CA 62.307 62.307 62.367 -0.060 RESID 80 (F): CB 38.774 38.774 39.373 -0.599 RESID 80 (F): H 8.479 8.479 8.213 0.266 RESID 81 (V): N 120.191 120.191 115.382 4.809 RESID 81 (V): HA 3.453 3.453 3.597 -0.144 RESID 81 (V): C 178.225 178.225 177.659 0.566 RESID 81 (V): CA 67.408 67.408 66.528 0.880 RESID 81 (V): CB 31.556 31.556 31.066 0.490 RESID 81 (V): H 8.928 8.928 8.825 0.103 RESID 82 (T): N 115.930 115.930 118.021 -2.091 RESID 82 (T): HA 3.636 3.636 4.015 -0.379 RESID 82 (T): C 176.420 176.420 176.737 -0.317 RESID 82 (T): CA 68.570 68.570 66.957 1.613 RESID 82 (T): CB 68.202 68.202 68.589 -0.387 RESID 82 (T): H 7.969 7.969 7.445 0.524 RESID 83 (L): N 119.780 119.780 120.663 -0.883 RESID 83 (L): HA 3.847 3.847 3.929 -0.082 RESID 83 (L): C 178.214 178.214 178.714 -0.500 RESID 83 (L): CA 58.237 58.237 57.458 0.779 RESID 83 (L): CB 41.791 41.791 41.236 0.555 RESID 83 (L): H 8.483 8.483 7.605 0.878 RESID 84 (S): N 114.559 114.559 115.769 -1.210 RESID 84 (S): HA 4.099 4.099 4.068 0.031 RESID 84 (S): C 176.799 176.799 176.428 0.371 RESID 84 (S): CA 63.609 63.609 62.741 0.868 RESID 84 (S): CB 63.110 63.110 62.995 0.115 RESID 84 (S): H 8.023 8.023 7.780 0.243 RESID 85 (I): N 123.962 123.962 121.371 2.591 RESID 85 (I): HA 3.604 3.604 3.763 -0.159 RESID 85 (I): C 177.487 177.487 177.786 -0.299 RESID 85 (I): CA 65.759 65.759 65.069 0.690 RESID 85 (I): CB 37.887 37.887 37.932 -0.045 RESID 85 (I): H 8.054 8.054 7.736 0.318 RESID 86 (V): N 118.744 118.744 120.656 -1.912 RESID 86 (V): HA 3.519 3.519 3.802 -0.283 RESID 86 (V): C 177.557 177.557 177.803 -0.246 RESID 86 (V): CA 67.535 67.535 66.634 0.901 RESID 86 (V): CB 31.466 31.466 32.054 -0.589 RESID 86 (V): H 8.158 8.158 7.333 0.825 RESID 87 (I): N 117.206 117.206 119.822 -2.616 RESID 87 (I): HA 3.604 3.604 4.045 -0.441 RESID 87 (I): C 177.283 177.283 178.366 -1.083 RESID 87 (I): CA 65.676 65.676 63.561 2.115 RESID 87 (I): CB 37.589 37.589 36.509 1.080 RESID 87 (I): H 8.459 8.459 8.660 -0.201 RESID 88 (T): N 116.158 116.158 117.119 -0.961 RESID 88 (T): HA 3.672 3.672 4.141 -0.469 RESID 88 (T): C 175.485 175.485 176.649 -1.164 RESID 88 (T): CA 68.549 68.549 67.064 1.485 RESID 88 (T): CB 68.127 68.127 68.417 -0.290 RESID 88 (T): H 7.776 7.776 8.491 -0.715 RESID 89 (V): N 117.985 117.985 119.077 -1.092 RESID 89 (V): HA 3.543 3.543 3.769 -0.226 RESID 89 (V): C 177.393 177.393 177.483 -0.090 RESID 89 (V): CA 66.590 66.590 65.758 0.832 RESID 89 (V): CB 31.778 31.778 31.307 0.471 RESID 89 (V): H 8.206 8.206 7.379 0.827 RESID 90 (F): N 116.709 116.709 120.545 -3.836 RESID 90 (F): HA 4.378 4.378 4.162 0.216 RESID 90 (F): C 177.305 177.305 177.594 -0.289 RESID 90 (F): CA 61.119 61.119 61.920 -0.801 RESID 90 (F): CB 39.385 39.385 38.826 0.559 RESID 90 (F): H 7.956 7.956 7.588 0.368 RESID 91 (V): N 116.565 116.565 119.031 -2.466 RESID 91 (V): HA 3.835 3.835 3.716 0.119 RESID 91 (V): C 176.927 176.927 177.424 -0.497 RESID 91 (V): CA 65.347 65.347 66.041 -0.694 RESID 91 (V): CB 31.867 31.867 31.997 -0.130 RESID 91 (V): H 8.239 8.239 7.665 0.574 RESID 92 (L): N 117.443 117.443 118.274 -0.831 RESID 92 (L): HA 4.194 4.194 4.192 0.002 RESID 92 (L): C 177.180 177.180 178.393 -1.213 RESID 92 (L): CA 56.184 56.184 56.923 -0.739 RESID 92 (L): CB 41.944 41.944 42.303 -0.359 RESID 92 (L): H 7.967 7.967 7.724 0.243 RESID 93 (N): N 116.705 116.705 116.488 0.217 RESID 93 (N): HA 4.647 4.647 4.578 0.069 RESID 93 (N): C 175.129 175.129 175.983 -0.854 RESID 93 (N): CA 53.854 53.854 55.188 -1.334 RESID 93 (N): CB 39.395 39.395 39.546 -0.151 RESID 93 (N): H 7.683 7.683 7.774 -0.091 RESID 94 (V): N 118.224 118.224 118.144 0.080 RESID 94 (V): HA 3.961 3.961 3.931 0.030 RESID 94 (V): C 175.600 175.600 174.402 1.198 RESID 94 (V): CA 62.825 62.825 63.769 -0.944 RESID 94 (V): CB 32.214 32.214 31.667 0.547 RESID 94 (V): H 7.627 7.627 7.901 -0.274 RESID 95 (H): N 120.999 120.999 124.915 -3.916 RESID 95 (H): HA 4.593 4.593 4.746 -0.153 RESID 95 (H): C 174.146 174.146 173.329 0.817 RESID 95 (H): CA 55.666 55.666 55.715 -0.049 RESID 95 (H): CB 29.736 29.736 30.390 -0.654 RESID 95 (H): H 8.263 8.263 8.700 -0.437 RESID 96 (H): N 122.740 122.740 118.892 3.848 RESID 96 (H): HA 4.633 4.633 4.882 -0.249 RESID 96 (H): CA 55.895 55.895 55.974 -0.079 RESID 96 (H): CB 29.750 29.750 31.452 -1.702 RESID 96 (H): H 8.298 8.298 8.099 0.199 RESID 97 (R): N 118.503 118.503 122.374 -3.871 RESID 97 (R): HA 4.312 4.312 4.623 -0.311 RESID 97 (R): C 175.776 175.776 175.354 0.422 RESID 97 (R): CA 56.225 56.225 55.982 0.243 RESID 97 (R): CB 30.912 30.912 29.993 0.919 RESID 97 (R): H 8.250 8.250 8.816 -0.566 RESID 98 (S): N 118.482 118.482 118.293 0.189 RESID 98 (S): HA 4.722 4.722 4.975 -0.253 RESID 98 (S): CA 56.547 56.547 56.602 -0.055 RESID 98 (S): CB 63.624 63.624 63.940 -0.315 RESID 98 (S): H 8.254 8.254 8.176 0.078 RESID 99 (P): HA 4.403 4.403 4.302 0.101 RESID 99 (P): C 176.899 176.899 176.770 0.129 RESID 99 (P): CA 63.701 63.701 63.701 0.000 RESID 99 (P): CB 31.949 31.949 31.807 0.142 RESID 100 (E): N 120.187 120.187 119.046 1.141 RESID 100 (E): HA 4.288 4.288 4.072 0.216 RESID 100 (E): C 176.593 176.593 175.485 1.108 RESID 100 (E): CA 56.722 56.722 56.563 0.159 RESID 100 (E): CB 29.999 29.999 28.945 1.054 RESID 100 (E): H 8.401 8.401 8.659 -0.258 RESID 101 (T): N 113.968 113.968 107.580 6.388 RESID 101 (T): HA 4.286 4.286 4.076 0.210 RESID 101 (T): C 174.525 174.525 173.924 0.601 RESID 101 (T): CA 61.956 61.956 62.827 -0.870 RESID 101 (T): CB 69.697 69.697 68.740 0.957 RESID 101 (T): H 7.945 7.945 7.646 0.299 RESID 102 (H): N 120.322 120.322 119.641 0.681 RESID 102 (H): HA 4.741 4.741 4.614 0.127 RESID 102 (H): C 174.783 174.783 175.748 -0.965 RESID 102 (H): CA 55.701 55.701 57.693 -1.992 RESID 102 (H): CB 29.093 29.093 30.329 -1.236 RESID 102 (H): H 8.455 8.455 8.506 -0.051 RESID 103 (T): N 114.282 114.282 113.572 0.710 RESID 103 (T): HA 4.352 4.352 4.527 -0.175 RESID 103 (T): C 175.104 175.104 174.389 0.715 RESID 103 (T): CA 62.057 62.057 61.726 0.331 RESID 103 (T): CB 69.966 69.966 68.907 1.059 RESID 103 (T): H 8.069 8.069 7.897 0.172 RESID 104 (G): N 111.159 111.159 111.280 -0.121 RESID 104 (G): C 174.776 174.776 173.088 1.688 RESID 104 (G): CA 45.588 45.588 45.591 -0.003 RESID 104 (G): H 8.393 8.393 8.228 0.165 RESID 105 (G): N 108.657 108.657 108.430 0.227 RESID 105 (G): C 174.957 174.957 175.112 -0.155 RESID 105 (G): CA 45.612 45.612 44.504 1.108 RESID 105 (G): H 8.275 8.275 8.468 -0.193 RESID 106 (G): N 108.870 108.870 109.853 -0.983 RESID 106 (G): C 174.877 174.877 173.693 1.184 RESID 106 (G): CA 45.665 45.665 44.737 0.928 RESID 106 (G): H 8.357 8.357 8.298 0.059 RESID 107 (G): N 108.476 108.476 107.090 1.386 RESID 107 (G): C 174.877 174.877 174.159 0.718 RESID 107 (G): CA 45.696 45.696 45.092 0.604 RESID 107 (G): H 8.330 8.330 8.272 0.058 RESID 108 (G): N 108.486 108.486 108.769 -0.283 RESID 108 (G): C 175.345 175.345 175.395 -0.050 RESID 108 (G): CA 45.763 45.763 44.760 1.003 RESID 108 (G): H 8.328 8.328 8.209 0.119 RESID 109 (I): N 120.433 120.433 119.886 0.547 RESID 109 (I): HA 3.968 3.968 3.982 -0.014 RESID 109 (I): C 176.127 176.127 177.021 -0.894 RESID 109 (I): CA 62.735 62.735 63.297 -0.562 RESID 109 (I): CB 38.125 38.125 38.168 -0.043 RESID 109 (I): H 8.192 8.192 8.177 0.015 RESID 110 (D): N 121.148 121.148 120.837 0.311 RESID 110 (D): HA 4.306 4.306 4.693 -0.387 RESID 110 (D): C 177.651 177.651 178.196 -0.545 RESID 110 (D): CA 56.776 56.776 57.736 -0.960 RESID 110 (D): CB 41.097 41.097 39.957 1.140 RESID 110 (D): H 8.427 8.427 8.581 -0.154 RESID 111 (R): N 119.228 119.228 119.746 -0.518 RESID 111 (R): HA 3.996 3.996 4.235 -0.239 RESID 111 (R): C 177.786 177.786 178.929 -1.143 RESID 111 (R): CA 58.942 58.942 58.999 -0.057 RESID 111 (R): CB 30.196 30.196 29.905 0.291 RESID 111 (R): H 7.850 7.850 8.519 -0.669 RESID 112 (I): N 118.000 118.000 119.697 -1.697 RESID 112 (I): HA 3.813 3.813 4.121 -0.308 RESID 112 (I): C 177.496 177.496 177.978 -0.482 RESID 112 (I): CA 64.812 64.812 62.267 2.545 RESID 112 (I): CB 37.727 37.727 36.938 0.789 RESID 112 (I): H 7.764 7.764 7.784 -0.020 RESID 113 (F): N 118.367 118.367 122.139 -3.772 RESID 113 (F): HA 4.255 4.255 4.286 -0.031 RESID 113 (F): C 177.218 177.218 177.430 -0.212 RESID 113 (F): CA 61.433 61.433 62.410 -0.977 RESID 113 (F): CB 38.807 38.807 39.224 -0.417 RESID 113 (F): H 7.963 7.963 8.009 -0.046 RESID 114 (L): N 118.921 118.921 117.612 1.309 RESID 114 (L): HA 3.997 3.997 3.989 0.008 RESID 114 (L): C 178.297 178.297 178.314 -0.017 RESID 114 (L): CA 58.611 58.611 58.296 0.315 RESID 114 (L): CB 41.952 41.952 41.191 0.761 RESID 114 (L): H 7.939 7.939 8.083 -0.144 RESID 115 (W): N 117.464 117.464 119.488 -2.024 RESID 115 (W): HA 4.374 4.374 4.387 -0.013 RESID 115 (W): C 178.572 178.572 178.268 0.304 RESID 115 (W): CA 60.922 60.922 59.806 1.116 RESID 115 (W): CB 28.507 28.507 29.780 -1.273 RESID 115 (W): H 7.969 7.969 7.634 0.335 RESID 116 (M): N 117.069 117.069 118.922 -1.853 RESID 116 (M): HA 4.065 4.065 4.235 -0.170 RESID 116 (M): C 177.425 177.425 178.208 -0.783 RESID 116 (M): CA 59.289 59.289 59.098 0.191 RESID 116 (M): CB 31.692 31.692 32.549 -0.857 RESID 116 (M): H 8.465 8.465 7.736 0.729 RESID 117 (F): N 118.755 118.755 117.776 0.979 RESID 117 (F): HA 4.099 4.099 4.144 -0.045 RESID 117 (F): C 177.965 177.965 178.270 -0.305 RESID 117 (F): CA 61.708 61.708 62.361 -0.653 RESID 117 (F): CB 39.185 39.185 38.217 0.969 RESID 117 (F): H 8.418 8.418 7.846 0.572 RESID 118 (I): N 119.133 119.133 115.414 3.719 RESID 118 (I): HA 3.344 3.344 3.914 -0.570 RESID 118 (I): C 177.244 177.244 177.615 -0.371 RESID 118 (I): CA 65.825 65.825 64.331 1.494 RESID 118 (I): CB 37.548 37.548 37.789 -0.241 RESID 118 (I): H 8.266 8.266 7.739 0.527 RESID 119 (I): N 118.846 118.846 121.479 -2.633 RESID 119 (I): HA 3.572 3.572 3.896 -0.324 RESID 119 (I): C 177.523 177.523 177.580 -0.057 RESID 119 (I): CA 65.889 65.889 65.175 0.714 RESID 119 (I): CB 37.564 37.564 38.279 -0.715 RESID 119 (I): H 8.308 8.308 7.306 1.002 RESID 120 (V): N 119.228 119.228 117.277 1.951 RESID 120 (V): HA 3.508 3.508 3.770 -0.262 RESID 120 (V): C 177.651 177.651 177.447 0.204 RESID 120 (V): CA 67.601 67.601 65.802 1.799 RESID 120 (V): CB 31.406 31.406 31.333 0.073 RESID 120 (V): H 8.399 8.399 7.916 0.483 RESID 121 (C): N 117.151 117.151 119.149 -1.998 RESID 121 (C): HA 3.903 3.903 4.057 -0.154 RESID 121 (C): C 177.719 177.719 176.625 1.094 RESID 121 (C): CA 64.298 64.298 63.901 0.397 RESID 121 (C): CB 26.677 26.677 27.514 -0.837 RESID 121 (C): H 8.008 8.008 7.559 0.449 RESID 122 (L): N 121.402 121.402 119.857 1.545 RESID 122 (L): HA 3.983 3.983 4.165 -0.182 RESID 122 (L): C 178.282 178.282 178.801 -0.519 RESID 122 (L): CA 58.545 58.545 57.980 0.565 RESID 122 (L): CB 41.966 41.966 41.370 0.596 RESID 122 (L): H 8.417 8.417 7.603 0.814 RESID 123 (L): N 118.543 118.543 119.951 -1.408 RESID 123 (L): HA 3.920 3.920 4.016 -0.096 RESID 123 (L): C 179.028 179.028 178.758 0.270 RESID 123 (L): CA 58.117 58.117 58.557 -0.440 RESID 123 (L): CB 42.056 42.056 40.944 1.111 RESID 123 (L): H 8.590 8.590 7.758 0.832 RESID 124 (G): N 104.896 104.896 105.164 -0.268 RESID 124 (G): C 173.932 173.932 176.160 -2.228 RESID 124 (G): CA 47.227 47.227 47.456 -0.229 RESID 124 (G): H 8.601 8.601 8.334 0.267 RESID 125 (T): N 115.403 115.403 118.687 -3.284 RESID 125 (T): HA 3.686 3.686 3.834 -0.148 RESID 125 (T): C 176.407 176.407 176.434 -0.027 RESID 125 (T): CA 67.565 67.565 67.017 0.548 RESID 125 (T): CB 68.143 68.143 68.655 -0.512 RESID 125 (T): H 7.734 7.734 7.394 0.340 RESID 126 (V): N 119.056 119.056 121.211 -2.155 RESID 126 (V): HA 3.539 3.539 3.835 -0.296 RESID 126 (V): C 177.628 177.628 178.415 -0.787 RESID 126 (V): CA 66.601 66.601 67.090 -0.489 RESID 126 (V): CB 31.494 31.494 31.382 0.112 RESID 126 (V): H 8.015 8.015 8.317 -0.302 RESID 127 (G): N 104.644 104.644 107.227 -2.583 RESID 127 (G): C 173.933 173.933 176.083 -2.150 RESID 127 (G): CA 47.281 47.281 47.152 0.129 RESID 127 (G): H 8.248 8.248 8.576 -0.328 RESID 128 (L): N 117.354 117.354 120.794 -3.440 RESID 128 (L): HA 4.012 4.012 4.066 -0.054 RESID 128 (L): C 177.443 177.443 177.726 -0.283 RESID 128 (L): CA 56.626 56.626 56.556 0.070 RESID 128 (L): CB 42.260 42.260 41.596 0.663 RESID 128 (L): H 7.568 7.568 7.698 -0.130 RESID 129 (F): N 113.971 113.971 115.251 -1.280 RESID 129 (F): HA 4.458 4.458 4.240 0.218 RESID 129 (F): C 176.216 176.216 175.682 0.534 RESID 129 (F): CA 58.385 58.385 59.605 -1.220 RESID 129 (F): CB 39.719 39.719 39.431 0.289 RESID 129 (F): H 7.639 7.639 7.306 0.333 RESID 130 (L): N 117.752 117.752 116.621 1.131 RESID 130 (L): HA 4.433 4.433 4.143 0.290 RESID 130 (L): CA 54.156 54.156 54.132 0.024 RESID 130 (L): H 8.099 8.099 7.347 0.752 RESID 131 (P): HA 4.450 4.450 4.733 -0.283 RESID 131 (P): CA 63.899 63.899 61.460 2.439 RESID 132 (P): HA 4.262 4.262 4.387 -0.125 RESID 132 (P): C 177.616 177.616 178.161 -0.545 RESID 132 (P): CA 64.980 64.980 64.888 0.092 RESID 132 (P): CB 31.625 31.625 32.238 -0.613 RESID 133 (W): N 115.508 115.508 119.842 -4.334 RESID 133 (W): HA 4.592 4.592 4.508 0.084 RESID 133 (W): C 176.842 176.842 176.582 0.260 RESID 133 (W): CA 57.283 57.283 59.516 -2.233 RESID 133 (W): CB 28.596 28.596 29.436 -0.840 RESID 133 (W): H 7.311 7.311 7.967 -0.656 RESID 134 (L): N 119.570 119.570 116.286 3.284 RESID 134 (L): HA 4.177 4.177 4.390 -0.213 RESID 134 (L): C 175.768 175.768 176.923 -1.155 RESID 134 (L): CA 55.621 55.621 54.385 1.236 RESID 134 (L): CB 42.648 42.648 41.552 1.096 RESID 134 (L): H 7.453 7.453 7.820 -0.367 RESID 135 (A): N 119.004 119.004 121.640 -2.636 RESID 135 (A): HA 4.223 4.223 4.295 -0.072 RESID 135 (A): C 177.170 177.170 178.240 -1.070 RESID 135 (A): CA 52.456 52.456 53.645 -1.189 RESID 135 (A): CB 19.736 19.736 19.901 -0.164 RESID 135 (A): H 7.541 7.541 7.382 0.159 RESID 136 (G): N 105.879 105.879 105.282 0.597 RESID 136 (G): C 173.042 173.042 174.044 -1.002 RESID 136 (G): CA 45.693 45.693 45.039 0.654 RESID 136 (G): H 7.846 7.846 8.036 -0.190 N HA C CA CB H RESID 6 (L): -1.385 -0.060 ----- 2.499 -0.730 0.294 RESID 7 (P): ----- -0.067 0.904 2.748 -0.695 ----- RESID 8 (L): 1.791 -0.042 -0.598 0.239 0.572 -0.129 RESID 9 (F): 2.680 -0.020 -1.030 0.043 1.545 0.657 RESID 10 (Y): -0.755 -0.259 -0.214 -0.726 0.035 0.087 RESID 11 (T): -1.262 -0.159 -0.775 0.699 -0.531 0.068 RESID 12 (I): -1.025 -0.192 -1.946 1.174 1.233 0.018 RESID 13 (N): -3.929 -0.112 -1.837 -0.083 0.573 -0.025 RESID 14 (L): -4.131 0.120 -0.385 0.073 -0.294 -0.145 RESID 15 (I): -2.786 -0.073 ----- 3.366 -0.442 0.396 RESID 17 (P): ----- -0.259 -0.801 1.262 -0.021 ----- RESID 18 (C): -4.538 -0.136 0.666 1.739 0.047 0.027 RESID 19 (L): 3.563 -0.160 -0.391 1.183 0.426 1.230 RESID 20 (L): -1.150 0.107 -0.912 0.506 0.049 0.900 RESID 21 (I): 2.690 -0.155 -0.562 0.393 0.574 -0.059 RESID 22 (S): -1.706 -0.362 0.142 1.721 0.306 0.668 RESID 23 (C): -1.473 -0.135 0.993 1.780 0.074 -0.423 RESID 24 (L): -3.433 0.110 -0.467 -0.424 0.045 0.567 RESID 25 (T): 1.408 -0.293 -0.901 1.899 ----- 0.372 RESID 26 (V): -2.390 -0.254 -0.327 1.226 0.342 0.406 RESID 27 (L): -2.914 -0.012 -0.888 0.712 1.152 -0.161 RESID 28 (V): -3.586 -0.204 -2.108 -0.762 0.386 0.278 RESID 29 (F): -3.596 -0.081 0.539 0.855 0.735 -0.025 RESID 30 (Y): -2.951 -0.159 0.261 1.020 -0.564 0.232 RESID 31 (L): -1.760 -0.318 ----- 3.587 -0.768 0.032 RESID 34 (E): ----- ----- -0.117 1.679 ----- ----- RESID 35 (C): -7.212 -0.054 -1.863 -0.042 0.491 -1.079 RESID 36 (G): -0.188 ----- -0.741 -0.700 ----- -0.420 RESID 37 (E): 0.862 -0.231 -1.184 -0.220 -0.149 0.688 RESID 38 (K): 3.270 0.018 -0.574 -0.593 -0.363 0.363 RESID 39 (I): -2.744 -0.121 -0.596 0.360 ----- 0.423 RESID 40 (T): 3.070 -0.055 -0.432 1.252 ----- 0.677 RESID 41 (L): -0.614 -0.166 1.029 0.631 0.511 0.789 RESID 42 (C): 0.988 -0.021 -0.396 1.249 -0.274 0.465 RESID 43 (I): -2.536 -0.083 -0.410 0.481 0.290 0.956 RESID 44 (S): -1.207 -0.121 0.107 1.186 ----- 0.107 RESID 45 (V): 2.491 -0.217 -0.822 0.723 0.235 0.242 RESID 46 (L): 0.084 -0.121 1.018 1.195 1.173 0.754 RESID 47 (L): -0.869 0.163 -0.759 -0.186 0.262 0.622 RESID 48 (S): 1.684 -0.273 -1.189 2.188 -0.473 0.447 RESID 49 (L): -3.077 -0.186 -0.030 -0.258 -0.447 0.085 RESID 50 (T): 0.590 -0.368 -0.958 2.040 ----- -0.525 RESID 51 (V): -2.564 -0.310 -0.108 1.181 -0.145 0.673 RESID 52 (F): -1.830 -0.172 -0.329 0.799 0.166 -0.112 RESID 53 (L): -3.930 0.329 1.521 0.235 0.525 0.756 RESID 54 (L): 0.493 0.163 -0.202 -0.188 0.104 0.835 RESID 55 (L): 0.852 0.159 0.199 0.485 0.102 0.762 RESID 56 (I): 0.408 -0.296 -0.829 1.140 0.537 0.543 RESID 57 (T): -1.553 -0.143 -0.263 0.048 0.290 -0.068 RESID 58 (E): -3.385 0.040 -0.897 -0.833 -0.596 -0.135 RESID 59 (I): 0.363 0.030 -1.043 -0.082 -0.305 0.202 RESID 60 (I): 2.295 0.412 ----- -1.824 2.345 -0.105 RESID 61 (P): ----- -0.131 0.025 0.955 -0.507 ----- RESID 62 (S): 1.390 0.282 1.502 0.888 -0.103 0.013 RESID 63 (T): -4.009 0.102 0.702 -0.226 0.097 -0.150 RESID 64 (S): -4.974 -0.304 1.645 1.691 -1.830 0.052 RESID 65 (S): 2.152 -0.656 -0.476 0.677 -0.375 -0.530 RESID 66 (V): 1.145 -0.295 -0.624 0.715 0.110 0.240 RESID 67 (S): 1.205 -0.257 ----- 0.928 -1.022 0.110 RESID 68 (P): ----- -0.139 0.798 0.785 1.270 ----- RESID 69 (S): -3.363 -0.254 0.979 2.565 -1.977 0.455 RESID 70 (I): -1.786 -0.123 1.103 2.329 -0.559 -0.452 RESID 71 (G): 0.001 ----- -0.730 0.309 ----- -0.206 RESID 72 (E): 0.002 -0.188 0.154 1.442 -0.235 0.244 RESID 73 (Y): -4.975 -0.083 2.403 0.970 0.285 0.179 RESID 74 (L): 2.256 0.278 -0.885 0.823 -0.068 0.151 RESID 75 (L): -0.303 -0.089 0.386 0.537 0.057 0.794 RESID 76 (F): -1.498 -0.021 -0.718 0.320 0.651 -0.171 RESID 77 (T): 0.094 -0.187 -0.530 1.447 ----- -0.144 RESID 78 (M): -1.522 0.130 1.496 -1.112 -0.806 0.846 RESID 79 (I): 2.773 -0.236 -1.676 2.031 1.099 0.035 RESID 80 (F): -1.763 -0.070 0.925 -0.060 -0.599 0.266 RESID 81 (V): 4.809 -0.144 0.566 0.880 0.490 0.103 RESID 82 (T): -2.091 -0.379 -0.317 1.613 -0.387 0.524 RESID 83 (L): -0.883 -0.082 -0.500 0.779 0.555 0.878 RESID 84 (S): -1.210 0.031 0.371 0.868 0.115 0.243 RESID 85 (I): 2.591 -0.159 -0.299 0.690 -0.045 0.318 RESID 86 (V): -1.912 -0.283 -0.246 0.901 -0.589 0.825 RESID 87 (I): -2.616 -0.441 -1.083 2.115 1.080 -0.201 RESID 88 (T): -0.961 -0.469 -1.164 1.485 -0.290 -0.715 RESID 89 (V): -1.092 -0.226 -0.090 0.832 0.471 0.827 RESID 90 (F): -3.836 0.216 -0.289 -0.801 0.559 0.368 RESID 91 (V): -2.466 0.119 -0.497 -0.694 -0.130 0.574 RESID 92 (L): -0.831 0.002 -1.213 -0.739 -0.359 0.243 RESID 93 (N): 0.217 0.069 -0.854 -1.334 -0.151 -0.091 RESID 94 (V): 0.080 0.030 1.198 -0.944 0.547 -0.274 RESID 95 (H): -3.916 -0.153 0.817 -0.049 -0.654 -0.437 RESID 96 (H): 3.848 -0.249 ----- -0.079 -1.702 0.199 RESID 97 (R): -3.871 -0.311 0.422 0.243 0.919 -0.566 RESID 98 (S): 0.189 -0.253 ----- -0.055 -0.315 0.078 RESID 99 (P): ----- 0.101 0.129 0.000 0.142 ----- RESID 100 (E): 1.141 0.216 1.108 0.159 1.054 -0.258 RESID 101 (T): 6.388 0.210 0.601 -0.870 0.957 0.299 RESID 102 (H): 0.681 0.127 -0.965 -1.992 -1.236 -0.051 RESID 103 (T): 0.710 -0.175 0.715 0.331 1.059 0.172 RESID 104 (G): -0.121 ----- 1.688 -0.003 ----- 0.165 RESID 105 (G): 0.227 ----- -0.155 1.108 ----- -0.193 RESID 106 (G): -0.983 ----- 1.184 0.928 ----- 0.059 RESID 107 (G): 1.386 ----- 0.718 0.604 ----- 0.058 RESID 108 (G): -0.283 ----- -0.050 1.003 ----- 0.119 RESID 109 (I): 0.547 -0.014 -0.894 -0.562 -0.043 0.015 RESID 110 (D): 0.311 -0.387 -0.545 -0.960 1.140 -0.154 RESID 111 (R): -0.518 -0.239 -1.143 -0.057 0.291 -0.669 RESID 112 (I): -1.697 -0.308 -0.482 2.545 0.789 -0.020 RESID 113 (F): -3.772 -0.031 -0.212 -0.977 -0.417 -0.046 RESID 114 (L): 1.309 0.008 -0.017 0.315 0.761 -0.144 RESID 115 (W): -2.024 -0.013 0.304 1.116 -1.273 0.335 RESID 116 (M): -1.853 -0.170 -0.783 0.191 -0.857 0.729 RESID 117 (F): 0.979 -0.045 -0.305 -0.653 0.969 0.572 RESID 118 (I): 3.719 -0.570 -0.371 1.494 -0.241 0.527 RESID 119 (I): -2.633 -0.324 -0.057 0.714 -0.715 1.002 RESID 120 (V): 1.951 -0.262 0.204 1.799 0.073 0.483 RESID 121 (C): -1.998 -0.154 1.094 0.397 -0.837 0.449 RESID 122 (L): 1.545 -0.182 -0.519 0.565 0.596 0.814 RESID 123 (L): -1.408 -0.096 0.270 -0.440 1.111 0.832 RESID 124 (G): -0.268 ----- -2.228 -0.229 ----- 0.267 RESID 125 (T): -3.284 -0.148 -0.027 0.548 -0.512 0.340 RESID 126 (V): -2.155 -0.296 -0.787 -0.489 0.112 -0.302 RESID 127 (G): -2.583 ----- -2.150 0.129 ----- -0.328 RESID 128 (L): -3.440 -0.054 -0.283 0.070 0.663 -0.130 RESID 129 (F): -1.280 0.218 0.534 -1.220 0.289 0.333 RESID 130 (L): 1.131 0.290 ----- 0.024 ----- 0.752 RESID 131 (P): ----- -0.283 ----- 2.439 ----- ----- RESID 132 (P): ----- -0.125 -0.545 0.092 -0.613 ----- RESID 133 (W): -4.334 0.084 0.260 -2.233 -0.840 -0.656 RESID 134 (L): 3.284 -0.213 -1.155 1.236 1.096 -0.367 RESID 135 (A): -2.636 -0.072 -1.070 -1.189 -0.164 0.159 RESID 136 (G): 0.597 ----- -1.002 0.654 ----- -0.190 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 121 Average Difference: 0.694 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 130 Average Difference: 0.087 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 120 Average Difference: 0.185 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 129 Average Difference: -0.540 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 110 Average Difference: -0.074 +/- 0.724 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 121 Average Difference: -0.187 +/- 0.429 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.207 -0.580 RESID 5 (E): HA 4.208 4.208 4.435 -0.227 RESID 5 (E): C 176.581 176.581 175.135 1.446 RESID 5 (E): CA 57.045 57.045 56.381 0.664 RESID 5 (E): CB 30.038 30.038 29.949 0.089 RESID 5 (E): H 8.003 8.003 8.257 -0.254 RESID 6 (L): N 121.267 121.267 122.174 -0.907 RESID 6 (L): HA 4.425 4.425 4.696 -0.271 RESID 6 (L): CA 55.635 55.635 53.439 2.196 RESID 6 (L): CB 41.296 41.296 41.801 -0.505 RESID 6 (L): H 8.104 8.104 7.898 0.206 RESID 7 (P): HA 4.399 4.399 4.579 -0.180 RESID 7 (P): C 178.408 178.408 177.985 0.423 RESID 7 (P): CA 64.712 64.712 62.087 2.625 RESID 7 (P): CB 31.917 31.917 32.853 -0.936 RESID 8 (L): N 121.835 121.835 121.015 0.820 RESID 8 (L): HA 4.089 4.089 4.111 -0.022 RESID 8 (L): C 177.902 177.902 178.337 -0.435 RESID 8 (L): CA 58.105 58.105 57.646 0.459 RESID 8 (L): CB 41.607 41.607 41.187 0.420 RESID 8 (L): H 8.162 8.162 8.580 -0.418 RESID 9 (F): N 118.342 118.342 119.111 -0.769 RESID 9 (F): HA 4.189 4.189 4.162 0.027 RESID 9 (F): C 177.596 177.596 177.112 0.484 RESID 9 (F): CA 61.114 61.114 61.133 -0.019 RESID 9 (F): CB 38.727 38.727 38.195 0.532 RESID 9 (F): H 8.318 8.318 8.206 0.112 RESID 10 (Y): N 117.584 117.584 118.857 -1.273 RESID 10 (Y): HA 4.154 4.154 3.787 0.367 RESID 10 (Y): C 177.630 177.630 177.266 0.364 RESID 10 (Y): CA 61.036 61.036 59.768 1.268 RESID 10 (Y): CB 38.660 38.660 38.102 0.558 RESID 10 (Y): H 8.105 8.105 8.393 -0.288 RESID 11 (T): N 115.563 115.563 116.518 -0.955 RESID 11 (T): HA 3.871 3.871 3.826 0.045 RESID 11 (T): C 175.955 175.955 176.517 -0.562 RESID 11 (T): CA 67.290 67.290 66.530 0.760 RESID 11 (T): CB 68.201 68.201 68.639 -0.438 RESID 11 (T): H 7.915 7.915 7.632 0.283 RESID 12 (I): N 119.727 119.727 119.893 -0.166 RESID 12 (I): HA 3.699 3.699 3.887 -0.188 RESID 12 (I): C 175.773 175.773 177.282 -1.509 RESID 12 (I): CA 64.699 64.699 62.441 2.258 RESID 12 (I): CB 38.096 38.096 36.896 1.200 RESID 12 (I): H 8.186 8.186 7.863 0.323 RESID 13 (N): N 114.190 114.190 118.446 -4.256 RESID 13 (N): HA 4.422 4.422 4.545 -0.123 RESID 13 (N): C 174.786 174.786 176.595 -1.809 RESID 13 (N): CA 55.555 55.555 55.382 0.173 RESID 13 (N): CB 39.358 39.358 38.756 0.602 RESID 13 (N): H 7.601 7.601 7.339 0.262 RESID 14 (L): N 115.031 115.031 118.799 -3.768 RESID 14 (L): HA 4.196 4.196 3.970 0.226 RESID 14 (L): C 177.540 177.540 177.917 -0.377 RESID 14 (L): CA 56.407 56.407 56.333 0.074 RESID 14 (L): CB 41.842 41.842 42.166 -0.324 RESID 14 (L): H 7.390 7.390 7.292 0.098 RESID 15 (I): N 118.223 118.223 120.502 -2.279 RESID 15 (I): HA 3.613 3.613 3.721 -0.108 RESID 15 (I): CA 65.720 65.720 62.510 3.210 RESID 15 (I): CB 37.612 37.612 38.240 -0.628 RESID 15 (I): H 8.123 8.123 7.358 0.765 RESID 17 (P): HA 4.069 4.069 4.284 -0.215 RESID 17 (P): C 177.721 177.721 178.511 -0.790 RESID 17 (P): CA 66.761 66.761 65.530 1.231 RESID 17 (P): CB 30.742 30.742 30.771 -0.029 RESID 18 (C): N 113.538 113.538 117.289 -3.751 RESID 18 (C): HA 4.008 4.008 3.976 0.032 RESID 18 (C): C 177.683 177.683 176.964 0.719 RESID 18 (C): CA 64.500 64.500 63.728 0.772 RESID 18 (C): CB 26.873 26.873 27.523 -0.650 RESID 18 (C): H 7.410 7.410 7.335 0.075 RESID 19 (L): N 122.545 122.545 119.055 3.490 RESID 19 (L): HA 3.999 3.999 4.145 -0.146 RESID 19 (L): C 178.608 178.608 178.715 -0.107 RESID 19 (L): CA 58.421 58.421 57.262 1.159 RESID 19 (L): CB 41.844 41.844 41.343 0.501 RESID 19 (L): H 8.635 8.635 7.448 1.187 RESID 20 (L): N 119.404 119.404 121.008 -1.604 RESID 20 (L): HA 4.006 4.006 3.949 0.057 RESID 20 (L): C 178.540 178.540 179.187 -0.647 RESID 20 (L): CA 58.799 58.799 58.684 0.116 RESID 20 (L): CB 41.999 41.999 41.827 0.172 RESID 20 (L): H 8.392 8.392 7.544 0.848 RESID 21 (I): N 117.335 117.335 114.548 2.787 RESID 21 (I): HA 3.651 3.651 3.813 -0.162 RESID 21 (I): C 177.249 177.249 177.711 -0.462 RESID 21 (I): CA 65.261 65.261 64.952 0.309 RESID 21 (I): CB 37.960 37.960 37.278 0.682 RESID 21 (I): H 8.403 8.403 8.456 -0.053 RESID 22 (S): N 116.385 116.385 118.405 -2.020 RESID 22 (S): HA 4.056 4.056 4.268 -0.212 RESID 22 (S): C 176.813 176.813 176.720 0.093 RESID 22 (S): CA 63.866 63.866 62.196 1.670 RESID 22 (S): CB 62.898 62.898 62.631 0.267 RESID 22 (S): H 8.271 8.271 7.565 0.706 RESID 23 (C): N 119.001 119.001 120.580 -1.579 RESID 23 (C): HA 3.990 3.990 4.111 -0.121 RESID 23 (C): C 177.594 177.594 176.498 1.096 RESID 23 (C): CA 64.429 64.429 62.919 1.510 RESID 23 (C): CB 26.940 26.940 26.815 0.125 RESID 23 (C): H 8.161 8.161 8.620 -0.459 RESID 24 (L): N 117.814 117.814 120.542 -2.728 RESID 24 (L): HA 3.977 3.977 3.814 0.163 RESID 24 (L): C 177.944 177.944 178.205 -0.261 RESID 24 (L): CA 58.287 58.287 58.693 -0.406 RESID 24 (L): CB 41.903 41.903 41.951 -0.048 RESID 24 (L): H 8.106 8.106 7.619 0.487 RESID 25 (T): N 115.670 115.670 114.743 0.927 RESID 25 (T): HA 3.687 3.687 3.950 -0.263 RESID 25 (T): C 175.845 175.845 176.848 -1.003 RESID 25 (T): CA 68.306 68.306 67.006 1.300 RESID 25 (T): H 7.924 7.924 7.528 0.396 RESID 26 (V): N 118.809 118.809 121.355 -2.546 RESID 26 (V): HA 3.515 3.515 3.691 -0.176 RESID 26 (V): C 177.530 177.530 177.596 -0.066 RESID 26 (V): CA 67.281 67.281 66.229 1.052 RESID 26 (V): CB 31.724 31.724 31.029 0.695 RESID 26 (V): H 7.764 7.764 7.286 0.478 RESID 27 (L): N 117.958 117.958 121.527 -3.569 RESID 27 (L): HA 4.036 4.036 4.016 0.020 RESID 27 (L): C 178.163 178.163 179.588 -1.425 RESID 27 (L): CA 58.509 58.509 58.478 0.031 RESID 27 (L): CB 41.919 41.919 40.916 1.003 RESID 27 (L): H 7.912 7.912 8.316 -0.404 RESID 28 (V): N 114.472 114.472 117.794 -3.322 RESID 28 (V): HA 3.535 3.535 3.669 -0.134 RESID 28 (V): C 176.871 176.871 178.642 -1.771 RESID 28 (V): CA 65.977 65.977 66.461 -0.484 RESID 28 (V): CB 31.934 31.934 31.161 0.773 RESID 28 (V): H 7.892 7.892 7.514 0.378 RESID 29 (F): N 115.206 115.206 118.929 -3.723 RESID 29 (F): HA 4.203 4.203 4.105 0.098 RESID 29 (F): C 176.614 176.614 177.710 -1.096 RESID 29 (F): CA 60.964 60.964 61.835 -0.871 RESID 29 (F): CB 39.752 39.752 38.933 0.819 RESID 29 (F): H 7.748 7.748 7.573 0.175 RESID 30 (Y): N 115.975 115.975 117.948 -1.973 RESID 30 (Y): HA 4.322 4.322 4.373 -0.051 RESID 30 (Y): C 175.553 175.553 175.510 0.043 RESID 30 (Y): CA 59.598 59.598 59.962 -0.363 RESID 30 (Y): CB 39.763 39.763 39.655 0.108 RESID 30 (Y): H 7.985 7.985 7.995 -0.010 RESID 31 (L): N 120.780 120.780 121.311 -0.531 RESID 31 (L): HA 4.427 4.427 4.780 -0.353 RESID 31 (L): CA 54.665 54.665 51.308 3.357 RESID 31 (L): CB 42.388 42.388 43.635 -1.247 RESID 31 (L): H 7.643 7.643 7.682 -0.039 RESID 34 (E): C 176.271 176.271 175.165 1.106 RESID 34 (E): CA 57.590 57.590 57.593 -0.003 RESID 35 (C): N 116.430 116.430 117.825 -1.395 RESID 35 (C): HA 4.367 4.367 4.558 -0.191 RESID 35 (C): C 175.198 175.198 175.101 0.097 RESID 35 (C): CA 60.293 60.293 58.961 1.332 RESID 35 (C): CB 28.130 28.130 28.390 -0.260 RESID 35 (C): H 7.970 7.970 8.466 -0.496 RESID 36 (G): N 108.315 108.315 108.174 0.141 RESID 36 (G): C 174.610 174.610 174.354 0.256 RESID 36 (G): CA 46.004 46.004 44.849 1.155 RESID 36 (G): H 8.120 8.120 7.842 0.278 RESID 37 (E): N 121.347 121.347 121.467 -0.120 RESID 37 (E): HA 4.047 4.047 3.935 0.112 RESID 37 (E): C 177.338 177.338 177.692 -0.354 RESID 37 (E): CA 58.507 58.507 59.306 -0.799 RESID 37 (E): CB 29.570 29.570 29.637 -0.067 RESID 37 (E): H 8.423 8.423 8.448 -0.025 RESID 38 (K): N 123.788 123.788 118.843 4.945 RESID 38 (K): HA 4.196 4.196 4.188 0.008 RESID 38 (K): C 177.976 177.976 179.102 -1.126 RESID 38 (K): CA 58.273 58.273 58.963 -0.690 RESID 38 (K): CB 31.649 31.649 31.770 -0.121 RESID 38 (K): H 8.211 8.211 8.406 -0.195 RESID 39 (I): N 115.675 115.675 120.144 -4.469 RESID 39 (I): HA 3.608 3.608 3.767 -0.159 RESID 39 (I): C 177.204 177.204 178.020 -0.816 RESID 39 (I): CA 65.501 65.501 65.272 0.229 RESID 39 (I): H 7.933 7.933 7.330 0.603 RESID 40 (T): N 117.411 117.411 115.678 1.733 RESID 40 (T): HA 3.844 3.844 3.984 -0.140 RESID 40 (T): C 175.983 175.983 176.597 -0.614 RESID 40 (T): CA 67.360 67.360 66.280 1.080 RESID 40 (T): H 8.362 8.362 7.772 0.590 RESID 41 (L): N 123.059 123.059 122.671 0.388 RESID 41 (L): HA 4.016 4.016 4.089 -0.073 RESID 41 (L): C 178.914 178.914 177.863 1.051 RESID 41 (L): CA 58.366 58.366 58.383 -0.016 RESID 41 (L): CB 42.050 42.050 41.884 0.166 RESID 41 (L): H 8.282 8.282 7.547 0.735 RESID 42 (C): N 118.762 118.762 117.821 0.941 RESID 42 (C): HA 3.936 3.936 3.996 -0.060 RESID 42 (C): C 176.607 176.607 176.750 -0.143 RESID 42 (C): CA 64.317 64.317 63.437 0.880 RESID 42 (C): CB 26.919 26.919 27.310 -0.391 RESID 42 (C): H 8.195 8.195 7.696 0.499 RESID 43 (I): N 117.589 117.589 120.393 -2.804 RESID 43 (I): HA 3.607 3.607 3.631 -0.024 RESID 43 (I): C 177.323 177.323 177.736 -0.413 RESID 43 (I): CA 65.249 65.249 65.168 0.080 RESID 43 (I): CB 38.038 38.038 37.588 0.450 RESID 43 (I): H 8.428 8.428 7.616 0.812 RESID 44 (S): N 115.950 115.950 116.287 -0.337 RESID 44 (S): HA 4.012 4.012 4.107 -0.095 RESID 44 (S): C 176.965 176.965 176.575 0.390 RESID 44 (S): CA 63.575 63.575 62.719 0.856 RESID 44 (S): H 7.984 7.984 7.719 0.265 RESID 45 (V): N 123.544 123.544 119.153 4.391 RESID 45 (V): HA 3.548 3.548 3.755 -0.207 RESID 45 (V): C 177.139 177.139 177.591 -0.452 RESID 45 (V): CA 67.233 67.233 66.021 1.212 RESID 45 (V): CB 31.642 31.642 31.379 0.263 RESID 45 (V): H 8.280 8.280 7.648 0.632 RESID 46 (L): N 119.883 119.883 120.067 -0.184 RESID 46 (L): HA 3.943 3.943 4.101 -0.158 RESID 46 (L): C 180.125 180.125 179.089 1.036 RESID 46 (L): CA 58.600 58.600 57.283 1.317 RESID 46 (L): CB 42.012 42.012 40.533 1.479 RESID 46 (L): H 8.117 8.117 7.428 0.689 RESID 47 (L): N 120.193 120.193 120.756 -0.563 RESID 47 (L): HA 4.004 4.004 3.876 0.128 RESID 47 (L): C 178.370 178.370 178.880 -0.510 RESID 47 (L): CA 58.426 58.426 58.771 -0.345 RESID 47 (L): CB 42.055 42.055 41.775 0.280 RESID 47 (L): H 8.933 8.933 8.225 0.708 RESID 48 (S): N 115.861 115.861 114.082 1.779 RESID 48 (S): HA 4.013 4.013 4.251 -0.238 RESID 48 (S): C 175.642 175.642 176.766 -1.124 RESID 48 (S): CA 63.571 63.571 61.479 2.092 RESID 48 (S): CB 62.879 62.879 63.291 -0.412 RESID 48 (S): H 7.996 7.996 7.650 0.346 RESID 49 (L): N 120.673 120.673 123.107 -2.434 RESID 49 (L): HA 4.035 4.035 4.282 -0.247 RESID 49 (L): C 178.229 178.229 178.299 -0.070 RESID 49 (L): CA 58.283 58.283 57.948 0.335 RESID 49 (L): CB 41.946 41.946 41.974 -0.028 RESID 49 (L): H 8.352 8.352 8.011 0.341 RESID 50 (T): N 115.582 115.582 115.199 0.383 RESID 50 (T): HA 3.672 3.672 3.994 -0.322 RESID 50 (T): C 175.877 175.877 176.446 -0.569 RESID 50 (T): CA 68.628 68.628 66.624 2.003 RESID 50 (T): H 7.937 7.937 8.149 -0.212 RESID 51 (V): N 119.774 119.774 122.227 -2.453 RESID 51 (V): HA 3.498 3.498 3.816 -0.318 RESID 51 (V): C 177.162 177.162 177.360 -0.198 RESID 51 (V): CA 67.585 67.585 66.460 1.125 RESID 51 (V): CB 31.521 31.521 31.695 -0.174 RESID 51 (V): H 8.115 8.115 7.588 0.527 RESID 52 (F): N 118.808 118.808 120.532 -1.724 RESID 52 (F): HA 4.122 4.122 4.340 -0.218 RESID 52 (F): C 176.697 176.697 176.812 -0.115 RESID 52 (F): CA 61.771 61.771 60.387 1.384 RESID 52 (F): CB 39.262 39.262 39.185 0.077 RESID 52 (F): H 8.256 8.256 8.328 -0.072 RESID 53 (L): N 117.267 117.267 121.154 -3.887 RESID 53 (L): HA 3.893 3.893 3.530 0.363 RESID 53 (L): C 179.319 179.319 177.866 1.453 RESID 53 (L): CA 57.985 57.985 57.785 0.200 RESID 53 (L): CB 41.827 41.827 41.352 0.475 RESID 53 (L): H 8.443 8.443 7.714 0.729 RESID 54 (L): N 119.762 119.762 118.933 0.829 RESID 54 (L): HA 4.054 4.054 4.028 0.026 RESID 54 (L): C 178.827 178.827 178.934 -0.107 RESID 54 (L): CA 58.105 58.105 57.904 0.202 RESID 54 (L): CB 41.947 41.947 41.946 0.001 RESID 54 (L): H 8.205 8.205 7.348 0.857 RESID 55 (L): N 118.585 118.585 118.962 -0.377 RESID 55 (L): HA 4.077 4.077 4.196 -0.119 RESID 55 (L): C 178.909 178.909 178.804 0.105 RESID 55 (L): CA 58.108 58.108 58.328 -0.220 RESID 55 (L): CB 41.979 41.979 42.042 -0.063 RESID 55 (L): H 8.179 8.179 7.544 0.635 RESID 56 (I): N 116.079 116.079 116.215 -0.136 RESID 56 (I): HA 3.729 3.729 4.015 -0.286 RESID 56 (I): C 176.988 176.988 176.935 0.053 RESID 56 (I): CA 64.257 64.257 62.883 1.374 RESID 56 (I): CB 37.417 37.417 37.030 0.387 RESID 56 (I): H 8.040 8.040 7.221 0.819 RESID 57 (T): N 110.105 110.105 109.103 1.002 RESID 57 (T): HA 4.015 4.015 4.202 -0.187 RESID 57 (T): C 175.435 175.435 175.927 -0.492 RESID 57 (T): CA 65.067 65.067 64.445 0.622 RESID 57 (T): CB 69.179 69.179 68.962 0.217 RESID 57 (T): H 7.655 7.655 7.204 0.451 RESID 58 (E): N 117.313 117.313 121.282 -3.969 RESID 58 (E): HA 4.333 4.333 4.260 0.073 RESID 58 (E): C 176.940 176.940 178.160 -1.220 RESID 58 (E): CA 57.068 57.068 57.676 -0.608 RESID 58 (E): CB 29.396 29.396 29.738 -0.341 RESID 58 (E): H 7.521 7.521 8.408 -0.887 RESID 59 (I): N 114.870 114.870 114.193 0.677 RESID 59 (I): HA 4.089 4.089 4.115 -0.026 RESID 59 (I): C 175.456 175.456 176.039 -0.583 RESID 59 (I): CA 62.434 62.434 62.050 0.384 RESID 59 (I): CB 38.657 38.657 39.133 -0.476 RESID 59 (I): H 7.579 7.579 7.383 0.196 RESID 60 (I): N 119.354 119.354 118.507 0.847 RESID 60 (I): HA 4.304 4.304 3.947 0.357 RESID 60 (I): CA 59.617 59.617 61.514 -1.897 RESID 60 (I): CB 38.862 38.862 36.529 2.333 RESID 60 (I): H 7.629 7.629 7.560 0.069 RESID 61 (P): HA 4.400 4.400 4.373 0.027 RESID 61 (P): C 177.144 177.144 177.261 -0.117 RESID 61 (P): CA 63.808 63.808 64.160 -0.352 RESID 61 (P): CB 31.882 31.882 32.078 -0.196 RESID 62 (S): N 114.474 114.474 113.538 0.936 RESID 62 (S): HA 4.434 4.434 4.509 -0.075 RESID 62 (S): C 175.161 175.161 174.376 0.785 RESID 62 (S): CA 59.047 59.047 57.184 1.863 RESID 62 (S): CB 63.704 63.704 61.278 2.426 RESID 62 (S): H 8.186 8.186 8.030 0.156 RESID 63 (T): N 113.573 113.573 115.992 -2.419 RESID 63 (T): HA 4.319 4.319 4.372 -0.053 RESID 63 (T): C 174.834 174.834 173.705 1.129 RESID 63 (T): CA 62.377 62.377 62.616 -0.239 RESID 63 (T): CB 69.422 69.422 69.216 0.206 RESID 63 (T): H 7.963 7.963 7.783 0.180 RESID 64 (S): N 116.598 116.598 115.229 1.369 RESID 64 (S): HA 4.428 4.428 4.646 -0.218 RESID 64 (S): C 174.618 174.618 173.798 0.820 RESID 64 (S): CA 59.045 59.045 57.978 1.067 RESID 64 (S): CB 63.700 63.700 64.252 -0.552 RESID 64 (S): H 8.052 8.052 7.493 0.559 RESID 65 (S): N 116.673 116.673 117.836 -1.163 RESID 65 (S): HA 4.432 4.432 4.792 -0.360 RESID 65 (S): C 174.335 174.335 175.427 -1.092 RESID 65 (S): CA 58.927 58.927 57.735 1.192 RESID 65 (S): CB 63.621 63.621 63.167 0.454 RESID 65 (S): H 8.114 8.114 8.707 -0.593 RESID 66 (V): N 119.054 119.054 116.558 2.496 RESID 66 (V): HA 4.170 4.170 4.095 0.075 RESID 66 (V): C 175.278 175.278 176.151 -0.873 RESID 66 (V): CA 62.062 62.062 63.462 -1.400 RESID 66 (V): CB 32.629 32.629 32.246 0.383 RESID 66 (V): H 7.740 7.740 7.719 0.021 RESID 67 (S): N 118.882 118.882 114.557 4.325 RESID 67 (S): HA 4.704 4.704 4.770 -0.066 RESID 67 (S): CA 56.715 56.715 56.209 0.506 RESID 67 (S): CB 63.624 63.624 64.817 -1.193 RESID 67 (S): H 8.060 8.060 7.477 0.583 RESID 68 (P): HA 4.400 4.400 4.455 -0.055 RESID 68 (P): C 176.925 176.925 176.632 0.293 RESID 68 (P): CA 63.748 63.748 63.393 0.355 RESID 68 (P): CB 32.005 32.005 31.989 0.016 RESID 69 (S): N 114.930 114.930 112.204 2.726 RESID 69 (S): HA 4.422 4.422 4.152 0.270 RESID 69 (S): C 175.617 175.617 175.792 -0.175 RESID 69 (S): CA 58.697 58.697 59.411 -0.714 RESID 69 (S): CB 63.804 63.804 63.880 -0.076 RESID 69 (S): H 8.205 8.205 7.829 0.376 RESID 70 (I): N 120.840 120.840 122.015 -1.175 RESID 70 (I): HA 3.992 3.992 4.149 -0.157 RESID 70 (I): C 177.524 177.524 176.828 0.696 RESID 70 (I): CA 64.335 64.335 62.652 1.683 RESID 70 (I): CB 37.460 37.460 37.784 -0.324 RESID 70 (I): H 8.283 8.283 8.794 -0.511 RESID 71 (G): N 107.823 107.823 108.227 -0.404 RESID 71 (G): C 175.296 175.296 176.388 -1.092 RESID 71 (G): CA 47.455 47.455 47.352 0.103 RESID 71 (G): H 8.557 8.557 8.821 -0.264 RESID 72 (E): N 120.835 120.835 120.664 0.171 RESID 72 (E): HA 3.847 3.847 4.257 -0.410 RESID 72 (E): C 178.198 178.198 178.398 -0.200 RESID 72 (E): CA 60.117 60.117 58.258 1.859 RESID 72 (E): CB 29.393 29.393 29.458 -0.065 RESID 72 (E): H 7.922 7.922 7.829 0.093 RESID 73 (Y): N 117.375 117.375 122.136 -4.761 RESID 73 (Y): HA 4.162 4.162 4.610 -0.448 RESID 73 (Y): C 179.912 179.912 177.672 2.240 RESID 73 (Y): CA 62.155 62.155 61.408 0.747 RESID 73 (Y): CB 38.766 38.766 38.774 -0.008 RESID 73 (Y): H 8.062 8.062 7.884 0.178 RESID 74 (L): N 121.493 121.493 118.808 2.685 RESID 74 (L): HA 4.049 4.049 3.798 0.251 RESID 74 (L): C 178.063 178.063 178.261 -0.198 RESID 74 (L): CA 58.495 58.495 56.543 1.952 RESID 74 (L): CB 41.847 41.847 42.061 -0.214 RESID 74 (L): H 8.552 8.552 8.830 -0.278 RESID 75 (L): N 120.375 120.375 122.297 -1.922 RESID 75 (L): HA 4.040 4.040 3.983 0.057 RESID 75 (L): C 178.515 178.515 177.648 0.867 RESID 75 (L): CA 58.638 58.638 58.454 0.184 RESID 75 (L): CB 42.039 42.039 42.054 -0.015 RESID 75 (L): H 8.276 8.276 7.575 0.701 RESID 76 (F): N 116.626 116.626 115.895 0.731 RESID 76 (F): HA 4.079 4.079 4.267 -0.188 RESID 76 (F): C 177.399 177.399 177.100 0.299 RESID 76 (F): CA 61.734 61.734 60.102 1.631 RESID 76 (F): CB 38.741 38.741 38.047 0.694 RESID 76 (F): H 8.454 8.454 7.958 0.496 RESID 77 (T): N 116.080 116.080 117.414 -1.334 RESID 77 (T): HA 3.687 3.687 3.058 0.629 RESID 77 (T): C 176.018 176.018 176.284 -0.266 RESID 77 (T): CA 68.640 68.640 66.472 2.168 RESID 77 (T): H 8.224 8.224 7.062 1.162 RESID 78 (M): N 119.394 119.394 120.191 -0.797 RESID 78 (M): HA 4.129 4.129 3.985 0.144 RESID 78 (M): C 179.608 179.608 178.852 0.756 RESID 78 (M): CA 58.831 58.831 59.572 -0.741 RESID 78 (M): CB 31.590 31.590 32.459 -0.869 RESID 78 (M): H 8.372 8.372 7.755 0.617 RESID 79 (I): N 121.819 121.819 119.181 2.638 RESID 79 (I): HA 3.550 3.550 3.672 -0.122 RESID 79 (I): C 176.426 176.426 177.553 -1.127 RESID 79 (I): CA 65.876 65.876 64.829 1.048 RESID 79 (I): CB 37.673 37.673 37.849 -0.176 RESID 79 (I): H 8.391 8.391 7.406 0.985 RESID 80 (F): N 119.916 119.916 120.755 -0.839 RESID 80 (F): HA 4.053 4.053 4.073 -0.020 RESID 80 (F): C 178.568 178.568 177.223 1.345 RESID 80 (F): CA 62.307 62.307 62.072 0.235 RESID 80 (F): CB 38.774 38.774 39.543 -0.769 RESID 80 (F): H 8.479 8.479 7.791 0.688 RESID 81 (V): N 120.191 120.191 115.099 5.092 RESID 81 (V): HA 3.453 3.453 3.477 -0.024 RESID 81 (V): C 178.225 178.225 177.559 0.666 RESID 81 (V): CA 67.408 67.408 66.338 1.070 RESID 81 (V): CB 31.556 31.556 31.089 0.467 RESID 81 (V): H 8.928 8.928 8.721 0.207 RESID 82 (T): N 115.930 115.930 117.671 -1.741 RESID 82 (T): HA 3.636 3.636 3.919 -0.283 RESID 82 (T): C 176.420 176.420 176.645 -0.225 RESID 82 (T): CA 68.570 68.570 66.795 1.775 RESID 82 (T): CB 68.202 68.202 68.699 -0.497 RESID 82 (T): H 7.969 7.969 7.326 0.643 RESID 83 (L): N 119.780 119.780 120.491 -0.711 RESID 83 (L): HA 3.847 3.847 3.890 -0.043 RESID 83 (L): C 178.214 178.214 178.624 -0.410 RESID 83 (L): CA 58.237 58.237 57.470 0.767 RESID 83 (L): CB 41.791 41.791 41.300 0.491 RESID 83 (L): H 8.483 8.483 7.341 1.142 RESID 84 (S): N 114.559 114.559 115.720 -1.161 RESID 84 (S): HA 4.099 4.099 4.100 -0.001 RESID 84 (S): C 176.799 176.799 176.467 0.332 RESID 84 (S): CA 63.609 63.609 62.184 1.425 RESID 84 (S): CB 63.110 63.110 62.902 0.208 RESID 84 (S): H 8.023 8.023 7.537 0.486 RESID 85 (I): N 123.962 123.962 121.211 2.751 RESID 85 (I): HA 3.604 3.604 3.838 -0.234 RESID 85 (I): C 177.487 177.487 177.877 -0.390 RESID 85 (I): CA 65.759 65.759 65.131 0.628 RESID 85 (I): CB 37.887 37.887 37.875 0.012 RESID 85 (I): H 8.054 8.054 7.911 0.143 RESID 86 (V): N 118.744 118.744 120.784 -2.040 RESID 86 (V): HA 3.519 3.519 3.803 -0.284 RESID 86 (V): C 177.557 177.557 177.904 -0.347 RESID 86 (V): CA 67.535 67.535 66.446 1.089 RESID 86 (V): CB 31.466 31.466 31.669 -0.203 RESID 86 (V): H 8.158 8.158 7.267 0.891 RESID 87 (I): N 117.206 117.206 119.545 -2.339 RESID 87 (I): HA 3.604 3.604 3.723 -0.119 RESID 87 (I): C 177.283 177.283 178.464 -1.181 RESID 87 (I): CA 65.676 65.676 63.735 1.941 RESID 87 (I): CB 37.589 37.589 36.501 1.088 RESID 87 (I): H 8.459 8.459 8.448 0.011 RESID 88 (T): N 116.158 116.158 116.753 -0.595 RESID 88 (T): HA 3.672 3.672 4.202 -0.529 RESID 88 (T): C 175.485 175.485 176.777 -1.292 RESID 88 (T): CA 68.549 68.549 67.472 1.077 RESID 88 (T): CB 68.127 68.127 68.948 -0.821 RESID 88 (T): H 7.776 7.776 8.353 -0.577 RESID 89 (V): N 117.985 117.985 121.161 -3.176 RESID 89 (V): HA 3.543 3.543 3.871 -0.328 RESID 89 (V): C 177.393 177.393 177.423 -0.030 RESID 89 (V): CA 66.590 66.590 64.945 1.645 RESID 89 (V): CB 31.778 31.778 31.512 0.266 RESID 89 (V): H 8.206 8.206 7.561 0.645 RESID 90 (F): N 116.709 116.709 120.324 -3.615 RESID 90 (F): HA 4.378 4.378 4.237 0.141 RESID 90 (F): C 177.305 177.305 177.837 -0.532 RESID 90 (F): CA 61.119 61.119 61.964 -0.845 RESID 90 (F): CB 39.385 39.385 38.568 0.817 RESID 90 (F): H 7.956 7.956 7.811 0.145 RESID 91 (V): N 116.565 116.565 118.912 -2.347 RESID 91 (V): HA 3.835 3.835 3.730 0.105 RESID 91 (V): C 176.927 176.927 176.839 0.088 RESID 91 (V): CA 65.347 65.347 65.886 -0.539 RESID 91 (V): CB 31.867 31.867 31.962 -0.095 RESID 91 (V): H 8.239 8.239 7.577 0.662 RESID 92 (L): N 117.443 117.443 116.953 0.490 RESID 92 (L): HA 4.194 4.194 4.291 -0.097 RESID 92 (L): C 177.180 177.180 177.910 -0.730 RESID 92 (L): CA 56.184 56.184 56.012 0.172 RESID 92 (L): CB 41.944 41.944 42.447 -0.503 RESID 92 (L): H 7.967 7.967 7.599 0.368 RESID 93 (N): N 116.705 116.705 116.714 -0.009 RESID 93 (N): HA 4.647 4.647 4.548 0.099 RESID 93 (N): C 175.129 175.129 175.722 -0.593 RESID 93 (N): CA 53.854 53.854 55.330 -1.476 RESID 93 (N): CB 39.395 39.395 39.364 0.031 RESID 93 (N): H 7.683 7.683 7.826 -0.143 RESID 94 (V): N 118.224 118.224 119.103 -0.879 RESID 94 (V): HA 3.961 3.961 4.232 -0.271 RESID 94 (V): C 175.600 175.600 174.390 1.210 RESID 94 (V): CA 62.825 62.825 60.911 1.914 RESID 94 (V): CB 32.214 32.214 33.482 -1.268 RESID 94 (V): H 7.627 7.627 7.424 0.203 RESID 95 (H): N 120.999 120.999 122.280 -1.281 RESID 95 (H): HA 4.593 4.593 4.936 -0.343 RESID 95 (H): C 174.146 174.146 173.970 0.176 RESID 95 (H): CA 55.666 55.666 55.227 0.439 RESID 95 (H): CB 29.736 29.736 29.548 0.188 RESID 95 (H): H 8.263 8.263 8.397 -0.134 RESID 96 (H): N 122.740 122.740 119.530 3.210 RESID 96 (H): HA 4.633 4.633 4.494 0.139 RESID 96 (H): CA 55.895 55.895 56.725 -0.830 RESID 96 (H): CB 29.750 29.750 30.531 -0.781 RESID 96 (H): H 8.298 8.298 7.976 0.322 RESID 97 (R): N 118.503 118.503 121.278 -2.775 RESID 97 (R): HA 4.312 4.312 4.586 -0.274 RESID 97 (R): C 175.776 175.776 174.940 0.836 RESID 97 (R): CA 56.225 56.225 55.393 0.832 RESID 97 (R): CB 30.912 30.912 29.429 1.483 RESID 97 (R): H 8.250 8.250 8.406 -0.156 RESID 98 (S): N 118.482 118.482 116.764 1.718 RESID 98 (S): HA 4.722 4.722 4.946 -0.224 RESID 98 (S): CA 56.547 56.547 55.875 0.672 RESID 98 (S): CB 63.624 63.624 63.944 -0.320 RESID 98 (S): H 8.254 8.254 7.643 0.611 RESID 99 (P): HA 4.403 4.403 4.430 -0.027 RESID 99 (P): C 176.899 176.899 176.633 0.266 RESID 99 (P): CA 63.701 63.701 64.111 -0.410 RESID 99 (P): CB 31.949 31.949 32.078 -0.129 RESID 100 (E): N 120.187 120.187 118.204 1.983 RESID 100 (E): HA 4.288 4.288 4.018 0.270 RESID 100 (E): C 176.593 176.593 175.328 1.265 RESID 100 (E): CA 56.722 56.722 56.710 0.012 RESID 100 (E): CB 29.999 29.999 29.139 0.860 RESID 100 (E): H 8.401 8.401 8.765 -0.364 RESID 101 (T): N 113.968 113.968 111.256 2.712 RESID 101 (T): HA 4.286 4.286 4.554 -0.268 RESID 101 (T): C 174.525 174.525 174.584 -0.059 RESID 101 (T): CA 61.956 61.956 61.309 0.647 RESID 101 (T): CB 69.697 69.697 70.070 -0.373 RESID 101 (T): H 7.945 7.945 7.902 0.043 RESID 102 (H): N 120.322 120.322 117.170 3.152 RESID 102 (H): HA 4.741 4.741 4.781 -0.040 RESID 102 (H): C 174.783 174.783 174.904 -0.121 RESID 102 (H): CA 55.701 55.701 55.683 0.018 RESID 102 (H): CB 29.093 29.093 29.957 -0.864 RESID 102 (H): H 8.455 8.455 8.737 -0.282 RESID 103 (T): N 114.282 114.282 114.488 -0.206 RESID 103 (T): HA 4.352 4.352 4.536 -0.184 RESID 103 (T): C 175.104 175.104 175.198 -0.094 RESID 103 (T): CA 62.057 62.057 61.712 0.345 RESID 103 (T): CB 69.966 69.966 69.543 0.423 RESID 103 (T): H 8.069 8.069 7.523 0.546 RESID 104 (G): N 111.159 111.159 115.068 -3.909 RESID 104 (G): C 174.776 174.776 173.812 0.964 RESID 104 (G): CA 45.588 45.588 45.515 0.073 RESID 104 (G): H 8.393 8.393 8.530 -0.137 RESID 105 (G): N 108.657 108.657 107.292 1.365 RESID 105 (G): C 174.957 174.957 173.654 1.303 RESID 105 (G): CA 45.612 45.612 44.169 1.442 RESID 105 (G): H 8.275 8.275 8.047 0.228 RESID 106 (G): N 108.870 108.870 108.316 0.554 RESID 106 (G): C 174.877 174.877 173.788 1.089 RESID 106 (G): CA 45.665 45.665 45.588 0.077 RESID 106 (G): H 8.357 8.357 8.377 -0.020 RESID 107 (G): N 108.476 108.476 110.579 -2.103 RESID 107 (G): C 174.877 174.877 174.520 0.357 RESID 107 (G): CA 45.696 45.696 45.143 0.553 RESID 107 (G): H 8.330 8.330 8.346 -0.016 RESID 108 (G): N 108.486 108.486 112.167 -3.681 RESID 108 (G): C 175.345 175.345 175.200 0.145 RESID 108 (G): CA 45.763 45.763 45.968 -0.205 RESID 108 (G): H 8.328 8.328 8.662 -0.334 RESID 109 (I): N 120.433 120.433 118.342 2.091 RESID 109 (I): HA 3.968 3.968 3.902 0.066 RESID 109 (I): C 176.127 176.127 177.337 -1.210 RESID 109 (I): CA 62.735 62.735 63.380 -0.645 RESID 109 (I): CB 38.125 38.125 37.791 0.334 RESID 109 (I): H 8.192 8.192 8.120 0.072 RESID 110 (D): N 121.148 121.148 119.694 1.454 RESID 110 (D): HA 4.306 4.306 4.489 -0.183 RESID 110 (D): C 177.651 177.651 178.306 -0.655 RESID 110 (D): CA 56.776 56.776 58.009 -1.233 RESID 110 (D): CB 41.097 41.097 40.736 0.361 RESID 110 (D): H 8.427 8.427 8.733 -0.306 RESID 111 (R): N 119.228 119.228 118.108 1.120 RESID 111 (R): HA 3.996 3.996 4.199 -0.203 RESID 111 (R): C 177.786 177.786 178.734 -0.948 RESID 111 (R): CA 58.942 58.942 59.080 -0.138 RESID 111 (R): CB 30.196 30.196 29.822 0.374 RESID 111 (R): H 7.850 7.850 8.279 -0.429 RESID 112 (I): N 118.000 118.000 119.643 -1.643 RESID 112 (I): HA 3.813 3.813 4.104 -0.291 RESID 112 (I): C 177.496 177.496 177.960 -0.464 RESID 112 (I): CA 64.812 64.812 62.218 2.594 RESID 112 (I): CB 37.727 37.727 36.939 0.788 RESID 112 (I): H 7.764 7.764 7.730 0.034 RESID 113 (F): N 118.367 118.367 122.112 -3.745 RESID 113 (F): HA 4.255 4.255 4.260 -0.005 RESID 113 (F): C 177.218 177.218 177.406 -0.188 RESID 113 (F): CA 61.433 61.433 62.374 -0.941 RESID 113 (F): CB 38.807 38.807 39.185 -0.379 RESID 113 (F): H 7.963 7.963 8.022 -0.059 RESID 114 (L): N 118.921 118.921 117.192 1.729 RESID 114 (L): HA 3.997 3.997 3.899 0.098 RESID 114 (L): C 178.297 178.297 178.428 -0.131 RESID 114 (L): CA 58.611 58.611 58.156 0.455 RESID 114 (L): CB 41.952 41.952 41.259 0.693 RESID 114 (L): H 7.939 7.939 8.092 -0.153 RESID 115 (W): N 117.464 117.464 119.449 -1.985 RESID 115 (W): HA 4.374 4.374 4.370 0.004 RESID 115 (W): C 178.572 178.572 178.246 0.326 RESID 115 (W): CA 60.922 60.922 59.772 1.150 RESID 115 (W): CB 28.507 28.507 29.763 -1.256 RESID 115 (W): H 7.969 7.969 7.601 0.368 RESID 116 (M): N 117.069 117.069 118.921 -1.852 RESID 116 (M): HA 4.065 4.065 4.221 -0.156 RESID 116 (M): C 177.425 177.425 178.191 -0.766 RESID 116 (M): CA 59.289 59.289 59.095 0.194 RESID 116 (M): CB 31.692 31.692 32.529 -0.837 RESID 116 (M): H 8.465 8.465 7.713 0.752 RESID 117 (F): N 118.755 118.755 118.236 0.519 RESID 117 (F): HA 4.099 4.099 4.103 -0.004 RESID 117 (F): C 177.965 177.965 178.187 -0.222 RESID 117 (F): CA 61.708 61.708 62.265 -0.557 RESID 117 (F): CB 39.185 39.185 38.316 0.869 RESID 117 (F): H 8.418 8.418 7.854 0.564 RESID 118 (I): N 119.133 119.133 115.371 3.762 RESID 118 (I): HA 3.344 3.344 3.916 -0.572 RESID 118 (I): C 177.244 177.244 177.637 -0.393 RESID 118 (I): CA 65.825 65.825 64.304 1.521 RESID 118 (I): CB 37.548 37.548 37.775 -0.227 RESID 118 (I): H 8.266 8.266 7.722 0.544 RESID 119 (I): N 118.846 118.846 121.550 -2.704 RESID 119 (I): HA 3.572 3.572 3.948 -0.376 RESID 119 (I): C 177.523 177.523 177.440 0.083 RESID 119 (I): CA 65.889 65.889 65.233 0.656 RESID 119 (I): CB 37.564 37.564 38.257 -0.693 RESID 119 (I): H 8.308 8.308 7.299 1.009 RESID 120 (V): N 119.228 119.228 118.191 1.037 RESID 120 (V): HA 3.508 3.508 3.927 -0.419 RESID 120 (V): C 177.651 177.651 177.589 0.062 RESID 120 (V): CA 67.601 67.601 65.590 2.011 RESID 120 (V): CB 31.406 31.406 30.823 0.583 RESID 120 (V): H 8.399 8.399 7.999 0.400 RESID 121 (C): N 117.151 117.151 118.953 -1.802 RESID 121 (C): HA 3.903 3.903 4.215 -0.312 RESID 121 (C): C 177.719 177.719 176.496 1.223 RESID 121 (C): CA 64.298 64.298 62.885 1.413 RESID 121 (C): CB 26.677 26.677 26.424 0.253 RESID 121 (C): H 8.008 8.008 7.581 0.427 RESID 122 (L): N 121.402 121.402 119.080 2.322 RESID 122 (L): HA 3.983 3.983 4.224 -0.241 RESID 122 (L): C 178.282 178.282 179.294 -1.012 RESID 122 (L): CA 58.545 58.545 58.032 0.513 RESID 122 (L): CB 41.966 41.966 41.360 0.606 RESID 122 (L): H 8.417 8.417 7.657 0.760 RESID 123 (L): N 118.543 118.543 120.283 -1.740 RESID 123 (L): HA 3.920 3.920 4.053 -0.133 RESID 123 (L): C 179.028 179.028 178.854 0.174 RESID 123 (L): CA 58.117 58.117 58.497 -0.380 RESID 123 (L): CB 42.056 42.056 40.994 1.062 RESID 123 (L): H 8.590 8.590 7.835 0.755 RESID 124 (G): N 104.896 104.896 105.471 -0.575 RESID 124 (G): C 173.932 173.932 176.052 -2.120 RESID 124 (G): CA 47.227 47.227 47.671 -0.444 RESID 124 (G): H 8.601 8.601 8.365 0.236 RESID 125 (T): N 115.403 115.403 119.013 -3.610 RESID 125 (T): HA 3.686 3.686 4.022 -0.336 RESID 125 (T): C 176.407 176.407 176.684 -0.277 RESID 125 (T): CA 67.565 67.565 66.933 0.632 RESID 125 (T): CB 68.143 68.143 68.565 -0.422 RESID 125 (T): H 7.734 7.734 7.558 0.176 RESID 126 (V): N 119.056 119.056 120.892 -1.836 RESID 126 (V): HA 3.539 3.539 3.747 -0.208 RESID 126 (V): C 177.628 177.628 177.783 -0.155 RESID 126 (V): CA 66.601 66.601 66.461 0.140 RESID 126 (V): CB 31.494 31.494 31.608 -0.114 RESID 126 (V): H 8.015 8.015 8.140 -0.125 RESID 127 (G): N 104.644 104.644 107.786 -3.142 RESID 127 (G): C 173.933 173.933 175.219 -1.286 RESID 127 (G): CA 47.281 47.281 46.878 0.403 RESID 127 (G): H 8.248 8.248 8.357 -0.109 RESID 128 (L): N 117.354 117.354 120.751 -3.397 RESID 128 (L): HA 4.012 4.012 4.178 -0.166 RESID 128 (L): C 177.443 177.443 177.938 -0.495 RESID 128 (L): CA 56.626 56.626 56.795 -0.169 RESID 128 (L): CB 42.260 42.260 41.699 0.561 RESID 128 (L): H 7.568 7.568 7.568 -0.000 RESID 129 (F): N 113.971 113.971 117.090 -3.119 RESID 129 (F): HA 4.458 4.458 4.210 0.248 RESID 129 (F): C 176.216 176.216 176.936 -0.720 RESID 129 (F): CA 58.385 58.385 61.279 -2.894 RESID 129 (F): CB 39.719 39.719 39.475 0.244 RESID 129 (F): H 7.639 7.639 7.590 0.049 RESID 130 (L): N 117.752 117.752 119.666 -1.914 RESID 130 (L): HA 4.433 4.433 4.656 -0.223 RESID 130 (L): CA 54.156 54.156 53.041 1.115 RESID 130 (L): H 8.099 8.099 7.709 0.390 RESID 131 (P): HA 4.450 4.450 4.627 -0.177 RESID 131 (P): CA 63.899 63.899 61.528 2.371 RESID 132 (P): HA 4.262 4.262 4.352 -0.090 RESID 132 (P): C 177.616 177.616 177.855 -0.239 RESID 132 (P): CA 64.980 64.980 63.100 1.880 RESID 132 (P): CB 31.625 31.625 32.651 -1.026 RESID 133 (W): N 115.508 115.508 117.043 -1.535 RESID 133 (W): HA 4.592 4.592 4.236 0.356 RESID 133 (W): C 176.842 176.842 175.432 1.410 RESID 133 (W): CA 57.283 57.283 60.003 -2.720 RESID 133 (W): CB 28.596 28.596 28.182 0.414 RESID 133 (W): H 7.311 7.311 8.321 -1.010 RESID 134 (L): N 119.570 119.570 119.467 0.103 RESID 134 (L): HA 4.177 4.177 4.523 -0.346 RESID 134 (L): C 175.768 175.768 177.777 -2.009 RESID 134 (L): CA 55.621 55.621 54.759 0.862 RESID 134 (L): CB 42.648 42.648 41.636 1.012 RESID 134 (L): H 7.453 7.453 8.013 -0.560 RESID 135 (A): N 119.004 119.004 120.939 -1.935 RESID 135 (A): HA 4.223 4.223 4.309 -0.086 RESID 135 (A): C 177.170 177.170 177.058 0.112 RESID 135 (A): CA 52.456 52.456 52.991 -0.535 RESID 135 (A): CB 19.736 19.736 19.206 0.530 RESID 135 (A): H 7.541 7.541 7.838 -0.297 RESID 136 (G): N 105.879 105.879 105.851 0.028 RESID 136 (G): C 173.042 173.042 174.099 -1.057 RESID 136 (G): CA 45.693 45.693 44.778 0.915 RESID 136 (G): H 7.846 7.846 7.474 0.372 N HA C CA CB H RESID 6 (L): -0.907 -0.271 ----- 2.196 -0.505 0.206 RESID 7 (P): ----- -0.180 0.423 2.625 -0.936 ----- RESID 8 (L): 0.820 -0.022 -0.435 0.459 0.420 -0.418 RESID 9 (F): -0.769 0.027 0.484 -0.019 0.532 0.112 RESID 10 (Y): -1.273 0.367 0.364 1.268 0.558 -0.288 RESID 11 (T): -0.955 0.045 -0.562 0.760 -0.438 0.283 RESID 12 (I): -0.166 -0.188 -1.509 2.258 1.200 0.323 RESID 13 (N): -4.256 -0.123 -1.809 0.173 0.602 0.262 RESID 14 (L): -3.768 0.226 -0.377 0.074 -0.324 0.098 RESID 15 (I): -2.279 -0.108 ----- 3.210 -0.628 0.765 RESID 17 (P): ----- -0.215 -0.790 1.231 -0.029 ----- RESID 18 (C): -3.751 0.032 0.719 0.772 -0.650 0.075 RESID 19 (L): 3.490 -0.146 -0.107 1.159 0.501 1.187 RESID 20 (L): -1.604 0.057 -0.647 0.116 0.172 0.848 RESID 21 (I): 2.787 -0.162 -0.462 0.309 0.682 -0.053 RESID 22 (S): -2.020 -0.212 0.093 1.670 0.267 0.706 RESID 23 (C): -1.579 -0.121 1.096 1.510 0.125 -0.459 RESID 24 (L): -2.728 0.163 -0.261 -0.406 -0.048 0.487 RESID 25 (T): 0.927 -0.263 -1.003 1.300 ----- 0.396 RESID 26 (V): -2.546 -0.176 -0.066 1.052 0.695 0.478 RESID 27 (L): -3.569 0.020 -1.425 0.031 1.003 -0.404 RESID 28 (V): -3.322 -0.134 -1.771 -0.484 0.773 0.378 RESID 29 (F): -3.723 0.098 -1.096 -0.871 0.819 0.175 RESID 30 (Y): -1.973 -0.051 0.043 -0.363 0.108 -0.010 RESID 31 (L): -0.531 -0.353 ----- 3.357 -1.247 -0.039 RESID 34 (E): ----- ----- 1.106 -0.003 ----- ----- RESID 35 (C): -1.395 -0.191 0.097 1.332 -0.260 -0.496 RESID 36 (G): 0.141 ----- 0.256 1.155 ----- 0.278 RESID 37 (E): -0.120 0.112 -0.354 -0.799 -0.067 -0.025 RESID 38 (K): 4.945 0.008 -1.126 -0.690 -0.121 -0.195 RESID 39 (I): -4.469 -0.159 -0.816 0.229 ----- 0.603 RESID 40 (T): 1.733 -0.140 -0.614 1.080 ----- 0.590 RESID 41 (L): 0.388 -0.073 1.051 -0.016 0.166 0.735 RESID 42 (C): 0.941 -0.060 -0.143 0.880 -0.391 0.499 RESID 43 (I): -2.804 -0.024 -0.413 0.080 0.450 0.812 RESID 44 (S): -0.337 -0.095 0.390 0.856 ----- 0.265 RESID 45 (V): 4.391 -0.207 -0.452 1.212 0.263 0.632 RESID 46 (L): -0.184 -0.158 1.036 1.317 1.479 0.689 RESID 47 (L): -0.563 0.128 -0.510 -0.345 0.280 0.708 RESID 48 (S): 1.779 -0.238 -1.124 2.092 -0.412 0.346 RESID 49 (L): -2.434 -0.247 -0.070 0.335 -0.028 0.341 RESID 50 (T): 0.383 -0.322 -0.569 2.003 ----- -0.212 RESID 51 (V): -2.453 -0.318 -0.198 1.125 -0.174 0.527 RESID 52 (F): -1.724 -0.218 -0.115 1.384 0.077 -0.072 RESID 53 (L): -3.887 0.363 1.453 0.200 0.475 0.729 RESID 54 (L): 0.829 0.026 -0.107 0.202 0.001 0.857 RESID 55 (L): -0.377 -0.119 0.105 -0.220 -0.063 0.635 RESID 56 (I): -0.136 -0.286 0.053 1.374 0.387 0.819 RESID 57 (T): 1.002 -0.187 -0.492 0.622 0.217 0.451 RESID 58 (E): -3.969 0.073 -1.220 -0.608 -0.341 -0.887 RESID 59 (I): 0.677 -0.026 -0.583 0.384 -0.476 0.196 RESID 60 (I): 0.847 0.357 ----- -1.897 2.333 0.069 RESID 61 (P): ----- 0.027 -0.117 -0.352 -0.196 ----- RESID 62 (S): 0.936 -0.075 0.785 1.863 2.426 0.156 RESID 63 (T): -2.419 -0.053 1.129 -0.239 0.206 0.180 RESID 64 (S): 1.369 -0.218 0.820 1.067 -0.552 0.559 RESID 65 (S): -1.163 -0.360 -1.092 1.192 0.454 -0.593 RESID 66 (V): 2.496 0.075 -0.873 -1.400 0.383 0.021 RESID 67 (S): 4.325 -0.066 ----- 0.506 -1.193 0.583 RESID 68 (P): ----- -0.055 0.293 0.355 0.016 ----- RESID 69 (S): 2.726 0.270 -0.175 -0.714 -0.076 0.376 RESID 70 (I): -1.175 -0.157 0.696 1.683 -0.324 -0.511 RESID 71 (G): -0.404 ----- -1.092 0.103 ----- -0.264 RESID 72 (E): 0.171 -0.410 -0.200 1.859 -0.065 0.093 RESID 73 (Y): -4.761 -0.448 2.240 0.747 -0.008 0.178 RESID 74 (L): 2.685 0.251 -0.198 1.952 -0.214 -0.278 RESID 75 (L): -1.922 0.057 0.867 0.184 -0.015 0.701 RESID 76 (F): 0.731 -0.188 0.299 1.631 0.694 0.496 RESID 77 (T): -1.334 0.629 -0.266 2.168 ----- 1.162 RESID 78 (M): -0.797 0.144 0.756 -0.741 -0.869 0.617 RESID 79 (I): 2.638 -0.122 -1.127 1.048 -0.176 0.985 RESID 80 (F): -0.839 -0.020 1.345 0.235 -0.769 0.688 RESID 81 (V): 5.092 -0.024 0.666 1.070 0.467 0.207 RESID 82 (T): -1.741 -0.283 -0.225 1.775 -0.497 0.643 RESID 83 (L): -0.711 -0.043 -0.410 0.767 0.491 1.142 RESID 84 (S): -1.161 -0.001 0.332 1.425 0.208 0.486 RESID 85 (I): 2.751 -0.234 -0.390 0.628 0.012 0.143 RESID 86 (V): -2.040 -0.284 -0.347 1.089 -0.203 0.891 RESID 87 (I): -2.339 -0.119 -1.181 1.941 1.088 0.011 RESID 88 (T): -0.595 -0.529 -1.292 1.077 -0.821 -0.577 RESID 89 (V): -3.176 -0.328 -0.030 1.645 0.266 0.645 RESID 90 (F): -3.615 0.141 -0.532 -0.845 0.817 0.145 RESID 91 (V): -2.347 0.105 0.088 -0.539 -0.095 0.662 RESID 92 (L): 0.490 -0.097 -0.730 0.172 -0.503 0.368 RESID 93 (N): -0.009 0.099 -0.593 -1.476 0.031 -0.143 RESID 94 (V): -0.879 -0.271 1.210 1.914 -1.268 0.203 RESID 95 (H): -1.281 -0.343 0.176 0.439 0.188 -0.134 RESID 96 (H): 3.210 0.139 ----- -0.830 -0.781 0.322 RESID 97 (R): -2.775 -0.274 0.836 0.832 1.483 -0.156 RESID 98 (S): 1.718 -0.224 ----- 0.672 -0.320 0.611 RESID 99 (P): ----- -0.027 0.266 -0.410 -0.129 ----- RESID 100 (E): 1.983 0.270 1.265 0.012 0.860 -0.364 RESID 101 (T): 2.712 -0.268 -0.059 0.647 -0.373 0.043 RESID 102 (H): 3.152 -0.040 -0.121 0.018 -0.864 -0.282 RESID 103 (T): -0.206 -0.184 -0.094 0.345 0.423 0.546 RESID 104 (G): -3.909 ----- 0.964 0.073 ----- -0.137 RESID 105 (G): 1.365 ----- 1.303 1.442 ----- 0.228 RESID 106 (G): 0.554 ----- 1.089 0.077 ----- -0.020 RESID 107 (G): -2.103 ----- 0.357 0.553 ----- -0.016 RESID 108 (G): -3.681 ----- 0.145 -0.205 ----- -0.334 RESID 109 (I): 2.091 0.066 -1.210 -0.645 0.334 0.072 RESID 110 (D): 1.454 -0.183 -0.655 -1.233 0.361 -0.306 RESID 111 (R): 1.120 -0.203 -0.948 -0.138 0.374 -0.429 RESID 112 (I): -1.643 -0.291 -0.464 2.594 0.788 0.034 RESID 113 (F): -3.745 -0.005 -0.188 -0.941 -0.379 -0.059 RESID 114 (L): 1.729 0.098 -0.131 0.455 0.693 -0.153 RESID 115 (W): -1.985 0.004 0.326 1.150 -1.256 0.368 RESID 116 (M): -1.852 -0.156 -0.766 0.194 -0.837 0.752 RESID 117 (F): 0.519 -0.004 -0.222 -0.557 0.869 0.564 RESID 118 (I): 3.762 -0.572 -0.393 1.521 -0.227 0.544 RESID 119 (I): -2.704 -0.376 0.083 0.656 -0.693 1.009 RESID 120 (V): 1.037 -0.419 0.062 2.011 0.583 0.400 RESID 121 (C): -1.802 -0.312 1.223 1.413 0.253 0.427 RESID 122 (L): 2.322 -0.241 -1.012 0.513 0.606 0.760 RESID 123 (L): -1.740 -0.133 0.174 -0.380 1.062 0.755 RESID 124 (G): -0.575 ----- -2.120 -0.444 ----- 0.236 RESID 125 (T): -3.610 -0.336 -0.277 0.632 -0.422 0.176 RESID 126 (V): -1.836 -0.208 -0.155 0.140 -0.114 -0.125 RESID 127 (G): -3.142 ----- -1.286 0.403 ----- -0.109 RESID 128 (L): -3.397 -0.166 -0.495 -0.169 0.561 -0.000 RESID 129 (F): -3.119 0.248 -0.720 -2.894 0.244 0.049 RESID 130 (L): -1.914 -0.223 ----- 1.115 ----- 0.390 RESID 131 (P): ----- -0.177 ----- 2.371 ----- ----- RESID 132 (P): ----- -0.090 -0.239 1.880 -1.026 ----- RESID 133 (W): -1.535 0.356 1.410 -2.720 0.414 -1.010 RESID 134 (L): 0.103 -0.346 -2.009 0.862 1.012 -0.560 RESID 135 (A): -1.935 -0.086 0.112 -0.535 0.530 -0.297 RESID 136 (G): 0.028 ----- -1.057 0.915 ----- 0.372 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 121 Average Difference: 0.576 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 130 Average Difference: 0.080 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 120 Average Difference: 0.127 +/- 0.819 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 129 Average Difference: -0.566 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 0.671 ppm Count: 110 Average Difference: -0.104 +/- 0.666 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 121 Average Difference: -0.230 +/- 0.442 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.273 1.354 RESID 5 (E): HA 4.208 4.208 4.381 -0.173 RESID 5 (E): C 176.581 176.581 175.056 1.525 RESID 5 (E): CA 57.045 57.045 56.577 0.468 RESID 5 (E): CB 30.038 30.038 29.462 0.576 RESID 5 (E): H 8.003 8.003 8.275 -0.272 RESID 6 (L): N 121.267 121.267 122.615 -1.348 RESID 6 (L): HA 4.425 4.425 4.629 -0.204 RESID 6 (L): CA 55.635 55.635 53.174 2.461 RESID 6 (L): CB 41.296 41.296 41.533 -0.237 RESID 6 (L): H 8.104 8.104 7.896 0.208 RESID 7 (P): HA 4.399 4.399 4.578 -0.179 RESID 7 (P): C 178.408 178.408 177.999 0.409 RESID 7 (P): CA 64.712 64.712 62.125 2.587 RESID 7 (P): CB 31.917 31.917 32.787 -0.870 RESID 8 (L): N 121.835 121.835 120.774 1.061 RESID 8 (L): HA 4.089 4.089 4.303 -0.214 RESID 8 (L): C 177.902 177.902 178.398 -0.496 RESID 8 (L): CA 58.105 58.105 57.808 0.297 RESID 8 (L): CB 41.607 41.607 41.178 0.429 RESID 8 (L): H 8.162 8.162 8.585 -0.423 RESID 9 (F): N 118.342 118.342 118.239 0.103 RESID 9 (F): HA 4.189 4.189 4.155 0.034 RESID 9 (F): C 177.596 177.596 176.449 1.147 RESID 9 (F): CA 61.114 61.114 60.890 0.224 RESID 9 (F): CB 38.727 38.727 38.288 0.439 RESID 9 (F): H 8.318 8.318 8.343 -0.025 RESID 10 (Y): N 117.584 117.584 118.620 -1.036 RESID 10 (Y): HA 4.154 4.154 3.793 0.361 RESID 10 (Y): C 177.630 177.630 176.914 0.716 RESID 10 (Y): CA 61.036 61.036 61.351 -0.315 RESID 10 (Y): CB 38.660 38.660 38.440 0.220 RESID 10 (Y): H 8.105 8.105 8.270 -0.165 RESID 11 (T): N 115.563 115.563 116.598 -1.035 RESID 11 (T): HA 3.871 3.871 4.033 -0.162 RESID 11 (T): C 175.955 175.955 176.452 -0.497 RESID 11 (T): CA 67.290 67.290 66.865 0.425 RESID 11 (T): CB 68.201 68.201 68.529 -0.328 RESID 11 (T): H 7.915 7.915 7.832 0.083 RESID 12 (I): N 119.727 119.727 120.311 -0.584 RESID 12 (I): HA 3.699 3.699 3.878 -0.179 RESID 12 (I): C 175.773 175.773 177.521 -1.748 RESID 12 (I): CA 64.699 64.699 62.733 1.966 RESID 12 (I): CB 38.096 38.096 36.694 1.402 RESID 12 (I): H 8.186 8.186 7.875 0.311 RESID 13 (N): N 114.190 114.190 118.828 -4.638 RESID 13 (N): HA 4.422 4.422 4.449 -0.027 RESID 13 (N): C 174.786 174.786 176.882 -2.096 RESID 13 (N): CA 55.555 55.555 55.613 -0.058 RESID 13 (N): CB 39.358 39.358 38.246 1.112 RESID 13 (N): H 7.601 7.601 7.352 0.249 RESID 14 (L): N 115.031 115.031 116.825 -1.794 RESID 14 (L): HA 4.196 4.196 4.174 0.022 RESID 14 (L): C 177.540 177.540 177.903 -0.363 RESID 14 (L): CA 56.407 56.407 57.279 -0.872 RESID 14 (L): CB 41.842 41.842 42.019 -0.177 RESID 14 (L): H 7.390 7.390 7.352 0.038 RESID 15 (I): N 118.223 118.223 119.970 -1.747 RESID 15 (I): HA 3.613 3.613 3.715 -0.102 RESID 15 (I): CA 65.720 65.720 63.011 2.709 RESID 15 (I): CB 37.612 37.612 38.309 -0.697 RESID 15 (I): H 8.123 8.123 7.481 0.642 RESID 17 (P): HA 4.069 4.069 4.243 -0.174 RESID 17 (P): C 177.721 177.721 178.491 -0.770 RESID 17 (P): CA 66.761 66.761 65.449 1.312 RESID 17 (P): CB 30.742 30.742 30.619 0.123 RESID 18 (C): N 113.538 113.538 117.122 -3.584 RESID 18 (C): HA 4.008 4.008 4.002 0.006 RESID 18 (C): C 177.683 177.683 177.051 0.632 RESID 18 (C): CA 64.500 64.500 63.344 1.156 RESID 18 (C): CB 26.873 26.873 27.486 -0.613 RESID 18 (C): H 7.410 7.410 7.310 0.100 RESID 19 (L): N 122.545 122.545 119.085 3.460 RESID 19 (L): HA 3.999 3.999 4.067 -0.068 RESID 19 (L): C 178.608 178.608 178.822 -0.214 RESID 19 (L): CA 58.421 58.421 57.361 1.060 RESID 19 (L): CB 41.844 41.844 41.425 0.419 RESID 19 (L): H 8.635 8.635 7.383 1.252 RESID 20 (L): N 119.404 119.404 121.283 -1.879 RESID 20 (L): HA 4.006 4.006 3.942 0.064 RESID 20 (L): C 178.540 178.540 178.746 -0.206 RESID 20 (L): CA 58.799 58.799 58.317 0.482 RESID 20 (L): CB 41.999 41.999 41.835 0.164 RESID 20 (L): H 8.392 8.392 7.522 0.870 RESID 21 (I): N 117.335 117.335 114.358 2.977 RESID 21 (I): HA 3.651 3.651 3.689 -0.038 RESID 21 (I): C 177.249 177.249 177.861 -0.612 RESID 21 (I): CA 65.261 65.261 64.969 0.292 RESID 21 (I): CB 37.960 37.960 37.033 0.927 RESID 21 (I): H 8.403 8.403 8.301 0.102 RESID 22 (S): N 116.385 116.385 117.170 -0.785 RESID 22 (S): HA 4.056 4.056 4.330 -0.274 RESID 22 (S): C 176.813 176.813 176.761 0.052 RESID 22 (S): CA 63.866 63.866 62.019 1.847 RESID 22 (S): CB 62.898 62.898 62.420 0.478 RESID 22 (S): H 8.271 8.271 7.657 0.615 RESID 23 (C): N 119.001 119.001 121.157 -2.156 RESID 23 (C): HA 3.990 3.990 4.078 -0.088 RESID 23 (C): C 177.594 177.594 176.379 1.215 RESID 23 (C): CA 64.429 64.429 63.478 0.951 RESID 23 (C): CB 26.940 26.940 27.326 -0.386 RESID 23 (C): H 8.161 8.161 8.440 -0.279 RESID 24 (L): N 117.814 117.814 121.797 -3.983 RESID 24 (L): HA 3.977 3.977 3.839 0.138 RESID 24 (L): C 177.944 177.944 178.215 -0.271 RESID 24 (L): CA 58.287 58.287 58.746 -0.459 RESID 24 (L): CB 41.903 41.903 42.099 -0.196 RESID 24 (L): H 8.106 8.106 7.770 0.336 RESID 25 (T): N 115.670 115.670 115.261 0.409 RESID 25 (T): HA 3.687 3.687 3.952 -0.265 RESID 25 (T): C 175.845 175.845 176.695 -0.850 RESID 25 (T): CA 68.306 68.306 67.300 1.006 RESID 25 (T): H 7.924 7.924 7.509 0.415 RESID 26 (V): N 118.809 118.809 121.444 -2.635 RESID 26 (V): HA 3.515 3.515 3.763 -0.248 RESID 26 (V): C 177.530 177.530 177.434 0.096 RESID 26 (V): CA 67.281 67.281 66.560 0.721 RESID 26 (V): CB 31.724 31.724 31.289 0.435 RESID 26 (V): H 7.764 7.764 7.400 0.364 RESID 27 (L): N 117.958 117.958 120.384 -2.426 RESID 27 (L): HA 4.036 4.036 4.016 0.020 RESID 27 (L): C 178.163 178.163 179.804 -1.641 RESID 27 (L): CA 58.509 58.509 58.189 0.320 RESID 27 (L): CB 41.919 41.919 40.841 1.078 RESID 27 (L): H 7.912 7.912 8.049 -0.137 RESID 28 (V): N 114.472 114.472 119.258 -4.786 RESID 28 (V): HA 3.535 3.535 3.715 -0.180 RESID 28 (V): C 176.871 176.871 178.931 -2.060 RESID 28 (V): CA 65.977 65.977 66.712 -0.735 RESID 28 (V): CB 31.934 31.934 31.077 0.857 RESID 28 (V): H 7.892 7.892 7.636 0.256 RESID 29 (F): N 115.206 115.206 119.816 -4.610 RESID 29 (F): HA 4.203 4.203 4.151 0.052 RESID 29 (F): C 176.614 176.614 176.635 -0.021 RESID 29 (F): CA 60.964 60.964 61.480 -0.516 RESID 29 (F): CB 39.752 39.752 38.577 1.175 RESID 29 (F): H 7.748 7.748 7.871 -0.123 RESID 30 (Y): N 115.975 115.975 118.088 -2.113 RESID 30 (Y): HA 4.322 4.322 4.442 -0.120 RESID 30 (Y): C 175.553 175.553 175.069 0.484 RESID 30 (Y): CA 59.598 59.598 58.644 0.954 RESID 30 (Y): CB 39.763 39.763 39.421 0.342 RESID 30 (Y): H 7.985 7.985 7.639 0.346 RESID 31 (L): N 120.780 120.780 121.038 -0.258 RESID 31 (L): HA 4.427 4.427 4.615 -0.188 RESID 31 (L): CA 54.665 54.665 52.807 1.858 RESID 31 (L): CB 42.388 42.388 43.728 -1.340 RESID 31 (L): H 7.643 7.643 7.751 -0.108 RESID 34 (E): C 176.271 176.271 176.782 -0.511 RESID 34 (E): CA 57.590 57.590 56.940 0.650 RESID 35 (C): N 116.430 116.430 118.733 -2.303 RESID 35 (C): HA 4.367 4.367 4.404 -0.037 RESID 35 (C): C 175.198 175.198 175.824 -0.626 RESID 35 (C): CA 60.293 60.293 60.017 0.276 RESID 35 (C): CB 28.130 28.130 28.645 -0.515 RESID 35 (C): H 7.970 7.970 7.864 0.106 RESID 36 (G): N 108.315 108.315 108.557 -0.242 RESID 36 (G): C 174.610 174.610 175.128 -0.518 RESID 36 (G): CA 46.004 46.004 45.018 0.986 RESID 36 (G): H 8.120 8.120 7.818 0.302 RESID 37 (E): N 121.347 121.347 119.782 1.565 RESID 37 (E): HA 4.047 4.047 4.109 -0.062 RESID 37 (E): C 177.338 177.338 178.019 -0.681 RESID 37 (E): CA 58.507 58.507 58.773 -0.266 RESID 37 (E): CB 29.570 29.570 29.645 -0.075 RESID 37 (E): H 8.423 8.423 8.770 -0.347 RESID 38 (K): N 123.788 123.788 119.668 4.120 RESID 38 (K): HA 4.196 4.196 4.100 0.096 RESID 38 (K): C 177.976 177.976 179.080 -1.104 RESID 38 (K): CA 58.273 58.273 59.448 -1.175 RESID 38 (K): CB 31.649 31.649 31.873 -0.225 RESID 38 (K): H 8.211 8.211 8.462 -0.251 RESID 39 (I): N 115.675 115.675 118.549 -2.874 RESID 39 (I): HA 3.608 3.608 3.767 -0.159 RESID 39 (I): C 177.204 177.204 178.012 -0.808 RESID 39 (I): CA 65.501 65.501 65.098 0.403 RESID 39 (I): H 7.933 7.933 7.597 0.336 RESID 40 (T): N 117.411 117.411 116.189 1.222 RESID 40 (T): HA 3.844 3.844 3.920 -0.076 RESID 40 (T): C 175.983 175.983 176.374 -0.391 RESID 40 (T): CA 67.360 67.360 66.903 0.457 RESID 40 (T): H 8.362 8.362 7.559 0.803 RESID 41 (L): N 123.059 123.059 122.707 0.352 RESID 41 (L): HA 4.016 4.016 4.053 -0.037 RESID 41 (L): C 178.914 178.914 178.006 0.908 RESID 41 (L): CA 58.366 58.366 58.504 -0.138 RESID 41 (L): CB 42.050 42.050 41.828 0.222 RESID 41 (L): H 8.282 8.282 7.838 0.444 RESID 42 (C): N 118.762 118.762 118.136 0.626 RESID 42 (C): HA 3.936 3.936 4.004 -0.068 RESID 42 (C): C 176.607 176.607 176.988 -0.381 RESID 42 (C): CA 64.317 64.317 63.400 0.917 RESID 42 (C): CB 26.919 26.919 26.786 0.133 RESID 42 (C): H 8.195 8.195 7.650 0.545 RESID 43 (I): N 117.589 117.589 120.900 -3.311 RESID 43 (I): HA 3.607 3.607 3.598 0.009 RESID 43 (I): C 177.323 177.323 178.053 -0.730 RESID 43 (I): CA 65.249 65.249 65.451 -0.202 RESID 43 (I): CB 38.038 38.038 38.033 0.005 RESID 43 (I): H 8.428 8.428 7.681 0.747 RESID 44 (S): N 115.950 115.950 116.761 -0.811 RESID 44 (S): HA 4.012 4.012 4.114 -0.102 RESID 44 (S): C 176.965 176.965 176.859 0.106 RESID 44 (S): CA 63.575 63.575 62.585 0.990 RESID 44 (S): H 7.984 7.984 8.304 -0.320 RESID 45 (V): N 123.544 123.544 121.225 2.319 RESID 45 (V): HA 3.548 3.548 3.735 -0.187 RESID 45 (V): C 177.139 177.139 178.069 -0.930 RESID 45 (V): CA 67.233 67.233 66.415 0.818 RESID 45 (V): CB 31.642 31.642 31.406 0.236 RESID 45 (V): H 8.280 8.280 8.372 -0.092 RESID 46 (L): N 119.883 119.883 120.150 -0.267 RESID 46 (L): HA 3.943 3.943 4.046 -0.103 RESID 46 (L): C 180.125 180.125 178.720 1.405 RESID 46 (L): CA 58.600 58.600 58.315 0.285 RESID 46 (L): CB 42.012 42.012 41.710 0.302 RESID 46 (L): H 8.117 8.117 7.547 0.570 RESID 47 (L): N 120.193 120.193 120.106 0.087 RESID 47 (L): HA 4.004 4.004 3.859 0.145 RESID 47 (L): C 178.370 178.370 178.771 -0.401 RESID 47 (L): CA 58.426 58.426 58.477 -0.051 RESID 47 (L): CB 42.055 42.055 41.662 0.393 RESID 47 (L): H 8.933 8.933 8.332 0.601 RESID 48 (S): N 115.861 115.861 114.981 0.880 RESID 48 (S): HA 4.013 4.013 4.128 -0.115 RESID 48 (S): C 175.642 175.642 176.980 -1.338 RESID 48 (S): CA 63.571 63.571 62.107 1.464 RESID 48 (S): CB 62.879 62.879 63.034 -0.155 RESID 48 (S): H 7.996 7.996 7.843 0.153 RESID 49 (L): N 120.673 120.673 122.769 -2.096 RESID 49 (L): HA 4.035 4.035 4.031 0.004 RESID 49 (L): C 178.229 178.229 178.823 -0.594 RESID 49 (L): CA 58.283 58.283 58.151 0.133 RESID 49 (L): CB 41.946 41.946 42.258 -0.312 RESID 49 (L): H 8.352 8.352 7.925 0.427 RESID 50 (T): N 115.582 115.582 114.721 0.861 RESID 50 (T): HA 3.672 3.672 3.956 -0.284 RESID 50 (T): C 175.877 175.877 176.492 -0.615 RESID 50 (T): CA 68.628 68.628 66.548 2.080 RESID 50 (T): H 7.937 7.937 7.914 0.023 RESID 51 (V): N 119.774 119.774 122.264 -2.490 RESID 51 (V): HA 3.498 3.498 3.815 -0.317 RESID 51 (V): C 177.162 177.162 177.389 -0.227 RESID 51 (V): CA 67.585 67.585 66.606 0.980 RESID 51 (V): CB 31.521 31.521 31.580 -0.059 RESID 51 (V): H 8.115 8.115 7.986 0.129 RESID 52 (F): N 118.808 118.808 120.730 -1.922 RESID 52 (F): HA 4.122 4.122 4.290 -0.168 RESID 52 (F): C 176.697 176.697 177.367 -0.670 RESID 52 (F): CA 61.771 61.771 61.329 0.442 RESID 52 (F): CB 39.262 39.262 39.425 -0.163 RESID 52 (F): H 8.256 8.256 8.544 -0.288 RESID 53 (L): N 117.267 117.267 122.905 -5.638 RESID 53 (L): HA 3.893 3.893 4.090 -0.197 RESID 53 (L): C 179.319 179.319 177.617 1.702 RESID 53 (L): CA 57.985 57.985 58.311 -0.326 RESID 53 (L): CB 41.827 41.827 41.609 0.217 RESID 53 (L): H 8.443 8.443 8.284 0.159 RESID 54 (L): N 119.762 119.762 118.921 0.841 RESID 54 (L): HA 4.054 4.054 3.971 0.083 RESID 54 (L): C 178.827 178.827 178.992 -0.165 RESID 54 (L): CA 58.105 58.105 57.841 0.264 RESID 54 (L): CB 41.947 41.947 41.899 0.048 RESID 54 (L): H 8.205 8.205 7.424 0.781 RESID 55 (L): N 118.585 118.585 118.154 0.431 RESID 55 (L): HA 4.077 4.077 3.885 0.192 RESID 55 (L): C 178.909 178.909 178.769 0.140 RESID 55 (L): CA 58.108 58.108 57.936 0.172 RESID 55 (L): CB 41.979 41.979 40.681 1.298 RESID 55 (L): H 8.179 8.179 7.402 0.777 RESID 56 (I): N 116.079 116.079 115.756 0.323 RESID 56 (I): HA 3.729 3.729 3.836 -0.107 RESID 56 (I): C 176.988 176.988 178.171 -1.183 RESID 56 (I): CA 64.257 64.257 63.893 0.364 RESID 56 (I): CB 37.417 37.417 36.748 0.669 RESID 56 (I): H 8.040 8.040 7.363 0.677 RESID 57 (T): N 110.105 110.105 109.205 0.900 RESID 57 (T): HA 4.015 4.015 4.222 -0.207 RESID 57 (T): C 175.435 175.435 175.713 -0.278 RESID 57 (T): CA 65.067 65.067 64.305 0.763 RESID 57 (T): CB 69.179 69.179 68.772 0.407 RESID 57 (T): H 7.655 7.655 7.820 -0.165 RESID 58 (E): N 117.313 117.313 121.408 -4.095 RESID 58 (E): HA 4.333 4.333 4.289 0.044 RESID 58 (E): C 176.940 176.940 178.111 -1.171 RESID 58 (E): CA 57.068 57.068 58.108 -1.040 RESID 58 (E): CB 29.396 29.396 30.293 -0.897 RESID 58 (E): H 7.521 7.521 7.788 -0.267 RESID 59 (I): N 114.870 114.870 113.884 0.986 RESID 59 (I): HA 4.089 4.089 4.098 -0.009 RESID 59 (I): C 175.456 175.456 176.299 -0.843 RESID 59 (I): CA 62.434 62.434 62.211 0.223 RESID 59 (I): CB 38.657 38.657 38.739 -0.081 RESID 59 (I): H 7.579 7.579 7.330 0.249 RESID 60 (I): N 119.354 119.354 118.417 0.937 RESID 60 (I): HA 4.304 4.304 3.852 0.452 RESID 60 (I): CA 59.617 59.617 61.434 -1.817 RESID 60 (I): CB 38.862 38.862 36.745 2.117 RESID 60 (I): H 7.629 7.629 7.540 0.089 RESID 61 (P): HA 4.400 4.400 4.512 -0.112 RESID 61 (P): C 177.144 177.144 175.903 1.241 RESID 61 (P): CA 63.808 63.808 63.880 -0.072 RESID 61 (P): CB 31.882 31.882 32.575 -0.694 RESID 62 (S): N 114.474 114.474 111.053 3.421 RESID 62 (S): HA 4.434 4.434 4.557 -0.123 RESID 62 (S): C 175.161 175.161 174.070 1.091 RESID 62 (S): CA 59.047 59.047 57.811 1.236 RESID 62 (S): CB 63.704 63.704 64.277 -0.573 RESID 62 (S): H 8.186 8.186 7.755 0.431 RESID 63 (T): N 113.573 113.573 119.710 -6.137 RESID 63 (T): HA 4.319 4.319 4.643 -0.324 RESID 63 (T): C 174.834 174.834 174.398 0.436 RESID 63 (T): CA 62.377 62.377 62.132 0.245 RESID 63 (T): CB 69.422 69.422 68.256 1.166 RESID 63 (T): H 7.963 7.963 8.469 -0.506 RESID 64 (S): N 116.598 116.598 116.175 0.423 RESID 64 (S): HA 4.428 4.428 4.840 -0.412 RESID 64 (S): C 174.618 174.618 173.530 1.088 RESID 64 (S): CA 59.045 59.045 57.500 1.545 RESID 64 (S): CB 63.700 63.700 65.413 -1.713 RESID 64 (S): H 8.052 8.052 7.430 0.622 RESID 65 (S): N 116.673 116.673 115.598 1.075 RESID 65 (S): HA 4.432 4.432 4.825 -0.393 RESID 65 (S): C 174.335 174.335 174.618 -0.283 RESID 65 (S): CA 58.927 58.927 57.977 0.950 RESID 65 (S): CB 63.621 63.621 63.753 -0.132 RESID 65 (S): H 8.114 8.114 8.464 -0.350 RESID 66 (V): N 119.054 119.054 117.609 1.445 RESID 66 (V): HA 4.170 4.170 4.197 -0.027 RESID 66 (V): C 175.278 175.278 175.482 -0.204 RESID 66 (V): CA 62.062 62.062 62.707 -0.645 RESID 66 (V): CB 32.629 32.629 32.513 0.116 RESID 66 (V): H 7.740 7.740 7.785 -0.045 RESID 67 (S): N 118.882 118.882 115.702 3.180 RESID 67 (S): HA 4.704 4.704 4.807 -0.103 RESID 67 (S): CA 56.715 56.715 55.667 1.048 RESID 67 (S): CB 63.624 63.624 64.506 -0.882 RESID 67 (S): H 8.060 8.060 7.671 0.389 RESID 68 (P): HA 4.400 4.400 4.531 -0.131 RESID 68 (P): C 176.925 176.925 176.164 0.761 RESID 68 (P): CA 63.748 63.748 62.942 0.806 RESID 68 (P): CB 32.005 32.005 32.073 -0.068 RESID 69 (S): N 114.930 114.930 116.400 -1.470 RESID 69 (S): HA 4.422 4.422 4.615 -0.193 RESID 69 (S): C 175.617 175.617 175.454 0.163 RESID 69 (S): CA 58.697 58.697 56.956 1.741 RESID 69 (S): CB 63.804 63.804 66.180 -2.376 RESID 69 (S): H 8.205 8.205 7.963 0.242 RESID 70 (I): N 120.840 120.840 123.333 -2.493 RESID 70 (I): HA 3.992 3.992 4.044 -0.052 RESID 70 (I): C 177.524 177.524 176.526 0.998 RESID 70 (I): CA 64.335 64.335 62.615 1.720 RESID 70 (I): CB 37.460 37.460 38.251 -0.791 RESID 70 (I): H 8.283 8.283 8.696 -0.413 RESID 71 (G): N 107.823 107.823 107.548 0.275 RESID 71 (G): C 175.296 175.296 176.149 -0.853 RESID 71 (G): CA 47.455 47.455 47.131 0.324 RESID 71 (G): H 8.557 8.557 8.565 -0.008 RESID 72 (E): N 120.835 120.835 120.740 0.095 RESID 72 (E): HA 3.847 3.847 4.224 -0.377 RESID 72 (E): C 178.198 178.198 178.204 -0.006 RESID 72 (E): CA 60.117 60.117 58.404 1.713 RESID 72 (E): CB 29.393 29.393 29.767 -0.374 RESID 72 (E): H 7.922 7.922 7.813 0.109 RESID 73 (Y): N 117.375 117.375 122.520 -5.145 RESID 73 (Y): HA 4.162 4.162 4.269 -0.107 RESID 73 (Y): C 179.912 179.912 177.183 2.729 RESID 73 (Y): CA 62.155 62.155 61.514 0.641 RESID 73 (Y): CB 38.766 38.766 38.683 0.083 RESID 73 (Y): H 8.062 8.062 7.898 0.164 RESID 74 (L): N 121.493 121.493 119.240 2.253 RESID 74 (L): HA 4.049 4.049 3.750 0.299 RESID 74 (L): C 178.063 178.063 179.007 -0.944 RESID 74 (L): CA 58.495 58.495 57.969 0.526 RESID 74 (L): CB 41.847 41.847 41.905 -0.058 RESID 74 (L): H 8.552 8.552 8.835 -0.283 RESID 75 (L): N 120.375 120.375 120.200 0.175 RESID 75 (L): HA 4.040 4.040 4.053 -0.013 RESID 75 (L): C 178.515 178.515 178.322 0.193 RESID 75 (L): CA 58.638 58.638 58.047 0.591 RESID 75 (L): CB 42.039 42.039 42.095 -0.056 RESID 75 (L): H 8.276 8.276 7.428 0.848 RESID 76 (F): N 116.626 116.626 118.314 -1.688 RESID 76 (F): HA 4.079 4.079 4.090 -0.011 RESID 76 (F): C 177.399 177.399 178.040 -0.641 RESID 76 (F): CA 61.734 61.734 61.688 0.046 RESID 76 (F): CB 38.741 38.741 38.571 0.170 RESID 76 (F): H 8.454 8.454 8.071 0.383 RESID 77 (T): N 116.080 116.080 115.532 0.548 RESID 77 (T): HA 3.687 3.687 3.789 -0.102 RESID 77 (T): C 176.018 176.018 176.641 -0.623 RESID 77 (T): CA 68.640 68.640 67.078 1.562 RESID 77 (T): H 8.224 8.224 8.532 -0.308 RESID 78 (M): N 119.394 119.394 119.737 -0.343 RESID 78 (M): HA 4.129 4.129 4.110 0.019 RESID 78 (M): C 179.608 179.608 178.531 1.077 RESID 78 (M): CA 58.831 58.831 59.672 -0.841 RESID 78 (M): CB 31.590 31.590 32.542 -0.952 RESID 78 (M): H 8.372 8.372 7.438 0.934 RESID 79 (I): N 121.819 121.819 118.567 3.252 RESID 79 (I): HA 3.550 3.550 3.717 -0.167 RESID 79 (I): C 176.426 176.426 177.705 -1.279 RESID 79 (I): CA 65.876 65.876 64.202 1.674 RESID 79 (I): CB 37.673 37.673 37.583 0.090 RESID 79 (I): H 8.391 8.391 7.208 1.183 RESID 80 (F): N 119.916 119.916 121.414 -1.498 RESID 80 (F): HA 4.053 4.053 4.115 -0.062 RESID 80 (F): C 178.568 178.568 177.055 1.513 RESID 80 (F): CA 62.307 62.307 62.293 0.014 RESID 80 (F): CB 38.774 38.774 39.771 -0.997 RESID 80 (F): H 8.479 8.479 7.852 0.627 RESID 81 (V): N 120.191 120.191 115.892 4.299 RESID 81 (V): HA 3.453 3.453 3.565 -0.112 RESID 81 (V): C 178.225 178.225 177.657 0.568 RESID 81 (V): CA 67.408 67.408 66.700 0.708 RESID 81 (V): CB 31.556 31.556 31.567 -0.011 RESID 81 (V): H 8.928 8.928 8.716 0.212 RESID 82 (T): N 115.930 115.930 117.048 -1.118 RESID 82 (T): HA 3.636 3.636 3.960 -0.324 RESID 82 (T): C 176.420 176.420 176.681 -0.261 RESID 82 (T): CA 68.570 68.570 66.584 1.986 RESID 82 (T): CB 68.202 68.202 68.512 -0.310 RESID 82 (T): H 7.969 7.969 7.445 0.524 RESID 83 (L): N 119.780 119.780 120.675 -0.895 RESID 83 (L): HA 3.847 3.847 4.032 -0.185 RESID 83 (L): C 178.214 178.214 178.761 -0.547 RESID 83 (L): CA 58.237 58.237 57.346 0.891 RESID 83 (L): CB 41.791 41.791 40.585 1.206 RESID 83 (L): H 8.483 8.483 7.478 1.005 RESID 84 (S): N 114.559 114.559 116.007 -1.448 RESID 84 (S): HA 4.099 4.099 4.083 0.016 RESID 84 (S): C 176.799 176.799 176.662 0.137 RESID 84 (S): CA 63.609 63.609 61.701 1.908 RESID 84 (S): CB 63.110 63.110 62.776 0.334 RESID 84 (S): H 8.023 8.023 7.469 0.554 RESID 85 (I): N 123.962 123.962 121.273 2.689 RESID 85 (I): HA 3.604 3.604 3.814 -0.210 RESID 85 (I): C 177.487 177.487 177.985 -0.498 RESID 85 (I): CA 65.759 65.759 65.162 0.597 RESID 85 (I): CB 37.887 37.887 37.959 -0.072 RESID 85 (I): H 8.054 8.054 7.635 0.419 RESID 86 (V): N 118.744 118.744 120.590 -1.846 RESID 86 (V): HA 3.519 3.519 3.695 -0.176 RESID 86 (V): C 177.557 177.557 177.692 -0.135 RESID 86 (V): CA 67.535 67.535 66.544 0.991 RESID 86 (V): CB 31.466 31.466 32.027 -0.561 RESID 86 (V): H 8.158 8.158 7.228 0.930 RESID 87 (I): N 117.206 117.206 119.557 -2.351 RESID 87 (I): HA 3.604 3.604 3.726 -0.122 RESID 87 (I): C 177.283 177.283 178.386 -1.103 RESID 87 (I): CA 65.676 65.676 63.387 2.289 RESID 87 (I): CB 37.589 37.589 36.372 1.217 RESID 87 (I): H 8.459 8.459 8.400 0.059 RESID 88 (T): N 116.158 116.158 117.122 -0.964 RESID 88 (T): HA 3.672 3.672 4.269 -0.597 RESID 88 (T): C 175.485 175.485 176.698 -1.213 RESID 88 (T): CA 68.549 68.549 67.066 1.483 RESID 88 (T): CB 68.127 68.127 68.678 -0.551 RESID 88 (T): H 7.776 7.776 8.407 -0.631 RESID 89 (V): N 117.985 117.985 121.408 -3.423 RESID 89 (V): HA 3.543 3.543 3.828 -0.285 RESID 89 (V): C 177.393 177.393 177.322 0.071 RESID 89 (V): CA 66.590 66.590 65.713 0.877 RESID 89 (V): CB 31.778 31.778 31.934 -0.156 RESID 89 (V): H 8.206 8.206 7.562 0.644 RESID 90 (F): N 116.709 116.709 119.682 -2.973 RESID 90 (F): HA 4.378 4.378 4.141 0.237 RESID 90 (F): C 177.305 177.305 177.317 -0.012 RESID 90 (F): CA 61.119 61.119 61.217 -0.097 RESID 90 (F): CB 39.385 39.385 38.586 0.799 RESID 90 (F): H 7.956 7.956 7.759 0.197 RESID 91 (V): N 116.565 116.565 119.330 -2.765 RESID 91 (V): HA 3.835 3.835 3.762 0.073 RESID 91 (V): C 176.927 176.927 177.525 -0.598 RESID 91 (V): CA 65.347 65.347 65.863 -0.516 RESID 91 (V): CB 31.867 31.867 31.710 0.157 RESID 91 (V): H 8.239 8.239 7.584 0.655 RESID 92 (L): N 117.443 117.443 119.122 -1.679 RESID 92 (L): HA 4.194 4.194 4.215 -0.021 RESID 92 (L): C 177.180 177.180 178.183 -1.003 RESID 92 (L): CA 56.184 56.184 56.724 -0.540 RESID 92 (L): CB 41.944 41.944 42.391 -0.447 RESID 92 (L): H 7.967 7.967 7.711 0.256 RESID 93 (N): N 116.705 116.705 116.227 0.478 RESID 93 (N): HA 4.647 4.647 4.604 0.043 RESID 93 (N): C 175.129 175.129 175.516 -0.387 RESID 93 (N): CA 53.854 53.854 54.136 -0.282 RESID 93 (N): CB 39.395 39.395 39.533 -0.138 RESID 93 (N): H 7.683 7.683 7.769 -0.086 RESID 94 (V): N 118.224 118.224 118.260 -0.036 RESID 94 (V): HA 3.961 3.961 3.732 0.229 RESID 94 (V): C 175.600 175.600 173.976 1.624 RESID 94 (V): CA 62.825 62.825 63.858 -1.034 RESID 94 (V): CB 32.214 32.214 31.006 1.208 RESID 94 (V): H 7.627 7.627 8.042 -0.415 RESID 95 (H): N 120.999 120.999 123.812 -2.813 RESID 95 (H): HA 4.593 4.593 4.386 0.207 RESID 95 (H): C 174.146 174.146 173.568 0.578 RESID 95 (H): CA 55.666 55.666 55.202 0.464 RESID 95 (H): CB 29.736 29.736 31.476 -1.740 RESID 95 (H): H 8.263 8.263 8.267 -0.004 RESID 96 (H): N 122.740 122.740 118.026 4.714 RESID 96 (H): HA 4.633 4.633 4.670 -0.037 RESID 96 (H): CA 55.895 55.895 55.910 -0.015 RESID 96 (H): CB 29.750 29.750 29.974 -0.224 RESID 96 (H): H 8.298 8.298 7.838 0.460 RESID 97 (R): N 118.503 118.503 121.328 -2.825 RESID 97 (R): HA 4.312 4.312 4.297 0.015 RESID 97 (R): C 175.776 175.776 175.912 -0.136 RESID 97 (R): CA 56.225 56.225 56.907 -0.682 RESID 97 (R): CB 30.912 30.912 30.436 0.476 RESID 97 (R): H 8.250 8.250 8.294 -0.044 RESID 98 (S): N 118.482 118.482 118.000 0.482 RESID 98 (S): HA 4.722 4.722 4.231 0.491 RESID 98 (S): CA 56.547 56.547 57.950 -1.403 RESID 98 (S): CB 63.624 63.624 63.827 -0.203 RESID 98 (S): H 8.254 8.254 8.625 -0.371 RESID 99 (P): HA 4.403 4.403 4.368 0.035 RESID 99 (P): C 176.899 176.899 176.541 0.358 RESID 99 (P): CA 63.701 63.701 64.079 -0.378 RESID 99 (P): CB 31.949 31.949 32.161 -0.212 RESID 100 (E): N 120.187 120.187 118.840 1.347 RESID 100 (E): HA 4.288 4.288 4.121 0.167 RESID 100 (E): C 176.593 176.593 175.475 1.118 RESID 100 (E): CA 56.722 56.722 56.619 0.103 RESID 100 (E): CB 29.999 29.999 29.424 0.575 RESID 100 (E): H 8.401 8.401 8.506 -0.105 RESID 101 (T): N 113.968 113.968 113.727 0.241 RESID 101 (T): HA 4.286 4.286 4.688 -0.402 RESID 101 (T): C 174.525 174.525 174.390 0.135 RESID 101 (T): CA 61.956 61.956 61.755 0.201 RESID 101 (T): CB 69.697 69.697 68.740 0.957 RESID 101 (T): H 7.945 7.945 8.278 -0.333 RESID 102 (H): N 120.322 120.322 121.251 -0.929 RESID 102 (H): HA 4.741 4.741 4.849 -0.108 RESID 102 (H): C 174.783 174.783 174.544 0.239 RESID 102 (H): CA 55.701 55.701 54.004 1.697 RESID 102 (H): CB 29.093 29.093 30.913 -1.820 RESID 102 (H): H 8.455 8.455 8.133 0.322 RESID 103 (T): N 114.282 114.282 112.416 1.866 RESID 103 (T): HA 4.352 4.352 4.352 0.000 RESID 103 (T): C 175.104 175.104 174.045 1.059 RESID 103 (T): CA 62.057 62.057 61.245 0.812 RESID 103 (T): CB 69.966 69.966 69.675 0.291 RESID 103 (T): H 8.069 8.069 8.197 -0.128 RESID 104 (G): N 111.159 111.159 111.843 -0.684 RESID 104 (G): C 174.776 174.776 173.871 0.905 RESID 104 (G): CA 45.588 45.588 45.529 0.059 RESID 104 (G): H 8.393 8.393 8.352 0.041 RESID 105 (G): N 108.657 108.657 110.502 -1.845 RESID 105 (G): C 174.957 174.957 174.562 0.395 RESID 105 (G): CA 45.612 45.612 45.035 0.577 RESID 105 (G): H 8.275 8.275 8.359 -0.084 RESID 106 (G): N 108.870 108.870 108.483 0.387 RESID 106 (G): C 174.877 174.877 174.131 0.746 RESID 106 (G): CA 45.665 45.665 44.528 1.137 RESID 106 (G): H 8.357 8.357 8.142 0.215 RESID 107 (G): N 108.476 108.476 110.703 -2.227 RESID 107 (G): C 174.877 174.877 174.975 -0.098 RESID 107 (G): CA 45.696 45.696 46.199 -0.503 RESID 107 (G): H 8.330 8.330 7.960 0.370 RESID 108 (G): N 108.486 108.486 109.394 -0.908 RESID 108 (G): C 175.345 175.345 175.123 0.222 RESID 108 (G): CA 45.763 45.763 44.540 1.223 RESID 108 (G): H 8.328 8.328 8.781 -0.453 RESID 109 (I): N 120.433 120.433 120.050 0.383 RESID 109 (I): HA 3.968 3.968 3.964 0.004 RESID 109 (I): C 176.127 176.127 177.061 -0.934 RESID 109 (I): CA 62.735 62.735 63.389 -0.654 RESID 109 (I): CB 38.125 38.125 38.106 0.019 RESID 109 (I): H 8.192 8.192 7.934 0.258 RESID 110 (D): N 121.148 121.148 119.600 1.548 RESID 110 (D): HA 4.306 4.306 4.665 -0.359 RESID 110 (D): C 177.651 177.651 178.306 -0.655 RESID 110 (D): CA 56.776 56.776 57.978 -1.202 RESID 110 (D): CB 41.097 41.097 40.952 0.145 RESID 110 (D): H 8.427 8.427 8.612 -0.185 RESID 111 (R): N 119.228 119.228 119.049 0.179 RESID 111 (R): HA 3.996 3.996 4.271 -0.275 RESID 111 (R): C 177.786 177.786 178.968 -1.182 RESID 111 (R): CA 58.942 58.942 59.078 -0.136 RESID 111 (R): CB 30.196 30.196 29.970 0.226 RESID 111 (R): H 7.850 7.850 8.475 -0.625 RESID 112 (I): N 118.000 118.000 119.673 -1.673 RESID 112 (I): HA 3.813 3.813 4.112 -0.299 RESID 112 (I): C 177.496 177.496 177.933 -0.437 RESID 112 (I): CA 64.812 64.812 62.235 2.577 RESID 112 (I): CB 37.727 37.727 36.913 0.814 RESID 112 (I): H 7.764 7.764 7.760 0.004 RESID 113 (F): N 118.367 118.367 122.083 -3.716 RESID 113 (F): HA 4.255 4.255 4.262 -0.007 RESID 113 (F): C 177.218 177.218 177.350 -0.132 RESID 113 (F): CA 61.433 61.433 62.353 -0.920 RESID 113 (F): CB 38.807 38.807 39.178 -0.371 RESID 113 (F): H 7.963 7.963 7.923 0.040 RESID 114 (L): N 118.921 118.921 117.827 1.094 RESID 114 (L): HA 3.997 3.997 3.957 0.040 RESID 114 (L): C 178.297 178.297 178.379 -0.082 RESID 114 (L): CA 58.611 58.611 58.215 0.396 RESID 114 (L): CB 41.952 41.952 41.203 0.749 RESID 114 (L): H 7.939 7.939 7.997 -0.058 RESID 115 (W): N 117.464 117.464 119.462 -1.998 RESID 115 (W): HA 4.374 4.374 4.371 0.003 RESID 115 (W): C 178.572 178.572 178.255 0.317 RESID 115 (W): CA 60.922 60.922 59.795 1.127 RESID 115 (W): CB 28.507 28.507 29.763 -1.256 RESID 115 (W): H 7.969 7.969 7.612 0.357 RESID 116 (M): N 117.069 117.069 118.889 -1.820 RESID 116 (M): HA 4.065 4.065 4.225 -0.160 RESID 116 (M): C 177.425 177.425 178.194 -0.769 RESID 116 (M): CA 59.289 59.289 59.089 0.201 RESID 116 (M): CB 31.692 31.692 32.520 -0.828 RESID 116 (M): H 8.465 8.465 7.710 0.755 RESID 117 (F): N 118.755 118.755 117.823 0.932 RESID 117 (F): HA 4.099 4.099 4.095 0.004 RESID 117 (F): C 177.965 177.965 178.219 -0.254 RESID 117 (F): CA 61.708 61.708 62.407 -0.699 RESID 117 (F): CB 39.185 39.185 38.166 1.019 RESID 117 (F): H 8.418 8.418 7.794 0.624 RESID 118 (I): N 119.133 119.133 114.800 4.333 RESID 118 (I): HA 3.344 3.344 3.905 -0.561 RESID 118 (I): C 177.244 177.244 177.451 -0.207 RESID 118 (I): CA 65.825 65.825 64.021 1.804 RESID 118 (I): CB 37.548 37.548 37.750 -0.202 RESID 118 (I): H 8.266 8.266 7.658 0.608 RESID 119 (I): N 118.846 118.846 121.375 -2.529 RESID 119 (I): HA 3.572 3.572 3.961 -0.389 RESID 119 (I): C 177.523 177.523 177.621 -0.098 RESID 119 (I): CA 65.889 65.889 65.096 0.793 RESID 119 (I): CB 37.564 37.564 38.321 -0.757 RESID 119 (I): H 8.308 8.308 7.311 0.997 RESID 120 (V): N 119.228 119.228 117.510 1.718 RESID 120 (V): HA 3.508 3.508 3.830 -0.322 RESID 120 (V): C 177.651 177.651 177.585 0.066 RESID 120 (V): CA 67.601 67.601 65.677 1.924 RESID 120 (V): CB 31.406 31.406 30.547 0.859 RESID 120 (V): H 8.399 8.399 8.011 0.388 RESID 121 (C): N 117.151 117.151 119.962 -2.811 RESID 121 (C): HA 3.903 3.903 4.099 -0.196 RESID 121 (C): C 177.719 177.719 177.286 0.433 RESID 121 (C): CA 64.298 64.298 63.877 0.421 RESID 121 (C): CB 26.677 26.677 26.992 -0.315 RESID 121 (C): H 8.008 8.008 7.586 0.422 RESID 122 (L): N 121.402 121.402 120.507 0.895 RESID 122 (L): HA 3.983 3.983 4.169 -0.186 RESID 122 (L): C 178.282 178.282 178.971 -0.689 RESID 122 (L): CA 58.545 58.545 57.791 0.753 RESID 122 (L): CB 41.966 41.966 41.276 0.690 RESID 122 (L): H 8.417 8.417 7.593 0.824 RESID 123 (L): N 118.543 118.543 119.939 -1.396 RESID 123 (L): HA 3.920 3.920 3.984 -0.064 RESID 123 (L): C 179.028 179.028 178.767 0.261 RESID 123 (L): CA 58.117 58.117 58.462 -0.345 RESID 123 (L): CB 42.056 42.056 40.966 1.090 RESID 123 (L): H 8.590 8.590 7.695 0.895 RESID 124 (G): N 104.896 104.896 105.116 -0.220 RESID 124 (G): C 173.932 173.932 175.906 -1.974 RESID 124 (G): CA 47.227 47.227 47.445 -0.218 RESID 124 (G): H 8.601 8.601 8.318 0.283 RESID 125 (T): N 115.403 115.403 119.180 -3.777 RESID 125 (T): HA 3.686 3.686 3.821 -0.135 RESID 125 (T): C 176.407 176.407 176.618 -0.211 RESID 125 (T): CA 67.565 67.565 67.200 0.365 RESID 125 (T): CB 68.143 68.143 68.792 -0.649 RESID 125 (T): H 7.734 7.734 7.426 0.308 RESID 126 (V): N 119.056 119.056 121.339 -2.283 RESID 126 (V): HA 3.539 3.539 3.656 -0.117 RESID 126 (V): C 177.628 177.628 177.915 -0.287 RESID 126 (V): CA 66.601 66.601 66.827 -0.226 RESID 126 (V): CB 31.494 31.494 31.707 -0.213 RESID 126 (V): H 8.015 8.015 7.928 0.087 RESID 127 (G): N 104.644 104.644 107.639 -2.995 RESID 127 (G): C 173.933 173.933 175.626 -1.693 RESID 127 (G): CA 47.281 47.281 47.196 0.085 RESID 127 (G): H 8.248 8.248 8.177 0.071 RESID 128 (L): N 117.354 117.354 120.298 -2.944 RESID 128 (L): HA 4.012 4.012 4.193 -0.181 RESID 128 (L): C 177.443 177.443 177.844 -0.401 RESID 128 (L): CA 56.626 56.626 56.470 0.156 RESID 128 (L): CB 42.260 42.260 42.143 0.117 RESID 128 (L): H 7.568 7.568 7.838 -0.270 RESID 129 (F): N 113.971 113.971 118.177 -4.206 RESID 129 (F): HA 4.458 4.458 4.249 0.209 RESID 129 (F): C 176.216 176.216 176.393 -0.177 RESID 129 (F): CA 58.385 58.385 61.086 -2.700 RESID 129 (F): CB 39.719 39.719 39.922 -0.203 RESID 129 (F): H 7.639 7.639 7.598 0.041 RESID 130 (L): N 117.752 117.752 118.758 -1.006 RESID 130 (L): HA 4.433 4.433 4.129 0.304 RESID 130 (L): CA 54.156 54.156 54.257 -0.101 RESID 130 (L): H 8.099 8.099 7.724 0.375 RESID 131 (P): HA 4.450 4.450 4.798 -0.348 RESID 131 (P): CA 63.899 63.899 61.794 2.105 RESID 132 (P): HA 4.262 4.262 4.445 -0.183 RESID 132 (P): C 177.616 177.616 176.414 1.202 RESID 132 (P): CA 64.980 64.980 63.113 1.867 RESID 132 (P): CB 31.625 31.625 32.559 -0.934 RESID 133 (W): N 115.508 115.508 120.275 -4.767 RESID 133 (W): HA 4.592 4.592 4.286 0.306 RESID 133 (W): C 176.842 176.842 176.106 0.736 RESID 133 (W): CA 57.283 57.283 57.710 -0.427 RESID 133 (W): CB 28.596 28.596 27.628 0.968 RESID 133 (W): H 7.311 7.311 8.403 -1.092 RESID 134 (L): N 119.570 119.570 121.006 -1.436 RESID 134 (L): HA 4.177 4.177 3.862 0.315 RESID 134 (L): C 175.768 175.768 176.327 -0.559 RESID 134 (L): CA 55.621 55.621 55.914 -0.293 RESID 134 (L): CB 42.648 42.648 41.255 1.393 RESID 134 (L): H 7.453 7.453 8.927 -1.474 RESID 135 (A): N 119.004 119.004 121.935 -2.931 RESID 135 (A): HA 4.223 4.223 4.211 0.012 RESID 135 (A): C 177.170 177.170 178.134 -0.964 RESID 135 (A): CA 52.456 52.456 54.048 -1.592 RESID 135 (A): CB 19.736 19.736 19.333 0.403 RESID 135 (A): H 7.541 7.541 8.160 -0.619 RESID 136 (G): N 105.879 105.879 106.021 -0.142 RESID 136 (G): C 173.042 173.042 173.971 -0.929 RESID 136 (G): CA 45.693 45.693 44.943 0.750 RESID 136 (G): H 7.846 7.846 8.291 -0.445 N HA C CA CB H RESID 6 (L): -1.348 -0.204 ----- 2.461 -0.237 0.208 RESID 7 (P): ----- -0.179 0.409 2.587 -0.870 ----- RESID 8 (L): 1.061 -0.214 -0.496 0.297 0.429 -0.423 RESID 9 (F): 0.103 0.034 1.147 0.224 0.439 -0.025 RESID 10 (Y): -1.036 0.361 0.716 -0.315 0.220 -0.165 RESID 11 (T): -1.035 -0.162 -0.497 0.425 -0.328 0.083 RESID 12 (I): -0.584 -0.179 -1.748 1.966 1.402 0.311 RESID 13 (N): -4.638 -0.027 -2.096 -0.058 1.112 0.249 RESID 14 (L): -1.794 0.022 -0.363 -0.872 -0.177 0.038 RESID 15 (I): -1.747 -0.102 ----- 2.709 -0.697 0.642 RESID 17 (P): ----- -0.174 -0.770 1.312 0.123 ----- RESID 18 (C): -3.584 0.006 0.632 1.156 -0.613 0.100 RESID 19 (L): 3.460 -0.068 -0.214 1.060 0.419 1.252 RESID 20 (L): -1.879 0.064 -0.206 0.482 0.164 0.870 RESID 21 (I): 2.977 -0.038 -0.612 0.292 0.927 0.102 RESID 22 (S): -0.785 -0.274 0.052 1.847 0.478 0.615 RESID 23 (C): -2.156 -0.088 1.215 0.951 -0.386 -0.279 RESID 24 (L): -3.983 0.138 -0.271 -0.459 -0.196 0.336 RESID 25 (T): 0.409 -0.265 -0.850 1.006 ----- 0.415 RESID 26 (V): -2.635 -0.248 0.096 0.721 0.435 0.364 RESID 27 (L): -2.426 0.020 -1.641 0.320 1.078 -0.137 RESID 28 (V): -4.786 -0.180 -2.060 -0.735 0.857 0.256 RESID 29 (F): -4.610 0.052 -0.021 -0.516 1.175 -0.123 RESID 30 (Y): -2.113 -0.120 0.484 0.954 0.342 0.346 RESID 31 (L): -0.258 -0.188 ----- 1.858 -1.340 -0.108 RESID 34 (E): ----- ----- -0.511 0.650 ----- ----- RESID 35 (C): -2.303 -0.037 -0.626 0.276 -0.515 0.106 RESID 36 (G): -0.242 ----- -0.518 0.986 ----- 0.302 RESID 37 (E): 1.565 -0.062 -0.681 -0.266 -0.075 -0.347 RESID 38 (K): 4.120 0.096 -1.104 -1.175 -0.225 -0.251 RESID 39 (I): -2.874 -0.159 -0.808 0.403 ----- 0.336 RESID 40 (T): 1.222 -0.076 -0.391 0.457 ----- 0.803 RESID 41 (L): 0.352 -0.037 0.908 -0.138 0.222 0.444 RESID 42 (C): 0.626 -0.068 -0.381 0.917 0.133 0.545 RESID 43 (I): -3.311 0.009 -0.730 -0.202 0.005 0.747 RESID 44 (S): -0.811 -0.102 0.106 0.990 ----- -0.320 RESID 45 (V): 2.319 -0.187 -0.930 0.818 0.236 -0.092 RESID 46 (L): -0.267 -0.103 1.405 0.285 0.302 0.570 RESID 47 (L): 0.087 0.145 -0.401 -0.051 0.393 0.601 RESID 48 (S): 0.880 -0.115 -1.338 1.464 -0.155 0.153 RESID 49 (L): -2.096 0.004 -0.594 0.133 -0.312 0.427 RESID 50 (T): 0.861 -0.284 -0.615 2.080 ----- 0.023 RESID 51 (V): -2.490 -0.317 -0.227 0.980 -0.059 0.129 RESID 52 (F): -1.922 -0.168 -0.670 0.442 -0.163 -0.288 RESID 53 (L): -5.638 -0.197 1.702 -0.326 0.217 0.159 RESID 54 (L): 0.841 0.083 -0.165 0.264 0.048 0.781 RESID 55 (L): 0.431 0.192 0.140 0.172 1.298 0.777 RESID 56 (I): 0.323 -0.107 -1.183 0.364 0.669 0.677 RESID 57 (T): 0.900 -0.207 -0.278 0.763 0.407 -0.165 RESID 58 (E): -4.095 0.044 -1.171 -1.040 -0.897 -0.267 RESID 59 (I): 0.986 -0.009 -0.843 0.223 -0.081 0.249 RESID 60 (I): 0.937 0.452 ----- -1.817 2.117 0.089 RESID 61 (P): ----- -0.112 1.241 -0.072 -0.694 ----- RESID 62 (S): 3.421 -0.123 1.091 1.236 -0.573 0.431 RESID 63 (T): -6.137 -0.324 0.436 0.245 1.166 -0.506 RESID 64 (S): 0.423 -0.412 1.088 1.545 -1.713 0.622 RESID 65 (S): 1.075 -0.393 -0.283 0.950 -0.132 -0.350 RESID 66 (V): 1.445 -0.027 -0.204 -0.645 0.116 -0.045 RESID 67 (S): 3.180 -0.103 ----- 1.048 -0.882 0.389 RESID 68 (P): ----- -0.131 0.761 0.806 -0.068 ----- RESID 69 (S): -1.470 -0.193 0.163 1.741 -2.376 0.242 RESID 70 (I): -2.493 -0.052 0.998 1.720 -0.791 -0.413 RESID 71 (G): 0.275 ----- -0.853 0.324 ----- -0.008 RESID 72 (E): 0.095 -0.377 -0.006 1.713 -0.374 0.109 RESID 73 (Y): -5.145 -0.107 2.729 0.641 0.083 0.164 RESID 74 (L): 2.253 0.299 -0.944 0.526 -0.058 -0.283 RESID 75 (L): 0.175 -0.013 0.193 0.591 -0.056 0.848 RESID 76 (F): -1.688 -0.011 -0.641 0.046 0.170 0.383 RESID 77 (T): 0.548 -0.102 -0.623 1.562 ----- -0.308 RESID 78 (M): -0.343 0.019 1.077 -0.841 -0.952 0.934 RESID 79 (I): 3.252 -0.167 -1.279 1.674 0.090 1.183 RESID 80 (F): -1.498 -0.062 1.513 0.014 -0.997 0.627 RESID 81 (V): 4.299 -0.112 0.568 0.708 -0.011 0.212 RESID 82 (T): -1.118 -0.324 -0.261 1.986 -0.310 0.524 RESID 83 (L): -0.895 -0.185 -0.547 0.891 1.206 1.005 RESID 84 (S): -1.448 0.016 0.137 1.908 0.334 0.554 RESID 85 (I): 2.689 -0.210 -0.498 0.597 -0.072 0.419 RESID 86 (V): -1.846 -0.176 -0.135 0.991 -0.561 0.930 RESID 87 (I): -2.351 -0.122 -1.103 2.289 1.217 0.059 RESID 88 (T): -0.964 -0.597 -1.213 1.483 -0.551 -0.631 RESID 89 (V): -3.423 -0.285 0.071 0.877 -0.156 0.644 RESID 90 (F): -2.973 0.237 -0.012 -0.097 0.799 0.197 RESID 91 (V): -2.765 0.073 -0.598 -0.516 0.157 0.655 RESID 92 (L): -1.679 -0.021 -1.003 -0.540 -0.447 0.256 RESID 93 (N): 0.478 0.043 -0.387 -0.282 -0.138 -0.086 RESID 94 (V): -0.036 0.229 1.624 -1.034 1.208 -0.415 RESID 95 (H): -2.813 0.207 0.578 0.464 -1.740 -0.004 RESID 96 (H): 4.714 -0.037 ----- -0.015 -0.224 0.460 RESID 97 (R): -2.825 0.015 -0.136 -0.682 0.476 -0.044 RESID 98 (S): 0.482 0.491 ----- -1.403 -0.203 -0.371 RESID 99 (P): ----- 0.035 0.358 -0.378 -0.212 ----- RESID 100 (E): 1.347 0.167 1.118 0.103 0.575 -0.105 RESID 101 (T): 0.241 -0.402 0.135 0.201 0.957 -0.333 RESID 102 (H): -0.929 -0.108 0.239 1.697 -1.820 0.322 RESID 103 (T): 1.866 0.000 1.059 0.812 0.291 -0.128 RESID 104 (G): -0.684 ----- 0.905 0.059 ----- 0.041 RESID 105 (G): -1.845 ----- 0.395 0.577 ----- -0.084 RESID 106 (G): 0.387 ----- 0.746 1.137 ----- 0.215 RESID 107 (G): -2.227 ----- -0.098 -0.503 ----- 0.370 RESID 108 (G): -0.908 ----- 0.222 1.223 ----- -0.453 RESID 109 (I): 0.383 0.004 -0.934 -0.654 0.019 0.258 RESID 110 (D): 1.548 -0.359 -0.655 -1.202 0.145 -0.185 RESID 111 (R): 0.179 -0.275 -1.182 -0.136 0.226 -0.625 RESID 112 (I): -1.673 -0.299 -0.437 2.577 0.814 0.004 RESID 113 (F): -3.716 -0.007 -0.132 -0.920 -0.371 0.040 RESID 114 (L): 1.094 0.040 -0.082 0.396 0.749 -0.058 RESID 115 (W): -1.998 0.003 0.317 1.127 -1.256 0.357 RESID 116 (M): -1.820 -0.160 -0.769 0.201 -0.828 0.755 RESID 117 (F): 0.932 0.004 -0.254 -0.699 1.019 0.624 RESID 118 (I): 4.333 -0.561 -0.207 1.804 -0.202 0.608 RESID 119 (I): -2.529 -0.389 -0.098 0.793 -0.757 0.997 RESID 120 (V): 1.718 -0.322 0.066 1.924 0.859 0.388 RESID 121 (C): -2.811 -0.196 0.433 0.421 -0.315 0.422 RESID 122 (L): 0.895 -0.186 -0.689 0.753 0.690 0.824 RESID 123 (L): -1.396 -0.064 0.261 -0.345 1.090 0.895 RESID 124 (G): -0.220 ----- -1.974 -0.218 ----- 0.283 RESID 125 (T): -3.777 -0.135 -0.211 0.365 -0.649 0.308 RESID 126 (V): -2.283 -0.117 -0.287 -0.226 -0.213 0.087 RESID 127 (G): -2.995 ----- -1.693 0.085 ----- 0.071 RESID 128 (L): -2.944 -0.181 -0.401 0.156 0.117 -0.270 RESID 129 (F): -4.206 0.209 -0.177 -2.700 -0.203 0.041 RESID 130 (L): -1.006 0.304 ----- -0.101 ----- 0.375 RESID 131 (P): ----- -0.348 ----- 2.105 ----- ----- RESID 132 (P): ----- -0.183 1.202 1.867 -0.934 ----- RESID 133 (W): -4.767 0.306 0.736 -0.427 0.968 -1.092 RESID 134 (L): -1.436 0.315 -0.559 -0.293 1.393 -1.474 RESID 135 (A): -2.931 0.012 -0.964 -1.592 0.403 -0.619 RESID 136 (G): -0.142 ----- -0.929 0.750 ----- -0.445 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 121 Average Difference: 0.753 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 130 Average Difference: 0.070 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 120 Average Difference: 0.137 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 129 Average Difference: -0.473 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 110 Average Difference: -0.040 +/- 0.752 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 121 Average Difference: -0.179 +/- 0.456 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.120 1.507 RESID 5 (E): HA 4.208 4.208 4.355 -0.147 RESID 5 (E): C 176.581 176.581 174.968 1.613 RESID 5 (E): CA 57.045 57.045 56.452 0.593 RESID 5 (E): CB 30.038 30.038 29.327 0.711 RESID 5 (E): H 8.003 8.003 8.292 -0.289 RESID 6 (L): N 121.267 121.267 121.626 -0.359 RESID 6 (L): HA 4.425 4.425 4.417 0.008 RESID 6 (L): CA 55.635 55.635 53.397 2.238 RESID 6 (L): CB 41.296 41.296 41.325 -0.029 RESID 6 (L): H 8.104 8.104 7.827 0.277 RESID 7 (P): HA 4.399 4.399 4.563 -0.164 RESID 7 (P): C 178.408 178.408 177.590 0.818 RESID 7 (P): CA 64.712 64.712 62.123 2.589 RESID 7 (P): CB 31.917 31.917 32.696 -0.778 RESID 8 (L): N 121.835 121.835 120.107 1.728 RESID 8 (L): HA 4.089 4.089 4.263 -0.174 RESID 8 (L): C 177.902 177.902 178.550 -0.648 RESID 8 (L): CA 58.105 58.105 57.548 0.557 RESID 8 (L): CB 41.607 41.607 41.201 0.406 RESID 8 (L): H 8.162 8.162 8.471 -0.309 RESID 9 (F): N 118.342 118.342 118.654 -0.312 RESID 9 (F): HA 4.189 4.189 4.173 0.016 RESID 9 (F): C 177.596 177.596 177.038 0.558 RESID 9 (F): CA 61.114 61.114 61.236 -0.122 RESID 9 (F): CB 38.727 38.727 38.194 0.533 RESID 9 (F): H 8.318 8.318 8.356 -0.038 RESID 10 (Y): N 117.584 117.584 117.682 -0.098 RESID 10 (Y): HA 4.154 4.154 3.812 0.342 RESID 10 (Y): C 177.630 177.630 177.394 0.236 RESID 10 (Y): CA 61.036 61.036 60.873 0.163 RESID 10 (Y): CB 38.660 38.660 37.951 0.709 RESID 10 (Y): H 8.105 8.105 7.677 0.428 RESID 11 (T): N 115.563 115.563 116.619 -1.056 RESID 11 (T): HA 3.871 3.871 4.024 -0.153 RESID 11 (T): C 175.955 175.955 176.542 -0.587 RESID 11 (T): CA 67.290 67.290 66.755 0.535 RESID 11 (T): CB 68.201 68.201 68.582 -0.381 RESID 11 (T): H 7.915 7.915 7.819 0.096 RESID 12 (I): N 119.727 119.727 120.149 -0.422 RESID 12 (I): HA 3.699 3.699 3.900 -0.201 RESID 12 (I): C 175.773 175.773 177.469 -1.696 RESID 12 (I): CA 64.699 64.699 62.371 2.328 RESID 12 (I): CB 38.096 38.096 36.757 1.339 RESID 12 (I): H 8.186 8.186 7.907 0.279 RESID 13 (N): N 114.190 114.190 118.809 -4.619 RESID 13 (N): HA 4.422 4.422 4.478 -0.056 RESID 13 (N): C 174.786 174.786 176.861 -2.075 RESID 13 (N): CA 55.555 55.555 55.836 -0.281 RESID 13 (N): CB 39.358 39.358 38.607 0.751 RESID 13 (N): H 7.601 7.601 7.410 0.191 RESID 14 (L): N 115.031 115.031 116.813 -1.782 RESID 14 (L): HA 4.196 4.196 4.154 0.042 RESID 14 (L): C 177.540 177.540 177.797 -0.257 RESID 14 (L): CA 56.407 56.407 57.346 -0.939 RESID 14 (L): CB 41.842 41.842 42.142 -0.300 RESID 14 (L): H 7.390 7.390 7.463 -0.073 RESID 15 (I): N 118.223 118.223 119.593 -1.370 RESID 15 (I): HA 3.613 3.613 3.703 -0.090 RESID 15 (I): CA 65.720 65.720 63.434 2.286 RESID 15 (I): CB 37.612 37.612 38.591 -0.979 RESID 15 (I): H 8.123 8.123 7.503 0.620 RESID 17 (P): HA 4.069 4.069 4.322 -0.253 RESID 17 (P): C 177.721 177.721 178.932 -1.211 RESID 17 (P): CA 66.761 66.761 65.417 1.344 RESID 17 (P): CB 30.742 30.742 30.719 0.023 RESID 18 (C): N 113.538 113.538 117.392 -3.854 RESID 18 (C): HA 4.008 4.008 4.068 -0.060 RESID 18 (C): C 177.683 177.683 177.295 0.388 RESID 18 (C): CA 64.500 64.500 63.574 0.926 RESID 18 (C): CB 26.873 26.873 27.111 -0.238 RESID 18 (C): H 7.410 7.410 7.412 -0.002 RESID 19 (L): N 122.545 122.545 119.522 3.023 RESID 19 (L): HA 3.999 3.999 4.079 -0.080 RESID 19 (L): C 178.608 178.608 178.918 -0.310 RESID 19 (L): CA 58.421 58.421 57.329 1.092 RESID 19 (L): CB 41.844 41.844 41.370 0.474 RESID 19 (L): H 8.635 8.635 7.397 1.238 RESID 20 (L): N 119.404 119.404 120.900 -1.496 RESID 20 (L): HA 4.006 4.006 3.882 0.124 RESID 20 (L): C 178.540 178.540 179.138 -0.598 RESID 20 (L): CA 58.799 58.799 58.265 0.534 RESID 20 (L): CB 41.999 41.999 42.116 -0.117 RESID 20 (L): H 8.392 8.392 7.480 0.912 RESID 21 (I): N 117.335 117.335 114.048 3.287 RESID 21 (I): HA 3.651 3.651 3.704 -0.053 RESID 21 (I): C 177.249 177.249 177.387 -0.138 RESID 21 (I): CA 65.261 65.261 64.525 0.736 RESID 21 (I): CB 37.960 37.960 37.238 0.722 RESID 21 (I): H 8.403 8.403 8.345 0.058 RESID 22 (S): N 116.385 116.385 117.875 -1.490 RESID 22 (S): HA 4.056 4.056 4.140 -0.084 RESID 22 (S): C 176.813 176.813 176.653 0.160 RESID 22 (S): CA 63.866 63.866 61.545 2.321 RESID 22 (S): CB 62.898 62.898 63.221 -0.323 RESID 22 (S): H 8.271 8.271 7.554 0.717 RESID 23 (C): N 119.001 119.001 121.347 -2.346 RESID 23 (C): HA 3.990 3.990 4.099 -0.109 RESID 23 (C): C 177.594 177.594 176.993 0.601 RESID 23 (C): CA 64.429 64.429 62.970 1.459 RESID 23 (C): CB 26.940 26.940 26.136 0.804 RESID 23 (C): H 8.161 8.161 8.666 -0.505 RESID 24 (L): N 117.814 117.814 121.249 -3.435 RESID 24 (L): HA 3.977 3.977 3.898 0.079 RESID 24 (L): C 177.944 177.944 178.927 -0.983 RESID 24 (L): CA 58.287 58.287 58.694 -0.407 RESID 24 (L): CB 41.903 41.903 41.103 0.800 RESID 24 (L): H 8.106 8.106 7.680 0.426 RESID 25 (T): N 115.670 115.670 114.567 1.103 RESID 25 (T): HA 3.687 3.687 3.883 -0.196 RESID 25 (T): C 175.845 175.845 176.951 -1.106 RESID 25 (T): CA 68.306 68.306 66.268 2.038 RESID 25 (T): H 7.924 7.924 7.577 0.347 RESID 26 (V): N 118.809 118.809 121.090 -2.281 RESID 26 (V): HA 3.515 3.515 3.831 -0.316 RESID 26 (V): C 177.530 177.530 177.481 0.049 RESID 26 (V): CA 67.281 67.281 65.762 1.519 RESID 26 (V): CB 31.724 31.724 31.262 0.462 RESID 26 (V): H 7.764 7.764 7.269 0.495 RESID 27 (L): N 117.958 117.958 121.482 -3.524 RESID 27 (L): HA 4.036 4.036 4.068 -0.032 RESID 27 (L): C 178.163 178.163 178.891 -0.728 RESID 27 (L): CA 58.509 58.509 58.402 0.107 RESID 27 (L): CB 41.919 41.919 41.080 0.839 RESID 27 (L): H 7.912 7.912 7.996 -0.084 RESID 28 (V): N 114.472 114.472 117.600 -3.128 RESID 28 (V): HA 3.535 3.535 3.755 -0.220 RESID 28 (V): C 176.871 176.871 177.274 -0.403 RESID 28 (V): CA 65.977 65.977 65.829 0.148 RESID 28 (V): CB 31.934 31.934 31.569 0.365 RESID 28 (V): H 7.892 7.892 7.497 0.395 RESID 29 (F): N 115.206 115.206 115.553 -0.347 RESID 29 (F): HA 4.203 4.203 4.199 0.004 RESID 29 (F): C 176.614 176.614 176.554 0.060 RESID 29 (F): CA 60.964 60.964 59.488 1.476 RESID 29 (F): CB 39.752 39.752 38.424 1.328 RESID 29 (F): H 7.748 7.748 7.714 0.034 RESID 30 (Y): N 115.975 115.975 119.023 -3.048 RESID 30 (Y): HA 4.322 4.322 4.563 -0.241 RESID 30 (Y): C 175.553 175.553 176.018 -0.465 RESID 30 (Y): CA 59.598 59.598 59.737 -0.139 RESID 30 (Y): CB 39.763 39.763 40.233 -0.470 RESID 30 (Y): H 7.985 7.985 7.635 0.350 RESID 31 (L): N 120.780 120.780 120.266 0.514 RESID 31 (L): HA 4.427 4.427 4.642 -0.215 RESID 31 (L): CA 54.665 54.665 52.758 1.907 RESID 31 (L): CB 42.388 42.388 43.668 -1.280 RESID 31 (L): H 7.643 7.643 7.621 0.022 RESID 34 (E): C 176.271 176.271 175.549 0.722 RESID 34 (E): CA 57.590 57.590 55.746 1.844 RESID 35 (C): N 116.430 116.430 120.856 -4.426 RESID 35 (C): HA 4.367 4.367 4.667 -0.300 RESID 35 (C): C 175.198 175.198 176.198 -1.000 RESID 35 (C): CA 60.293 60.293 58.649 1.644 RESID 35 (C): CB 28.130 28.130 28.640 -0.510 RESID 35 (C): H 7.970 7.970 8.585 -0.615 RESID 36 (G): N 108.315 108.315 109.359 -1.044 RESID 36 (G): C 174.610 174.610 175.306 -0.696 RESID 36 (G): CA 46.004 46.004 46.522 -0.518 RESID 36 (G): H 8.120 8.120 8.269 -0.149 RESID 37 (E): N 121.347 121.347 120.604 0.743 RESID 37 (E): HA 4.047 4.047 4.050 -0.003 RESID 37 (E): C 177.338 177.338 179.038 -1.700 RESID 37 (E): CA 58.507 58.507 59.713 -1.206 RESID 37 (E): CB 29.570 29.570 29.460 0.110 RESID 37 (E): H 8.423 8.423 8.786 -0.363 RESID 38 (K): N 123.788 123.788 119.611 4.177 RESID 38 (K): HA 4.196 4.196 4.143 0.053 RESID 38 (K): C 177.976 177.976 178.972 -0.996 RESID 38 (K): CA 58.273 58.273 59.925 -1.652 RESID 38 (K): CB 31.649 31.649 32.054 -0.405 RESID 38 (K): H 8.211 8.211 8.262 -0.051 RESID 39 (I): N 115.675 115.675 119.015 -3.340 RESID 39 (I): HA 3.608 3.608 3.860 -0.252 RESID 39 (I): C 177.204 177.204 178.260 -1.056 RESID 39 (I): CA 65.501 65.501 64.225 1.276 RESID 39 (I): H 7.933 7.933 7.582 0.351 RESID 40 (T): N 117.411 117.411 116.168 1.243 RESID 40 (T): HA 3.844 3.844 4.001 -0.157 RESID 40 (T): C 175.983 175.983 176.934 -0.951 RESID 40 (T): CA 67.360 67.360 66.130 1.230 RESID 40 (T): H 8.362 8.362 7.804 0.558 RESID 41 (L): N 123.059 123.059 123.038 0.021 RESID 41 (L): HA 4.016 4.016 4.108 -0.092 RESID 41 (L): C 178.914 178.914 177.945 0.969 RESID 41 (L): CA 58.366 58.366 58.240 0.126 RESID 41 (L): CB 42.050 42.050 41.948 0.102 RESID 41 (L): H 8.282 8.282 8.029 0.253 RESID 42 (C): N 118.762 118.762 118.232 0.530 RESID 42 (C): HA 3.936 3.936 3.965 -0.029 RESID 42 (C): C 176.607 176.607 176.659 -0.052 RESID 42 (C): CA 64.317 64.317 63.987 0.330 RESID 42 (C): CB 26.919 26.919 27.566 -0.647 RESID 42 (C): H 8.195 8.195 7.805 0.390 RESID 43 (I): N 117.589 117.589 120.081 -2.492 RESID 43 (I): HA 3.607 3.607 3.620 -0.013 RESID 43 (I): C 177.323 177.323 178.241 -0.918 RESID 43 (I): CA 65.249 65.249 65.646 -0.397 RESID 43 (I): CB 38.038 38.038 37.728 0.310 RESID 43 (I): H 8.428 8.428 7.645 0.783 RESID 44 (S): N 115.950 115.950 115.992 -0.042 RESID 44 (S): HA 4.012 4.012 4.214 -0.202 RESID 44 (S): C 176.965 176.965 176.882 0.083 RESID 44 (S): CA 63.575 63.575 62.083 1.492 RESID 44 (S): H 7.984 7.984 7.549 0.435 RESID 45 (V): N 123.544 123.544 121.896 1.648 RESID 45 (V): HA 3.548 3.548 3.865 -0.317 RESID 45 (V): C 177.139 177.139 179.078 -1.939 RESID 45 (V): CA 67.233 67.233 65.640 1.593 RESID 45 (V): CB 31.642 31.642 31.444 0.198 RESID 45 (V): H 8.280 8.280 8.271 0.009 RESID 46 (L): N 119.883 119.883 120.773 -0.890 RESID 46 (L): HA 3.943 3.943 4.082 -0.139 RESID 46 (L): C 180.125 180.125 178.452 1.673 RESID 46 (L): CA 58.600 58.600 57.838 0.762 RESID 46 (L): CB 42.012 42.012 41.948 0.064 RESID 46 (L): H 8.117 8.117 7.968 0.149 RESID 47 (L): N 120.193 120.193 119.484 0.709 RESID 47 (L): HA 4.004 4.004 3.917 0.087 RESID 47 (L): C 178.370 178.370 178.421 -0.051 RESID 47 (L): CA 58.426 58.426 58.303 0.123 RESID 47 (L): CB 42.055 42.055 41.733 0.323 RESID 47 (L): H 8.933 8.933 7.878 1.055 RESID 48 (S): N 115.861 115.861 115.652 0.209 RESID 48 (S): HA 4.013 4.013 4.163 -0.150 RESID 48 (S): C 175.642 175.642 176.604 -0.962 RESID 48 (S): CA 63.571 63.571 62.111 1.460 RESID 48 (S): CB 62.879 62.879 62.615 0.264 RESID 48 (S): H 7.996 7.996 7.748 0.248 RESID 49 (L): N 120.673 120.673 122.515 -1.842 RESID 49 (L): HA 4.035 4.035 4.048 -0.013 RESID 49 (L): C 178.229 178.229 178.831 -0.602 RESID 49 (L): CA 58.283 58.283 58.283 0.000 RESID 49 (L): CB 41.946 41.946 42.115 -0.169 RESID 49 (L): H 8.352 8.352 7.690 0.662 RESID 50 (T): N 115.582 115.582 114.523 1.059 RESID 50 (T): HA 3.672 3.672 4.081 -0.409 RESID 50 (T): C 175.877 175.877 176.310 -0.433 RESID 50 (T): CA 68.628 68.628 66.284 2.344 RESID 50 (T): H 7.937 7.937 7.650 0.287 RESID 51 (V): N 119.774 119.774 122.825 -3.051 RESID 51 (V): HA 3.498 3.498 3.801 -0.303 RESID 51 (V): C 177.162 177.162 177.061 0.101 RESID 51 (V): CA 67.585 67.585 66.490 1.095 RESID 51 (V): CB 31.521 31.521 31.743 -0.222 RESID 51 (V): H 8.115 8.115 7.805 0.310 RESID 52 (F): N 118.808 118.808 119.888 -1.080 RESID 52 (F): HA 4.122 4.122 4.294 -0.172 RESID 52 (F): C 176.697 176.697 177.073 -0.376 RESID 52 (F): CA 61.771 61.771 61.257 0.514 RESID 52 (F): CB 39.262 39.262 39.441 -0.180 RESID 52 (F): H 8.256 8.256 8.573 -0.317 RESID 53 (L): N 117.267 117.267 121.306 -4.039 RESID 53 (L): HA 3.893 3.893 4.160 -0.267 RESID 53 (L): C 179.319 179.319 177.946 1.373 RESID 53 (L): CA 57.985 57.985 58.187 -0.202 RESID 53 (L): CB 41.827 41.827 41.499 0.328 RESID 53 (L): H 8.443 8.443 7.703 0.740 RESID 54 (L): N 119.762 119.762 119.131 0.631 RESID 54 (L): HA 4.054 4.054 3.954 0.100 RESID 54 (L): C 178.827 178.827 178.967 -0.140 RESID 54 (L): CA 58.105 58.105 58.137 -0.032 RESID 54 (L): CB 41.947 41.947 41.829 0.118 RESID 54 (L): H 8.205 8.205 7.416 0.789 RESID 55 (L): N 118.585 118.585 118.363 0.222 RESID 55 (L): HA 4.077 4.077 3.813 0.264 RESID 55 (L): C 178.909 178.909 178.643 0.266 RESID 55 (L): CA 58.108 58.108 57.758 0.350 RESID 55 (L): CB 41.979 41.979 41.545 0.434 RESID 55 (L): H 8.179 8.179 7.339 0.840 RESID 56 (I): N 116.079 116.079 115.011 1.068 RESID 56 (I): HA 3.729 3.729 3.873 -0.144 RESID 56 (I): C 176.988 176.988 177.980 -0.992 RESID 56 (I): CA 64.257 64.257 63.561 0.696 RESID 56 (I): CB 37.417 37.417 36.846 0.571 RESID 56 (I): H 8.040 8.040 7.405 0.635 RESID 57 (T): N 110.105 110.105 109.074 1.031 RESID 57 (T): HA 4.015 4.015 4.229 -0.214 RESID 57 (T): C 175.435 175.435 175.785 -0.350 RESID 57 (T): CA 65.067 65.067 64.272 0.795 RESID 57 (T): CB 69.179 69.179 68.824 0.355 RESID 57 (T): H 7.655 7.655 7.779 -0.124 RESID 58 (E): N 117.313 117.313 121.464 -4.151 RESID 58 (E): HA 4.333 4.333 4.273 0.060 RESID 58 (E): C 176.940 176.940 178.139 -1.199 RESID 58 (E): CA 57.068 57.068 58.183 -1.115 RESID 58 (E): CB 29.396 29.396 30.256 -0.860 RESID 58 (E): H 7.521 7.521 7.821 -0.300 RESID 59 (I): N 114.870 114.870 113.876 0.994 RESID 59 (I): HA 4.089 4.089 4.038 0.051 RESID 59 (I): C 175.456 175.456 176.062 -0.606 RESID 59 (I): CA 62.434 62.434 62.028 0.406 RESID 59 (I): CB 38.657 38.657 38.641 0.016 RESID 59 (I): H 7.579 7.579 7.203 0.376 RESID 60 (I): N 119.354 119.354 117.679 1.675 RESID 60 (I): HA 4.304 4.304 3.820 0.484 RESID 60 (I): CA 59.617 59.617 61.480 -1.863 RESID 60 (I): CB 38.862 38.862 36.522 2.340 RESID 60 (I): H 7.629 7.629 7.540 0.089 RESID 61 (P): HA 4.400 4.400 4.463 -0.063 RESID 61 (P): C 177.144 177.144 177.155 -0.011 RESID 61 (P): CA 63.808 63.808 65.106 -1.298 RESID 61 (P): CB 31.882 31.882 32.509 -0.627 RESID 62 (S): N 114.474 114.474 109.063 5.411 RESID 62 (S): HA 4.434 4.434 4.403 0.031 RESID 62 (S): C 175.161 175.161 173.346 1.815 RESID 62 (S): CA 59.047 59.047 59.089 -0.042 RESID 62 (S): CB 63.704 63.704 63.555 0.149 RESID 62 (S): H 8.186 8.186 7.906 0.280 RESID 63 (T): N 113.573 113.573 113.800 -0.227 RESID 63 (T): HA 4.319 4.319 4.032 0.287 RESID 63 (T): C 174.834 174.834 174.269 0.565 RESID 63 (T): CA 62.377 62.377 63.307 -0.930 RESID 63 (T): CB 69.422 69.422 67.434 1.988 RESID 63 (T): H 7.963 7.963 8.088 -0.125 RESID 64 (S): N 116.598 116.598 115.856 0.742 RESID 64 (S): HA 4.428 4.428 4.677 -0.249 RESID 64 (S): C 174.618 174.618 174.745 -0.127 RESID 64 (S): CA 59.045 59.045 56.859 2.186 RESID 64 (S): CB 63.700 63.700 65.249 -1.549 RESID 64 (S): H 8.052 8.052 7.855 0.197 RESID 65 (S): N 116.673 116.673 117.269 -0.596 RESID 65 (S): HA 4.432 4.432 4.687 -0.255 RESID 65 (S): C 174.335 174.335 174.825 -0.490 RESID 65 (S): CA 58.927 58.927 58.382 0.545 RESID 65 (S): CB 63.621 63.621 63.843 -0.222 RESID 65 (S): H 8.114 8.114 8.639 -0.525 RESID 66 (V): N 119.054 119.054 118.595 0.459 RESID 66 (V): HA 4.170 4.170 4.303 -0.133 RESID 66 (V): C 175.278 175.278 175.303 -0.025 RESID 66 (V): CA 62.062 62.062 61.475 0.587 RESID 66 (V): CB 32.629 32.629 32.964 -0.335 RESID 66 (V): H 7.740 7.740 7.414 0.326 RESID 67 (S): N 118.882 118.882 113.050 5.832 RESID 67 (S): HA 4.704 4.704 4.250 0.454 RESID 67 (S): CA 56.715 56.715 58.284 -1.569 RESID 67 (S): CB 63.624 63.624 63.124 0.500 RESID 67 (S): H 8.060 8.060 8.217 -0.157 RESID 68 (P): HA 4.400 4.400 4.394 0.006 RESID 68 (P): C 176.925 176.925 176.189 0.736 RESID 68 (P): CA 63.748 63.748 63.251 0.497 RESID 68 (P): CB 32.005 32.005 31.547 0.458 RESID 69 (S): N 114.930 114.930 117.275 -2.345 RESID 69 (S): HA 4.422 4.422 4.712 -0.290 RESID 69 (S): C 175.617 175.617 174.761 0.856 RESID 69 (S): CA 58.697 58.697 57.436 1.261 RESID 69 (S): CB 63.804 63.804 66.093 -2.289 RESID 69 (S): H 8.205 8.205 7.958 0.247 RESID 70 (I): N 120.840 120.840 123.982 -3.142 RESID 70 (I): HA 3.992 3.992 4.014 -0.022 RESID 70 (I): C 177.524 177.524 176.410 1.114 RESID 70 (I): CA 64.335 64.335 62.282 2.053 RESID 70 (I): CB 37.460 37.460 38.184 -0.724 RESID 70 (I): H 8.283 8.283 8.709 -0.426 RESID 71 (G): N 107.823 107.823 107.868 -0.045 RESID 71 (G): C 175.296 175.296 176.061 -0.765 RESID 71 (G): CA 47.455 47.455 47.125 0.330 RESID 71 (G): H 8.557 8.557 8.632 -0.075 RESID 72 (E): N 120.835 120.835 121.115 -0.280 RESID 72 (E): HA 3.847 3.847 4.232 -0.385 RESID 72 (E): C 178.198 178.198 178.285 -0.087 RESID 72 (E): CA 60.117 60.117 58.297 1.821 RESID 72 (E): CB 29.393 29.393 29.752 -0.359 RESID 72 (E): H 7.922 7.922 7.743 0.179 RESID 73 (Y): N 117.375 117.375 122.142 -4.767 RESID 73 (Y): HA 4.162 4.162 4.218 -0.056 RESID 73 (Y): C 179.912 179.912 177.191 2.721 RESID 73 (Y): CA 62.155 62.155 61.330 0.825 RESID 73 (Y): CB 38.766 38.766 38.548 0.218 RESID 73 (Y): H 8.062 8.062 7.872 0.190 RESID 74 (L): N 121.493 121.493 118.996 2.497 RESID 74 (L): HA 4.049 4.049 3.668 0.381 RESID 74 (L): C 178.063 178.063 178.936 -0.873 RESID 74 (L): CA 58.495 58.495 57.779 0.716 RESID 74 (L): CB 41.847 41.847 41.778 0.069 RESID 74 (L): H 8.552 8.552 8.635 -0.083 RESID 75 (L): N 120.375 120.375 120.516 -0.141 RESID 75 (L): HA 4.040 4.040 4.074 -0.034 RESID 75 (L): C 178.515 178.515 178.222 0.293 RESID 75 (L): CA 58.638 58.638 58.197 0.441 RESID 75 (L): CB 42.039 42.039 42.044 -0.005 RESID 75 (L): H 8.276 8.276 7.521 0.755 RESID 76 (F): N 116.626 116.626 117.712 -1.086 RESID 76 (F): HA 4.079 4.079 4.170 -0.091 RESID 76 (F): C 177.399 177.399 177.871 -0.472 RESID 76 (F): CA 61.734 61.734 61.738 -0.004 RESID 76 (F): CB 38.741 38.741 38.538 0.203 RESID 76 (F): H 8.454 8.454 8.293 0.161 RESID 77 (T): N 116.080 116.080 116.435 -0.355 RESID 77 (T): HA 3.687 3.687 3.957 -0.270 RESID 77 (T): C 176.018 176.018 176.101 -0.083 RESID 77 (T): CA 68.640 68.640 66.905 1.735 RESID 77 (T): H 8.224 8.224 8.396 -0.172 RESID 78 (M): N 119.394 119.394 120.771 -1.377 RESID 78 (M): HA 4.129 4.129 4.030 0.099 RESID 78 (M): C 179.608 179.608 178.625 0.983 RESID 78 (M): CA 58.831 58.831 59.721 -0.890 RESID 78 (M): CB 31.590 31.590 32.533 -0.943 RESID 78 (M): H 8.372 8.372 7.550 0.822 RESID 79 (I): N 121.819 121.819 118.635 3.184 RESID 79 (I): HA 3.550 3.550 3.721 -0.171 RESID 79 (I): C 176.426 176.426 177.517 -1.091 RESID 79 (I): CA 65.876 65.876 64.745 1.131 RESID 79 (I): CB 37.673 37.673 37.665 0.008 RESID 79 (I): H 8.391 8.391 7.642 0.749 RESID 80 (F): N 119.916 119.916 121.005 -1.089 RESID 80 (F): HA 4.053 4.053 4.181 -0.128 RESID 80 (F): C 178.568 178.568 177.028 1.540 RESID 80 (F): CA 62.307 62.307 62.126 0.181 RESID 80 (F): CB 38.774 38.774 39.391 -0.617 RESID 80 (F): H 8.479 8.479 7.296 1.183 RESID 81 (V): N 120.191 120.191 116.531 3.660 RESID 81 (V): HA 3.453 3.453 3.658 -0.205 RESID 81 (V): C 178.225 178.225 177.686 0.539 RESID 81 (V): CA 67.408 67.408 65.815 1.593 RESID 81 (V): CB 31.556 31.556 30.307 1.249 RESID 81 (V): H 8.928 8.928 8.585 0.343 RESID 82 (T): N 115.930 115.930 117.578 -1.648 RESID 82 (T): HA 3.636 3.636 3.943 -0.307 RESID 82 (T): C 176.420 176.420 176.676 -0.256 RESID 82 (T): CA 68.570 68.570 66.811 1.758 RESID 82 (T): CB 68.202 68.202 68.624 -0.422 RESID 82 (T): H 7.969 7.969 7.422 0.547 RESID 83 (L): N 119.780 119.780 120.268 -0.488 RESID 83 (L): HA 3.847 3.847 3.903 -0.056 RESID 83 (L): C 178.214 178.214 178.304 -0.090 RESID 83 (L): CA 58.237 58.237 57.301 0.936 RESID 83 (L): CB 41.791 41.791 41.292 0.499 RESID 83 (L): H 8.483 8.483 7.393 1.090 RESID 84 (S): N 114.559 114.559 116.223 -1.664 RESID 84 (S): HA 4.099 4.099 4.029 0.070 RESID 84 (S): C 176.799 176.799 176.731 0.068 RESID 84 (S): CA 63.609 63.609 61.771 1.838 RESID 84 (S): CB 63.110 63.110 63.106 0.004 RESID 84 (S): H 8.023 8.023 8.094 -0.071 RESID 85 (I): N 123.962 123.962 122.341 1.621 RESID 85 (I): HA 3.604 3.604 3.906 -0.302 RESID 85 (I): C 177.487 177.487 178.093 -0.606 RESID 85 (I): CA 65.759 65.759 64.988 0.771 RESID 85 (I): CB 37.887 37.887 37.822 0.066 RESID 85 (I): H 8.054 8.054 8.333 -0.279 RESID 86 (V): N 118.744 118.744 120.667 -1.923 RESID 86 (V): HA 3.519 3.519 3.818 -0.299 RESID 86 (V): C 177.557 177.557 177.911 -0.354 RESID 86 (V): CA 67.535 67.535 66.415 1.120 RESID 86 (V): CB 31.466 31.466 31.688 -0.222 RESID 86 (V): H 8.158 8.158 7.326 0.832 RESID 87 (I): N 117.206 117.206 119.759 -2.553 RESID 87 (I): HA 3.604 3.604 3.719 -0.115 RESID 87 (I): C 177.283 177.283 178.476 -1.193 RESID 87 (I): CA 65.676 65.676 63.665 2.011 RESID 87 (I): CB 37.589 37.589 36.330 1.259 RESID 87 (I): H 8.459 8.459 8.337 0.122 RESID 88 (T): N 116.158 116.158 117.309 -1.151 RESID 88 (T): HA 3.672 3.672 4.246 -0.574 RESID 88 (T): C 175.485 175.485 176.699 -1.214 RESID 88 (T): CA 68.549 68.549 67.304 1.245 RESID 88 (T): CB 68.127 68.127 68.693 -0.566 RESID 88 (T): H 7.776 7.776 8.495 -0.719 RESID 89 (V): N 117.985 117.985 121.152 -3.167 RESID 89 (V): HA 3.543 3.543 3.822 -0.279 RESID 89 (V): C 177.393 177.393 177.307 0.086 RESID 89 (V): CA 66.590 66.590 65.525 1.065 RESID 89 (V): CB 31.778 31.778 31.935 -0.157 RESID 89 (V): H 8.206 8.206 7.538 0.668 RESID 90 (F): N 116.709 116.709 119.717 -3.008 RESID 90 (F): HA 4.378 4.378 4.189 0.189 RESID 90 (F): C 177.305 177.305 177.594 -0.289 RESID 90 (F): CA 61.119 61.119 61.878 -0.759 RESID 90 (F): CB 39.385 39.385 38.326 1.059 RESID 90 (F): H 7.956 7.956 7.782 0.174 RESID 91 (V): N 116.565 116.565 119.634 -3.069 RESID 91 (V): HA 3.835 3.835 3.794 0.041 RESID 91 (V): C 176.927 176.927 177.002 -0.075 RESID 91 (V): CA 65.347 65.347 65.774 -0.427 RESID 91 (V): CB 31.867 31.867 32.097 -0.230 RESID 91 (V): H 8.239 8.239 7.685 0.554 RESID 92 (L): N 117.443 117.443 118.322 -0.879 RESID 92 (L): HA 4.194 4.194 4.207 -0.013 RESID 92 (L): C 177.180 177.180 178.118 -0.938 RESID 92 (L): CA 56.184 56.184 56.300 -0.116 RESID 92 (L): CB 41.944 41.944 42.243 -0.299 RESID 92 (L): H 7.967 7.967 7.698 0.269 RESID 93 (N): N 116.705 116.705 117.299 -0.594 RESID 93 (N): HA 4.647 4.647 4.532 0.115 RESID 93 (N): C 175.129 175.129 176.100 -0.971 RESID 93 (N): CA 53.854 53.854 54.794 -0.940 RESID 93 (N): CB 39.395 39.395 39.706 -0.311 RESID 93 (N): H 7.683 7.683 7.743 -0.060 RESID 94 (V): N 118.224 118.224 117.739 0.485 RESID 94 (V): HA 3.961 3.961 3.761 0.200 RESID 94 (V): C 175.600 175.600 174.664 0.936 RESID 94 (V): CA 62.825 62.825 63.876 -1.051 RESID 94 (V): CB 32.214 32.214 31.645 0.569 RESID 94 (V): H 7.627 7.627 8.105 -0.478 RESID 95 (H): N 120.999 120.999 123.312 -2.313 RESID 95 (H): HA 4.593 4.593 4.318 0.275 RESID 95 (H): C 174.146 174.146 174.604 -0.458 RESID 95 (H): CA 55.666 55.666 56.078 -0.412 RESID 95 (H): CB 29.736 29.736 30.496 -0.760 RESID 95 (H): H 8.263 8.263 8.595 -0.332 RESID 96 (H): N 122.740 122.740 116.997 5.743 RESID 96 (H): HA 4.633 4.633 4.622 0.011 RESID 96 (H): CA 55.895 55.895 56.487 -0.592 RESID 96 (H): CB 29.750 29.750 31.631 -1.881 RESID 96 (H): H 8.298 8.298 8.363 -0.065 RESID 97 (R): N 118.503 118.503 122.850 -4.347 RESID 97 (R): HA 4.312 4.312 4.370 -0.058 RESID 97 (R): C 175.776 175.776 176.342 -0.566 RESID 97 (R): CA 56.225 56.225 55.475 0.750 RESID 97 (R): CB 30.912 30.912 28.865 2.047 RESID 97 (R): H 8.250 8.250 8.446 -0.196 RESID 98 (S): N 118.482 118.482 122.583 -4.101 RESID 98 (S): HA 4.722 4.722 4.536 0.186 RESID 98 (S): CA 56.547 56.547 57.823 -1.276 RESID 98 (S): CB 63.624 63.624 63.285 0.339 RESID 98 (S): H 8.254 8.254 8.019 0.235 RESID 99 (P): HA 4.403 4.403 4.274 0.129 RESID 99 (P): C 176.899 176.899 176.506 0.393 RESID 99 (P): CA 63.701 63.701 63.912 -0.211 RESID 99 (P): CB 31.949 31.949 32.046 -0.097 RESID 100 (E): N 120.187 120.187 119.894 0.293 RESID 100 (E): HA 4.288 4.288 4.105 0.183 RESID 100 (E): C 176.593 176.593 175.192 1.401 RESID 100 (E): CA 56.722 56.722 57.001 -0.279 RESID 100 (E): CB 29.999 29.999 28.829 1.170 RESID 100 (E): H 8.401 8.401 8.641 -0.240 RESID 101 (T): N 113.968 113.968 111.822 2.146 RESID 101 (T): HA 4.286 4.286 4.578 -0.292 RESID 101 (T): C 174.525 174.525 174.557 -0.032 RESID 101 (T): CA 61.956 61.956 61.136 0.820 RESID 101 (T): CB 69.697 69.697 70.321 -0.624 RESID 101 (T): H 7.945 7.945 7.829 0.116 RESID 102 (H): N 120.322 120.322 123.218 -2.896 RESID 102 (H): HA 4.741 4.741 4.461 0.280 RESID 102 (H): C 174.783 174.783 174.895 -0.112 RESID 102 (H): CA 55.701 55.701 56.971 -1.270 RESID 102 (H): CB 29.093 29.093 30.108 -1.015 RESID 102 (H): H 8.455 8.455 8.598 -0.143 RESID 103 (T): N 114.282 114.282 116.425 -2.143 RESID 103 (T): HA 4.352 4.352 3.931 0.421 RESID 103 (T): C 175.104 175.104 173.881 1.223 RESID 103 (T): CA 62.057 62.057 62.104 -0.047 RESID 103 (T): CB 69.966 69.966 68.812 1.154 RESID 103 (T): H 8.069 8.069 8.341 -0.272 RESID 104 (G): N 111.159 111.159 107.144 4.015 RESID 104 (G): C 174.776 174.776 174.360 0.416 RESID 104 (G): CA 45.588 45.588 44.993 0.595 RESID 104 (G): H 8.393 8.393 8.221 0.172 RESID 105 (G): N 108.657 108.657 107.399 1.258 RESID 105 (G): C 174.957 174.957 174.657 0.300 RESID 105 (G): CA 45.612 45.612 44.259 1.353 RESID 105 (G): H 8.275 8.275 8.166 0.109 RESID 106 (G): N 108.870 108.870 108.454 0.416 RESID 106 (G): C 174.877 174.877 174.085 0.792 RESID 106 (G): CA 45.665 45.665 44.761 0.904 RESID 106 (G): H 8.357 8.357 8.318 0.039 RESID 107 (G): N 108.476 108.476 110.956 -2.480 RESID 107 (G): C 174.877 174.877 175.247 -0.370 RESID 107 (G): CA 45.696 45.696 45.873 -0.177 RESID 107 (G): H 8.330 8.330 8.611 -0.281 RESID 108 (G): N 108.486 108.486 109.424 -0.938 RESID 108 (G): C 175.345 175.345 175.219 0.126 RESID 108 (G): CA 45.763 45.763 44.600 1.163 RESID 108 (G): H 8.328 8.328 8.778 -0.450 RESID 109 (I): N 120.433 120.433 120.550 -0.117 RESID 109 (I): HA 3.968 3.968 3.962 0.007 RESID 109 (I): C 176.127 176.127 177.184 -1.057 RESID 109 (I): CA 62.735 62.735 63.701 -0.966 RESID 109 (I): CB 38.125 38.125 37.903 0.222 RESID 109 (I): H 8.192 8.192 7.895 0.297 RESID 110 (D): N 121.148 121.148 119.187 1.961 RESID 110 (D): HA 4.306 4.306 4.499 -0.193 RESID 110 (D): C 177.651 177.651 178.249 -0.598 RESID 110 (D): CA 56.776 56.776 58.246 -1.470 RESID 110 (D): CB 41.097 41.097 40.635 0.463 RESID 110 (D): H 8.427 8.427 8.669 -0.242 RESID 111 (R): N 119.228 119.228 119.376 -0.148 RESID 111 (R): HA 3.996 3.996 4.282 -0.286 RESID 111 (R): C 177.786 177.786 178.966 -1.180 RESID 111 (R): CA 58.942 58.942 59.127 -0.185 RESID 111 (R): CB 30.196 30.196 29.996 0.200 RESID 111 (R): H 7.850 7.850 8.399 -0.549 RESID 112 (I): N 118.000 118.000 119.763 -1.763 RESID 112 (I): HA 3.813 3.813 4.131 -0.318 RESID 112 (I): C 177.496 177.496 177.996 -0.500 RESID 112 (I): CA 64.812 64.812 62.296 2.516 RESID 112 (I): CB 37.727 37.727 36.945 0.782 RESID 112 (I): H 7.764 7.764 7.798 -0.034 RESID 113 (F): N 118.367 118.367 122.144 -3.777 RESID 113 (F): HA 4.255 4.255 4.303 -0.048 RESID 113 (F): C 177.218 177.218 177.433 -0.215 RESID 113 (F): CA 61.433 61.433 62.435 -1.002 RESID 113 (F): CB 38.807 38.807 39.229 -0.422 RESID 113 (F): H 7.963 7.963 8.060 -0.097 RESID 114 (L): N 118.921 118.921 118.020 0.901 RESID 114 (L): HA 3.997 3.997 3.979 0.018 RESID 114 (L): C 178.297 178.297 178.408 -0.111 RESID 114 (L): CA 58.611 58.611 58.325 0.286 RESID 114 (L): CB 41.952 41.952 41.285 0.667 RESID 114 (L): H 7.939 7.939 8.111 -0.172 RESID 115 (W): N 117.464 117.464 119.490 -2.026 RESID 115 (W): HA 4.374 4.374 4.394 -0.020 RESID 115 (W): C 178.572 178.572 178.269 0.303 RESID 115 (W): CA 60.922 60.922 59.808 1.114 RESID 115 (W): CB 28.507 28.507 29.789 -1.282 RESID 115 (W): H 7.969 7.969 7.646 0.323 RESID 116 (M): N 117.069 117.069 118.925 -1.856 RESID 116 (M): HA 4.065 4.065 4.234 -0.169 RESID 116 (M): C 177.425 177.425 178.200 -0.775 RESID 116 (M): CA 59.289 59.289 59.107 0.182 RESID 116 (M): CB 31.692 31.692 32.539 -0.847 RESID 116 (M): H 8.465 8.465 7.737 0.728 RESID 117 (F): N 118.755 118.755 118.246 0.509 RESID 117 (F): HA 4.099 4.099 4.089 0.010 RESID 117 (F): C 177.965 177.965 178.175 -0.210 RESID 117 (F): CA 61.708 61.708 62.258 -0.550 RESID 117 (F): CB 39.185 39.185 38.313 0.872 RESID 117 (F): H 8.418 8.418 7.869 0.549 RESID 118 (I): N 119.133 119.133 115.360 3.773 RESID 118 (I): HA 3.344 3.344 3.897 -0.553 RESID 118 (I): C 177.244 177.244 177.603 -0.359 RESID 118 (I): CA 65.825 65.825 64.311 1.514 RESID 118 (I): CB 37.548 37.548 37.770 -0.222 RESID 118 (I): H 8.266 8.266 7.725 0.541 RESID 119 (I): N 118.846 118.846 121.409 -2.563 RESID 119 (I): HA 3.572 3.572 3.965 -0.393 RESID 119 (I): C 177.523 177.523 177.623 -0.100 RESID 119 (I): CA 65.889 65.889 65.104 0.785 RESID 119 (I): CB 37.564 37.564 38.317 -0.753 RESID 119 (I): H 8.308 8.308 7.318 0.990 RESID 120 (V): N 119.228 119.228 117.670 1.558 RESID 120 (V): HA 3.508 3.508 3.839 -0.331 RESID 120 (V): C 177.651 177.651 177.683 -0.032 RESID 120 (V): CA 67.601 67.601 65.803 1.798 RESID 120 (V): CB 31.406 31.406 30.533 0.873 RESID 120 (V): H 8.399 8.399 8.021 0.378 RESID 121 (C): N 117.151 117.151 119.964 -2.813 RESID 121 (C): HA 3.903 3.903 4.115 -0.212 RESID 121 (C): C 177.719 177.719 177.243 0.476 RESID 121 (C): CA 64.298 64.298 63.638 0.660 RESID 121 (C): CB 26.677 26.677 26.183 0.494 RESID 121 (C): H 8.008 8.008 7.563 0.445 RESID 122 (L): N 121.402 121.402 120.680 0.722 RESID 122 (L): HA 3.983 3.983 4.186 -0.203 RESID 122 (L): C 178.282 178.282 179.000 -0.718 RESID 122 (L): CA 58.545 58.545 57.849 0.696 RESID 122 (L): CB 41.966 41.966 41.186 0.780 RESID 122 (L): H 8.417 8.417 7.639 0.778 RESID 123 (L): N 118.543 118.543 119.870 -1.327 RESID 123 (L): HA 3.920 3.920 3.986 -0.066 RESID 123 (L): C 179.028 179.028 178.791 0.237 RESID 123 (L): CA 58.117 58.117 58.475 -0.358 RESID 123 (L): CB 42.056 42.056 40.955 1.101 RESID 123 (L): H 8.590 8.590 7.682 0.908 RESID 124 (G): N 104.896 104.896 105.419 -0.523 RESID 124 (G): C 173.932 173.932 176.052 -2.120 RESID 124 (G): CA 47.227 47.227 47.386 -0.159 RESID 124 (G): H 8.601 8.601 8.264 0.337 RESID 125 (T): N 115.403 115.403 119.195 -3.792 RESID 125 (T): HA 3.686 3.686 3.835 -0.149 RESID 125 (T): C 176.407 176.407 176.888 -0.481 RESID 125 (T): CA 67.565 67.565 67.228 0.337 RESID 125 (T): CB 68.143 68.143 68.651 -0.508 RESID 125 (T): H 7.734 7.734 7.478 0.256 RESID 126 (V): N 119.056 119.056 121.046 -1.990 RESID 126 (V): HA 3.539 3.539 3.804 -0.265 RESID 126 (V): C 177.628 177.628 178.394 -0.766 RESID 126 (V): CA 66.601 66.601 67.025 -0.424 RESID 126 (V): CB 31.494 31.494 31.404 0.090 RESID 126 (V): H 8.015 8.015 8.010 0.005 RESID 127 (G): N 104.644 104.644 106.969 -2.325 RESID 127 (G): C 173.933 173.933 175.578 -1.645 RESID 127 (G): CA 47.281 47.281 47.179 0.102 RESID 127 (G): H 8.248 8.248 8.463 -0.215 RESID 128 (L): N 117.354 117.354 121.419 -4.065 RESID 128 (L): HA 4.012 4.012 4.110 -0.098 RESID 128 (L): C 177.443 177.443 177.452 -0.009 RESID 128 (L): CA 56.626 56.626 56.932 -0.306 RESID 128 (L): CB 42.260 42.260 41.671 0.589 RESID 128 (L): H 7.568 7.568 7.569 -0.001 RESID 129 (F): N 113.971 113.971 116.344 -2.373 RESID 129 (F): HA 4.458 4.458 4.265 0.193 RESID 129 (F): C 176.216 176.216 176.805 -0.589 RESID 129 (F): CA 58.385 58.385 60.476 -2.091 RESID 129 (F): CB 39.719 39.719 39.511 0.207 RESID 129 (F): H 7.639 7.639 7.616 0.023 RESID 130 (L): N 117.752 117.752 120.138 -2.386 RESID 130 (L): HA 4.433 4.433 4.802 -0.369 RESID 130 (L): CA 54.156 54.156 52.343 1.812 RESID 130 (L): H 8.099 8.099 7.490 0.609 RESID 131 (P): HA 4.450 4.450 4.732 -0.282 RESID 131 (P): CA 63.899 63.899 61.437 2.462 RESID 132 (P): HA 4.262 4.262 4.347 -0.085 RESID 132 (P): C 177.616 177.616 176.102 1.514 RESID 132 (P): CA 64.980 64.980 63.084 1.896 RESID 132 (P): CB 31.625 31.625 32.469 -0.844 RESID 133 (W): N 115.508 115.508 119.512 -4.004 RESID 133 (W): HA 4.592 4.592 4.377 0.215 RESID 133 (W): C 176.842 176.842 176.049 0.793 RESID 133 (W): CA 57.283 57.283 57.503 -0.220 RESID 133 (W): CB 28.596 28.596 28.541 0.055 RESID 133 (W): H 7.311 7.311 8.167 -0.856 RESID 134 (L): N 119.570 119.570 120.929 -1.359 RESID 134 (L): HA 4.177 4.177 4.002 0.175 RESID 134 (L): C 175.768 175.768 176.177 -0.409 RESID 134 (L): CA 55.621 55.621 55.794 -0.173 RESID 134 (L): CB 42.648 42.648 41.325 1.323 RESID 134 (L): H 7.453 7.453 8.262 -0.809 RESID 135 (A): N 119.004 119.004 121.684 -2.680 RESID 135 (A): HA 4.223 4.223 4.218 0.005 RESID 135 (A): C 177.170 177.170 178.380 -1.210 RESID 135 (A): CA 52.456 52.456 54.068 -1.612 RESID 135 (A): CB 19.736 19.736 19.186 0.550 RESID 135 (A): H 7.541 7.541 8.070 -0.529 RESID 136 (G): N 105.879 105.879 104.761 1.118 RESID 136 (G): C 173.042 173.042 174.535 -1.493 RESID 136 (G): CA 45.693 45.693 45.141 0.552 RESID 136 (G): H 7.846 7.846 8.465 -0.619 N HA C CA CB H RESID 6 (L): -0.359 0.008 ----- 2.238 -0.029 0.277 RESID 7 (P): ----- -0.164 0.818 2.589 -0.778 ----- RESID 8 (L): 1.728 -0.174 -0.648 0.557 0.406 -0.309 RESID 9 (F): -0.312 0.016 0.558 -0.122 0.533 -0.038 RESID 10 (Y): -0.098 0.342 0.236 0.163 0.709 0.428 RESID 11 (T): -1.056 -0.153 -0.587 0.535 -0.381 0.096 RESID 12 (I): -0.422 -0.201 -1.696 2.328 1.339 0.279 RESID 13 (N): -4.619 -0.056 -2.075 -0.281 0.751 0.191 RESID 14 (L): -1.782 0.042 -0.257 -0.939 -0.300 -0.073 RESID 15 (I): -1.370 -0.090 ----- 2.286 -0.979 0.620 RESID 17 (P): ----- -0.253 -1.211 1.344 0.023 ----- RESID 18 (C): -3.854 -0.060 0.388 0.926 -0.238 -0.002 RESID 19 (L): 3.023 -0.080 -0.310 1.092 0.474 1.238 RESID 20 (L): -1.496 0.124 -0.598 0.534 -0.117 0.912 RESID 21 (I): 3.287 -0.053 -0.138 0.736 0.722 0.058 RESID 22 (S): -1.490 -0.084 0.160 2.321 -0.323 0.717 RESID 23 (C): -2.346 -0.109 0.601 1.459 0.804 -0.505 RESID 24 (L): -3.435 0.079 -0.983 -0.407 0.800 0.426 RESID 25 (T): 1.103 -0.196 -1.106 2.038 ----- 0.347 RESID 26 (V): -2.281 -0.316 0.049 1.519 0.462 0.495 RESID 27 (L): -3.524 -0.032 -0.728 0.107 0.839 -0.084 RESID 28 (V): -3.128 -0.220 -0.403 0.148 0.365 0.395 RESID 29 (F): -0.347 0.004 0.060 1.476 1.328 0.034 RESID 30 (Y): -3.048 -0.241 -0.465 -0.139 -0.470 0.350 RESID 31 (L): 0.514 -0.215 ----- 1.907 -1.280 0.022 RESID 34 (E): ----- ----- 0.722 1.844 ----- ----- RESID 35 (C): -4.426 -0.300 -1.000 1.644 -0.510 -0.615 RESID 36 (G): -1.044 ----- -0.696 -0.518 ----- -0.149 RESID 37 (E): 0.743 -0.003 -1.700 -1.206 0.110 -0.363 RESID 38 (K): 4.177 0.053 -0.996 -1.652 -0.405 -0.051 RESID 39 (I): -3.340 -0.252 -1.056 1.276 ----- 0.351 RESID 40 (T): 1.243 -0.157 -0.951 1.230 ----- 0.558 RESID 41 (L): 0.021 -0.092 0.969 0.126 0.102 0.253 RESID 42 (C): 0.530 -0.029 -0.052 0.330 -0.647 0.390 RESID 43 (I): -2.492 -0.013 -0.918 -0.397 0.310 0.783 RESID 44 (S): -0.042 -0.202 0.083 1.492 ----- 0.435 RESID 45 (V): 1.648 -0.317 -1.939 1.593 0.198 0.009 RESID 46 (L): -0.890 -0.139 1.673 0.762 0.064 0.149 RESID 47 (L): 0.709 0.087 -0.051 0.123 0.323 1.055 RESID 48 (S): 0.209 -0.150 -0.962 1.460 0.264 0.248 RESID 49 (L): -1.842 -0.013 -0.602 0.000 -0.169 0.662 RESID 50 (T): 1.059 -0.409 -0.433 2.344 ----- 0.287 RESID 51 (V): -3.051 -0.303 0.101 1.095 -0.222 0.310 RESID 52 (F): -1.080 -0.172 -0.376 0.514 -0.180 -0.317 RESID 53 (L): -4.039 -0.267 1.373 -0.202 0.328 0.740 RESID 54 (L): 0.631 0.100 -0.140 -0.032 0.118 0.789 RESID 55 (L): 0.222 0.264 0.266 0.350 0.434 0.840 RESID 56 (I): 1.068 -0.144 -0.992 0.696 0.571 0.635 RESID 57 (T): 1.031 -0.214 -0.350 0.795 0.355 -0.124 RESID 58 (E): -4.151 0.060 -1.199 -1.115 -0.860 -0.300 RESID 59 (I): 0.994 0.051 -0.606 0.406 0.016 0.376 RESID 60 (I): 1.675 0.484 ----- -1.863 2.340 0.089 RESID 61 (P): ----- -0.063 -0.011 -1.298 -0.627 ----- RESID 62 (S): 5.411 0.031 1.815 -0.042 0.149 0.280 RESID 63 (T): -0.227 0.287 0.565 -0.930 1.988 -0.125 RESID 64 (S): 0.742 -0.249 -0.127 2.186 -1.549 0.197 RESID 65 (S): -0.596 -0.255 -0.490 0.545 -0.222 -0.525 RESID 66 (V): 0.459 -0.133 -0.025 0.587 -0.335 0.326 RESID 67 (S): 5.832 0.454 ----- -1.569 0.500 -0.157 RESID 68 (P): ----- 0.006 0.736 0.497 0.458 ----- RESID 69 (S): -2.345 -0.290 0.856 1.261 -2.289 0.247 RESID 70 (I): -3.142 -0.022 1.114 2.053 -0.724 -0.426 RESID 71 (G): -0.045 ----- -0.765 0.330 ----- -0.075 RESID 72 (E): -0.280 -0.385 -0.087 1.821 -0.359 0.179 RESID 73 (Y): -4.767 -0.056 2.721 0.825 0.218 0.190 RESID 74 (L): 2.497 0.381 -0.873 0.716 0.069 -0.083 RESID 75 (L): -0.141 -0.034 0.293 0.441 -0.005 0.755 RESID 76 (F): -1.086 -0.091 -0.472 -0.004 0.203 0.161 RESID 77 (T): -0.355 -0.270 -0.083 1.735 ----- -0.172 RESID 78 (M): -1.377 0.099 0.983 -0.890 -0.943 0.822 RESID 79 (I): 3.184 -0.171 -1.091 1.131 0.008 0.749 RESID 80 (F): -1.089 -0.128 1.540 0.181 -0.617 1.183 RESID 81 (V): 3.660 -0.205 0.539 1.593 1.249 0.343 RESID 82 (T): -1.648 -0.307 -0.256 1.758 -0.422 0.547 RESID 83 (L): -0.488 -0.056 -0.090 0.936 0.499 1.090 RESID 84 (S): -1.664 0.070 0.068 1.838 0.004 -0.071 RESID 85 (I): 1.621 -0.302 -0.606 0.771 0.066 -0.279 RESID 86 (V): -1.923 -0.299 -0.354 1.120 -0.222 0.832 RESID 87 (I): -2.553 -0.115 -1.193 2.011 1.259 0.122 RESID 88 (T): -1.151 -0.574 -1.214 1.245 -0.566 -0.719 RESID 89 (V): -3.167 -0.279 0.086 1.065 -0.157 0.668 RESID 90 (F): -3.008 0.189 -0.289 -0.759 1.059 0.174 RESID 91 (V): -3.069 0.041 -0.075 -0.427 -0.230 0.554 RESID 92 (L): -0.879 -0.013 -0.938 -0.116 -0.299 0.269 RESID 93 (N): -0.594 0.115 -0.971 -0.940 -0.311 -0.060 RESID 94 (V): 0.485 0.200 0.936 -1.051 0.569 -0.478 RESID 95 (H): -2.313 0.275 -0.458 -0.412 -0.760 -0.332 RESID 96 (H): 5.743 0.011 ----- -0.592 -1.881 -0.065 RESID 97 (R): -4.347 -0.058 -0.566 0.750 2.047 -0.196 RESID 98 (S): -4.101 0.186 ----- -1.276 0.339 0.235 RESID 99 (P): ----- 0.129 0.393 -0.211 -0.097 ----- RESID 100 (E): 0.293 0.183 1.401 -0.279 1.170 -0.240 RESID 101 (T): 2.146 -0.292 -0.032 0.820 -0.624 0.116 RESID 102 (H): -2.896 0.280 -0.112 -1.270 -1.015 -0.143 RESID 103 (T): -2.143 0.421 1.223 -0.047 1.154 -0.272 RESID 104 (G): 4.015 ----- 0.416 0.595 ----- 0.172 RESID 105 (G): 1.258 ----- 0.300 1.353 ----- 0.109 RESID 106 (G): 0.416 ----- 0.792 0.904 ----- 0.039 RESID 107 (G): -2.480 ----- -0.370 -0.177 ----- -0.281 RESID 108 (G): -0.938 ----- 0.126 1.163 ----- -0.450 RESID 109 (I): -0.117 0.007 -1.057 -0.966 0.222 0.297 RESID 110 (D): 1.961 -0.193 -0.598 -1.470 0.463 -0.242 RESID 111 (R): -0.148 -0.286 -1.180 -0.185 0.200 -0.549 RESID 112 (I): -1.763 -0.318 -0.500 2.516 0.782 -0.034 RESID 113 (F): -3.777 -0.048 -0.215 -1.002 -0.422 -0.097 RESID 114 (L): 0.901 0.018 -0.111 0.286 0.667 -0.172 RESID 115 (W): -2.026 -0.020 0.303 1.114 -1.282 0.323 RESID 116 (M): -1.856 -0.169 -0.775 0.182 -0.847 0.728 RESID 117 (F): 0.509 0.010 -0.210 -0.550 0.872 0.549 RESID 118 (I): 3.773 -0.553 -0.359 1.514 -0.222 0.541 RESID 119 (I): -2.563 -0.393 -0.100 0.785 -0.753 0.990 RESID 120 (V): 1.558 -0.331 -0.032 1.798 0.873 0.378 RESID 121 (C): -2.813 -0.212 0.476 0.660 0.494 0.445 RESID 122 (L): 0.722 -0.203 -0.718 0.696 0.780 0.778 RESID 123 (L): -1.327 -0.066 0.237 -0.358 1.101 0.908 RESID 124 (G): -0.523 ----- -2.120 -0.159 ----- 0.337 RESID 125 (T): -3.792 -0.149 -0.481 0.337 -0.508 0.256 RESID 126 (V): -1.990 -0.265 -0.766 -0.424 0.090 0.005 RESID 127 (G): -2.325 ----- -1.645 0.102 ----- -0.215 RESID 128 (L): -4.065 -0.098 -0.009 -0.306 0.589 -0.001 RESID 129 (F): -2.373 0.193 -0.589 -2.091 0.207 0.023 RESID 130 (L): -2.386 -0.369 ----- 1.812 ----- 0.609 RESID 131 (P): ----- -0.282 ----- 2.462 ----- ----- RESID 132 (P): ----- -0.085 1.514 1.896 -0.844 ----- RESID 133 (W): -4.004 0.215 0.793 -0.220 0.055 -0.856 RESID 134 (L): -1.359 0.175 -0.409 -0.173 1.323 -0.809 RESID 135 (A): -2.680 0.005 -1.210 -1.612 0.550 -0.529 RESID 136 (G): 1.118 ----- -1.493 0.552 ----- -0.619 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 121 Average Difference: 0.683 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 130 Average Difference: 0.069 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 120 Average Difference: 0.187 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 129 Average Difference: -0.490 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 110 Average Difference: -0.101 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 121 Average Difference: -0.173 +/- 0.444 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 118.904 0.723 RESID 5 (E): HA 4.208 4.208 4.460 -0.252 RESID 5 (E): C 176.581 176.581 175.408 1.173 RESID 5 (E): CA 57.045 57.045 56.517 0.528 RESID 5 (E): CB 30.038 30.038 29.314 0.724 RESID 5 (E): H 8.003 8.003 8.446 -0.443 RESID 6 (L): N 121.267 121.267 122.347 -1.080 RESID 6 (L): HA 4.425 4.425 4.729 -0.304 RESID 6 (L): CA 55.635 55.635 53.495 2.140 RESID 6 (L): CB 41.296 41.296 41.593 -0.297 RESID 6 (L): H 8.104 8.104 7.869 0.235 RESID 7 (P): HA 4.399 4.399 4.574 -0.175 RESID 7 (P): C 178.408 178.408 177.917 0.491 RESID 7 (P): CA 64.712 64.712 62.108 2.604 RESID 7 (P): CB 31.917 31.917 32.772 -0.855 RESID 8 (L): N 121.835 121.835 120.146 1.689 RESID 8 (L): HA 4.089 4.089 4.275 -0.186 RESID 8 (L): C 177.902 177.902 178.138 -0.236 RESID 8 (L): CA 58.105 58.105 57.341 0.764 RESID 8 (L): CB 41.607 41.607 41.260 0.347 RESID 8 (L): H 8.162 8.162 8.469 -0.307 RESID 9 (F): N 118.342 118.342 119.680 -1.338 RESID 9 (F): HA 4.189 4.189 4.137 0.052 RESID 9 (F): C 177.596 177.596 176.987 0.609 RESID 9 (F): CA 61.114 61.114 61.756 -0.642 RESID 9 (F): CB 38.727 38.727 38.419 0.308 RESID 9 (F): H 8.318 8.318 8.128 0.190 RESID 10 (Y): N 117.584 117.584 118.741 -1.157 RESID 10 (Y): HA 4.154 4.154 4.002 0.152 RESID 10 (Y): C 177.630 177.630 177.283 0.347 RESID 10 (Y): CA 61.036 61.036 61.687 -0.651 RESID 10 (Y): CB 38.660 38.660 38.137 0.523 RESID 10 (Y): H 8.105 8.105 8.223 -0.118 RESID 11 (T): N 115.563 115.563 113.842 1.721 RESID 11 (T): HA 3.871 3.871 4.066 -0.195 RESID 11 (T): C 175.955 175.955 175.814 0.141 RESID 11 (T): CA 67.290 67.290 66.163 1.127 RESID 11 (T): CB 68.201 68.201 68.795 -0.594 RESID 11 (T): H 7.915 7.915 7.757 0.158 RESID 12 (I): N 119.727 119.727 121.221 -1.494 RESID 12 (I): HA 3.699 3.699 3.826 -0.127 RESID 12 (I): C 175.773 175.773 177.087 -1.314 RESID 12 (I): CA 64.699 64.699 62.545 2.154 RESID 12 (I): CB 38.096 38.096 36.708 1.388 RESID 12 (I): H 8.186 8.186 7.605 0.581 RESID 13 (N): N 114.190 114.190 119.796 -5.606 RESID 13 (N): HA 4.422 4.422 4.236 0.186 RESID 13 (N): C 174.786 174.786 176.603 -1.817 RESID 13 (N): CA 55.555 55.555 55.648 -0.092 RESID 13 (N): CB 39.358 39.358 38.713 0.645 RESID 13 (N): H 7.601 7.601 7.947 -0.346 RESID 14 (L): N 115.031 115.031 116.630 -1.599 RESID 14 (L): HA 4.196 4.196 4.183 0.013 RESID 14 (L): C 177.540 177.540 178.061 -0.521 RESID 14 (L): CA 56.407 56.407 56.831 -0.424 RESID 14 (L): CB 41.842 41.842 41.946 -0.104 RESID 14 (L): H 7.390 7.390 7.184 0.206 RESID 15 (I): N 118.223 118.223 119.640 -1.417 RESID 15 (I): HA 3.613 3.613 3.714 -0.101 RESID 15 (I): CA 65.720 65.720 62.673 3.046 RESID 15 (I): CB 37.612 37.612 38.421 -0.809 RESID 15 (I): H 8.123 8.123 7.557 0.566 RESID 17 (P): HA 4.069 4.069 4.318 -0.249 RESID 17 (P): C 177.721 177.721 178.891 -1.170 RESID 17 (P): CA 66.761 66.761 65.509 1.252 RESID 17 (P): CB 30.742 30.742 30.753 -0.011 RESID 18 (C): N 113.538 113.538 117.111 -3.573 RESID 18 (C): HA 4.008 4.008 3.948 0.060 RESID 18 (C): C 177.683 177.683 176.799 0.884 RESID 18 (C): CA 64.500 64.500 64.243 0.257 RESID 18 (C): CB 26.873 26.873 27.547 -0.674 RESID 18 (C): H 7.410 7.410 7.372 0.038 RESID 19 (L): N 122.545 122.545 119.470 3.075 RESID 19 (L): HA 3.999 3.999 4.000 -0.001 RESID 19 (L): C 178.608 178.608 178.700 -0.092 RESID 19 (L): CA 58.421 58.421 57.387 1.034 RESID 19 (L): CB 41.844 41.844 41.353 0.491 RESID 19 (L): H 8.635 8.635 7.374 1.261 RESID 20 (L): N 119.404 119.404 120.648 -1.244 RESID 20 (L): HA 4.006 4.006 3.863 0.143 RESID 20 (L): C 178.540 178.540 179.069 -0.529 RESID 20 (L): CA 58.799 58.799 58.328 0.471 RESID 20 (L): CB 41.999 41.999 42.080 -0.081 RESID 20 (L): H 8.392 8.392 7.452 0.940 RESID 21 (I): N 117.335 117.335 114.548 2.787 RESID 21 (I): HA 3.651 3.651 3.661 -0.010 RESID 21 (I): C 177.249 177.249 177.600 -0.351 RESID 21 (I): CA 65.261 65.261 64.782 0.479 RESID 21 (I): CB 37.960 37.960 37.196 0.764 RESID 21 (I): H 8.403 8.403 8.262 0.141 RESID 22 (S): N 116.385 116.385 118.262 -1.877 RESID 22 (S): HA 4.056 4.056 4.214 -0.158 RESID 22 (S): C 176.813 176.813 176.713 0.100 RESID 22 (S): CA 63.866 63.866 61.747 2.119 RESID 22 (S): CB 62.898 62.898 62.734 0.163 RESID 22 (S): H 8.271 8.271 7.631 0.640 RESID 23 (C): N 119.001 119.001 121.067 -2.066 RESID 23 (C): HA 3.990 3.990 4.144 -0.154 RESID 23 (C): C 177.594 177.594 176.707 0.887 RESID 23 (C): CA 64.429 64.429 63.446 0.983 RESID 23 (C): CB 26.940 26.940 27.036 -0.096 RESID 23 (C): H 8.161 8.161 8.397 -0.236 RESID 24 (L): N 117.814 117.814 122.145 -4.331 RESID 24 (L): HA 3.977 3.977 3.869 0.108 RESID 24 (L): C 177.944 177.944 178.165 -0.221 RESID 24 (L): CA 58.287 58.287 59.206 -0.919 RESID 24 (L): CB 41.903 41.903 42.069 -0.166 RESID 24 (L): H 8.106 8.106 7.767 0.339 RESID 25 (T): N 115.670 115.670 113.062 2.608 RESID 25 (T): HA 3.687 3.687 3.949 -0.262 RESID 25 (T): C 175.845 175.845 176.636 -0.791 RESID 25 (T): CA 68.306 68.306 65.738 2.568 RESID 25 (T): H 7.924 7.924 7.583 0.341 RESID 26 (V): N 118.809 118.809 121.920 -3.111 RESID 26 (V): HA 3.515 3.515 3.657 -0.142 RESID 26 (V): C 177.530 177.530 178.001 -0.471 RESID 26 (V): CA 67.281 67.281 66.187 1.094 RESID 26 (V): CB 31.724 31.724 31.568 0.156 RESID 26 (V): H 7.764 7.764 7.308 0.456 RESID 27 (L): N 117.958 117.958 120.639 -2.681 RESID 27 (L): HA 4.036 4.036 3.957 0.079 RESID 27 (L): C 178.163 178.163 179.252 -1.089 RESID 27 (L): CA 58.509 58.509 58.095 0.414 RESID 27 (L): CB 41.919 41.919 40.851 1.068 RESID 27 (L): H 7.912 7.912 8.039 -0.127 RESID 28 (V): N 114.472 114.472 118.347 -3.875 RESID 28 (V): HA 3.535 3.535 3.638 -0.103 RESID 28 (V): C 176.871 176.871 179.055 -2.184 RESID 28 (V): CA 65.977 65.977 66.765 -0.788 RESID 28 (V): CB 31.934 31.934 31.815 0.119 RESID 28 (V): H 7.892 7.892 7.541 0.351 RESID 29 (F): N 115.206 115.206 117.834 -2.628 RESID 29 (F): HA 4.203 4.203 4.145 0.058 RESID 29 (F): C 176.614 176.614 176.903 -0.289 RESID 29 (F): CA 60.964 60.964 60.145 0.819 RESID 29 (F): CB 39.752 39.752 38.484 1.268 RESID 29 (F): H 7.748 7.748 7.857 -0.109 RESID 30 (Y): N 115.975 115.975 118.325 -2.350 RESID 30 (Y): HA 4.322 4.322 4.404 -0.082 RESID 30 (Y): C 175.553 175.553 176.043 -0.490 RESID 30 (Y): CA 59.598 59.598 60.338 -0.740 RESID 30 (Y): CB 39.763 39.763 39.716 0.047 RESID 30 (Y): H 7.985 7.985 7.597 0.388 RESID 31 (L): N 120.780 120.780 119.347 1.433 RESID 31 (L): HA 4.427 4.427 4.755 -0.328 RESID 31 (L): CA 54.665 54.665 52.787 1.878 RESID 31 (L): CB 42.388 42.388 44.457 -2.069 RESID 31 (L): H 7.643 7.643 7.520 0.123 RESID 34 (E): C 176.271 176.271 176.890 -0.619 RESID 34 (E): CA 57.590 57.590 55.508 2.083 RESID 35 (C): N 116.430 116.430 125.430 -9.000 RESID 35 (C): HA 4.367 4.367 4.281 0.086 RESID 35 (C): C 175.198 175.198 176.584 -1.386 RESID 35 (C): CA 60.293 60.293 60.863 -0.570 RESID 35 (C): CB 28.130 28.130 27.255 0.875 RESID 35 (C): H 7.970 7.970 9.222 -1.252 RESID 36 (G): N 108.315 108.315 106.212 2.103 RESID 36 (G): C 174.610 174.610 175.307 -0.697 RESID 36 (G): CA 46.004 46.004 45.626 0.378 RESID 36 (G): H 8.120 8.120 8.421 -0.301 RESID 37 (E): N 121.347 121.347 121.611 -0.264 RESID 37 (E): HA 4.047 4.047 4.154 -0.107 RESID 37 (E): C 177.338 177.338 178.155 -0.817 RESID 37 (E): CA 58.507 58.507 59.395 -0.888 RESID 37 (E): CB 29.570 29.570 29.928 -0.358 RESID 37 (E): H 8.423 8.423 7.777 0.646 RESID 38 (K): N 123.788 123.788 119.945 3.843 RESID 38 (K): HA 4.196 4.196 4.224 -0.028 RESID 38 (K): C 177.976 177.976 178.696 -0.720 RESID 38 (K): CA 58.273 58.273 58.664 -0.391 RESID 38 (K): CB 31.649 31.649 31.981 -0.332 RESID 38 (K): H 8.211 8.211 7.454 0.758 RESID 39 (I): N 115.675 115.675 118.676 -3.001 RESID 39 (I): HA 3.608 3.608 3.767 -0.159 RESID 39 (I): C 177.204 177.204 178.110 -0.906 RESID 39 (I): CA 65.501 65.501 64.418 1.083 RESID 39 (I): H 7.933 7.933 8.050 -0.117 RESID 40 (T): N 117.411 117.411 114.278 3.133 RESID 40 (T): HA 3.844 3.844 3.967 -0.123 RESID 40 (T): C 175.983 175.983 176.918 -0.935 RESID 40 (T): CA 67.360 67.360 66.173 1.187 RESID 40 (T): H 8.362 8.362 7.894 0.468 RESID 41 (L): N 123.059 123.059 122.651 0.408 RESID 41 (L): HA 4.016 4.016 4.123 -0.107 RESID 41 (L): C 178.914 178.914 178.750 0.164 RESID 41 (L): CA 58.366 58.366 58.330 0.036 RESID 41 (L): CB 42.050 42.050 41.750 0.300 RESID 41 (L): H 8.282 8.282 7.780 0.502 RESID 42 (C): N 118.762 118.762 118.707 0.055 RESID 42 (C): HA 3.936 3.936 4.060 -0.124 RESID 42 (C): C 176.607 176.607 177.421 -0.814 RESID 42 (C): CA 64.317 64.317 63.544 0.773 RESID 42 (C): CB 26.919 26.919 26.854 0.066 RESID 42 (C): H 8.195 8.195 8.518 -0.323 RESID 43 (I): N 117.589 117.589 120.101 -2.512 RESID 43 (I): HA 3.607 3.607 3.891 -0.284 RESID 43 (I): C 177.323 177.323 178.300 -0.977 RESID 43 (I): CA 65.249 65.249 63.737 1.512 RESID 43 (I): CB 38.038 38.038 36.720 1.318 RESID 43 (I): H 8.428 8.428 7.652 0.776 RESID 44 (S): N 115.950 115.950 116.549 -0.599 RESID 44 (S): HA 4.012 4.012 4.226 -0.214 RESID 44 (S): C 176.965 176.965 176.815 0.150 RESID 44 (S): CA 63.575 63.575 61.922 1.653 RESID 44 (S): H 7.984 7.984 7.856 0.128 RESID 45 (V): N 123.544 123.544 121.013 2.531 RESID 45 (V): HA 3.548 3.548 3.684 -0.136 RESID 45 (V): C 177.139 177.139 177.656 -0.517 RESID 45 (V): CA 67.233 67.233 66.639 0.594 RESID 45 (V): CB 31.642 31.642 31.672 -0.030 RESID 45 (V): H 8.280 8.280 8.446 -0.166 RESID 46 (L): N 119.883 119.883 119.714 0.169 RESID 46 (L): HA 3.943 3.943 3.942 0.001 RESID 46 (L): C 180.125 180.125 178.725 1.400 RESID 46 (L): CA 58.600 58.600 57.977 0.623 RESID 46 (L): CB 42.012 42.012 41.818 0.194 RESID 46 (L): H 8.117 8.117 7.278 0.839 RESID 47 (L): N 120.193 120.193 119.080 1.113 RESID 47 (L): HA 4.004 4.004 3.942 0.062 RESID 47 (L): C 178.370 178.370 178.692 -0.322 RESID 47 (L): CA 58.426 58.426 58.319 0.107 RESID 47 (L): CB 42.055 42.055 41.492 0.563 RESID 47 (L): H 8.933 8.933 7.611 1.322 RESID 48 (S): N 115.861 115.861 115.502 0.359 RESID 48 (S): HA 4.013 4.013 4.101 -0.088 RESID 48 (S): C 175.642 175.642 176.953 -1.311 RESID 48 (S): CA 63.571 63.571 61.701 1.870 RESID 48 (S): CB 62.879 62.879 63.120 -0.241 RESID 48 (S): H 7.996 7.996 7.655 0.341 RESID 49 (L): N 120.673 120.673 122.823 -2.150 RESID 49 (L): HA 4.035 4.035 4.210 -0.175 RESID 49 (L): C 178.229 178.229 178.750 -0.521 RESID 49 (L): CA 58.283 58.283 58.162 0.121 RESID 49 (L): CB 41.946 41.946 42.311 -0.365 RESID 49 (L): H 8.352 8.352 7.749 0.603 RESID 50 (T): N 115.582 115.582 115.152 0.430 RESID 50 (T): HA 3.672 3.672 4.109 -0.437 RESID 50 (T): C 175.877 175.877 176.745 -0.868 RESID 50 (T): CA 68.628 68.628 66.297 2.331 RESID 50 (T): H 7.937 7.937 7.696 0.241 RESID 51 (V): N 119.774 119.774 122.736 -2.962 RESID 51 (V): HA 3.498 3.498 3.833 -0.335 RESID 51 (V): C 177.162 177.162 177.066 0.096 RESID 51 (V): CA 67.585 67.585 66.587 0.998 RESID 51 (V): CB 31.521 31.521 31.746 -0.225 RESID 51 (V): H 8.115 8.115 8.009 0.106 RESID 52 (F): N 118.808 118.808 120.384 -1.576 RESID 52 (F): HA 4.122 4.122 4.352 -0.230 RESID 52 (F): C 176.697 176.697 176.792 -0.095 RESID 52 (F): CA 61.771 61.771 60.898 0.873 RESID 52 (F): CB 39.262 39.262 39.203 0.059 RESID 52 (F): H 8.256 8.256 8.470 -0.214 RESID 53 (L): N 117.267 117.267 122.650 -5.383 RESID 53 (L): HA 3.893 3.893 3.490 0.403 RESID 53 (L): C 179.319 179.319 177.597 1.722 RESID 53 (L): CA 57.985 57.985 57.847 0.138 RESID 53 (L): CB 41.827 41.827 41.405 0.422 RESID 53 (L): H 8.443 8.443 7.592 0.851 RESID 54 (L): N 119.762 119.762 118.930 0.832 RESID 54 (L): HA 4.054 4.054 3.882 0.172 RESID 54 (L): C 178.827 178.827 178.999 -0.172 RESID 54 (L): CA 58.105 58.105 57.975 0.130 RESID 54 (L): CB 41.947 41.947 41.867 0.079 RESID 54 (L): H 8.205 8.205 7.329 0.876 RESID 55 (L): N 118.585 118.585 118.237 0.348 RESID 55 (L): HA 4.077 4.077 3.890 0.187 RESID 55 (L): C 178.909 178.909 178.718 0.191 RESID 55 (L): CA 58.108 58.108 57.762 0.346 RESID 55 (L): CB 41.979 41.979 41.830 0.149 RESID 55 (L): H 8.179 8.179 7.352 0.827 RESID 56 (I): N 116.079 116.079 115.661 0.418 RESID 56 (I): HA 3.729 3.729 3.905 -0.176 RESID 56 (I): C 176.988 176.988 177.984 -0.996 RESID 56 (I): CA 64.257 64.257 63.727 0.530 RESID 56 (I): CB 37.417 37.417 36.522 0.895 RESID 56 (I): H 8.040 8.040 7.352 0.688 RESID 57 (T): N 110.105 110.105 110.562 -0.457 RESID 57 (T): HA 4.015 4.015 4.198 -0.183 RESID 57 (T): C 175.435 175.435 175.666 -0.231 RESID 57 (T): CA 65.067 65.067 64.322 0.745 RESID 57 (T): CB 69.179 69.179 68.592 0.587 RESID 57 (T): H 7.655 7.655 7.721 -0.066 RESID 58 (E): N 117.313 117.313 120.563 -3.250 RESID 58 (E): HA 4.333 4.333 4.298 0.035 RESID 58 (E): C 176.940 176.940 177.844 -0.904 RESID 58 (E): CA 57.068 57.068 58.108 -1.040 RESID 58 (E): CB 29.396 29.396 30.219 -0.823 RESID 58 (E): H 7.521 7.521 7.743 -0.222 RESID 59 (I): N 114.870 114.870 114.183 0.687 RESID 59 (I): HA 4.089 4.089 4.091 -0.002 RESID 59 (I): C 175.456 175.456 175.963 -0.507 RESID 59 (I): CA 62.434 62.434 61.880 0.554 RESID 59 (I): CB 38.657 38.657 38.565 0.093 RESID 59 (I): H 7.579 7.579 7.220 0.359 RESID 60 (I): N 119.354 119.354 119.105 0.249 RESID 60 (I): HA 4.304 4.304 3.895 0.409 RESID 60 (I): CA 59.617 59.617 61.571 -1.954 RESID 60 (I): CB 38.862 38.862 36.550 2.312 RESID 60 (I): H 7.629 7.629 7.660 -0.031 RESID 61 (P): HA 4.400 4.400 4.262 0.138 RESID 61 (P): C 177.144 177.144 176.764 0.380 RESID 61 (P): CA 63.808 63.808 63.606 0.202 RESID 61 (P): CB 31.882 31.882 32.193 -0.311 RESID 62 (S): N 114.474 114.474 113.618 0.856 RESID 62 (S): HA 4.434 4.434 4.222 0.212 RESID 62 (S): C 175.161 175.161 173.589 1.572 RESID 62 (S): CA 59.047 59.047 58.960 0.087 RESID 62 (S): CB 63.704 63.704 63.206 0.497 RESID 62 (S): H 8.186 8.186 7.952 0.234 RESID 63 (T): N 113.573 113.573 119.876 -6.303 RESID 63 (T): HA 4.319 4.319 4.635 -0.316 RESID 63 (T): C 174.834 174.834 173.944 0.890 RESID 63 (T): CA 62.377 62.377 61.276 1.101 RESID 63 (T): CB 69.422 69.422 70.233 -0.811 RESID 63 (T): H 7.963 7.963 8.304 -0.341 RESID 64 (S): N 116.598 116.598 120.023 -3.425 RESID 64 (S): HA 4.428 4.428 4.743 -0.315 RESID 64 (S): C 174.618 174.618 174.063 0.555 RESID 64 (S): CA 59.045 59.045 57.191 1.854 RESID 64 (S): CB 63.700 63.700 64.908 -1.208 RESID 64 (S): H 8.052 8.052 8.524 -0.472 RESID 65 (S): N 116.673 116.673 117.527 -0.854 RESID 65 (S): HA 4.432 4.432 4.284 0.148 RESID 65 (S): C 174.335 174.335 175.318 -0.983 RESID 65 (S): CA 58.927 58.927 61.376 -2.449 RESID 65 (S): CB 63.621 63.621 63.017 0.604 RESID 65 (S): H 8.114 8.114 8.478 -0.364 RESID 66 (V): N 119.054 119.054 118.123 0.931 RESID 66 (V): HA 4.170 4.170 4.012 0.158 RESID 66 (V): C 175.278 175.278 175.520 -0.242 RESID 66 (V): CA 62.062 62.062 64.288 -2.226 RESID 66 (V): CB 32.629 32.629 31.649 0.980 RESID 66 (V): H 7.740 7.740 8.048 -0.308 RESID 67 (S): N 118.882 118.882 116.375 2.507 RESID 67 (S): HA 4.704 4.704 4.906 -0.202 RESID 67 (S): CA 56.715 56.715 55.136 1.579 RESID 67 (S): CB 63.624 63.624 63.249 0.375 RESID 67 (S): H 8.060 8.060 7.811 0.249 RESID 68 (P): HA 4.400 4.400 4.719 -0.319 RESID 68 (P): C 176.925 176.925 176.795 0.130 RESID 68 (P): CA 63.748 63.748 62.462 1.286 RESID 68 (P): CB 32.005 32.005 30.623 1.382 RESID 69 (S): N 114.930 114.930 120.348 -5.418 RESID 69 (S): HA 4.422 4.422 4.226 0.196 RESID 69 (S): C 175.617 175.617 176.253 -0.636 RESID 69 (S): CA 58.697 58.697 57.410 1.287 RESID 69 (S): CB 63.804 63.804 64.615 -0.811 RESID 69 (S): H 8.205 8.205 7.803 0.402 RESID 70 (I): N 120.840 120.840 121.701 -0.861 RESID 70 (I): HA 3.992 3.992 4.107 -0.115 RESID 70 (I): C 177.524 177.524 177.156 0.368 RESID 70 (I): CA 64.335 64.335 62.298 2.037 RESID 70 (I): CB 37.460 37.460 37.833 -0.373 RESID 70 (I): H 8.283 8.283 8.778 -0.495 RESID 71 (G): N 107.823 107.823 108.350 -0.527 RESID 71 (G): C 175.296 175.296 176.166 -0.870 RESID 71 (G): CA 47.455 47.455 47.288 0.167 RESID 71 (G): H 8.557 8.557 8.444 0.113 RESID 72 (E): N 120.835 120.835 120.784 0.051 RESID 72 (E): HA 3.847 3.847 4.227 -0.380 RESID 72 (E): C 178.198 178.198 178.318 -0.120 RESID 72 (E): CA 60.117 60.117 58.822 1.296 RESID 72 (E): CB 29.393 29.393 29.718 -0.325 RESID 72 (E): H 7.922 7.922 7.796 0.126 RESID 73 (Y): N 117.375 117.375 122.112 -4.737 RESID 73 (Y): HA 4.162 4.162 4.286 -0.124 RESID 73 (Y): C 179.912 179.912 178.023 1.889 RESID 73 (Y): CA 62.155 62.155 61.252 0.903 RESID 73 (Y): CB 38.766 38.766 38.623 0.143 RESID 73 (Y): H 8.062 8.062 7.924 0.138 RESID 74 (L): N 121.493 121.493 119.239 2.254 RESID 74 (L): HA 4.049 4.049 3.661 0.388 RESID 74 (L): C 178.063 178.063 178.611 -0.548 RESID 74 (L): CA 58.495 58.495 57.602 0.892 RESID 74 (L): CB 41.847 41.847 41.776 0.071 RESID 74 (L): H 8.552 8.552 8.829 -0.277 RESID 75 (L): N 120.375 120.375 120.651 -0.276 RESID 75 (L): HA 4.040 4.040 4.015 0.025 RESID 75 (L): C 178.515 178.515 178.246 0.269 RESID 75 (L): CA 58.638 58.638 58.238 0.400 RESID 75 (L): CB 42.039 42.039 42.042 -0.003 RESID 75 (L): H 8.276 8.276 7.444 0.832 RESID 76 (F): N 116.626 116.626 118.095 -1.469 RESID 76 (F): HA 4.079 4.079 4.099 -0.020 RESID 76 (F): C 177.399 177.399 178.011 -0.612 RESID 76 (F): CA 61.734 61.734 61.846 -0.112 RESID 76 (F): CB 38.741 38.741 38.617 0.124 RESID 76 (F): H 8.454 8.454 7.975 0.479 RESID 77 (T): N 116.080 116.080 115.252 0.828 RESID 77 (T): HA 3.687 3.687 3.945 -0.258 RESID 77 (T): C 176.018 176.018 176.532 -0.514 RESID 77 (T): CA 68.640 68.640 66.214 2.426 RESID 77 (T): H 8.224 8.224 8.641 -0.417 RESID 78 (M): N 119.394 119.394 121.043 -1.649 RESID 78 (M): HA 4.129 4.129 4.040 0.089 RESID 78 (M): C 179.608 179.608 178.430 1.178 RESID 78 (M): CA 58.831 58.831 60.003 -1.172 RESID 78 (M): CB 31.590 31.590 32.499 -0.909 RESID 78 (M): H 8.372 8.372 7.581 0.791 RESID 79 (I): N 121.819 121.819 118.307 3.512 RESID 79 (I): HA 3.550 3.550 3.730 -0.180 RESID 79 (I): C 176.426 176.426 177.689 -1.263 RESID 79 (I): CA 65.876 65.876 64.458 1.418 RESID 79 (I): CB 37.673 37.673 37.473 0.200 RESID 79 (I): H 8.391 8.391 7.689 0.702 RESID 80 (F): N 119.916 119.916 121.601 -1.685 RESID 80 (F): HA 4.053 4.053 4.128 -0.075 RESID 80 (F): C 178.568 178.568 177.239 1.329 RESID 80 (F): CA 62.307 62.307 62.121 0.186 RESID 80 (F): CB 38.774 38.774 39.536 -0.762 RESID 80 (F): H 8.479 8.479 7.761 0.718 RESID 81 (V): N 120.191 120.191 115.683 4.508 RESID 81 (V): HA 3.453 3.453 3.633 -0.180 RESID 81 (V): C 178.225 178.225 177.530 0.695 RESID 81 (V): CA 67.408 67.408 66.123 1.285 RESID 81 (V): CB 31.556 31.556 30.529 1.027 RESID 81 (V): H 8.928 8.928 8.761 0.167 RESID 82 (T): N 115.930 115.930 118.237 -2.307 RESID 82 (T): HA 3.636 3.636 3.887 -0.251 RESID 82 (T): C 176.420 176.420 176.663 -0.243 RESID 82 (T): CA 68.570 68.570 66.908 1.662 RESID 82 (T): CB 68.202 68.202 68.708 -0.506 RESID 82 (T): H 7.969 7.969 7.489 0.480 RESID 83 (L): N 119.780 119.780 118.816 0.964 RESID 83 (L): HA 3.847 3.847 4.048 -0.201 RESID 83 (L): C 178.214 178.214 178.395 -0.181 RESID 83 (L): CA 58.237 58.237 58.003 0.234 RESID 83 (L): CB 41.791 41.791 41.101 0.690 RESID 83 (L): H 8.483 8.483 7.384 1.099 RESID 84 (S): N 114.559 114.559 116.794 -2.235 RESID 84 (S): HA 4.099 4.099 4.034 0.065 RESID 84 (S): C 176.799 176.799 176.899 -0.100 RESID 84 (S): CA 63.609 63.609 62.295 1.314 RESID 84 (S): CB 63.110 63.110 62.779 0.331 RESID 84 (S): H 8.023 8.023 7.312 0.711 RESID 85 (I): N 123.962 123.962 121.348 2.614 RESID 85 (I): HA 3.604 3.604 3.832 -0.228 RESID 85 (I): C 177.487 177.487 178.115 -0.628 RESID 85 (I): CA 65.759 65.759 65.203 0.557 RESID 85 (I): CB 37.887 37.887 37.930 -0.043 RESID 85 (I): H 8.054 8.054 8.222 -0.168 RESID 86 (V): N 118.744 118.744 120.585 -1.841 RESID 86 (V): HA 3.519 3.519 3.723 -0.204 RESID 86 (V): C 177.557 177.557 177.745 -0.188 RESID 86 (V): CA 67.535 67.535 66.499 1.036 RESID 86 (V): CB 31.466 31.466 32.075 -0.609 RESID 86 (V): H 8.158 8.158 7.241 0.917 RESID 87 (I): N 117.206 117.206 119.474 -2.268 RESID 87 (I): HA 3.604 3.604 3.767 -0.163 RESID 87 (I): C 177.283 177.283 178.295 -1.012 RESID 87 (I): CA 65.676 65.676 63.492 2.184 RESID 87 (I): CB 37.589 37.589 36.594 0.995 RESID 87 (I): H 8.459 8.459 8.489 -0.030 RESID 88 (T): N 116.158 116.158 117.171 -1.013 RESID 88 (T): HA 3.672 3.672 4.255 -0.583 RESID 88 (T): C 175.485 175.485 176.966 -1.481 RESID 88 (T): CA 68.549 68.549 67.786 0.763 RESID 88 (T): CB 68.127 68.127 68.914 -0.787 RESID 88 (T): H 7.776 7.776 8.372 -0.596 RESID 89 (V): N 117.985 117.985 121.268 -3.283 RESID 89 (V): HA 3.543 3.543 3.946 -0.403 RESID 89 (V): C 177.393 177.393 177.642 -0.249 RESID 89 (V): CA 66.590 66.590 65.629 0.961 RESID 89 (V): CB 31.778 31.778 31.977 -0.199 RESID 89 (V): H 8.206 8.206 7.650 0.556 RESID 90 (F): N 116.709 116.709 119.871 -3.162 RESID 90 (F): HA 4.378 4.378 4.259 0.119 RESID 90 (F): C 177.305 177.305 177.477 -0.172 RESID 90 (F): CA 61.119 61.119 61.570 -0.451 RESID 90 (F): CB 39.385 39.385 38.736 0.649 RESID 90 (F): H 7.956 7.956 7.724 0.232 RESID 91 (V): N 116.565 116.565 119.449 -2.884 RESID 91 (V): HA 3.835 3.835 3.698 0.137 RESID 91 (V): C 176.927 176.927 177.566 -0.639 RESID 91 (V): CA 65.347 65.347 66.206 -0.858 RESID 91 (V): CB 31.867 31.867 31.861 0.006 RESID 91 (V): H 8.239 8.239 7.790 0.449 RESID 92 (L): N 117.443 117.443 117.279 0.164 RESID 92 (L): HA 4.194 4.194 4.232 -0.038 RESID 92 (L): C 177.180 177.180 177.543 -0.363 RESID 92 (L): CA 56.184 56.184 56.453 -0.269 RESID 92 (L): CB 41.944 41.944 42.215 -0.271 RESID 92 (L): H 7.967 7.967 7.631 0.336 RESID 93 (N): N 116.705 116.705 116.388 0.317 RESID 93 (N): HA 4.647 4.647 4.562 0.085 RESID 93 (N): C 175.129 175.129 176.248 -1.119 RESID 93 (N): CA 53.854 53.854 55.155 -1.301 RESID 93 (N): CB 39.395 39.395 38.925 0.470 RESID 93 (N): H 7.683 7.683 7.740 -0.057 RESID 94 (V): N 118.224 118.224 121.836 -3.612 RESID 94 (V): HA 3.961 3.961 3.990 -0.029 RESID 94 (V): C 175.600 175.600 174.635 0.965 RESID 94 (V): CA 62.825 62.825 62.337 0.488 RESID 94 (V): CB 32.214 32.214 32.679 -0.465 RESID 94 (V): H 7.627 7.627 7.968 -0.341 RESID 95 (H): N 120.999 120.999 122.584 -1.585 RESID 95 (H): HA 4.593 4.593 4.883 -0.290 RESID 95 (H): C 174.146 174.146 173.925 0.221 RESID 95 (H): CA 55.666 55.666 54.223 1.443 RESID 95 (H): CB 29.736 29.736 29.049 0.687 RESID 95 (H): H 8.263 8.263 7.866 0.397 RESID 96 (H): N 122.740 122.740 119.927 2.813 RESID 96 (H): HA 4.633 4.633 4.722 -0.089 RESID 96 (H): CA 55.895 55.895 56.407 -0.512 RESID 96 (H): CB 29.750 29.750 30.016 -0.266 RESID 96 (H): H 8.298 8.298 8.433 -0.135 RESID 97 (R): N 118.503 118.503 118.740 -0.237 RESID 97 (R): HA 4.312 4.312 4.627 -0.315 RESID 97 (R): C 175.776 175.776 175.050 0.726 RESID 97 (R): CA 56.225 56.225 54.986 1.239 RESID 97 (R): CB 30.912 30.912 29.416 1.496 RESID 97 (R): H 8.250 8.250 8.155 0.095 RESID 98 (S): N 118.482 118.482 116.348 2.134 RESID 98 (S): HA 4.722 4.722 4.966 -0.244 RESID 98 (S): CA 56.547 56.547 55.658 0.889 RESID 98 (S): CB 63.624 63.624 65.145 -1.521 RESID 98 (S): H 8.254 8.254 7.596 0.658 RESID 99 (P): HA 4.403 4.403 4.344 0.059 RESID 99 (P): C 176.899 176.899 176.548 0.351 RESID 99 (P): CA 63.701 63.701 63.580 0.121 RESID 99 (P): CB 31.949 31.949 31.953 -0.005 RESID 100 (E): N 120.187 120.187 116.740 3.447 RESID 100 (E): HA 4.288 4.288 4.033 0.255 RESID 100 (E): C 176.593 176.593 176.451 0.142 RESID 100 (E): CA 56.722 56.722 57.456 -0.734 RESID 100 (E): CB 29.999 29.999 29.062 0.937 RESID 100 (E): H 8.401 8.401 8.530 -0.129 RESID 101 (T): N 113.968 113.968 112.357 1.611 RESID 101 (T): HA 4.286 4.286 4.232 0.054 RESID 101 (T): C 174.525 174.525 175.037 -0.512 RESID 101 (T): CA 61.956 61.956 63.344 -1.388 RESID 101 (T): CB 69.697 69.697 69.066 0.631 RESID 101 (T): H 7.945 7.945 8.147 -0.202 RESID 102 (H): N 120.322 120.322 117.903 2.419 RESID 102 (H): HA 4.741 4.741 4.648 0.093 RESID 102 (H): C 174.783 174.783 174.268 0.515 RESID 102 (H): CA 55.701 55.701 56.025 -0.324 RESID 102 (H): CB 29.093 29.093 31.128 -2.035 RESID 102 (H): H 8.455 8.455 7.894 0.561 RESID 103 (T): N 114.282 114.282 114.861 -0.579 RESID 103 (T): HA 4.352 4.352 4.514 -0.162 RESID 103 (T): C 175.104 175.104 174.312 0.792 RESID 103 (T): CA 62.057 62.057 61.269 0.788 RESID 103 (T): CB 69.966 69.966 69.750 0.216 RESID 103 (T): H 8.069 8.069 8.035 0.034 RESID 104 (G): N 111.159 111.159 109.802 1.357 RESID 104 (G): C 174.776 174.776 173.819 0.957 RESID 104 (G): CA 45.588 45.588 45.282 0.306 RESID 104 (G): H 8.393 8.393 8.161 0.232 RESID 105 (G): N 108.657 108.657 109.576 -0.919 RESID 105 (G): C 174.957 174.957 174.700 0.257 RESID 105 (G): CA 45.612 45.612 45.314 0.298 RESID 105 (G): H 8.275 8.275 8.578 -0.303 RESID 106 (G): N 108.870 108.870 108.955 -0.085 RESID 106 (G): C 174.877 174.877 173.370 1.507 RESID 106 (G): CA 45.665 45.665 44.956 0.709 RESID 106 (G): H 8.357 8.357 8.101 0.256 RESID 107 (G): N 108.476 108.476 110.292 -1.816 RESID 107 (G): C 174.877 174.877 174.295 0.582 RESID 107 (G): CA 45.696 45.696 45.892 -0.196 RESID 107 (G): H 8.330 8.330 8.386 -0.056 RESID 108 (G): N 108.486 108.486 110.546 -2.060 RESID 108 (G): C 175.345 175.345 175.275 0.070 RESID 108 (G): CA 45.763 45.763 44.343 1.420 RESID 108 (G): H 8.328 8.328 8.432 -0.104 RESID 109 (I): N 120.433 120.433 120.747 -0.314 RESID 109 (I): HA 3.968 3.968 3.939 0.029 RESID 109 (I): C 176.127 176.127 177.171 -1.044 RESID 109 (I): CA 62.735 62.735 63.435 -0.700 RESID 109 (I): CB 38.125 38.125 38.206 -0.081 RESID 109 (I): H 8.192 8.192 7.871 0.321 RESID 110 (D): N 121.148 121.148 119.341 1.807 RESID 110 (D): HA 4.306 4.306 4.489 -0.183 RESID 110 (D): C 177.651 177.651 178.259 -0.608 RESID 110 (D): CA 56.776 56.776 57.885 -1.109 RESID 110 (D): CB 41.097 41.097 40.630 0.467 RESID 110 (D): H 8.427 8.427 8.624 -0.197 RESID 111 (R): N 119.228 119.228 118.969 0.259 RESID 111 (R): HA 3.996 3.996 4.314 -0.318 RESID 111 (R): C 177.786 177.786 178.940 -1.154 RESID 111 (R): CA 58.942 58.942 59.079 -0.137 RESID 111 (R): CB 30.196 30.196 29.930 0.266 RESID 111 (R): H 7.850 7.850 8.437 -0.587 RESID 112 (I): N 118.000 118.000 119.653 -1.653 RESID 112 (I): HA 3.813 3.813 4.127 -0.314 RESID 112 (I): C 177.496 177.496 177.975 -0.479 RESID 112 (I): CA 64.812 64.812 62.266 2.546 RESID 112 (I): CB 37.727 37.727 36.971 0.756 RESID 112 (I): H 7.764 7.764 7.748 0.016 RESID 113 (F): N 118.367 118.367 122.102 -3.735 RESID 113 (F): HA 4.255 4.255 4.284 -0.029 RESID 113 (F): C 177.218 177.218 177.447 -0.229 RESID 113 (F): CA 61.433 61.433 62.393 -0.960 RESID 113 (F): CB 38.807 38.807 39.214 -0.407 RESID 113 (F): H 7.963 7.963 8.017 -0.054 RESID 114 (L): N 118.921 118.921 117.954 0.967 RESID 114 (L): HA 3.997 3.997 3.997 0.000 RESID 114 (L): C 178.297 178.297 178.431 -0.134 RESID 114 (L): CA 58.611 58.611 58.371 0.240 RESID 114 (L): CB 41.952 41.952 41.326 0.626 RESID 114 (L): H 7.939 7.939 8.202 -0.263 RESID 115 (W): N 117.464 117.464 119.498 -2.034 RESID 115 (W): HA 4.374 4.374 4.408 -0.034 RESID 115 (W): C 178.572 178.572 178.276 0.296 RESID 115 (W): CA 60.922 60.922 59.809 1.113 RESID 115 (W): CB 28.507 28.507 29.795 -1.288 RESID 115 (W): H 7.969 7.969 7.650 0.319 RESID 116 (M): N 117.069 117.069 118.941 -1.872 RESID 116 (M): HA 4.065 4.065 4.241 -0.176 RESID 116 (M): C 177.425 177.425 178.215 -0.790 RESID 116 (M): CA 59.289 59.289 59.109 0.180 RESID 116 (M): CB 31.692 31.692 32.526 -0.834 RESID 116 (M): H 8.465 8.465 7.739 0.726 RESID 117 (F): N 118.755 118.755 117.591 1.164 RESID 117 (F): HA 4.099 4.099 4.109 -0.010 RESID 117 (F): C 177.965 177.965 178.230 -0.265 RESID 117 (F): CA 61.708 61.708 62.218 -0.510 RESID 117 (F): CB 39.185 39.185 38.268 0.917 RESID 117 (F): H 8.418 8.418 7.870 0.548 RESID 118 (I): N 119.133 119.133 115.393 3.740 RESID 118 (I): HA 3.344 3.344 3.928 -0.584 RESID 118 (I): C 177.244 177.244 177.647 -0.403 RESID 118 (I): CA 65.825 65.825 64.329 1.496 RESID 118 (I): CB 37.548 37.548 37.793 -0.245 RESID 118 (I): H 8.266 8.266 7.748 0.518 RESID 119 (I): N 118.846 118.846 121.534 -2.688 RESID 119 (I): HA 3.572 3.572 3.916 -0.344 RESID 119 (I): C 177.523 177.523 177.657 -0.134 RESID 119 (I): CA 65.889 65.889 65.201 0.688 RESID 119 (I): CB 37.564 37.564 38.295 -0.731 RESID 119 (I): H 8.308 8.308 7.336 0.972 RESID 120 (V): N 119.228 119.228 117.174 2.054 RESID 120 (V): HA 3.508 3.508 3.800 -0.292 RESID 120 (V): C 177.651 177.651 177.506 0.145 RESID 120 (V): CA 67.601 67.601 65.885 1.716 RESID 120 (V): CB 31.406 31.406 31.462 -0.056 RESID 120 (V): H 8.399 8.399 8.021 0.378 RESID 121 (C): N 117.151 117.151 119.455 -2.304 RESID 121 (C): HA 3.903 3.903 4.131 -0.228 RESID 121 (C): C 177.719 177.719 177.039 0.680 RESID 121 (C): CA 64.298 64.298 64.306 -0.008 RESID 121 (C): CB 26.677 26.677 27.250 -0.573 RESID 121 (C): H 8.008 8.008 7.553 0.455 RESID 122 (L): N 121.402 121.402 120.738 0.664 RESID 122 (L): HA 3.983 3.983 4.222 -0.239 RESID 122 (L): C 178.282 178.282 178.761 -0.479 RESID 122 (L): CA 58.545 58.545 57.669 0.876 RESID 122 (L): CB 41.966 41.966 41.486 0.480 RESID 122 (L): H 8.417 8.417 7.670 0.747 RESID 123 (L): N 118.543 118.543 120.194 -1.651 RESID 123 (L): HA 3.920 3.920 4.074 -0.154 RESID 123 (L): C 179.028 179.028 178.721 0.307 RESID 123 (L): CA 58.117 58.117 58.434 -0.318 RESID 123 (L): CB 42.056 42.056 41.023 1.033 RESID 123 (L): H 8.590 8.590 7.770 0.820 RESID 124 (G): N 104.896 104.896 105.732 -0.836 RESID 124 (G): C 173.932 173.932 176.028 -2.096 RESID 124 (G): CA 47.227 47.227 47.480 -0.253 RESID 124 (G): H 8.601 8.601 8.492 0.109 RESID 125 (T): N 115.403 115.403 118.942 -3.539 RESID 125 (T): HA 3.686 3.686 3.837 -0.151 RESID 125 (T): C 176.407 176.407 176.602 -0.195 RESID 125 (T): CA 67.565 67.565 67.311 0.254 RESID 125 (T): CB 68.143 68.143 68.698 -0.555 RESID 125 (T): H 7.734 7.734 7.419 0.315 RESID 126 (V): N 119.056 119.056 121.081 -2.025 RESID 126 (V): HA 3.539 3.539 3.734 -0.195 RESID 126 (V): C 177.628 177.628 178.020 -0.392 RESID 126 (V): CA 66.601 66.601 66.683 -0.082 RESID 126 (V): CB 31.494 31.494 31.711 -0.217 RESID 126 (V): H 8.015 8.015 7.830 0.185 RESID 127 (G): N 104.644 104.644 107.338 -2.694 RESID 127 (G): C 173.933 173.933 175.772 -1.839 RESID 127 (G): CA 47.281 47.281 47.122 0.159 RESID 127 (G): H 8.248 8.248 8.503 -0.255 RESID 128 (L): N 117.354 117.354 120.532 -3.178 RESID 128 (L): HA 4.012 4.012 4.056 -0.044 RESID 128 (L): C 177.443 177.443 177.994 -0.551 RESID 128 (L): CA 56.626 56.626 57.124 -0.498 RESID 128 (L): CB 42.260 42.260 41.864 0.396 RESID 128 (L): H 7.568 7.568 7.845 -0.277 RESID 129 (F): N 113.971 113.971 117.717 -3.746 RESID 129 (F): HA 4.458 4.458 4.326 0.132 RESID 129 (F): C 176.216 176.216 176.368 -0.152 RESID 129 (F): CA 58.385 58.385 61.623 -3.238 RESID 129 (F): CB 39.719 39.719 40.069 -0.350 RESID 129 (F): H 7.639 7.639 7.439 0.200 RESID 130 (L): N 117.752 117.752 118.544 -0.792 RESID 130 (L): HA 4.433 4.433 4.825 -0.392 RESID 130 (L): CA 54.156 54.156 52.463 1.693 RESID 130 (L): H 8.099 8.099 7.834 0.265 RESID 131 (P): HA 4.450 4.450 4.874 -0.424 RESID 131 (P): CA 63.899 63.899 61.484 2.415 RESID 132 (P): HA 4.262 4.262 4.435 -0.173 RESID 132 (P): C 177.616 177.616 177.597 0.019 RESID 132 (P): CA 64.980 64.980 63.165 1.815 RESID 132 (P): CB 31.625 31.625 32.562 -0.937 RESID 133 (W): N 115.508 115.508 118.160 -2.652 RESID 133 (W): HA 4.592 4.592 4.280 0.312 RESID 133 (W): C 176.842 176.842 176.600 0.242 RESID 133 (W): CA 57.283 57.283 59.654 -2.371 RESID 133 (W): CB 28.596 28.596 27.863 0.734 RESID 133 (W): H 7.311 7.311 8.400 -1.089 RESID 134 (L): N 119.570 119.570 119.984 -0.414 RESID 134 (L): HA 4.177 4.177 4.202 -0.025 RESID 134 (L): C 175.768 175.768 178.077 -2.309 RESID 134 (L): CA 55.621 55.621 54.489 1.132 RESID 134 (L): CB 42.648 42.648 42.117 0.531 RESID 134 (L): H 7.453 7.453 8.290 -0.837 RESID 135 (A): N 119.004 119.004 121.186 -2.182 RESID 135 (A): HA 4.223 4.223 4.088 0.135 RESID 135 (A): C 177.170 177.170 178.254 -1.084 RESID 135 (A): CA 52.456 52.456 54.154 -1.698 RESID 135 (A): CB 19.736 19.736 18.904 0.832 RESID 135 (A): H 7.541 7.541 7.911 -0.370 RESID 136 (G): N 105.879 105.879 105.482 0.397 RESID 136 (G): C 173.042 173.042 174.416 -1.374 RESID 136 (G): CA 45.693 45.693 44.990 0.703 RESID 136 (G): H 7.846 7.846 8.038 -0.192 N HA C CA CB H RESID 6 (L): -1.080 -0.304 ----- 2.140 -0.297 0.235 RESID 7 (P): ----- -0.175 0.491 2.604 -0.855 ----- RESID 8 (L): 1.689 -0.186 -0.236 0.764 0.347 -0.307 RESID 9 (F): -1.338 0.052 0.609 -0.642 0.308 0.190 RESID 10 (Y): -1.157 0.152 0.347 -0.651 0.523 -0.118 RESID 11 (T): 1.721 -0.195 0.141 1.127 -0.594 0.158 RESID 12 (I): -1.494 -0.127 -1.314 2.154 1.388 0.581 RESID 13 (N): -5.606 0.186 -1.817 -0.092 0.645 -0.346 RESID 14 (L): -1.599 0.013 -0.521 -0.424 -0.104 0.206 RESID 15 (I): -1.417 -0.101 ----- 3.046 -0.809 0.566 RESID 17 (P): ----- -0.249 -1.170 1.252 -0.011 ----- RESID 18 (C): -3.573 0.060 0.884 0.257 -0.674 0.038 RESID 19 (L): 3.075 -0.001 -0.092 1.034 0.491 1.261 RESID 20 (L): -1.244 0.143 -0.529 0.471 -0.081 0.940 RESID 21 (I): 2.787 -0.010 -0.351 0.479 0.764 0.141 RESID 22 (S): -1.877 -0.158 0.100 2.119 0.163 0.640 RESID 23 (C): -2.066 -0.154 0.887 0.983 -0.096 -0.236 RESID 24 (L): -4.331 0.108 -0.221 -0.919 -0.166 0.339 RESID 25 (T): 2.608 -0.262 -0.791 2.568 ----- 0.341 RESID 26 (V): -3.111 -0.142 -0.471 1.094 0.156 0.456 RESID 27 (L): -2.681 0.079 -1.089 0.414 1.068 -0.127 RESID 28 (V): -3.875 -0.103 -2.184 -0.788 0.119 0.351 RESID 29 (F): -2.628 0.058 -0.289 0.819 1.268 -0.109 RESID 30 (Y): -2.350 -0.082 -0.490 -0.740 0.047 0.388 RESID 31 (L): 1.433 -0.328 ----- 1.878 -2.069 0.123 RESID 34 (E): ----- ----- -0.619 2.083 ----- ----- RESID 35 (C): -9.000 0.086 -1.386 -0.570 0.875 -1.252 RESID 36 (G): 2.103 ----- -0.697 0.378 ----- -0.301 RESID 37 (E): -0.264 -0.107 -0.817 -0.888 -0.358 0.646 RESID 38 (K): 3.843 -0.028 -0.720 -0.391 -0.332 0.758 RESID 39 (I): -3.001 -0.159 -0.906 1.083 ----- -0.117 RESID 40 (T): 3.133 -0.123 -0.935 1.187 ----- 0.468 RESID 41 (L): 0.408 -0.107 0.164 0.036 0.300 0.502 RESID 42 (C): 0.055 -0.124 -0.814 0.773 0.066 -0.323 RESID 43 (I): -2.512 -0.284 -0.977 1.512 1.318 0.776 RESID 44 (S): -0.599 -0.214 0.150 1.653 ----- 0.128 RESID 45 (V): 2.531 -0.136 -0.517 0.594 -0.030 -0.166 RESID 46 (L): 0.169 0.001 1.400 0.623 0.194 0.839 RESID 47 (L): 1.113 0.062 -0.322 0.107 0.563 1.322 RESID 48 (S): 0.359 -0.088 -1.311 1.870 -0.241 0.341 RESID 49 (L): -2.150 -0.175 -0.521 0.121 -0.365 0.603 RESID 50 (T): 0.430 -0.437 -0.868 2.331 ----- 0.241 RESID 51 (V): -2.962 -0.335 0.096 0.998 -0.225 0.106 RESID 52 (F): -1.576 -0.230 -0.095 0.873 0.059 -0.214 RESID 53 (L): -5.383 0.403 1.722 0.138 0.422 0.851 RESID 54 (L): 0.832 0.172 -0.172 0.130 0.079 0.876 RESID 55 (L): 0.348 0.187 0.191 0.346 0.149 0.827 RESID 56 (I): 0.418 -0.176 -0.996 0.530 0.895 0.688 RESID 57 (T): -0.457 -0.183 -0.231 0.745 0.587 -0.066 RESID 58 (E): -3.250 0.035 -0.904 -1.040 -0.823 -0.222 RESID 59 (I): 0.687 -0.002 -0.507 0.554 0.093 0.359 RESID 60 (I): 0.249 0.409 ----- -1.954 2.312 -0.031 RESID 61 (P): ----- 0.138 0.380 0.202 -0.311 ----- RESID 62 (S): 0.856 0.212 1.572 0.087 0.497 0.234 RESID 63 (T): -6.303 -0.316 0.890 1.101 -0.811 -0.341 RESID 64 (S): -3.425 -0.315 0.555 1.854 -1.208 -0.472 RESID 65 (S): -0.854 0.148 -0.983 -2.449 0.604 -0.364 RESID 66 (V): 0.931 0.158 -0.242 -2.226 0.980 -0.308 RESID 67 (S): 2.507 -0.202 ----- 1.579 0.375 0.249 RESID 68 (P): ----- -0.319 0.130 1.286 1.382 ----- RESID 69 (S): -5.418 0.196 -0.636 1.287 -0.811 0.402 RESID 70 (I): -0.861 -0.115 0.368 2.037 -0.373 -0.495 RESID 71 (G): -0.527 ----- -0.870 0.167 ----- 0.113 RESID 72 (E): 0.051 -0.380 -0.120 1.296 -0.325 0.126 RESID 73 (Y): -4.737 -0.124 1.889 0.903 0.143 0.138 RESID 74 (L): 2.254 0.388 -0.548 0.892 0.071 -0.277 RESID 75 (L): -0.276 0.025 0.269 0.400 -0.003 0.832 RESID 76 (F): -1.469 -0.020 -0.612 -0.112 0.124 0.479 RESID 77 (T): 0.828 -0.258 -0.514 2.426 ----- -0.417 RESID 78 (M): -1.649 0.089 1.178 -1.172 -0.909 0.791 RESID 79 (I): 3.512 -0.180 -1.263 1.418 0.200 0.702 RESID 80 (F): -1.685 -0.075 1.329 0.186 -0.762 0.718 RESID 81 (V): 4.508 -0.180 0.695 1.285 1.027 0.167 RESID 82 (T): -2.307 -0.251 -0.243 1.662 -0.506 0.480 RESID 83 (L): 0.964 -0.201 -0.181 0.234 0.690 1.099 RESID 84 (S): -2.235 0.065 -0.100 1.314 0.331 0.711 RESID 85 (I): 2.614 -0.228 -0.628 0.557 -0.043 -0.168 RESID 86 (V): -1.841 -0.204 -0.188 1.036 -0.609 0.917 RESID 87 (I): -2.268 -0.163 -1.012 2.184 0.995 -0.030 RESID 88 (T): -1.013 -0.583 -1.481 0.763 -0.787 -0.596 RESID 89 (V): -3.283 -0.403 -0.249 0.961 -0.199 0.556 RESID 90 (F): -3.162 0.119 -0.172 -0.451 0.649 0.232 RESID 91 (V): -2.884 0.137 -0.639 -0.858 0.006 0.449 RESID 92 (L): 0.164 -0.038 -0.363 -0.269 -0.271 0.336 RESID 93 (N): 0.317 0.085 -1.119 -1.301 0.470 -0.057 RESID 94 (V): -3.612 -0.029 0.965 0.488 -0.465 -0.341 RESID 95 (H): -1.585 -0.290 0.221 1.443 0.687 0.397 RESID 96 (H): 2.813 -0.089 ----- -0.512 -0.266 -0.135 RESID 97 (R): -0.237 -0.315 0.726 1.239 1.496 0.095 RESID 98 (S): 2.134 -0.244 ----- 0.889 -1.521 0.658 RESID 99 (P): ----- 0.059 0.351 0.121 -0.005 ----- RESID 100 (E): 3.447 0.255 0.142 -0.734 0.937 -0.129 RESID 101 (T): 1.611 0.054 -0.512 -1.388 0.631 -0.202 RESID 102 (H): 2.419 0.093 0.515 -0.324 -2.035 0.561 RESID 103 (T): -0.579 -0.162 0.792 0.788 0.216 0.034 RESID 104 (G): 1.357 ----- 0.957 0.306 ----- 0.232 RESID 105 (G): -0.919 ----- 0.257 0.298 ----- -0.303 RESID 106 (G): -0.085 ----- 1.507 0.709 ----- 0.256 RESID 107 (G): -1.816 ----- 0.582 -0.196 ----- -0.056 RESID 108 (G): -2.060 ----- 0.070 1.420 ----- -0.104 RESID 109 (I): -0.314 0.029 -1.044 -0.700 -0.081 0.321 RESID 110 (D): 1.807 -0.183 -0.608 -1.109 0.467 -0.197 RESID 111 (R): 0.259 -0.318 -1.154 -0.137 0.266 -0.587 RESID 112 (I): -1.653 -0.314 -0.479 2.546 0.756 0.016 RESID 113 (F): -3.735 -0.029 -0.229 -0.960 -0.407 -0.054 RESID 114 (L): 0.967 0.000 -0.134 0.240 0.626 -0.263 RESID 115 (W): -2.034 -0.034 0.296 1.113 -1.288 0.319 RESID 116 (M): -1.872 -0.176 -0.790 0.180 -0.834 0.726 RESID 117 (F): 1.164 -0.010 -0.265 -0.510 0.917 0.548 RESID 118 (I): 3.740 -0.584 -0.403 1.496 -0.245 0.518 RESID 119 (I): -2.688 -0.344 -0.134 0.688 -0.731 0.972 RESID 120 (V): 2.054 -0.292 0.145 1.716 -0.056 0.378 RESID 121 (C): -2.304 -0.228 0.680 -0.008 -0.573 0.455 RESID 122 (L): 0.664 -0.239 -0.479 0.876 0.480 0.747 RESID 123 (L): -1.651 -0.154 0.307 -0.318 1.033 0.820 RESID 124 (G): -0.836 ----- -2.096 -0.253 ----- 0.109 RESID 125 (T): -3.539 -0.151 -0.195 0.254 -0.555 0.315 RESID 126 (V): -2.025 -0.195 -0.392 -0.082 -0.217 0.185 RESID 127 (G): -2.694 ----- -1.839 0.159 ----- -0.255 RESID 128 (L): -3.178 -0.044 -0.551 -0.498 0.396 -0.277 RESID 129 (F): -3.746 0.132 -0.152 -3.238 -0.350 0.200 RESID 130 (L): -0.792 -0.392 ----- 1.693 ----- 0.265 RESID 131 (P): ----- -0.424 ----- 2.415 ----- ----- RESID 132 (P): ----- -0.173 0.019 1.815 -0.937 ----- RESID 133 (W): -2.652 0.312 0.242 -2.371 0.734 -1.089 RESID 134 (L): -0.414 -0.025 -2.309 1.132 0.531 -0.837 RESID 135 (A): -2.182 0.135 -1.084 -1.698 0.832 -0.370 RESID 136 (G): 0.397 ----- -1.374 0.703 ----- -0.192 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 121 Average Difference: 0.768 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 130 Average Difference: 0.084 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 120 Average Difference: 0.232 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 129 Average Difference: -0.490 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 0.726 ppm Count: 110 Average Difference: -0.080 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 121 Average Difference: -0.189 +/- 0.468 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 120.258 -0.631 RESID 5 (E): HA 4.208 4.208 4.405 -0.197 RESID 5 (E): C 176.581 176.581 175.103 1.478 RESID 5 (E): CA 57.045 57.045 56.315 0.730 RESID 5 (E): CB 30.038 30.038 29.926 0.112 RESID 5 (E): H 8.003 8.003 8.326 -0.323 RESID 6 (L): N 121.267 121.267 122.166 -0.899 RESID 6 (L): HA 4.425 4.425 4.705 -0.280 RESID 6 (L): CA 55.635 55.635 53.678 1.957 RESID 6 (L): CB 41.296 41.296 41.457 -0.161 RESID 6 (L): H 8.104 8.104 7.898 0.206 RESID 7 (P): HA 4.399 4.399 4.582 -0.183 RESID 7 (P): C 178.408 178.408 177.972 0.436 RESID 7 (P): CA 64.712 64.712 62.071 2.641 RESID 7 (P): CB 31.917 31.917 32.797 -0.881 RESID 8 (L): N 121.835 121.835 120.975 0.860 RESID 8 (L): HA 4.089 4.089 4.109 -0.020 RESID 8 (L): C 177.902 177.902 178.330 -0.428 RESID 8 (L): CA 58.105 58.105 57.616 0.489 RESID 8 (L): CB 41.607 41.607 41.162 0.445 RESID 8 (L): H 8.162 8.162 8.558 -0.396 RESID 9 (F): N 118.342 118.342 119.036 -0.694 RESID 9 (F): HA 4.189 4.189 4.154 0.035 RESID 9 (F): C 177.596 177.596 177.084 0.512 RESID 9 (F): CA 61.114 61.114 61.176 -0.062 RESID 9 (F): CB 38.727 38.727 38.222 0.505 RESID 9 (F): H 8.318 8.318 8.209 0.109 RESID 10 (Y): N 117.584 117.584 118.762 -1.178 RESID 10 (Y): HA 4.154 4.154 3.802 0.352 RESID 10 (Y): C 177.630 177.630 177.061 0.569 RESID 10 (Y): CA 61.036 61.036 60.009 1.027 RESID 10 (Y): CB 38.660 38.660 37.984 0.676 RESID 10 (Y): H 8.105 8.105 8.339 -0.234 RESID 11 (T): N 115.563 115.563 116.341 -0.778 RESID 11 (T): HA 3.871 3.871 3.853 0.018 RESID 11 (T): C 175.955 175.955 176.494 -0.539 RESID 11 (T): CA 67.290 67.290 66.690 0.600 RESID 11 (T): CB 68.201 68.201 68.452 -0.251 RESID 11 (T): H 7.915 7.915 7.667 0.248 RESID 12 (I): N 119.727 119.727 120.123 -0.396 RESID 12 (I): HA 3.699 3.699 3.846 -0.147 RESID 12 (I): C 175.773 175.773 177.240 -1.467 RESID 12 (I): CA 64.699 64.699 62.948 1.751 RESID 12 (I): CB 38.096 38.096 36.639 1.458 RESID 12 (I): H 8.186 8.186 7.844 0.342 RESID 13 (N): N 114.190 114.190 118.527 -4.337 RESID 13 (N): HA 4.422 4.422 4.497 -0.075 RESID 13 (N): C 174.786 174.786 176.622 -1.836 RESID 13 (N): CA 55.555 55.555 55.513 0.042 RESID 13 (N): CB 39.358 39.358 38.880 0.478 RESID 13 (N): H 7.601 7.601 7.306 0.295 RESID 14 (L): N 115.031 115.031 118.874 -3.843 RESID 14 (L): HA 4.196 4.196 3.978 0.218 RESID 14 (L): C 177.540 177.540 178.064 -0.524 RESID 14 (L): CA 56.407 56.407 56.178 0.229 RESID 14 (L): CB 41.842 41.842 42.124 -0.282 RESID 14 (L): H 7.390 7.390 7.260 0.130 RESID 15 (I): N 118.223 118.223 120.420 -2.197 RESID 15 (I): HA 3.613 3.613 3.652 -0.039 RESID 15 (I): CA 65.720 65.720 62.631 3.089 RESID 15 (I): CB 37.612 37.612 38.208 -0.596 RESID 15 (I): H 8.123 8.123 7.287 0.836 RESID 17 (P): HA 4.069 4.069 4.262 -0.193 RESID 17 (P): C 177.721 177.721 178.590 -0.869 RESID 17 (P): CA 66.761 66.761 65.557 1.204 RESID 17 (P): CB 30.742 30.742 30.708 0.034 RESID 18 (C): N 113.538 113.538 116.843 -3.305 RESID 18 (C): HA 4.008 4.008 4.041 -0.033 RESID 18 (C): C 177.683 177.683 177.446 0.237 RESID 18 (C): CA 64.500 64.500 63.771 0.729 RESID 18 (C): CB 26.873 26.873 27.303 -0.430 RESID 18 (C): H 7.410 7.410 7.381 0.029 RESID 19 (L): N 122.545 122.545 119.873 2.672 RESID 19 (L): HA 3.999 3.999 4.141 -0.142 RESID 19 (L): C 178.608 178.608 178.677 -0.069 RESID 19 (L): CA 58.421 58.421 57.350 1.071 RESID 19 (L): CB 41.844 41.844 41.520 0.324 RESID 19 (L): H 8.635 8.635 7.446 1.189 RESID 20 (L): N 119.404 119.404 120.260 -0.856 RESID 20 (L): HA 4.006 4.006 3.923 0.083 RESID 20 (L): C 178.540 178.540 179.453 -0.913 RESID 20 (L): CA 58.799 58.799 58.546 0.253 RESID 20 (L): CB 41.999 41.999 41.878 0.121 RESID 20 (L): H 8.392 8.392 7.505 0.887 RESID 21 (I): N 117.335 117.335 114.010 3.325 RESID 21 (I): HA 3.651 3.651 3.917 -0.266 RESID 21 (I): C 177.249 177.249 177.474 -0.225 RESID 21 (I): CA 65.261 65.261 64.548 0.713 RESID 21 (I): CB 37.960 37.960 37.465 0.495 RESID 21 (I): H 8.403 8.403 8.417 -0.014 RESID 22 (S): N 116.385 116.385 119.198 -2.813 RESID 22 (S): HA 4.056 4.056 4.295 -0.239 RESID 22 (S): C 176.813 176.813 176.711 0.102 RESID 22 (S): CA 63.866 63.866 61.773 2.093 RESID 22 (S): CB 62.898 62.898 63.265 -0.367 RESID 22 (S): H 8.271 8.271 7.645 0.626 RESID 23 (C): N 119.001 119.001 120.753 -1.752 RESID 23 (C): HA 3.990 3.990 4.212 -0.222 RESID 23 (C): C 177.594 177.594 177.117 0.477 RESID 23 (C): CA 64.429 64.429 63.373 1.056 RESID 23 (C): CB 26.940 26.940 26.610 0.330 RESID 23 (C): H 8.161 8.161 8.787 -0.626 RESID 24 (L): N 117.814 117.814 121.882 -4.068 RESID 24 (L): HA 3.977 3.977 3.918 0.059 RESID 24 (L): C 177.944 177.944 178.648 -0.704 RESID 24 (L): CA 58.287 58.287 58.821 -0.534 RESID 24 (L): CB 41.903 41.903 41.708 0.195 RESID 24 (L): H 8.106 8.106 7.719 0.387 RESID 25 (T): N 115.670 115.670 114.889 0.781 RESID 25 (T): HA 3.687 3.687 3.992 -0.305 RESID 25 (T): C 175.845 175.845 177.206 -1.361 RESID 25 (T): CA 68.306 68.306 66.897 1.409 RESID 25 (T): H 7.924 7.924 7.539 0.385 RESID 26 (V): N 118.809 118.809 121.675 -2.866 RESID 26 (V): HA 3.515 3.515 3.661 -0.146 RESID 26 (V): C 177.530 177.530 178.246 -0.716 RESID 26 (V): CA 67.281 67.281 65.730 1.551 RESID 26 (V): CB 31.724 31.724 31.249 0.475 RESID 26 (V): H 7.764 7.764 7.423 0.341 RESID 27 (L): N 117.958 117.958 121.602 -3.644 RESID 27 (L): HA 4.036 4.036 4.139 -0.103 RESID 27 (L): C 178.163 178.163 178.993 -0.830 RESID 27 (L): CA 58.509 58.509 58.097 0.412 RESID 27 (L): CB 41.919 41.919 40.655 1.264 RESID 27 (L): H 7.912 7.912 8.031 -0.119 RESID 28 (V): N 114.472 114.472 118.983 -4.511 RESID 28 (V): HA 3.535 3.535 3.602 -0.067 RESID 28 (V): C 176.871 176.871 178.310 -1.439 RESID 28 (V): CA 65.977 65.977 66.707 -0.730 RESID 28 (V): CB 31.934 31.934 31.422 0.511 RESID 28 (V): H 7.892 7.892 7.610 0.282 RESID 29 (F): N 115.206 115.206 116.635 -1.429 RESID 29 (F): HA 4.203 4.203 4.136 0.067 RESID 29 (F): C 176.614 176.614 177.185 -0.571 RESID 29 (F): CA 60.964 60.964 61.544 -0.580 RESID 29 (F): CB 39.752 39.752 38.935 0.817 RESID 29 (F): H 7.748 7.748 7.757 -0.009 RESID 30 (Y): N 115.975 115.975 119.982 -4.007 RESID 30 (Y): HA 4.322 4.322 4.393 -0.071 RESID 30 (Y): C 175.553 175.553 175.750 -0.197 RESID 30 (Y): CA 59.598 59.598 60.086 -0.488 RESID 30 (Y): CB 39.763 39.763 39.982 -0.219 RESID 30 (Y): H 7.985 7.985 7.584 0.401 RESID 31 (L): N 120.780 120.780 120.606 0.174 RESID 31 (L): HA 4.427 4.427 4.710 -0.283 RESID 31 (L): CA 54.665 54.665 51.532 3.133 RESID 31 (L): CB 42.388 42.388 43.701 -1.313 RESID 31 (L): H 7.643 7.643 8.238 -0.595 RESID 34 (E): C 176.271 176.271 175.973 0.298 RESID 34 (E): CA 57.590 57.590 55.796 1.794 RESID 35 (C): N 116.430 116.430 119.867 -3.437 RESID 35 (C): HA 4.367 4.367 4.618 -0.251 RESID 35 (C): C 175.198 175.198 176.605 -1.407 RESID 35 (C): CA 60.293 60.293 59.105 1.188 RESID 35 (C): CB 28.130 28.130 29.065 -0.935 RESID 35 (C): H 7.970 7.970 8.508 -0.538 RESID 36 (G): N 108.315 108.315 110.323 -2.008 RESID 36 (G): C 174.610 174.610 175.798 -1.188 RESID 36 (G): CA 46.004 46.004 46.479 -0.475 RESID 36 (G): H 8.120 8.120 8.379 -0.259 RESID 37 (E): N 121.347 121.347 121.332 0.015 RESID 37 (E): HA 4.047 4.047 3.985 0.062 RESID 37 (E): C 177.338 177.338 178.989 -1.651 RESID 37 (E): CA 58.507 58.507 59.024 -0.517 RESID 37 (E): CB 29.570 29.570 29.298 0.272 RESID 37 (E): H 8.423 8.423 8.674 -0.251 RESID 38 (K): N 123.788 123.788 119.307 4.481 RESID 38 (K): HA 4.196 4.196 3.960 0.236 RESID 38 (K): C 177.976 177.976 179.012 -1.036 RESID 38 (K): CA 58.273 58.273 58.893 -0.620 RESID 38 (K): CB 31.649 31.649 31.760 -0.111 RESID 38 (K): H 8.211 8.211 7.714 0.497 RESID 39 (I): N 115.675 115.675 118.867 -3.192 RESID 39 (I): HA 3.608 3.608 3.756 -0.148 RESID 39 (I): C 177.204 177.204 177.947 -0.743 RESID 39 (I): CA 65.501 65.501 64.805 0.696 RESID 39 (I): H 7.933 7.933 7.605 0.328 RESID 40 (T): N 117.411 117.411 115.733 1.678 RESID 40 (T): HA 3.844 3.844 3.913 -0.069 RESID 40 (T): C 175.983 175.983 176.355 -0.372 RESID 40 (T): CA 67.360 67.360 66.392 0.968 RESID 40 (T): H 8.362 8.362 7.537 0.825 RESID 41 (L): N 123.059 123.059 122.820 0.239 RESID 41 (L): HA 4.016 4.016 4.120 -0.104 RESID 41 (L): C 178.914 178.914 177.816 1.098 RESID 41 (L): CA 58.366 58.366 58.102 0.264 RESID 41 (L): CB 42.050 42.050 41.900 0.150 RESID 41 (L): H 8.282 8.282 7.587 0.695 RESID 42 (C): N 118.762 118.762 117.983 0.779 RESID 42 (C): HA 3.936 3.936 4.059 -0.123 RESID 42 (C): C 176.607 176.607 177.166 -0.559 RESID 42 (C): CA 64.317 64.317 63.581 0.736 RESID 42 (C): CB 26.919 26.919 27.321 -0.402 RESID 42 (C): H 8.195 8.195 7.633 0.562 RESID 43 (I): N 117.589 117.589 120.554 -2.965 RESID 43 (I): HA 3.607 3.607 3.686 -0.079 RESID 43 (I): C 177.323 177.323 177.845 -0.522 RESID 43 (I): CA 65.249 65.249 65.219 0.030 RESID 43 (I): CB 38.038 38.038 37.868 0.170 RESID 43 (I): H 8.428 8.428 7.518 0.910 RESID 44 (S): N 115.950 115.950 116.479 -0.529 RESID 44 (S): HA 4.012 4.012 4.207 -0.195 RESID 44 (S): C 176.965 176.965 176.879 0.086 RESID 44 (S): CA 63.575 63.575 62.078 1.497 RESID 44 (S): H 7.984 7.984 7.725 0.259 RESID 45 (V): N 123.544 123.544 121.162 2.382 RESID 45 (V): HA 3.548 3.548 3.786 -0.238 RESID 45 (V): C 177.139 177.139 178.440 -1.301 RESID 45 (V): CA 67.233 67.233 66.614 0.619 RESID 45 (V): CB 31.642 31.642 31.313 0.329 RESID 45 (V): H 8.280 8.280 8.539 -0.259 RESID 46 (L): N 119.883 119.883 119.755 0.128 RESID 46 (L): HA 3.943 3.943 4.231 -0.288 RESID 46 (L): C 180.125 180.125 178.374 1.751 RESID 46 (L): CA 58.600 58.600 57.266 1.334 RESID 46 (L): CB 42.012 42.012 41.648 0.364 RESID 46 (L): H 8.117 8.117 7.618 0.499 RESID 47 (L): N 120.193 120.193 120.111 0.082 RESID 47 (L): HA 4.004 4.004 3.832 0.172 RESID 47 (L): C 178.370 178.370 178.607 -0.237 RESID 47 (L): CA 58.426 58.426 58.810 -0.384 RESID 47 (L): CB 42.055 42.055 41.660 0.396 RESID 47 (L): H 8.933 8.933 7.524 1.409 RESID 48 (S): N 115.861 115.861 114.460 1.401 RESID 48 (S): HA 4.013 4.013 4.116 -0.103 RESID 48 (S): C 175.642 175.642 176.849 -1.207 RESID 48 (S): CA 63.571 63.571 61.536 2.035 RESID 48 (S): CB 62.879 62.879 63.119 -0.240 RESID 48 (S): H 7.996 7.996 7.652 0.344 RESID 49 (L): N 120.673 120.673 124.133 -3.460 RESID 49 (L): HA 4.035 4.035 4.217 -0.182 RESID 49 (L): C 178.229 178.229 178.438 -0.209 RESID 49 (L): CA 58.283 58.283 58.370 -0.087 RESID 49 (L): CB 41.946 41.946 41.822 0.124 RESID 49 (L): H 8.352 8.352 7.589 0.763 RESID 50 (T): N 115.582 115.582 115.081 0.501 RESID 50 (T): HA 3.672 3.672 4.051 -0.379 RESID 50 (T): C 175.877 175.877 177.062 -1.185 RESID 50 (T): CA 68.628 68.628 66.628 2.000 RESID 50 (T): H 7.937 7.937 8.506 -0.569 RESID 51 (V): N 119.774 119.774 122.284 -2.510 RESID 51 (V): HA 3.498 3.498 3.829 -0.331 RESID 51 (V): C 177.162 177.162 177.182 -0.020 RESID 51 (V): CA 67.585 67.585 66.461 1.124 RESID 51 (V): CB 31.521 31.521 31.726 -0.205 RESID 51 (V): H 8.115 8.115 7.610 0.505 RESID 52 (F): N 118.808 118.808 121.076 -2.268 RESID 52 (F): HA 4.122 4.122 4.324 -0.202 RESID 52 (F): C 176.697 176.697 176.789 -0.092 RESID 52 (F): CA 61.771 61.771 60.489 1.282 RESID 52 (F): CB 39.262 39.262 39.340 -0.078 RESID 52 (F): H 8.256 8.256 8.447 -0.191 RESID 53 (L): N 117.267 117.267 121.025 -3.758 RESID 53 (L): HA 3.893 3.893 3.498 0.395 RESID 53 (L): C 179.319 179.319 178.012 1.307 RESID 53 (L): CA 57.985 57.985 57.819 0.166 RESID 53 (L): CB 41.827 41.827 41.358 0.469 RESID 53 (L): H 8.443 8.443 8.047 0.396 RESID 54 (L): N 119.762 119.762 118.991 0.771 RESID 54 (L): HA 4.054 4.054 4.023 0.031 RESID 54 (L): C 178.827 178.827 178.930 -0.103 RESID 54 (L): CA 58.105 58.105 57.861 0.244 RESID 54 (L): CB 41.947 41.947 41.823 0.124 RESID 54 (L): H 8.205 8.205 7.379 0.826 RESID 55 (L): N 118.585 118.585 118.228 0.357 RESID 55 (L): HA 4.077 4.077 4.250 -0.173 RESID 55 (L): C 178.909 178.909 178.668 0.241 RESID 55 (L): CA 58.108 58.108 57.769 0.339 RESID 55 (L): CB 41.979 41.979 42.018 -0.039 RESID 55 (L): H 8.179 8.179 7.542 0.637 RESID 56 (I): N 116.079 116.079 115.740 0.339 RESID 56 (I): HA 3.729 3.729 4.062 -0.333 RESID 56 (I): C 176.988 176.988 177.563 -0.575 RESID 56 (I): CA 64.257 64.257 62.489 1.769 RESID 56 (I): CB 37.417 37.417 36.725 0.692 RESID 56 (I): H 8.040 8.040 7.356 0.684 RESID 57 (T): N 110.105 110.105 111.360 -1.255 RESID 57 (T): HA 4.015 4.015 4.197 -0.182 RESID 57 (T): C 175.435 175.435 175.778 -0.343 RESID 57 (T): CA 65.067 65.067 65.039 0.028 RESID 57 (T): CB 69.179 69.179 69.199 -0.020 RESID 57 (T): H 7.655 7.655 7.739 -0.084 RESID 58 (E): N 117.313 117.313 121.200 -3.887 RESID 58 (E): HA 4.333 4.333 4.264 0.069 RESID 58 (E): C 176.940 176.940 178.178 -1.238 RESID 58 (E): CA 57.068 57.068 57.683 -0.615 RESID 58 (E): CB 29.396 29.396 29.699 -0.303 RESID 58 (E): H 7.521 7.521 8.273 -0.752 RESID 59 (I): N 114.870 114.870 114.323 0.547 RESID 59 (I): HA 4.089 4.089 4.107 -0.018 RESID 59 (I): C 175.456 175.456 176.078 -0.622 RESID 59 (I): CA 62.434 62.434 62.073 0.361 RESID 59 (I): CB 38.657 38.657 39.093 -0.436 RESID 59 (I): H 7.579 7.579 7.377 0.202 RESID 60 (I): N 119.354 119.354 118.348 1.006 RESID 60 (I): HA 4.304 4.304 3.872 0.432 RESID 60 (I): CA 59.617 59.617 61.502 -1.885 RESID 60 (I): CB 38.862 38.862 36.643 2.219 RESID 60 (I): H 7.629 7.629 7.570 0.059 RESID 61 (P): HA 4.400 4.400 4.400 -0.000 RESID 61 (P): C 177.144 177.144 177.125 0.019 RESID 61 (P): CA 63.808 63.808 63.263 0.545 RESID 61 (P): CB 31.882 31.882 32.323 -0.441 RESID 62 (S): N 114.474 114.474 113.534 0.940 RESID 62 (S): HA 4.434 4.434 4.245 0.189 RESID 62 (S): C 175.161 175.161 173.588 1.573 RESID 62 (S): CA 59.047 59.047 58.522 0.525 RESID 62 (S): CB 63.704 63.704 63.398 0.306 RESID 62 (S): H 8.186 8.186 8.039 0.147 RESID 63 (T): N 113.573 113.573 118.513 -4.940 RESID 63 (T): HA 4.319 4.319 4.307 0.012 RESID 63 (T): C 174.834 174.834 173.576 1.258 RESID 63 (T): CA 62.377 62.377 61.861 0.516 RESID 63 (T): CB 69.422 69.422 69.273 0.149 RESID 63 (T): H 7.963 7.963 8.329 -0.366 RESID 64 (S): N 116.598 116.598 121.916 -5.318 RESID 64 (S): HA 4.428 4.428 4.739 -0.311 RESID 64 (S): C 174.618 174.618 172.966 1.652 RESID 64 (S): CA 59.045 59.045 57.248 1.797 RESID 64 (S): CB 63.700 63.700 66.159 -2.458 RESID 64 (S): H 8.052 8.052 8.660 -0.608 RESID 65 (S): N 116.673 116.673 117.642 -0.969 RESID 65 (S): HA 4.432 4.432 4.732 -0.300 RESID 65 (S): C 174.335 174.335 176.076 -1.741 RESID 65 (S): CA 58.927 58.927 59.989 -1.062 RESID 65 (S): CB 63.621 63.621 63.588 0.033 RESID 65 (S): H 8.114 8.114 8.589 -0.475 RESID 66 (V): N 119.054 119.054 116.055 2.999 RESID 66 (V): HA 4.170 4.170 4.050 0.120 RESID 66 (V): C 175.278 175.278 176.019 -0.741 RESID 66 (V): CA 62.062 62.062 63.475 -1.413 RESID 66 (V): CB 32.629 32.629 32.130 0.499 RESID 66 (V): H 7.740 7.740 7.711 0.029 RESID 67 (S): N 118.882 118.882 114.673 4.209 RESID 67 (S): HA 4.704 4.704 4.862 -0.158 RESID 67 (S): CA 56.715 56.715 55.460 1.255 RESID 67 (S): CB 63.624 63.624 64.990 -1.366 RESID 67 (S): H 8.060 8.060 7.598 0.462 RESID 68 (P): HA 4.400 4.400 4.518 -0.118 RESID 68 (P): C 176.925 176.925 175.589 1.336 RESID 68 (P): CA 63.748 63.748 63.174 0.574 RESID 68 (P): CB 32.005 32.005 31.850 0.155 RESID 69 (S): N 114.930 114.930 117.780 -2.850 RESID 69 (S): HA 4.422 4.422 4.694 -0.272 RESID 69 (S): C 175.617 175.617 175.173 0.444 RESID 69 (S): CA 58.697 58.697 57.004 1.693 RESID 69 (S): CB 63.804 63.804 66.546 -2.742 RESID 69 (S): H 8.205 8.205 7.932 0.273 RESID 70 (I): N 120.840 120.840 124.018 -3.178 RESID 70 (I): HA 3.992 3.992 4.131 -0.139 RESID 70 (I): C 177.524 177.524 177.071 0.453 RESID 70 (I): CA 64.335 64.335 61.811 2.524 RESID 70 (I): CB 37.460 37.460 38.207 -0.747 RESID 70 (I): H 8.283 8.283 8.762 -0.479 RESID 71 (G): N 107.823 107.823 107.749 0.074 RESID 71 (G): C 175.296 175.296 175.981 -0.685 RESID 71 (G): CA 47.455 47.455 47.111 0.344 RESID 71 (G): H 8.557 8.557 8.688 -0.131 RESID 72 (E): N 120.835 120.835 120.629 0.206 RESID 72 (E): HA 3.847 3.847 4.199 -0.351 RESID 72 (E): C 178.198 178.198 178.212 -0.014 RESID 72 (E): CA 60.117 60.117 57.908 2.209 RESID 72 (E): CB 29.393 29.393 29.618 -0.225 RESID 72 (E): H 7.922 7.922 7.771 0.151 RESID 73 (Y): N 117.375 117.375 122.265 -4.890 RESID 73 (Y): HA 4.162 4.162 4.286 -0.124 RESID 73 (Y): C 179.912 179.912 176.991 2.921 RESID 73 (Y): CA 62.155 62.155 61.047 1.108 RESID 73 (Y): CB 38.766 38.766 38.900 -0.134 RESID 73 (Y): H 8.062 8.062 7.814 0.248 RESID 74 (L): N 121.493 121.493 120.370 1.123 RESID 74 (L): HA 4.049 4.049 4.026 0.023 RESID 74 (L): C 178.063 178.063 178.973 -0.910 RESID 74 (L): CA 58.495 58.495 57.262 1.233 RESID 74 (L): CB 41.847 41.847 42.136 -0.289 RESID 74 (L): H 8.552 8.552 8.879 -0.327 RESID 75 (L): N 120.375 120.375 119.591 0.784 RESID 75 (L): HA 4.040 4.040 4.041 -0.001 RESID 75 (L): C 178.515 178.515 178.932 -0.417 RESID 75 (L): CA 58.638 58.638 57.634 1.004 RESID 75 (L): CB 42.039 42.039 42.048 -0.009 RESID 75 (L): H 8.276 8.276 7.501 0.775 RESID 76 (F): N 116.626 116.626 119.210 -2.584 RESID 76 (F): HA 4.079 4.079 4.209 -0.130 RESID 76 (F): C 177.399 177.399 177.796 -0.397 RESID 76 (F): CA 61.734 61.734 61.705 0.029 RESID 76 (F): CB 38.741 38.741 38.523 0.218 RESID 76 (F): H 8.454 8.454 8.160 0.294 RESID 77 (T): N 116.080 116.080 113.438 2.642 RESID 77 (T): HA 3.687 3.687 3.871 -0.184 RESID 77 (T): C 176.018 176.018 177.012 -0.994 RESID 77 (T): CA 68.640 68.640 65.959 2.681 RESID 77 (T): H 8.224 8.224 8.341 -0.117 RESID 78 (M): N 119.394 119.394 120.913 -1.519 RESID 78 (M): HA 4.129 4.129 4.136 -0.007 RESID 78 (M): C 179.608 179.608 178.552 1.056 RESID 78 (M): CA 58.831 58.831 59.595 -0.764 RESID 78 (M): CB 31.590 31.590 32.365 -0.775 RESID 78 (M): H 8.372 8.372 7.444 0.928 RESID 79 (I): N 121.819 121.819 118.604 3.215 RESID 79 (I): HA 3.550 3.550 3.720 -0.170 RESID 79 (I): C 176.426 176.426 177.812 -1.386 RESID 79 (I): CA 65.876 65.876 64.518 1.358 RESID 79 (I): CB 37.673 37.673 37.667 0.006 RESID 79 (I): H 8.391 8.391 7.604 0.787 RESID 80 (F): N 119.916 119.916 121.567 -1.651 RESID 80 (F): HA 4.053 4.053 4.122 -0.069 RESID 80 (F): C 178.568 178.568 177.164 1.404 RESID 80 (F): CA 62.307 62.307 62.529 -0.222 RESID 80 (F): CB 38.774 38.774 39.534 -0.760 RESID 80 (F): H 8.479 8.479 8.212 0.267 RESID 81 (V): N 120.191 120.191 116.225 3.966 RESID 81 (V): HA 3.453 3.453 3.681 -0.228 RESID 81 (V): C 178.225 178.225 177.591 0.634 RESID 81 (V): CA 67.408 67.408 65.569 1.839 RESID 81 (V): CB 31.556 31.556 30.539 1.017 RESID 81 (V): H 8.928 8.928 8.585 0.343 RESID 82 (T): N 115.930 115.930 117.485 -1.555 RESID 82 (T): HA 3.636 3.636 3.937 -0.301 RESID 82 (T): C 176.420 176.420 176.627 -0.207 RESID 82 (T): CA 68.570 68.570 66.903 1.667 RESID 82 (T): CB 68.202 68.202 68.631 -0.429 RESID 82 (T): H 7.969 7.969 7.397 0.572 RESID 83 (L): N 119.780 119.780 120.661 -0.881 RESID 83 (L): HA 3.847 3.847 3.810 0.037 RESID 83 (L): C 178.214 178.214 178.582 -0.368 RESID 83 (L): CA 58.237 58.237 57.613 0.624 RESID 83 (L): CB 41.791 41.791 41.178 0.613 RESID 83 (L): H 8.483 8.483 7.423 1.060 RESID 84 (S): N 114.559 114.559 115.923 -1.364 RESID 84 (S): HA 4.099 4.099 4.072 0.027 RESID 84 (S): C 176.799 176.799 176.617 0.182 RESID 84 (S): CA 63.609 63.609 62.076 1.533 RESID 84 (S): CB 63.110 63.110 63.053 0.056 RESID 84 (S): H 8.023 8.023 7.441 0.582 RESID 85 (I): N 123.962 123.962 120.799 3.163 RESID 85 (I): HA 3.604 3.604 3.979 -0.375 RESID 85 (I): C 177.487 177.487 178.464 -0.977 RESID 85 (I): CA 65.759 65.759 63.143 2.616 RESID 85 (I): CB 37.887 37.887 36.593 1.294 RESID 85 (I): H 8.054 8.054 7.871 0.183 RESID 86 (V): N 118.744 118.744 121.282 -2.538 RESID 86 (V): HA 3.519 3.519 3.818 -0.299 RESID 86 (V): C 177.557 177.557 178.235 -0.678 RESID 86 (V): CA 67.535 67.535 66.445 1.090 RESID 86 (V): CB 31.466 31.466 31.630 -0.164 RESID 86 (V): H 8.158 8.158 7.451 0.707 RESID 87 (I): N 117.206 117.206 119.749 -2.543 RESID 87 (I): HA 3.604 3.604 3.749 -0.145 RESID 87 (I): C 177.283 177.283 178.558 -1.275 RESID 87 (I): CA 65.676 65.676 63.759 1.917 RESID 87 (I): CB 37.589 37.589 36.340 1.249 RESID 87 (I): H 8.459 8.459 8.544 -0.085 RESID 88 (T): N 116.158 116.158 117.269 -1.111 RESID 88 (T): HA 3.672 3.672 4.214 -0.542 RESID 88 (T): C 175.485 175.485 176.661 -1.176 RESID 88 (T): CA 68.549 68.549 66.927 1.622 RESID 88 (T): CB 68.127 68.127 68.498 -0.371 RESID 88 (T): H 7.776 7.776 8.474 -0.698 RESID 89 (V): N 117.985 117.985 121.433 -3.448 RESID 89 (V): HA 3.543 3.543 3.887 -0.344 RESID 89 (V): C 177.393 177.393 177.416 -0.023 RESID 89 (V): CA 66.590 66.590 65.648 0.942 RESID 89 (V): CB 31.778 31.778 31.977 -0.199 RESID 89 (V): H 8.206 8.206 7.610 0.596 RESID 90 (F): N 116.709 116.709 119.680 -2.971 RESID 90 (F): HA 4.378 4.378 4.247 0.131 RESID 90 (F): C 177.305 177.305 177.542 -0.237 RESID 90 (F): CA 61.119 61.119 61.772 -0.653 RESID 90 (F): CB 39.385 39.385 38.305 1.080 RESID 90 (F): H 7.956 7.956 7.967 -0.011 RESID 91 (V): N 116.565 116.565 119.414 -2.849 RESID 91 (V): HA 3.835 3.835 3.735 0.100 RESID 91 (V): C 176.927 176.927 176.909 0.018 RESID 91 (V): CA 65.347 65.347 66.186 -0.839 RESID 91 (V): CB 31.867 31.867 31.987 -0.120 RESID 91 (V): H 8.239 8.239 7.646 0.593 RESID 92 (L): N 117.443 117.443 116.374 1.069 RESID 92 (L): HA 4.194 4.194 4.215 -0.021 RESID 92 (L): C 177.180 177.180 177.793 -0.613 RESID 92 (L): CA 56.184 56.184 56.506 -0.322 RESID 92 (L): CB 41.944 41.944 42.187 -0.243 RESID 92 (L): H 7.967 7.967 7.600 0.367 RESID 93 (N): N 116.705 116.705 117.329 -0.624 RESID 93 (N): HA 4.647 4.647 4.525 0.122 RESID 93 (N): C 175.129 175.129 176.269 -1.140 RESID 93 (N): CA 53.854 53.854 55.389 -1.534 RESID 93 (N): CB 39.395 39.395 39.131 0.264 RESID 93 (N): H 7.683 7.683 7.650 0.033 RESID 94 (V): N 118.224 118.224 119.935 -1.711 RESID 94 (V): HA 3.961 3.961 3.781 0.180 RESID 94 (V): C 175.600 175.600 173.811 1.789 RESID 94 (V): CA 62.825 62.825 63.658 -0.833 RESID 94 (V): CB 32.214 32.214 32.583 -0.369 RESID 94 (V): H 7.627 7.627 7.632 -0.005 RESID 95 (H): N 120.999 120.999 122.402 -1.403 RESID 95 (H): HA 4.593 4.593 4.717 -0.124 RESID 95 (H): C 174.146 174.146 173.314 0.832 RESID 95 (H): CA 55.666 55.666 54.139 1.527 RESID 95 (H): CB 29.736 29.736 31.913 -2.177 RESID 95 (H): H 8.263 8.263 7.464 0.799 RESID 96 (H): N 122.740 122.740 119.545 3.195 RESID 96 (H): HA 4.633 4.633 4.912 -0.279 RESID 96 (H): CA 55.895 55.895 56.014 -0.119 RESID 96 (H): CB 29.750 29.750 32.066 -2.316 RESID 96 (H): H 8.298 8.298 8.679 -0.381 RESID 97 (R): N 118.503 118.503 122.949 -4.446 RESID 97 (R): HA 4.312 4.312 4.684 -0.372 RESID 97 (R): C 175.776 175.776 175.642 0.134 RESID 97 (R): CA 56.225 56.225 56.137 0.088 RESID 97 (R): CB 30.912 30.912 31.379 -0.467 RESID 97 (R): H 8.250 8.250 8.737 -0.487 RESID 98 (S): N 118.482 118.482 116.556 1.926 RESID 98 (S): HA 4.722 4.722 4.888 -0.166 RESID 98 (S): CA 56.547 56.547 56.040 0.507 RESID 98 (S): CB 63.624 63.624 64.915 -1.291 RESID 98 (S): H 8.254 8.254 8.156 0.098 RESID 99 (P): HA 4.403 4.403 4.391 0.012 RESID 99 (P): C 176.899 176.899 176.907 -0.008 RESID 99 (P): CA 63.701 63.701 64.963 -1.262 RESID 99 (P): CB 31.949 31.949 32.207 -0.258 RESID 100 (E): N 120.187 120.187 113.783 6.404 RESID 100 (E): HA 4.288 4.288 4.231 0.057 RESID 100 (E): C 176.593 176.593 174.500 2.093 RESID 100 (E): CA 56.722 56.722 56.658 0.064 RESID 100 (E): CB 29.999 29.999 30.316 -0.317 RESID 100 (E): H 8.401 8.401 8.062 0.339 RESID 101 (T): N 113.968 113.968 115.300 -1.332 RESID 101 (T): HA 4.286 4.286 4.205 0.081 RESID 101 (T): C 174.525 174.525 175.093 -0.568 RESID 101 (T): CA 61.956 61.956 62.468 -0.512 RESID 101 (T): CB 69.697 69.697 68.534 1.163 RESID 101 (T): H 7.945 7.945 7.861 0.084 RESID 102 (H): N 120.322 120.322 127.716 -7.394 RESID 102 (H): HA 4.741 4.741 4.685 0.056 RESID 102 (H): C 174.783 174.783 174.981 -0.198 RESID 102 (H): CA 55.701 55.701 55.449 0.252 RESID 102 (H): CB 29.093 29.093 27.983 1.110 RESID 102 (H): H 8.455 8.455 8.847 -0.392 RESID 103 (T): N 114.282 114.282 113.586 0.696 RESID 103 (T): HA 4.352 4.352 4.582 -0.230 RESID 103 (T): C 175.104 175.104 174.633 0.471 RESID 103 (T): CA 62.057 62.057 61.286 0.771 RESID 103 (T): CB 69.966 69.966 68.787 1.179 RESID 103 (T): H 8.069 8.069 7.736 0.333 RESID 104 (G): N 111.159 111.159 112.961 -1.802 RESID 104 (G): C 174.776 174.776 174.448 0.328 RESID 104 (G): CA 45.588 45.588 45.343 0.245 RESID 104 (G): H 8.393 8.393 8.298 0.095 RESID 105 (G): N 108.657 108.657 110.333 -1.676 RESID 105 (G): C 174.957 174.957 174.457 0.500 RESID 105 (G): CA 45.612 45.612 45.414 0.198 RESID 105 (G): H 8.275 8.275 8.351 -0.076 RESID 106 (G): N 108.870 108.870 110.693 -1.823 RESID 106 (G): C 174.877 174.877 172.997 1.880 RESID 106 (G): CA 45.665 45.665 45.334 0.331 RESID 106 (G): H 8.357 8.357 8.492 -0.135 RESID 107 (G): N 108.476 108.476 107.828 0.648 RESID 107 (G): C 174.877 174.877 174.435 0.442 RESID 107 (G): CA 45.696 45.696 44.715 0.981 RESID 107 (G): H 8.330 8.330 8.033 0.297 RESID 108 (G): N 108.486 108.486 109.494 -1.008 RESID 108 (G): C 175.345 175.345 175.261 0.084 RESID 108 (G): CA 45.763 45.763 45.464 0.299 RESID 108 (G): H 8.328 8.328 8.300 0.028 RESID 109 (I): N 120.433 120.433 119.168 1.265 RESID 109 (I): HA 3.968 3.968 3.891 0.077 RESID 109 (I): C 176.127 176.127 176.978 -0.851 RESID 109 (I): CA 62.735 62.735 63.101 -0.366 RESID 109 (I): CB 38.125 38.125 38.099 0.027 RESID 109 (I): H 8.192 8.192 8.047 0.145 RESID 110 (D): N 121.148 121.148 120.915 0.233 RESID 110 (D): HA 4.306 4.306 4.636 -0.330 RESID 110 (D): C 177.651 177.651 178.138 -0.487 RESID 110 (D): CA 56.776 56.776 57.941 -1.165 RESID 110 (D): CB 41.097 41.097 40.041 1.056 RESID 110 (D): H 8.427 8.427 8.560 -0.133 RESID 111 (R): N 119.228 119.228 119.672 -0.444 RESID 111 (R): HA 3.996 3.996 4.228 -0.232 RESID 111 (R): C 177.786 177.786 178.860 -1.074 RESID 111 (R): CA 58.942 58.942 58.989 -0.047 RESID 111 (R): CB 30.196 30.196 29.911 0.285 RESID 111 (R): H 7.850 7.850 8.493 -0.643 RESID 112 (I): N 118.000 118.000 119.712 -1.712 RESID 112 (I): HA 3.813 3.813 4.088 -0.275 RESID 112 (I): C 177.496 177.496 177.949 -0.453 RESID 112 (I): CA 64.812 64.812 62.269 2.543 RESID 112 (I): CB 37.727 37.727 36.882 0.845 RESID 112 (I): H 7.764 7.764 7.727 0.037 RESID 113 (F): N 118.367 118.367 122.065 -3.698 RESID 113 (F): HA 4.255 4.255 4.234 0.021 RESID 113 (F): C 177.218 177.218 177.356 -0.138 RESID 113 (F): CA 61.433 61.433 62.358 -0.925 RESID 113 (F): CB 38.807 38.807 39.150 -0.343 RESID 113 (F): H 7.963 7.963 7.982 -0.019 RESID 114 (L): N 118.921 118.921 117.246 1.675 RESID 114 (L): HA 3.997 3.997 3.893 0.104 RESID 114 (L): C 178.297 178.297 178.410 -0.113 RESID 114 (L): CA 58.611 58.611 58.123 0.488 RESID 114 (L): CB 41.952 41.952 41.217 0.735 RESID 114 (L): H 7.939 7.939 7.983 -0.044 RESID 115 (W): N 117.464 117.464 119.439 -1.975 RESID 115 (W): HA 4.374 4.374 4.352 0.022 RESID 115 (W): C 178.572 178.572 178.238 0.334 RESID 115 (W): CA 60.922 60.922 59.770 1.152 RESID 115 (W): CB 28.507 28.507 29.752 -1.245 RESID 115 (W): H 7.969 7.969 7.594 0.375 RESID 116 (M): N 117.069 117.069 118.900 -1.831 RESID 116 (M): HA 4.065 4.065 4.211 -0.146 RESID 116 (M): C 177.425 177.425 178.185 -0.760 RESID 116 (M): CA 59.289 59.289 59.102 0.187 RESID 116 (M): CB 31.692 31.692 32.504 -0.812 RESID 116 (M): H 8.465 8.465 7.696 0.769 RESID 117 (F): N 118.755 118.755 117.899 0.856 RESID 117 (F): HA 4.099 4.099 4.089 0.010 RESID 117 (F): C 177.965 177.965 178.447 -0.482 RESID 117 (F): CA 61.708 61.708 62.133 -0.425 RESID 117 (F): CB 39.185 39.185 38.283 0.902 RESID 117 (F): H 8.418 8.418 7.831 0.587 RESID 118 (I): N 119.133 119.133 115.179 3.954 RESID 118 (I): HA 3.344 3.344 3.887 -0.543 RESID 118 (I): C 177.244 177.244 177.428 -0.184 RESID 118 (I): CA 65.825 65.825 63.980 1.845 RESID 118 (I): CB 37.548 37.548 37.833 -0.285 RESID 118 (I): H 8.266 8.266 7.671 0.595 RESID 119 (I): N 118.846 118.846 121.554 -2.708 RESID 119 (I): HA 3.572 3.572 3.940 -0.368 RESID 119 (I): C 177.523 177.523 177.435 0.088 RESID 119 (I): CA 65.889 65.889 65.228 0.661 RESID 119 (I): CB 37.564 37.564 38.254 -0.690 RESID 119 (I): H 8.308 8.308 7.293 1.015 RESID 120 (V): N 119.228 119.228 118.286 0.942 RESID 120 (V): HA 3.508 3.508 3.878 -0.370 RESID 120 (V): C 177.651 177.651 177.139 0.512 RESID 120 (V): CA 67.601 67.601 65.148 2.453 RESID 120 (V): CB 31.406 31.406 30.669 0.737 RESID 120 (V): H 8.399 8.399 7.954 0.445 RESID 121 (C): N 117.151 117.151 119.271 -2.120 RESID 121 (C): HA 3.903 3.903 4.031 -0.128 RESID 121 (C): C 177.719 177.719 176.618 1.101 RESID 121 (C): CA 64.298 64.298 64.558 -0.260 RESID 121 (C): CB 26.677 26.677 27.444 -0.767 RESID 121 (C): H 8.008 8.008 7.478 0.530 RESID 122 (L): N 121.402 121.402 119.798 1.604 RESID 122 (L): HA 3.983 3.983 4.124 -0.141 RESID 122 (L): C 178.282 178.282 178.956 -0.674 RESID 122 (L): CA 58.545 58.545 58.130 0.415 RESID 122 (L): CB 41.966 41.966 41.196 0.770 RESID 122 (L): H 8.417 8.417 7.716 0.701 RESID 123 (L): N 118.543 118.543 120.129 -1.586 RESID 123 (L): HA 3.920 3.920 4.008 -0.088 RESID 123 (L): C 179.028 179.028 178.842 0.186 RESID 123 (L): CA 58.117 58.117 58.459 -0.342 RESID 123 (L): CB 42.056 42.056 40.971 1.085 RESID 123 (L): H 8.590 8.590 7.751 0.839 RESID 124 (G): N 104.896 104.896 105.472 -0.576 RESID 124 (G): C 173.932 173.932 176.071 -2.139 RESID 124 (G): CA 47.227 47.227 47.422 -0.195 RESID 124 (G): H 8.601 8.601 8.184 0.417 RESID 125 (T): N 115.403 115.403 118.943 -3.540 RESID 125 (T): HA 3.686 3.686 3.852 -0.166 RESID 125 (T): C 176.407 176.407 176.810 -0.403 RESID 125 (T): CA 67.565 67.565 66.905 0.660 RESID 125 (T): CB 68.143 68.143 68.486 -0.343 RESID 125 (T): H 7.734 7.734 7.429 0.305 RESID 126 (V): N 119.056 119.056 120.144 -1.088 RESID 126 (V): HA 3.539 3.539 3.729 -0.190 RESID 126 (V): C 177.628 177.628 178.319 -0.691 RESID 126 (V): CA 66.601 66.601 66.642 -0.041 RESID 126 (V): CB 31.494 31.494 31.275 0.219 RESID 126 (V): H 8.015 8.015 8.226 -0.211 RESID 127 (G): N 104.644 104.644 107.587 -2.943 RESID 127 (G): C 173.933 173.933 175.648 -1.715 RESID 127 (G): CA 47.281 47.281 46.811 0.470 RESID 127 (G): H 8.248 8.248 8.367 -0.119 RESID 128 (L): N 117.354 117.354 121.681 -4.327 RESID 128 (L): HA 4.012 4.012 4.261 -0.249 RESID 128 (L): C 177.443 177.443 177.438 0.005 RESID 128 (L): CA 56.626 56.626 56.968 -0.342 RESID 128 (L): CB 42.260 42.260 41.802 0.458 RESID 128 (L): H 7.568 7.568 7.676 -0.108 RESID 129 (F): N 113.971 113.971 116.037 -2.066 RESID 129 (F): HA 4.458 4.458 4.444 0.014 RESID 129 (F): C 176.216 176.216 176.332 -0.116 RESID 129 (F): CA 58.385 58.385 59.124 -0.739 RESID 129 (F): CB 39.719 39.719 40.291 -0.572 RESID 129 (F): H 7.639 7.639 7.596 0.043 RESID 130 (L): N 117.752 117.752 120.345 -2.593 RESID 130 (L): HA 4.433 4.433 4.856 -0.423 RESID 130 (L): CA 54.156 54.156 52.202 1.954 RESID 130 (L): H 8.099 8.099 7.598 0.501 RESID 131 (P): HA 4.450 4.450 5.069 -0.619 RESID 131 (P): CA 63.899 63.899 61.518 2.381 RESID 132 (P): HA 4.262 4.262 4.390 -0.128 RESID 132 (P): C 177.616 177.616 178.674 -1.058 RESID 132 (P): CA 64.980 64.980 64.675 0.305 RESID 132 (P): CB 31.625 31.625 31.924 -0.299 RESID 133 (W): N 115.508 115.508 119.809 -4.301 RESID 133 (W): HA 4.592 4.592 4.518 0.074 RESID 133 (W): C 176.842 176.842 175.576 1.266 RESID 133 (W): CA 57.283 57.283 58.871 -1.588 RESID 133 (W): CB 28.596 28.596 29.476 -0.880 RESID 133 (W): H 7.311 7.311 8.340 -1.029 RESID 134 (L): N 119.570 119.570 116.077 3.493 RESID 134 (L): HA 4.177 4.177 4.660 -0.483 RESID 134 (L): C 175.768 175.768 176.947 -1.179 RESID 134 (L): CA 55.621 55.621 54.170 1.451 RESID 134 (L): CB 42.648 42.648 42.288 0.360 RESID 134 (L): H 7.453 7.453 7.311 0.142 RESID 135 (A): N 119.004 119.004 122.462 -3.458 RESID 135 (A): HA 4.223 4.223 4.281 -0.058 RESID 135 (A): C 177.170 177.170 178.135 -0.965 RESID 135 (A): CA 52.456 52.456 53.813 -1.357 RESID 135 (A): CB 19.736 19.736 18.968 0.768 RESID 135 (A): H 7.541 7.541 7.647 -0.106 RESID 136 (G): N 105.879 105.879 107.469 -1.590 RESID 136 (G): C 173.042 173.042 174.771 -1.729 RESID 136 (G): CA 45.693 45.693 45.224 0.469 RESID 136 (G): H 7.846 7.846 8.432 -0.586 N HA C CA CB H RESID 6 (L): -0.899 -0.280 ----- 1.957 -0.161 0.206 RESID 7 (P): ----- -0.183 0.436 2.641 -0.881 ----- RESID 8 (L): 0.860 -0.020 -0.428 0.489 0.445 -0.396 RESID 9 (F): -0.694 0.035 0.512 -0.062 0.505 0.109 RESID 10 (Y): -1.178 0.352 0.569 1.027 0.676 -0.234 RESID 11 (T): -0.778 0.018 -0.539 0.600 -0.251 0.248 RESID 12 (I): -0.396 -0.147 -1.467 1.751 1.458 0.342 RESID 13 (N): -4.337 -0.075 -1.836 0.042 0.478 0.295 RESID 14 (L): -3.843 0.218 -0.524 0.229 -0.282 0.130 RESID 15 (I): -2.197 -0.039 ----- 3.089 -0.596 0.836 RESID 17 (P): ----- -0.193 -0.869 1.204 0.034 ----- RESID 18 (C): -3.305 -0.033 0.237 0.729 -0.430 0.029 RESID 19 (L): 2.672 -0.142 -0.069 1.071 0.324 1.189 RESID 20 (L): -0.856 0.083 -0.913 0.253 0.121 0.887 RESID 21 (I): 3.325 -0.266 -0.225 0.713 0.495 -0.014 RESID 22 (S): -2.813 -0.239 0.102 2.093 -0.367 0.626 RESID 23 (C): -1.752 -0.222 0.477 1.056 0.330 -0.626 RESID 24 (L): -4.068 0.059 -0.704 -0.534 0.195 0.387 RESID 25 (T): 0.781 -0.305 -1.361 1.409 ----- 0.385 RESID 26 (V): -2.866 -0.146 -0.716 1.551 0.475 0.341 RESID 27 (L): -3.644 -0.103 -0.830 0.412 1.264 -0.119 RESID 28 (V): -4.511 -0.067 -1.439 -0.730 0.511 0.282 RESID 29 (F): -1.429 0.067 -0.571 -0.580 0.817 -0.009 RESID 30 (Y): -4.007 -0.071 -0.197 -0.488 -0.219 0.401 RESID 31 (L): 0.174 -0.283 ----- 3.133 -1.313 -0.595 RESID 34 (E): ----- ----- 0.298 1.794 ----- ----- RESID 35 (C): -3.437 -0.251 -1.407 1.188 -0.935 -0.538 RESID 36 (G): -2.008 ----- -1.188 -0.475 ----- -0.259 RESID 37 (E): 0.015 0.062 -1.651 -0.517 0.272 -0.251 RESID 38 (K): 4.481 0.236 -1.036 -0.620 -0.111 0.497 RESID 39 (I): -3.192 -0.148 -0.743 0.696 ----- 0.328 RESID 40 (T): 1.678 -0.069 -0.372 0.968 ----- 0.825 RESID 41 (L): 0.239 -0.104 1.098 0.264 0.150 0.695 RESID 42 (C): 0.779 -0.123 -0.559 0.736 -0.402 0.562 RESID 43 (I): -2.965 -0.079 -0.522 0.030 0.170 0.910 RESID 44 (S): -0.529 -0.195 0.086 1.497 ----- 0.259 RESID 45 (V): 2.382 -0.238 -1.301 0.619 0.329 -0.259 RESID 46 (L): 0.128 -0.288 1.751 1.334 0.364 0.499 RESID 47 (L): 0.082 0.172 -0.237 -0.384 0.396 1.409 RESID 48 (S): 1.401 -0.103 -1.207 2.035 -0.240 0.344 RESID 49 (L): -3.460 -0.182 -0.209 -0.087 0.124 0.763 RESID 50 (T): 0.501 -0.379 -1.185 2.000 ----- -0.569 RESID 51 (V): -2.510 -0.331 -0.020 1.124 -0.205 0.505 RESID 52 (F): -2.268 -0.202 -0.092 1.282 -0.078 -0.191 RESID 53 (L): -3.758 0.395 1.307 0.166 0.469 0.396 RESID 54 (L): 0.771 0.031 -0.103 0.244 0.124 0.826 RESID 55 (L): 0.357 -0.173 0.241 0.339 -0.039 0.637 RESID 56 (I): 0.339 -0.333 -0.575 1.769 0.692 0.684 RESID 57 (T): -1.255 -0.182 -0.343 0.028 -0.020 -0.084 RESID 58 (E): -3.887 0.069 -1.238 -0.615 -0.303 -0.752 RESID 59 (I): 0.547 -0.018 -0.622 0.361 -0.436 0.202 RESID 60 (I): 1.006 0.432 ----- -1.885 2.219 0.059 RESID 61 (P): ----- -0.000 0.019 0.545 -0.441 ----- RESID 62 (S): 0.940 0.189 1.573 0.525 0.306 0.147 RESID 63 (T): -4.940 0.012 1.258 0.516 0.149 -0.366 RESID 64 (S): -5.318 -0.311 1.652 1.797 -2.458 -0.608 RESID 65 (S): -0.969 -0.300 -1.741 -1.062 0.033 -0.475 RESID 66 (V): 2.999 0.120 -0.741 -1.413 0.499 0.029 RESID 67 (S): 4.209 -0.158 ----- 1.255 -1.366 0.462 RESID 68 (P): ----- -0.118 1.336 0.574 0.155 ----- RESID 69 (S): -2.850 -0.272 0.444 1.693 -2.742 0.273 RESID 70 (I): -3.178 -0.139 0.453 2.524 -0.747 -0.479 RESID 71 (G): 0.074 ----- -0.685 0.344 ----- -0.131 RESID 72 (E): 0.206 -0.351 -0.014 2.209 -0.225 0.151 RESID 73 (Y): -4.890 -0.124 2.921 1.108 -0.134 0.248 RESID 74 (L): 1.123 0.023 -0.910 1.233 -0.289 -0.327 RESID 75 (L): 0.784 -0.001 -0.417 1.004 -0.009 0.775 RESID 76 (F): -2.584 -0.130 -0.397 0.029 0.218 0.294 RESID 77 (T): 2.642 -0.184 -0.994 2.681 ----- -0.117 RESID 78 (M): -1.519 -0.007 1.056 -0.764 -0.775 0.928 RESID 79 (I): 3.215 -0.170 -1.386 1.358 0.006 0.787 RESID 80 (F): -1.651 -0.069 1.404 -0.222 -0.760 0.267 RESID 81 (V): 3.966 -0.228 0.634 1.839 1.017 0.343 RESID 82 (T): -1.555 -0.301 -0.207 1.667 -0.429 0.572 RESID 83 (L): -0.881 0.037 -0.368 0.624 0.613 1.060 RESID 84 (S): -1.364 0.027 0.182 1.533 0.056 0.582 RESID 85 (I): 3.163 -0.375 -0.977 2.616 1.294 0.183 RESID 86 (V): -2.538 -0.299 -0.678 1.090 -0.164 0.707 RESID 87 (I): -2.543 -0.145 -1.275 1.917 1.249 -0.085 RESID 88 (T): -1.111 -0.542 -1.176 1.622 -0.371 -0.698 RESID 89 (V): -3.448 -0.344 -0.023 0.942 -0.199 0.596 RESID 90 (F): -2.971 0.131 -0.237 -0.653 1.080 -0.011 RESID 91 (V): -2.849 0.100 0.018 -0.839 -0.120 0.593 RESID 92 (L): 1.069 -0.021 -0.613 -0.322 -0.243 0.367 RESID 93 (N): -0.624 0.122 -1.140 -1.534 0.264 0.033 RESID 94 (V): -1.711 0.180 1.789 -0.833 -0.369 -0.005 RESID 95 (H): -1.403 -0.124 0.832 1.527 -2.177 0.799 RESID 96 (H): 3.195 -0.279 ----- -0.119 -2.316 -0.381 RESID 97 (R): -4.446 -0.372 0.134 0.088 -0.467 -0.487 RESID 98 (S): 1.926 -0.166 ----- 0.507 -1.291 0.098 RESID 99 (P): ----- 0.012 -0.008 -1.262 -0.258 ----- RESID 100 (E): 6.404 0.057 2.093 0.064 -0.317 0.339 RESID 101 (T): -1.332 0.081 -0.568 -0.512 1.163 0.084 RESID 102 (H): -7.394 0.056 -0.198 0.252 1.110 -0.392 RESID 103 (T): 0.696 -0.230 0.471 0.771 1.179 0.333 RESID 104 (G): -1.802 ----- 0.328 0.245 ----- 0.095 RESID 105 (G): -1.676 ----- 0.500 0.198 ----- -0.076 RESID 106 (G): -1.823 ----- 1.880 0.331 ----- -0.135 RESID 107 (G): 0.648 ----- 0.442 0.981 ----- 0.297 RESID 108 (G): -1.008 ----- 0.084 0.299 ----- 0.028 RESID 109 (I): 1.265 0.077 -0.851 -0.366 0.027 0.145 RESID 110 (D): 0.233 -0.330 -0.487 -1.165 1.056 -0.133 RESID 111 (R): -0.444 -0.232 -1.074 -0.047 0.285 -0.643 RESID 112 (I): -1.712 -0.275 -0.453 2.543 0.845 0.037 RESID 113 (F): -3.698 0.021 -0.138 -0.925 -0.343 -0.019 RESID 114 (L): 1.675 0.104 -0.113 0.488 0.735 -0.044 RESID 115 (W): -1.975 0.022 0.334 1.152 -1.245 0.375 RESID 116 (M): -1.831 -0.146 -0.760 0.187 -0.812 0.769 RESID 117 (F): 0.856 0.010 -0.482 -0.425 0.902 0.587 RESID 118 (I): 3.954 -0.543 -0.184 1.845 -0.285 0.595 RESID 119 (I): -2.708 -0.368 0.088 0.661 -0.690 1.015 RESID 120 (V): 0.942 -0.370 0.512 2.453 0.737 0.445 RESID 121 (C): -2.120 -0.128 1.101 -0.260 -0.767 0.530 RESID 122 (L): 1.604 -0.141 -0.674 0.415 0.770 0.701 RESID 123 (L): -1.586 -0.088 0.186 -0.342 1.085 0.839 RESID 124 (G): -0.576 ----- -2.139 -0.195 ----- 0.417 RESID 125 (T): -3.540 -0.166 -0.403 0.660 -0.343 0.305 RESID 126 (V): -1.088 -0.190 -0.691 -0.041 0.219 -0.211 RESID 127 (G): -2.943 ----- -1.715 0.470 ----- -0.119 RESID 128 (L): -4.327 -0.249 0.005 -0.342 0.458 -0.108 RESID 129 (F): -2.066 0.014 -0.116 -0.739 -0.572 0.043 RESID 130 (L): -2.593 -0.423 ----- 1.954 ----- 0.501 RESID 131 (P): ----- -0.619 ----- 2.381 ----- ----- RESID 132 (P): ----- -0.128 -1.058 0.305 -0.299 ----- RESID 133 (W): -4.301 0.074 1.266 -1.588 -0.880 -1.029 RESID 134 (L): 3.493 -0.483 -1.179 1.451 0.360 0.142 RESID 135 (A): -3.458 -0.058 -0.965 -1.357 0.768 -0.106 RESID 136 (G): -1.590 ----- -1.729 0.469 ----- -0.586 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 121 Average Difference: 0.931 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 130 Average Difference: 0.097 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 120 Average Difference: 0.197 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 129 Average Difference: -0.591 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 110 Average Difference: -0.000 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 121 Average Difference: -0.190 +/- 0.463 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (E): N 119.627 119.627 117.096 2.531 RESID 5 (E): HA 4.208 4.208 4.381 -0.173 RESID 5 (E): C 176.581 176.581 174.563 2.018 RESID 5 (E): CA 57.045 57.045 56.665 0.380 RESID 5 (E): CB 30.038 30.038 29.032 1.006 RESID 5 (E): H 8.003 8.003 8.456 -0.453 RESID 6 (L): N 121.267 121.267 121.637 -0.370 RESID 6 (L): HA 4.425 4.425 4.369 0.056 RESID 6 (L): CA 55.635 55.635 52.340 3.295 RESID 6 (L): CB 41.296 41.296 41.808 -0.512 RESID 6 (L): H 8.104 8.104 7.840 0.264 RESID 7 (P): HA 4.399 4.399 4.656 -0.257 RESID 7 (P): C 178.408 178.408 177.665 0.743 RESID 7 (P): CA 64.712 64.712 62.106 2.606 RESID 7 (P): CB 31.917 31.917 32.756 -0.839 RESID 8 (L): N 121.835 121.835 120.173 1.662 RESID 8 (L): HA 4.089 4.089 4.240 -0.151 RESID 8 (L): C 177.902 177.902 178.348 -0.446 RESID 8 (L): CA 58.105 58.105 57.333 0.772 RESID 8 (L): CB 41.607 41.607 41.003 0.604 RESID 8 (L): H 8.162 8.162 8.489 -0.327 RESID 9 (F): N 118.342 118.342 119.307 -0.965 RESID 9 (F): HA 4.189 4.189 4.168 0.021 RESID 9 (F): C 177.596 177.596 177.134 0.462 RESID 9 (F): CA 61.114 61.114 61.183 -0.069 RESID 9 (F): CB 38.727 38.727 38.272 0.455 RESID 9 (F): H 8.318 8.318 8.316 0.002 RESID 10 (Y): N 117.584 117.584 117.615 -0.031 RESID 10 (Y): HA 4.154 4.154 3.938 0.216 RESID 10 (Y): C 177.630 177.630 177.883 -0.253 RESID 10 (Y): CA 61.036 61.036 60.419 0.617 RESID 10 (Y): CB 38.660 38.660 37.953 0.707 RESID 10 (Y): H 8.105 8.105 7.864 0.241 RESID 11 (T): N 115.563 115.563 117.207 -1.644 RESID 11 (T): HA 3.871 3.871 3.941 -0.070 RESID 11 (T): C 175.955 175.955 176.652 -0.697 RESID 11 (T): CA 67.290 67.290 66.741 0.549 RESID 11 (T): CB 68.201 68.201 68.756 -0.555 RESID 11 (T): H 7.915 7.915 7.587 0.328 RESID 12 (I): N 119.727 119.727 120.409 -0.682 RESID 12 (I): HA 3.699 3.699 3.888 -0.189 RESID 12 (I): C 175.773 175.773 177.461 -1.688 RESID 12 (I): CA 64.699 64.699 63.190 1.509 RESID 12 (I): CB 38.096 38.096 36.955 1.141 RESID 12 (I): H 8.186 8.186 7.998 0.188 RESID 13 (N): N 114.190 114.190 118.622 -4.432 RESID 13 (N): HA 4.422 4.422 4.566 -0.144 RESID 13 (N): C 174.786 174.786 176.748 -1.962 RESID 13 (N): CA 55.555 55.555 55.192 0.363 RESID 13 (N): CB 39.358 39.358 38.648 0.710 RESID 13 (N): H 7.601 7.601 7.374 0.227 RESID 14 (L): N 115.031 115.031 118.992 -3.961 RESID 14 (L): HA 4.196 4.196 3.933 0.263 RESID 14 (L): C 177.540 177.540 177.993 -0.453 RESID 14 (L): CA 56.407 56.407 56.516 -0.108 RESID 14 (L): CB 41.842 41.842 42.383 -0.541 RESID 14 (L): H 7.390 7.390 7.600 -0.210 RESID 15 (I): N 118.223 118.223 120.085 -1.862 RESID 15 (I): HA 3.613 3.613 3.654 -0.041 RESID 15 (I): CA 65.720 65.720 62.584 3.136 RESID 15 (I): CB 37.612 37.612 38.199 -0.587 RESID 15 (I): H 8.123 8.123 7.634 0.489 RESID 17 (P): HA 4.069 4.069 4.348 -0.279 RESID 17 (P): C 177.721 177.721 178.900 -1.179 RESID 17 (P): CA 66.761 66.761 65.458 1.303 RESID 17 (P): CB 30.742 30.742 30.721 0.021 RESID 18 (C): N 113.538 113.538 117.694 -4.156 RESID 18 (C): HA 4.008 4.008 4.134 -0.126 RESID 18 (C): C 177.683 177.683 176.957 0.726 RESID 18 (C): CA 64.500 64.500 62.600 1.900 RESID 18 (C): CB 26.873 26.873 26.437 0.436 RESID 18 (C): H 7.410 7.410 7.423 -0.013 RESID 19 (L): N 122.545 122.545 119.698 2.847 RESID 19 (L): HA 3.999 3.999 4.164 -0.165 RESID 19 (L): C 178.608 178.608 179.028 -0.420 RESID 19 (L): CA 58.421 58.421 57.159 1.262 RESID 19 (L): CB 41.844 41.844 41.439 0.405 RESID 19 (L): H 8.635 8.635 7.425 1.210 RESID 20 (L): N 119.404 119.404 120.779 -1.375 RESID 20 (L): HA 4.006 4.006 3.928 0.078 RESID 20 (L): C 178.540 178.540 179.337 -0.797 RESID 20 (L): CA 58.799 58.799 58.285 0.514 RESID 20 (L): CB 41.999 41.999 42.151 -0.152 RESID 20 (L): H 8.392 8.392 7.497 0.895 RESID 21 (I): N 117.335 117.335 113.793 3.542 RESID 21 (I): HA 3.651 3.651 3.814 -0.163 RESID 21 (I): C 177.249 177.249 177.131 0.118 RESID 21 (I): CA 65.261 65.261 64.034 1.227 RESID 21 (I): CB 37.960 37.960 37.319 0.641 RESID 21 (I): H 8.403 8.403 8.340 0.063 RESID 22 (S): N 116.385 116.385 118.104 -1.719 RESID 22 (S): HA 4.056 4.056 4.259 -0.203 RESID 22 (S): C 176.813 176.813 176.568 0.245 RESID 22 (S): CA 63.866 63.866 61.597 2.269 RESID 22 (S): CB 62.898 62.898 63.223 -0.325 RESID 22 (S): H 8.271 8.271 7.554 0.717 RESID 23 (C): N 119.001 119.001 120.933 -1.932 RESID 23 (C): HA 3.990 3.990 4.042 -0.052 RESID 23 (C): C 177.594 177.594 176.725 0.869 RESID 23 (C): CA 64.429 64.429 63.514 0.915 RESID 23 (C): CB 26.940 26.940 27.267 -0.327 RESID 23 (C): H 8.161 8.161 8.567 -0.406 RESID 24 (L): N 117.814 117.814 120.521 -2.707 RESID 24 (L): HA 3.977 3.977 3.823 0.154 RESID 24 (L): C 177.944 177.944 178.495 -0.551 RESID 24 (L): CA 58.287 58.287 58.340 -0.053 RESID 24 (L): CB 41.903 41.903 41.907 -0.004 RESID 24 (L): H 8.106 8.106 7.578 0.528 RESID 25 (T): N 115.670 115.670 114.442 1.228 RESID 25 (T): HA 3.687 3.687 3.990 -0.303 RESID 25 (T): C 175.845 175.845 176.985 -1.140 RESID 25 (T): CA 68.306 68.306 66.132 2.174 RESID 25 (T): H 7.924 7.924 7.576 0.348 RESID 26 (V): N 118.809 118.809 121.219 -2.410 RESID 26 (V): HA 3.515 3.515 3.828 -0.313 RESID 26 (V): C 177.530 177.530 177.817 -0.287 RESID 26 (V): CA 67.281 67.281 65.930 1.351 RESID 26 (V): CB 31.724 31.724 31.008 0.716 RESID 26 (V): H 7.764 7.764 7.244 0.520 RESID 27 (L): N 117.958 117.958 120.645 -2.687 RESID 27 (L): HA 4.036 4.036 3.987 0.049 RESID 27 (L): C 178.163 178.163 179.312 -1.149 RESID 27 (L): CA 58.509 58.509 57.963 0.546 RESID 27 (L): CB 41.919 41.919 40.633 1.286 RESID 27 (L): H 7.912 7.912 8.346 -0.434 RESID 28 (V): N 114.472 114.472 118.320 -3.848 RESID 28 (V): HA 3.535 3.535 3.745 -0.210 RESID 28 (V): C 176.871 176.871 178.142 -1.271 RESID 28 (V): CA 65.977 65.977 66.338 -0.361 RESID 28 (V): CB 31.934 31.934 31.512 0.422 RESID 28 (V): H 7.892 7.892 7.617 0.275 RESID 29 (F): N 115.206 115.206 117.544 -2.338 RESID 29 (F): HA 4.203 4.203 4.117 0.086 RESID 29 (F): C 176.614 176.614 176.603 0.011 RESID 29 (F): CA 60.964 60.964 60.998 -0.034 RESID 29 (F): CB 39.752 39.752 38.859 0.893 RESID 29 (F): H 7.748 7.748 7.666 0.082 RESID 30 (Y): N 115.975 115.975 118.984 -3.009 RESID 30 (Y): HA 4.322 4.322 4.376 -0.054 RESID 30 (Y): C 175.553 175.553 176.016 -0.463 RESID 30 (Y): CA 59.598 59.598 60.094 -0.496 RESID 30 (Y): CB 39.763 39.763 40.600 -0.837 RESID 30 (Y): H 7.985 7.985 7.540 0.445 RESID 31 (L): N 120.780 120.780 122.124 -1.344 RESID 31 (L): HA 4.427 4.427 4.836 -0.409 RESID 31 (L): CA 54.665 54.665 51.729 2.936 RESID 31 (L): CB 42.388 42.388 43.207 -0.819 RESID 31 (L): H 7.643 7.643 7.855 -0.212 RESID 34 (E): C 176.271 176.271 175.487 0.784 RESID 34 (E): CA 57.590 57.590 55.803 1.788 RESID 35 (C): N 116.430 116.430 121.598 -5.168 RESID 35 (C): HA 4.367 4.367 4.312 0.055 RESID 35 (C): C 175.198 175.198 176.953 -1.755 RESID 35 (C): CA 60.293 60.293 61.376 -1.083 RESID 35 (C): CB 28.130 28.130 27.580 0.550 RESID 35 (C): H 7.970 7.970 8.774 -0.804 RESID 36 (G): N 108.315 108.315 107.761 0.554 RESID 36 (G): C 174.610 174.610 175.657 -1.047 RESID 36 (G): CA 46.004 46.004 46.760 -0.756 RESID 36 (G): H 8.120 8.120 8.409 -0.289 RESID 37 (E): N 121.347 121.347 120.822 0.525 RESID 37 (E): HA 4.047 4.047 4.054 -0.007 RESID 37 (E): C 177.338 177.338 179.018 -1.680 RESID 37 (E): CA 58.507 58.507 59.920 -1.413 RESID 37 (E): CB 29.570 29.570 29.334 0.236 RESID 37 (E): H 8.423 8.423 8.555 -0.132 RESID 38 (K): N 123.788 123.788 119.531 4.257 RESID 38 (K): HA 4.196 4.196 4.129 0.067 RESID 38 (K): C 177.976 177.976 179.277 -1.301 RESID 38 (K): CA 58.273 58.273 58.874 -0.601 RESID 38 (K): CB 31.649 31.649 31.868 -0.219 RESID 38 (K): H 8.211 8.211 7.463 0.748 RESID 39 (I): N 115.675 115.675 118.599 -2.924 RESID 39 (I): HA 3.608 3.608 3.827 -0.219 RESID 39 (I): C 177.204 177.204 178.291 -1.087 RESID 39 (I): CA 65.501 65.501 64.289 1.212 RESID 39 (I): H 7.933 7.933 7.572 0.361 RESID 40 (T): N 117.411 117.411 116.397 1.014 RESID 40 (T): HA 3.844 3.844 3.962 -0.118 RESID 40 (T): C 175.983 175.983 176.579 -0.596 RESID 40 (T): CA 67.360 67.360 66.677 0.683 RESID 40 (T): H 8.362 8.362 7.611 0.751 RESID 41 (L): N 123.059 123.059 123.313 -0.254 RESID 41 (L): HA 4.016 4.016 4.122 -0.106 RESID 41 (L): C 178.914 178.914 178.100 0.814 RESID 41 (L): CA 58.366 58.366 58.073 0.293 RESID 41 (L): CB 42.050 42.050 41.920 0.130 RESID 41 (L): H 8.282 8.282 7.620 0.662 RESID 42 (C): N 118.762 118.762 117.985 0.777 RESID 42 (C): HA 3.936 3.936 4.047 -0.111 RESID 42 (C): C 176.607 176.607 176.976 -0.369 RESID 42 (C): CA 64.317 64.317 63.318 0.999 RESID 42 (C): CB 26.919 26.919 26.569 0.350 RESID 42 (C): H 8.195 8.195 7.631 0.564 RESID 43 (I): N 117.589 117.589 119.241 -1.652 RESID 43 (I): HA 3.607 3.607 3.713 -0.106 RESID 43 (I): C 177.323 177.323 177.660 -0.337 RESID 43 (I): CA 65.249 65.249 64.944 0.305 RESID 43 (I): CB 38.038 38.038 37.844 0.194 RESID 43 (I): H 8.428 8.428 7.551 0.877 RESID 44 (S): N 115.950 115.950 116.346 -0.396 RESID 44 (S): HA 4.012 4.012 4.195 -0.183 RESID 44 (S): C 176.965 176.965 176.681 0.284 RESID 44 (S): CA 63.575 63.575 61.822 1.753 RESID 44 (S): H 7.984 7.984 7.397 0.587 RESID 45 (V): N 123.544 123.544 118.555 4.989 RESID 45 (V): HA 3.548 3.548 3.762 -0.214 RESID 45 (V): C 177.139 177.139 177.588 -0.449 RESID 45 (V): CA 67.233 67.233 65.819 1.415 RESID 45 (V): CB 31.642 31.642 31.229 0.413 RESID 45 (V): H 8.280 8.280 7.809 0.471 RESID 46 (L): N 119.883 119.883 121.628 -1.745 RESID 46 (L): HA 3.943 3.943 4.089 -0.146 RESID 46 (L): C 180.125 180.125 178.580 1.545 RESID 46 (L): CA 58.600 58.600 58.013 0.587 RESID 46 (L): CB 42.012 42.012 41.878 0.134 RESID 46 (L): H 8.117 8.117 7.480 0.637 RESID 47 (L): N 120.193 120.193 119.450 0.743 RESID 47 (L): HA 4.004 4.004 3.841 0.163 RESID 47 (L): C 178.370 178.370 179.255 -0.885 RESID 47 (L): CA 58.426 58.426 58.380 0.046 RESID 47 (L): CB 42.055 42.055 41.666 0.389 RESID 47 (L): H 8.933 8.933 7.911 1.022 RESID 48 (S): N 115.861 115.861 115.000 0.861 RESID 48 (S): HA 4.013 4.013 4.248 -0.235 RESID 48 (S): C 175.642 175.642 176.678 -1.036 RESID 48 (S): CA 63.571 63.571 61.854 1.717 RESID 48 (S): CB 62.879 62.879 62.983 -0.103 RESID 48 (S): H 7.996 7.996 7.584 0.412 RESID 49 (L): N 120.673 120.673 123.284 -2.611 RESID 49 (L): HA 4.035 4.035 4.004 0.031 RESID 49 (L): C 178.229 178.229 178.685 -0.456 RESID 49 (L): CA 58.283 58.283 58.598 -0.315 RESID 49 (L): CB 41.946 41.946 42.241 -0.295 RESID 49 (L): H 8.352 8.352 8.058 0.294 RESID 50 (T): N 115.582 115.582 114.550 1.032 RESID 50 (T): HA 3.672 3.672 4.040 -0.368 RESID 50 (T): C 175.877 175.877 176.815 -0.938 RESID 50 (T): CA 68.628 68.628 66.632 1.996 RESID 50 (T): H 7.937 7.937 8.017 -0.080 RESID 51 (V): N 119.774 119.774 122.863 -3.089 RESID 51 (V): HA 3.498 3.498 3.717 -0.219 RESID 51 (V): C 177.162 177.162 177.252 -0.090 RESID 51 (V): CA 67.585 67.585 66.657 0.928 RESID 51 (V): CB 31.521 31.521 31.950 -0.429 RESID 51 (V): H 8.115 8.115 7.408 0.707 RESID 52 (F): N 118.808 118.808 119.695 -0.887 RESID 52 (F): HA 4.122 4.122 4.281 -0.159 RESID 52 (F): C 176.697 176.697 177.201 -0.504 RESID 52 (F): CA 61.771 61.771 61.214 0.557 RESID 52 (F): CB 39.262 39.262 39.444 -0.182 RESID 52 (F): H 8.256 8.256 8.654 -0.398 RESID 53 (L): N 117.267 117.267 121.437 -4.170 RESID 53 (L): HA 3.893 3.893 4.168 -0.275 RESID 53 (L): C 179.319 179.319 177.986 1.333 RESID 53 (L): CA 57.985 57.985 58.330 -0.345 RESID 53 (L): CB 41.827 41.827 41.497 0.330 RESID 53 (L): H 8.443 8.443 7.909 0.534 RESID 54 (L): N 119.762 119.762 118.937 0.825 RESID 54 (L): HA 4.054 4.054 4.005 0.049 RESID 54 (L): C 178.827 178.827 179.011 -0.184 RESID 54 (L): CA 58.105 58.105 57.937 0.168 RESID 54 (L): CB 41.947 41.947 41.821 0.126 RESID 54 (L): H 8.205 8.205 7.425 0.780 RESID 55 (L): N 118.585 118.585 118.612 -0.027 RESID 55 (L): HA 4.077 4.077 3.864 0.213 RESID 55 (L): C 178.909 178.909 178.964 -0.055 RESID 55 (L): CA 58.108 58.108 57.787 0.321 RESID 55 (L): CB 41.979 41.979 40.722 1.257 RESID 55 (L): H 8.179 8.179 7.391 0.788 RESID 56 (I): N 116.079 116.079 114.927 1.152 RESID 56 (I): HA 3.729 3.729 3.966 -0.237 RESID 56 (I): C 176.988 176.988 178.005 -1.017 RESID 56 (I): CA 64.257 64.257 63.817 0.440 RESID 56 (I): CB 37.417 37.417 36.963 0.454 RESID 56 (I): H 8.040 8.040 7.590 0.450 RESID 57 (T): N 110.105 110.105 110.132 -0.027 RESID 57 (T): HA 4.015 4.015 4.234 -0.219 RESID 57 (T): C 175.435 175.435 175.695 -0.260 RESID 57 (T): CA 65.067 65.067 64.588 0.479 RESID 57 (T): CB 69.179 69.179 68.999 0.180 RESID 57 (T): H 7.655 7.655 7.805 -0.150 RESID 58 (E): N 117.313 117.313 121.458 -4.145 RESID 58 (E): HA 4.333 4.333 4.314 0.019 RESID 58 (E): C 176.940 176.940 178.103 -1.163 RESID 58 (E): CA 57.068 57.068 58.032 -0.964 RESID 58 (E): CB 29.396 29.396 30.345 -0.949 RESID 58 (E): H 7.521 7.521 7.836 -0.315 RESID 59 (I): N 114.870 114.870 113.958 0.912 RESID 59 (I): HA 4.089 4.089 4.090 -0.001 RESID 59 (I): C 175.456 175.456 176.146 -0.690 RESID 59 (I): CA 62.434 62.434 62.209 0.225 RESID 59 (I): CB 38.657 38.657 38.737 -0.080 RESID 59 (I): H 7.579 7.579 7.356 0.223 RESID 60 (I): N 119.354 119.354 118.096 1.258 RESID 60 (I): HA 4.304 4.304 3.872 0.432 RESID 60 (I): CA 59.617 59.617 61.397 -1.780 RESID 60 (I): CB 38.862 38.862 36.773 2.089 RESID 60 (I): H 7.629 7.629 7.564 0.065 RESID 61 (P): HA 4.400 4.400 4.465 -0.065 RESID 61 (P): C 177.144 177.144 176.174 0.970 RESID 61 (P): CA 63.808 63.808 64.236 -0.428 RESID 61 (P): CB 31.882 31.882 32.540 -0.658 RESID 62 (S): N 114.474 114.474 111.860 2.614 RESID 62 (S): HA 4.434 4.434 4.674 -0.240 RESID 62 (S): C 175.161 175.161 173.587 1.574 RESID 62 (S): CA 59.047 59.047 57.983 1.064 RESID 62 (S): CB 63.704 63.704 64.512 -0.808 RESID 62 (S): H 8.186 8.186 7.977 0.209 RESID 63 (T): N 113.573 113.573 116.973 -3.400 RESID 63 (T): HA 4.319 4.319 4.566 -0.247 RESID 63 (T): C 174.834 174.834 175.049 -0.215 RESID 63 (T): CA 62.377 62.377 62.192 0.185 RESID 63 (T): CB 69.422 69.422 68.919 0.503 RESID 63 (T): H 7.963 7.963 8.416 -0.453 RESID 64 (S): N 116.598 116.598 116.033 0.565 RESID 64 (S): HA 4.428 4.428 4.583 -0.155 RESID 64 (S): C 174.618 174.618 174.111 0.507 RESID 64 (S): CA 59.045 59.045 57.976 1.069 RESID 64 (S): CB 63.700 63.700 63.966 -0.266 RESID 64 (S): H 8.052 8.052 7.745 0.307 RESID 65 (S): N 116.673 116.673 115.747 0.926 RESID 65 (S): HA 4.432 4.432 4.324 0.108 RESID 65 (S): C 174.335 174.335 174.916 -0.581 RESID 65 (S): CA 58.927 58.927 59.020 -0.093 RESID 65 (S): CB 63.621 63.621 62.825 0.795 RESID 65 (S): H 8.114 8.114 8.094 0.020 RESID 66 (V): N 119.054 119.054 114.660 4.394 RESID 66 (V): HA 4.170 4.170 4.318 -0.148 RESID 66 (V): C 175.278 175.278 175.954 -0.676 RESID 66 (V): CA 62.062 62.062 63.370 -1.308 RESID 66 (V): CB 32.629 32.629 32.312 0.317 RESID 66 (V): H 7.740 7.740 7.920 -0.180 RESID 67 (S): N 118.882 118.882 116.254 2.628 RESID 67 (S): HA 4.704 4.704 4.766 -0.062 RESID 67 (S): CA 56.715 56.715 57.295 -0.580 RESID 67 (S): CB 63.624 63.624 63.742 -0.118 RESID 67 (S): H 8.060 8.060 7.825 0.235 RESID 68 (P): HA 4.400 4.400 4.650 -0.250 RESID 68 (P): C 176.925 176.925 176.728 0.197 RESID 68 (P): CA 63.748 63.748 62.535 1.214 RESID 68 (P): CB 32.005 32.005 32.364 -0.359 RESID 69 (S): N 114.930 114.930 118.293 -3.363 RESID 69 (S): HA 4.422 4.422 4.398 0.024 RESID 69 (S): C 175.617 175.617 176.312 -0.695 RESID 69 (S): CA 58.697 58.697 59.782 -1.085 RESID 69 (S): CB 63.804 63.804 63.596 0.208 RESID 69 (S): H 8.205 8.205 8.771 -0.566 RESID 70 (I): N 120.840 120.840 123.139 -2.299 RESID 70 (I): HA 3.992 3.992 4.139 -0.147 RESID 70 (I): C 177.524 177.524 176.724 0.800 RESID 70 (I): CA 64.335 64.335 62.305 2.030 RESID 70 (I): CB 37.460 37.460 38.089 -0.629 RESID 70 (I): H 8.283 8.283 8.379 -0.096 RESID 71 (G): N 107.823 107.823 107.981 -0.158 RESID 71 (G): C 175.296 175.296 175.968 -0.672 RESID 71 (G): CA 47.455 47.455 47.215 0.240 RESID 71 (G): H 8.557 8.557 8.896 -0.339 RESID 72 (E): N 120.835 120.835 120.953 -0.118 RESID 72 (E): HA 3.847 3.847 4.290 -0.443 RESID 72 (E): C 178.198 178.198 178.260 -0.062 RESID 72 (E): CA 60.117 60.117 58.385 1.732 RESID 72 (E): CB 29.393 29.393 29.744 -0.351 RESID 72 (E): H 7.922 7.922 7.777 0.145 RESID 73 (Y): N 117.375 117.375 122.417 -5.042 RESID 73 (Y): HA 4.162 4.162 4.240 -0.078 RESID 73 (Y): C 179.912 179.912 177.346 2.566 RESID 73 (Y): CA 62.155 62.155 61.293 0.862 RESID 73 (Y): CB 38.766 38.766 38.610 0.156 RESID 73 (Y): H 8.062 8.062 7.906 0.156 RESID 74 (L): N 121.493 121.493 118.954 2.539 RESID 74 (L): HA 4.049 4.049 3.729 0.320 RESID 74 (L): C 178.063 178.063 178.959 -0.896 RESID 74 (L): CA 58.495 58.495 57.656 0.839 RESID 74 (L): CB 41.847 41.847 41.880 -0.034 RESID 74 (L): H 8.552 8.552 8.670 -0.118 RESID 75 (L): N 120.375 120.375 120.929 -0.554 RESID 75 (L): HA 4.040 4.040 4.106 -0.066 RESID 75 (L): C 178.515 178.515 177.929 0.586 RESID 75 (L): CA 58.638 58.638 57.881 0.757 RESID 75 (L): CB 42.039 42.039 41.753 0.286 RESID 75 (L): H 8.276 8.276 7.472 0.804 RESID 76 (F): N 116.626 116.626 117.991 -1.365 RESID 76 (F): HA 4.079 4.079 4.066 0.013 RESID 76 (F): C 177.399 177.399 178.086 -0.687 RESID 76 (F): CA 61.734 61.734 62.299 -0.565 RESID 76 (F): CB 38.741 38.741 38.375 0.366 RESID 76 (F): H 8.454 8.454 8.386 0.068 RESID 77 (T): N 116.080 116.080 115.690 0.390 RESID 77 (T): HA 3.687 3.687 3.843 -0.156 RESID 77 (T): C 176.018 176.018 176.605 -0.587 RESID 77 (T): CA 68.640 68.640 67.042 1.598 RESID 77 (T): H 8.224 8.224 8.409 -0.185 RESID 78 (M): N 119.394 119.394 120.704 -1.310 RESID 78 (M): HA 4.129 4.129 4.002 0.127 RESID 78 (M): C 179.608 179.608 178.590 1.018 RESID 78 (M): CA 58.831 58.831 59.727 -0.896 RESID 78 (M): CB 31.590 31.590 32.434 -0.844 RESID 78 (M): H 8.372 8.372 7.462 0.910 RESID 79 (I): N 121.819 121.819 118.877 2.942 RESID 79 (I): HA 3.550 3.550 3.740 -0.190 RESID 79 (I): C 176.426 176.426 177.969 -1.543 RESID 79 (I): CA 65.876 65.876 63.361 2.515 RESID 79 (I): CB 37.673 37.673 36.588 1.085 RESID 79 (I): H 8.391 8.391 8.017 0.374 RESID 80 (F): N 119.916 119.916 121.541 -1.625 RESID 80 (F): HA 4.053 4.053 4.066 -0.012 RESID 80 (F): C 178.568 178.568 177.507 1.061 RESID 80 (F): CA 62.307 62.307 62.785 -0.478 RESID 80 (F): CB 38.774 38.774 39.325 -0.552 RESID 80 (F): H 8.479 8.479 8.213 0.266 RESID 81 (V): N 120.191 120.191 115.339 4.852 RESID 81 (V): HA 3.453 3.453 3.604 -0.151 RESID 81 (V): C 178.225 178.225 177.562 0.663 RESID 81 (V): CA 67.408 67.408 66.641 0.766 RESID 81 (V): CB 31.556 31.556 31.289 0.267 RESID 81 (V): H 8.928 8.928 8.664 0.264 RESID 82 (T): N 115.930 115.930 116.708 -0.778 RESID 82 (T): HA 3.636 3.636 3.916 -0.280 RESID 82 (T): C 176.420 176.420 176.185 0.235 RESID 82 (T): CA 68.570 68.570 67.183 1.387 RESID 82 (T): CB 68.202 68.202 68.785 -0.583 RESID 82 (T): H 7.969 7.969 7.278 0.691 RESID 83 (L): N 119.780 119.780 120.618 -0.838 RESID 83 (L): HA 3.847 3.847 3.940 -0.093 RESID 83 (L): C 178.214 178.214 178.158 0.056 RESID 83 (L): CA 58.237 58.237 57.087 1.150 RESID 83 (L): CB 41.791 41.791 41.431 0.360 RESID 83 (L): H 8.483 8.483 7.526 0.957 RESID 84 (S): N 114.559 114.559 116.077 -1.518 RESID 84 (S): HA 4.099 4.099 4.105 -0.006 RESID 84 (S): C 176.799 176.799 176.567 0.232 RESID 84 (S): CA 63.609 63.609 61.900 1.709 RESID 84 (S): CB 63.110 63.110 63.043 0.067 RESID 84 (S): H 8.023 8.023 7.662 0.361 RESID 85 (I): N 123.962 123.962 121.920 2.042 RESID 85 (I): HA 3.604 3.604 3.853 -0.249 RESID 85 (I): C 177.487 177.487 177.962 -0.475 RESID 85 (I): CA 65.759 65.759 64.885 0.874 RESID 85 (I): CB 37.887 37.887 37.916 -0.028 RESID 85 (I): H 8.054 8.054 7.669 0.385 RESID 86 (V): N 118.744 118.744 120.570 -1.826 RESID 86 (V): HA 3.519 3.519 3.743 -0.224 RESID 86 (V): C 177.557 177.557 177.527 0.030 RESID 86 (V): CA 67.535 67.535 66.446 1.089 RESID 86 (V): CB 31.466 31.466 31.835 -0.369 RESID 86 (V): H 8.158 8.158 7.304 0.854 RESID 87 (I): N 117.206 117.206 119.370 -2.164 RESID 87 (I): HA 3.604 3.604 3.775 -0.171 RESID 87 (I): C 177.283 177.283 178.368 -1.085 RESID 87 (I): CA 65.676 65.676 63.479 2.197 RESID 87 (I): CB 37.589 37.589 36.510 1.079 RESID 87 (I): H 8.459 8.459 8.234 0.225 RESID 88 (T): N 116.158 116.158 117.202 -1.044 RESID 88 (T): HA 3.672 3.672 4.278 -0.606 RESID 88 (T): C 175.485 175.485 176.637 -1.152 RESID 88 (T): CA 68.549 68.549 67.244 1.305 RESID 88 (T): CB 68.127 68.127 68.713 -0.586 RESID 88 (T): H 7.776 7.776 8.304 -0.528 RESID 89 (V): N 117.985 117.985 121.036 -3.051 RESID 89 (V): HA 3.543 3.543 3.828 -0.285 RESID 89 (V): C 177.393 177.393 176.734 0.659 RESID 89 (V): CA 66.590 66.590 65.433 1.157 RESID 89 (V): CB 31.778 31.778 31.837 -0.059 RESID 89 (V): H 8.206 8.206 7.652 0.554 RESID 90 (F): N 116.709 116.709 120.008 -3.299 RESID 90 (F): HA 4.378 4.378 4.286 0.092 RESID 90 (F): C 177.305 177.305 177.564 -0.259 RESID 90 (F): CA 61.119 61.119 61.128 -0.009 RESID 90 (F): CB 39.385 39.385 38.444 0.941 RESID 90 (F): H 7.956 7.956 7.752 0.204 RESID 91 (V): N 116.565 116.565 119.772 -3.207 RESID 91 (V): HA 3.835 3.835 3.740 0.095 RESID 91 (V): C 176.927 176.927 176.857 0.070 RESID 91 (V): CA 65.347 65.347 66.136 -0.789 RESID 91 (V): CB 31.867 31.867 31.667 0.200 RESID 91 (V): H 8.239 8.239 7.729 0.510 RESID 92 (L): N 117.443 117.443 116.504 0.939 RESID 92 (L): HA 4.194 4.194 4.197 -0.003 RESID 92 (L): C 177.180 177.180 177.792 -0.612 RESID 92 (L): CA 56.184 56.184 56.362 -0.178 RESID 92 (L): CB 41.944 41.944 42.365 -0.421 RESID 92 (L): H 7.967 7.967 7.596 0.371 RESID 93 (N): N 116.705 116.705 116.918 -0.213 RESID 93 (N): HA 4.647 4.647 4.431 0.216 RESID 93 (N): C 175.129 175.129 176.298 -1.169 RESID 93 (N): CA 53.854 53.854 55.249 -1.395 RESID 93 (N): CB 39.395 39.395 38.445 0.950 RESID 93 (N): H 7.683 7.683 7.657 0.026 RESID 94 (V): N 118.224 118.224 120.465 -2.241 RESID 94 (V): HA 3.961 3.961 3.631 0.330 RESID 94 (V): C 175.600 175.600 175.654 -0.054 RESID 94 (V): CA 62.825 62.825 63.073 -0.248 RESID 94 (V): CB 32.214 32.214 32.651 -0.437 RESID 94 (V): H 7.627 7.627 7.641 -0.014 RESID 95 (H): N 120.999 120.999 123.076 -2.077 RESID 95 (H): HA 4.593 4.593 4.627 -0.034 RESID 95 (H): C 174.146 174.146 175.177 -1.031 RESID 95 (H): CA 55.666 55.666 57.104 -1.438 RESID 95 (H): CB 29.736 29.736 30.157 -0.420 RESID 95 (H): H 8.263 8.263 8.152 0.111 RESID 96 (H): N 122.740 122.740 124.915 -2.175 RESID 96 (H): HA 4.633 4.633 4.494 0.139 RESID 96 (H): CA 55.895 55.895 56.470 -0.575 RESID 96 (H): CB 29.750 29.750 31.033 -1.283 RESID 96 (H): H 8.298 8.298 8.570 -0.272 RESID 97 (R): N 118.503 118.503 120.229 -1.726 RESID 97 (R): HA 4.312 4.312 4.144 0.168 RESID 97 (R): C 175.776 175.776 174.734 1.042 RESID 97 (R): CA 56.225 56.225 56.121 0.104 RESID 97 (R): CB 30.912 30.912 28.292 2.620 RESID 97 (R): H 8.250 8.250 8.439 -0.189 RESID 98 (S): N 118.482 118.482 117.397 1.085 RESID 98 (S): HA 4.722 4.722 4.752 -0.030 RESID 98 (S): CA 56.547 56.547 56.903 -0.355 RESID 98 (S): CB 63.624 63.624 64.060 -0.436 RESID 98 (S): H 8.254 8.254 8.309 -0.055 RESID 99 (P): HA 4.403 4.403 4.427 -0.024 RESID 99 (P): C 176.899 176.899 176.893 0.006 RESID 99 (P): CA 63.701 63.701 64.461 -0.760 RESID 99 (P): CB 31.949 31.949 32.125 -0.176 RESID 100 (E): N 120.187 120.187 115.391 4.796 RESID 100 (E): HA 4.288 4.288 4.329 -0.041 RESID 100 (E): C 176.593 176.593 175.375 1.218 RESID 100 (E): CA 56.722 56.722 56.685 0.037 RESID 100 (E): CB 29.999 29.999 30.177 -0.178 RESID 100 (E): H 8.401 8.401 8.308 0.093 RESID 101 (T): N 113.968 113.968 112.879 1.089 RESID 101 (T): HA 4.286 4.286 4.288 -0.002 RESID 101 (T): C 174.525 174.525 173.110 1.415 RESID 101 (T): CA 61.956 61.956 60.768 1.188 RESID 101 (T): CB 69.697 69.697 70.356 -0.659 RESID 101 (T): H 7.945 7.945 7.707 0.238 RESID 102 (H): N 120.322 120.322 118.486 1.836 RESID 102 (H): HA 4.741 4.741 4.866 -0.125 RESID 102 (H): C 174.783 174.783 174.561 0.222 RESID 102 (H): CA 55.701 55.701 55.526 0.175 RESID 102 (H): CB 29.093 29.093 29.597 -0.504 RESID 102 (H): H 8.455 8.455 8.338 0.117 RESID 103 (T): N 114.282 114.282 116.504 -2.222 RESID 103 (T): HA 4.352 4.352 4.288 0.064 RESID 103 (T): C 175.104 175.104 174.681 0.423 RESID 103 (T): CA 62.057 62.057 62.219 -0.162 RESID 103 (T): CB 69.966 69.966 69.704 0.262 RESID 103 (T): H 8.069 8.069 8.540 -0.471 RESID 104 (G): N 111.159 111.159 111.202 -0.043 RESID 104 (G): C 174.776 174.776 174.834 -0.058 RESID 104 (G): CA 45.588 45.588 44.649 0.939 RESID 104 (G): H 8.393 8.393 8.395 -0.002 RESID 105 (G): N 108.657 108.657 107.956 0.701 RESID 105 (G): C 174.957 174.957 174.820 0.137 RESID 105 (G): CA 45.612 45.612 45.138 0.474 RESID 105 (G): H 8.275 8.275 8.091 0.184 RESID 106 (G): N 108.870 108.870 112.964 -4.094 RESID 106 (G): C 174.877 174.877 173.342 1.535 RESID 106 (G): CA 45.665 45.665 44.703 0.962 RESID 106 (G): H 8.357 8.357 8.038 0.319 RESID 107 (G): N 108.476 108.476 108.378 0.098 RESID 107 (G): C 174.877 174.877 174.957 -0.080 RESID 107 (G): CA 45.696 45.696 45.200 0.496 RESID 107 (G): H 8.330 8.330 8.175 0.155 RESID 108 (G): N 108.486 108.486 112.389 -3.903 RESID 108 (G): C 175.345 175.345 175.362 -0.017 RESID 108 (G): CA 45.763 45.763 45.281 0.482 RESID 108 (G): H 8.328 8.328 8.380 -0.052 RESID 109 (I): N 120.433 120.433 119.529 0.904 RESID 109 (I): HA 3.968 3.968 3.968 0.000 RESID 109 (I): C 176.127 176.127 176.727 -0.600 RESID 109 (I): CA 62.735 62.735 63.333 -0.598 RESID 109 (I): CB 38.125 38.125 37.975 0.150 RESID 109 (I): H 8.192 8.192 8.145 0.047 RESID 110 (D): N 121.148 121.148 120.928 0.220 RESID 110 (D): HA 4.306 4.306 4.723 -0.417 RESID 110 (D): C 177.651 177.651 178.319 -0.668 RESID 110 (D): CA 56.776 56.776 57.948 -1.172 RESID 110 (D): CB 41.097 41.097 40.383 0.715 RESID 110 (D): H 8.427 8.427 8.617 -0.190 RESID 111 (R): N 119.228 119.228 119.691 -0.463 RESID 111 (R): HA 3.996 3.996 4.303 -0.307 RESID 111 (R): C 177.786 177.786 179.002 -1.216 RESID 111 (R): CA 58.942 58.942 58.945 -0.003 RESID 111 (R): CB 30.196 30.196 29.943 0.253 RESID 111 (R): H 7.850 7.850 8.505 -0.655 RESID 112 (I): N 118.000 118.000 119.559 -1.559 RESID 112 (I): HA 3.813 3.813 4.126 -0.313 RESID 112 (I): C 177.496 177.496 177.885 -0.389 RESID 112 (I): CA 64.812 64.812 62.201 2.611 RESID 112 (I): CB 37.727 37.727 36.901 0.827 RESID 112 (I): H 7.764 7.764 7.745 0.019 RESID 113 (F): N 118.367 118.367 122.067 -3.700 RESID 113 (F): HA 4.255 4.255 4.269 -0.014 RESID 113 (F): C 177.218 177.218 177.340 -0.122 RESID 113 (F): CA 61.433 61.433 62.321 -0.888 RESID 113 (F): CB 38.807 38.807 39.194 -0.387 RESID 113 (F): H 7.963 7.963 7.865 0.098 RESID 114 (L): N 118.921 118.921 117.902 1.019 RESID 114 (L): HA 3.997 3.997 3.944 0.053 RESID 114 (L): C 178.297 178.297 178.382 -0.085 RESID 114 (L): CA 58.611 58.611 58.319 0.292 RESID 114 (L): CB 41.952 41.952 41.280 0.672 RESID 114 (L): H 7.939 7.939 8.015 -0.076 RESID 115 (W): N 117.464 117.464 119.501 -2.037 RESID 115 (W): HA 4.374 4.374 4.387 -0.013 RESID 115 (W): C 178.572 178.572 178.262 0.310 RESID 115 (W): CA 60.922 60.922 59.804 1.118 RESID 115 (W): CB 28.507 28.507 29.783 -1.276 RESID 115 (W): H 7.969 7.969 7.631 0.338 RESID 116 (M): N 117.069 117.069 118.906 -1.837 RESID 116 (M): HA 4.065 4.065 4.225 -0.160 RESID 116 (M): C 177.425 177.425 178.188 -0.763 RESID 116 (M): CA 59.289 59.289 59.100 0.189 RESID 116 (M): CB 31.692 31.692 32.522 -0.830 RESID 116 (M): H 8.465 8.465 7.717 0.748 RESID 117 (F): N 118.755 118.755 118.227 0.528 RESID 117 (F): HA 4.099 4.099 4.075 0.024 RESID 117 (F): C 177.965 177.965 178.170 -0.205 RESID 117 (F): CA 61.708 61.708 62.246 -0.538 RESID 117 (F): CB 39.185 39.185 38.300 0.885 RESID 117 (F): H 8.418 8.418 7.844 0.574 RESID 118 (I): N 119.133 119.133 115.241 3.892 RESID 118 (I): HA 3.344 3.344 3.907 -0.563 RESID 118 (I): C 177.244 177.244 177.454 -0.210 RESID 118 (I): CA 65.825 65.825 64.054 1.771 RESID 118 (I): CB 37.548 37.548 37.839 -0.291 RESID 118 (I): H 8.266 8.266 7.664 0.602 RESID 119 (I): N 118.846 118.846 121.483 -2.637 RESID 119 (I): HA 3.572 3.572 3.887 -0.315 RESID 119 (I): C 177.523 177.523 177.566 -0.043 RESID 119 (I): CA 65.889 65.889 65.173 0.716 RESID 119 (I): CB 37.564 37.564 38.277 -0.713 RESID 119 (I): H 8.308 8.308 7.297 1.011 RESID 120 (V): N 119.228 119.228 116.978 2.250 RESID 120 (V): HA 3.508 3.508 3.733 -0.225 RESID 120 (V): C 177.651 177.651 177.555 0.096 RESID 120 (V): CA 67.601 67.601 65.750 1.851 RESID 120 (V): CB 31.406 31.406 31.301 0.105 RESID 120 (V): H 8.399 8.399 7.928 0.471 RESID 121 (C): N 117.151 117.151 119.392 -2.241 RESID 121 (C): HA 3.903 3.903 4.068 -0.165 RESID 121 (C): C 177.719 177.719 177.124 0.595 RESID 121 (C): CA 64.298 64.298 63.954 0.344 RESID 121 (C): CB 26.677 26.677 27.168 -0.491 RESID 121 (C): H 8.008 8.008 7.513 0.495 RESID 122 (L): N 121.402 121.402 120.548 0.854 RESID 122 (L): HA 3.983 3.983 4.177 -0.194 RESID 122 (L): C 178.282 178.282 178.823 -0.541 RESID 122 (L): CA 58.545 58.545 57.873 0.672 RESID 122 (L): CB 41.966 41.966 41.408 0.558 RESID 122 (L): H 8.417 8.417 7.600 0.817 RESID 123 (L): N 118.543 118.543 119.925 -1.382 RESID 123 (L): HA 3.920 3.920 4.002 -0.082 RESID 123 (L): C 179.028 179.028 178.767 0.261 RESID 123 (L): CA 58.117 58.117 58.498 -0.381 RESID 123 (L): CB 42.056 42.056 40.967 1.089 RESID 123 (L): H 8.590 8.590 7.723 0.867 RESID 124 (G): N 104.896 104.896 105.171 -0.275 RESID 124 (G): C 173.932 173.932 176.054 -2.122 RESID 124 (G): CA 47.227 47.227 47.408 -0.181 RESID 124 (G): H 8.601 8.601 8.305 0.296 RESID 125 (T): N 115.403 115.403 119.446 -4.043 RESID 125 (T): HA 3.686 3.686 3.794 -0.108 RESID 125 (T): C 176.407 176.407 176.791 -0.384 RESID 125 (T): CA 67.565 67.565 66.878 0.687 RESID 125 (T): CB 68.143 68.143 68.669 -0.526 RESID 125 (T): H 7.734 7.734 7.392 0.342 RESID 126 (V): N 119.056 119.056 120.993 -1.937 RESID 126 (V): HA 3.539 3.539 3.798 -0.259 RESID 126 (V): C 177.628 177.628 178.306 -0.678 RESID 126 (V): CA 66.601 66.601 66.462 0.139 RESID 126 (V): CB 31.494 31.494 31.265 0.229 RESID 126 (V): H 8.015 8.015 7.982 0.033 RESID 127 (G): N 104.644 104.644 107.631 -2.987 RESID 127 (G): C 173.933 173.933 175.636 -1.703 RESID 127 (G): CA 47.281 47.281 47.166 0.115 RESID 127 (G): H 8.248 8.248 8.451 -0.203 RESID 128 (L): N 117.354 117.354 120.544 -3.190 RESID 128 (L): HA 4.012 4.012 3.969 0.043 RESID 128 (L): C 177.443 177.443 177.393 0.050 RESID 128 (L): CA 56.626 56.626 56.999 -0.373 RESID 128 (L): CB 42.260 42.260 41.389 0.871 RESID 128 (L): H 7.568 7.568 7.922 -0.354 RESID 129 (F): N 113.971 113.971 115.835 -1.864 RESID 129 (F): HA 4.458 4.458 4.357 0.101 RESID 129 (F): C 176.216 176.216 176.417 -0.201 RESID 129 (F): CA 58.385 58.385 60.193 -1.808 RESID 129 (F): CB 39.719 39.719 39.936 -0.217 RESID 129 (F): H 7.639 7.639 7.237 0.402 RESID 130 (L): N 117.752 117.752 118.896 -1.144 RESID 130 (L): HA 4.433 4.433 4.849 -0.416 RESID 130 (L): CA 54.156 54.156 52.398 1.758 RESID 130 (L): H 8.099 8.099 7.775 0.324 RESID 131 (P): HA 4.450 4.450 4.742 -0.292 RESID 131 (P): CA 63.899 63.899 61.577 2.322 RESID 132 (P): HA 4.262 4.262 4.380 -0.118 RESID 132 (P): C 177.616 177.616 176.565 1.051 RESID 132 (P): CA 64.980 64.980 63.695 1.285 RESID 132 (P): CB 31.625 31.625 32.120 -0.495 RESID 133 (W): N 115.508 115.508 120.569 -5.061 RESID 133 (W): HA 4.592 4.592 4.398 0.194 RESID 133 (W): C 176.842 176.842 175.865 0.977 RESID 133 (W): CA 57.283 57.283 57.639 -0.355 RESID 133 (W): CB 28.596 28.596 28.234 0.362 RESID 133 (W): H 7.311 7.311 8.252 -0.941 RESID 134 (L): N 119.570 119.570 118.851 0.719 RESID 134 (L): HA 4.177 4.177 3.943 0.234 RESID 134 (L): C 175.768 175.768 176.613 -0.845 RESID 134 (L): CA 55.621 55.621 55.175 0.446 RESID 134 (L): CB 42.648 42.648 40.539 2.109 RESID 134 (L): H 7.453 7.453 8.288 -0.835 RESID 135 (A): N 119.004 119.004 122.239 -3.235 RESID 135 (A): HA 4.223 4.223 4.181 0.042 RESID 135 (A): C 177.170 177.170 179.123 -1.953 RESID 135 (A): CA 52.456 52.456 54.112 -1.656 RESID 135 (A): CB 19.736 19.736 18.888 0.848 RESID 135 (A): H 7.541 7.541 8.196 -0.655 RESID 136 (G): N 105.879 105.879 107.799 -1.920 RESID 136 (G): C 173.042 173.042 175.348 -2.306 RESID 136 (G): CA 45.693 45.693 45.947 -0.254 RESID 136 (G): H 7.846 7.846 8.753 -0.907 N HA C CA CB H RESID 6 (L): -0.370 0.056 ----- 3.295 -0.512 0.264 RESID 7 (P): ----- -0.257 0.743 2.606 -0.839 ----- RESID 8 (L): 1.662 -0.151 -0.446 0.772 0.604 -0.327 RESID 9 (F): -0.965 0.021 0.462 -0.069 0.455 0.002 RESID 10 (Y): -0.031 0.216 -0.253 0.617 0.707 0.241 RESID 11 (T): -1.644 -0.070 -0.697 0.549 -0.555 0.328 RESID 12 (I): -0.682 -0.189 -1.688 1.509 1.141 0.188 RESID 13 (N): -4.432 -0.144 -1.962 0.363 0.710 0.227 RESID 14 (L): -3.961 0.263 -0.453 -0.108 -0.541 -0.210 RESID 15 (I): -1.862 -0.041 ----- 3.136 -0.587 0.489 RESID 17 (P): ----- -0.279 -1.179 1.303 0.021 ----- RESID 18 (C): -4.156 -0.126 0.726 1.900 0.436 -0.013 RESID 19 (L): 2.847 -0.165 -0.420 1.262 0.405 1.210 RESID 20 (L): -1.375 0.078 -0.797 0.514 -0.152 0.895 RESID 21 (I): 3.542 -0.163 0.118 1.227 0.641 0.063 RESID 22 (S): -1.719 -0.203 0.245 2.269 -0.325 0.717 RESID 23 (C): -1.932 -0.052 0.869 0.915 -0.327 -0.406 RESID 24 (L): -2.707 0.154 -0.551 -0.053 -0.004 0.528 RESID 25 (T): 1.228 -0.303 -1.140 2.174 ----- 0.348 RESID 26 (V): -2.410 -0.313 -0.287 1.351 0.716 0.520 RESID 27 (L): -2.687 0.049 -1.149 0.546 1.286 -0.434 RESID 28 (V): -3.848 -0.210 -1.271 -0.361 0.422 0.275 RESID 29 (F): -2.338 0.086 0.011 -0.034 0.893 0.082 RESID 30 (Y): -3.009 -0.054 -0.463 -0.496 -0.837 0.445 RESID 31 (L): -1.344 -0.409 ----- 2.936 -0.819 -0.212 RESID 34 (E): ----- ----- 0.784 1.788 ----- ----- RESID 35 (C): -5.168 0.055 -1.755 -1.083 0.550 -0.804 RESID 36 (G): 0.554 ----- -1.047 -0.756 ----- -0.289 RESID 37 (E): 0.525 -0.007 -1.680 -1.413 0.236 -0.132 RESID 38 (K): 4.257 0.067 -1.301 -0.601 -0.219 0.748 RESID 39 (I): -2.924 -0.219 -1.087 1.212 ----- 0.361 RESID 40 (T): 1.014 -0.118 -0.596 0.683 ----- 0.751 RESID 41 (L): -0.254 -0.106 0.814 0.293 0.130 0.662 RESID 42 (C): 0.777 -0.111 -0.369 0.999 0.350 0.564 RESID 43 (I): -1.652 -0.106 -0.337 0.305 0.194 0.877 RESID 44 (S): -0.396 -0.183 0.284 1.753 ----- 0.587 RESID 45 (V): 4.989 -0.214 -0.449 1.415 0.413 0.471 RESID 46 (L): -1.745 -0.146 1.545 0.587 0.134 0.637 RESID 47 (L): 0.743 0.163 -0.885 0.046 0.389 1.022 RESID 48 (S): 0.861 -0.235 -1.036 1.717 -0.103 0.412 RESID 49 (L): -2.611 0.031 -0.456 -0.315 -0.295 0.294 RESID 50 (T): 1.032 -0.368 -0.938 1.996 ----- -0.080 RESID 51 (V): -3.089 -0.219 -0.090 0.928 -0.429 0.707 RESID 52 (F): -0.887 -0.159 -0.504 0.557 -0.182 -0.398 RESID 53 (L): -4.170 -0.275 1.333 -0.345 0.330 0.534 RESID 54 (L): 0.825 0.049 -0.184 0.168 0.126 0.780 RESID 55 (L): -0.027 0.213 -0.055 0.321 1.257 0.788 RESID 56 (I): 1.152 -0.237 -1.017 0.440 0.454 0.450 RESID 57 (T): -0.027 -0.219 -0.260 0.479 0.180 -0.150 RESID 58 (E): -4.145 0.019 -1.163 -0.964 -0.949 -0.315 RESID 59 (I): 0.912 -0.001 -0.690 0.225 -0.080 0.223 RESID 60 (I): 1.258 0.432 ----- -1.780 2.089 0.065 RESID 61 (P): ----- -0.065 0.970 -0.428 -0.658 ----- RESID 62 (S): 2.614 -0.240 1.574 1.064 -0.808 0.209 RESID 63 (T): -3.400 -0.247 -0.215 0.185 0.503 -0.453 RESID 64 (S): 0.565 -0.155 0.507 1.069 -0.266 0.307 RESID 65 (S): 0.926 0.108 -0.581 -0.093 0.795 0.020 RESID 66 (V): 4.394 -0.148 -0.676 -1.308 0.317 -0.180 RESID 67 (S): 2.628 -0.062 ----- -0.580 -0.118 0.235 RESID 68 (P): ----- -0.250 0.197 1.214 -0.359 ----- RESID 69 (S): -3.363 0.024 -0.695 -1.085 0.208 -0.566 RESID 70 (I): -2.299 -0.147 0.800 2.030 -0.629 -0.096 RESID 71 (G): -0.158 ----- -0.672 0.240 ----- -0.339 RESID 72 (E): -0.118 -0.443 -0.062 1.732 -0.351 0.145 RESID 73 (Y): -5.042 -0.078 2.566 0.862 0.156 0.156 RESID 74 (L): 2.539 0.320 -0.896 0.839 -0.034 -0.118 RESID 75 (L): -0.554 -0.066 0.586 0.757 0.286 0.804 RESID 76 (F): -1.365 0.013 -0.687 -0.565 0.366 0.068 RESID 77 (T): 0.390 -0.156 -0.587 1.598 ----- -0.185 RESID 78 (M): -1.310 0.127 1.018 -0.896 -0.844 0.910 RESID 79 (I): 2.942 -0.190 -1.543 2.515 1.085 0.374 RESID 80 (F): -1.625 -0.012 1.061 -0.478 -0.552 0.266 RESID 81 (V): 4.852 -0.151 0.663 0.766 0.267 0.264 RESID 82 (T): -0.778 -0.280 0.235 1.387 -0.583 0.691 RESID 83 (L): -0.838 -0.093 0.056 1.150 0.360 0.957 RESID 84 (S): -1.518 -0.006 0.232 1.709 0.067 0.361 RESID 85 (I): 2.042 -0.249 -0.475 0.874 -0.028 0.385 RESID 86 (V): -1.826 -0.224 0.030 1.089 -0.369 0.854 RESID 87 (I): -2.164 -0.171 -1.085 2.197 1.079 0.225 RESID 88 (T): -1.044 -0.606 -1.152 1.305 -0.586 -0.528 RESID 89 (V): -3.051 -0.285 0.659 1.157 -0.059 0.554 RESID 90 (F): -3.299 0.092 -0.259 -0.009 0.941 0.204 RESID 91 (V): -3.207 0.095 0.070 -0.789 0.200 0.510 RESID 92 (L): 0.939 -0.003 -0.612 -0.178 -0.421 0.371 RESID 93 (N): -0.213 0.216 -1.169 -1.395 0.950 0.026 RESID 94 (V): -2.241 0.330 -0.054 -0.248 -0.437 -0.014 RESID 95 (H): -2.077 -0.034 -1.031 -1.438 -0.420 0.111 RESID 96 (H): -2.175 0.139 ----- -0.575 -1.283 -0.272 RESID 97 (R): -1.726 0.168 1.042 0.104 2.620 -0.189 RESID 98 (S): 1.085 -0.030 ----- -0.355 -0.436 -0.055 RESID 99 (P): ----- -0.024 0.006 -0.760 -0.176 ----- RESID 100 (E): 4.796 -0.041 1.218 0.037 -0.178 0.093 RESID 101 (T): 1.089 -0.002 1.415 1.188 -0.659 0.238 RESID 102 (H): 1.836 -0.125 0.222 0.175 -0.504 0.117 RESID 103 (T): -2.222 0.064 0.423 -0.162 0.262 -0.471 RESID 104 (G): -0.043 ----- -0.058 0.939 ----- -0.002 RESID 105 (G): 0.701 ----- 0.137 0.474 ----- 0.184 RESID 106 (G): -4.094 ----- 1.535 0.962 ----- 0.319 RESID 107 (G): 0.098 ----- -0.080 0.496 ----- 0.155 RESID 108 (G): -3.903 ----- -0.017 0.482 ----- -0.052 RESID 109 (I): 0.904 0.000 -0.600 -0.598 0.150 0.047 RESID 110 (D): 0.220 -0.417 -0.668 -1.172 0.715 -0.190 RESID 111 (R): -0.463 -0.307 -1.216 -0.003 0.253 -0.655 RESID 112 (I): -1.559 -0.313 -0.389 2.611 0.827 0.019 RESID 113 (F): -3.700 -0.014 -0.122 -0.888 -0.387 0.098 RESID 114 (L): 1.019 0.053 -0.085 0.292 0.672 -0.076 RESID 115 (W): -2.037 -0.013 0.310 1.118 -1.276 0.338 RESID 116 (M): -1.837 -0.160 -0.763 0.189 -0.830 0.748 RESID 117 (F): 0.528 0.024 -0.205 -0.538 0.885 0.574 RESID 118 (I): 3.892 -0.563 -0.210 1.771 -0.291 0.602 RESID 119 (I): -2.637 -0.315 -0.043 0.716 -0.713 1.011 RESID 120 (V): 2.250 -0.225 0.096 1.851 0.105 0.471 RESID 121 (C): -2.241 -0.165 0.595 0.344 -0.491 0.495 RESID 122 (L): 0.854 -0.194 -0.541 0.672 0.558 0.817 RESID 123 (L): -1.382 -0.082 0.261 -0.381 1.089 0.867 RESID 124 (G): -0.275 ----- -2.122 -0.181 ----- 0.296 RESID 125 (T): -4.043 -0.108 -0.384 0.687 -0.526 0.342 RESID 126 (V): -1.937 -0.259 -0.678 0.139 0.229 0.033 RESID 127 (G): -2.987 ----- -1.703 0.115 ----- -0.203 RESID 128 (L): -3.190 0.043 0.050 -0.373 0.871 -0.354 RESID 129 (F): -1.864 0.101 -0.201 -1.808 -0.217 0.402 RESID 130 (L): -1.144 -0.416 ----- 1.758 ----- 0.324 RESID 131 (P): ----- -0.292 ----- 2.322 ----- ----- RESID 132 (P): ----- -0.118 1.051 1.285 -0.495 ----- RESID 133 (W): -5.061 0.194 0.977 -0.355 0.362 -0.941 RESID 134 (L): 0.719 0.234 -0.845 0.446 2.109 -0.835 RESID 135 (A): -3.235 0.042 -1.953 -1.656 0.848 -0.655 RESID 136 (G): -1.920 ----- -2.306 -0.254 ----- -0.907 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 121 Average Difference: 0.745 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 130 Average Difference: 0.069 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 120 Average Difference: 0.215 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 129 Average Difference: -0.500 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.695 ppm Count: 110 Average Difference: -0.115 +/- 0.689 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 121 Average Difference: -0.188 +/- 0.448 ppm