For BMRB entry 19681: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.170 0.504 RESID 3 (H): C 173.984 173.984 174.849 -0.865 RESID 3 (H): CA 55.399 55.399 57.309 -1.910 RESID 3 (H): CB 29.078 29.078 29.568 -0.490 RESID 4 (M): N 122.806 122.806 118.032 4.774 RESID 4 (M): HA 4.485 4.485 4.240 0.245 RESID 4 (M): C 175.849 175.849 175.292 0.557 RESID 4 (M): CA 55.353 55.353 56.564 -1.211 RESID 4 (M): CB 33.158 33.158 32.128 1.030 RESID 4 (M): H 8.424 8.424 8.809 -0.385 RESID 5 (V): N 122.038 122.038 119.869 2.169 RESID 5 (V): HA 4.075 4.075 4.127 -0.052 RESID 5 (V): C 176.576 176.576 176.832 -0.256 RESID 5 (V): CA 62.630 62.630 62.688 -0.058 RESID 5 (V): CB 32.769 32.769 32.078 0.691 RESID 5 (V): H 8.226 8.226 7.805 0.421 RESID 6 (G): N 112.836 112.836 110.360 2.476 RESID 6 (G): C 173.893 173.893 173.980 -0.087 RESID 6 (G): CA 45.246 45.246 45.062 0.184 RESID 6 (G): H 8.502 8.502 8.005 0.497 RESID 7 (Q): N 119.793 119.793 119.981 -0.188 RESID 7 (Q): C 175.757 175.757 176.430 -0.673 RESID 7 (Q): CA 55.645 55.645 56.331 -0.686 RESID 7 (Q): CB 29.790 29.790 29.079 0.711 RESID 7 (Q): H 8.116 8.116 8.012 0.104 RESID 8 (R): N 122.587 122.587 121.794 0.793 RESID 8 (R): HA 4.313 4.313 4.137 0.176 RESID 8 (R): C 175.932 175.932 175.527 0.405 RESID 8 (R): CA 56.069 56.069 56.522 -0.453 RESID 8 (R): CB 30.942 30.942 27.723 3.219 RESID 8 (R): H 8.398 8.398 8.599 -0.201 RESID 9 (E): N 123.302 123.302 122.482 0.820 RESID 9 (E): C 174.195 174.195 175.063 -0.868 RESID 9 (E): CA 54.026 54.026 55.182 -1.156 RESID 9 (E): CB 29.231 29.231 29.710 -0.479 RESID 9 (E): H 8.391 8.391 8.308 0.083 RESID 12 (P): HA 4.419 4.419 4.552 -0.133 RESID 12 (P): C 176.901 176.901 176.234 0.667 RESID 12 (P): CA 63.035 63.035 62.808 0.227 RESID 12 (P): CB 32.013 32.013 31.965 0.048 RESID 13 (V): N 120.126 120.126 118.014 2.112 RESID 13 (V): HA 4.045 4.045 4.072 -0.027 RESID 13 (V): C 176.109 176.109 175.659 0.450 RESID 13 (V): CA 62.376 62.376 62.375 0.001 RESID 13 (V): CB 32.756 32.756 32.366 0.390 RESID 13 (V): H 8.122 8.122 8.152 -0.030 RESID 14 (E): N 124.120 124.120 124.559 -0.439 RESID 14 (E): HA 4.318 4.318 4.361 -0.043 RESID 14 (E): C 175.866 175.866 174.813 1.053 RESID 14 (E): CA 55.975 55.975 55.686 0.289 RESID 14 (E): CB 29.928 29.928 31.702 -1.774 RESID 14 (E): H 8.363 8.363 8.524 -0.161 RESID 15 (E): HA 4.306 4.306 4.397 -0.091 RESID 15 (E): C 175.899 175.899 176.180 -0.281 RESID 15 (E): CA 56.101 56.101 55.916 0.185 RESID 15 (E): CB 29.999 29.999 30.710 -0.711 RESID 16 (V): N 122.468 122.468 124.410 -1.942 RESID 16 (V): HA 4.057 4.057 3.889 0.168 RESID 16 (V): C 175.740 175.740 176.370 -0.630 RESID 16 (V): CA 62.320 62.320 63.609 -1.289 RESID 16 (V): CB 32.687 32.687 31.546 1.141 RESID 16 (V): H 8.176 8.176 8.494 -0.318 RESID 17 (K): N 126.968 126.968 127.620 -0.652 RESID 17 (K): HA 4.597 4.597 4.440 0.157 RESID 17 (K): C 174.199 174.199 176.399 -2.200 RESID 17 (K): CA 53.895 53.895 58.614 -4.719 RESID 17 (K): CB 32.620 32.620 31.131 1.490 RESID 17 (K): H 8.369 8.369 8.377 -0.008 RESID 23 (P): HA 4.382 4.382 4.379 0.003 RESID 23 (P): C 176.407 176.407 176.011 0.396 RESID 23 (P): CA 63.038 63.038 62.688 0.349 RESID 23 (P): CB 32.117 32.117 32.467 -0.350 RESID 24 (A): N 124.440 124.440 124.748 -0.308 RESID 24 (A): HA 4.278 4.278 4.252 0.026 RESID 24 (A): C 177.471 177.471 177.738 -0.267 RESID 24 (A): CA 52.324 52.324 52.247 0.077 RESID 24 (A): CB 19.340 19.340 18.815 0.525 RESID 24 (A): H 8.345 8.345 8.231 0.114 RESID 25 (E): N 120.662 120.662 125.545 -4.883 RESID 25 (E): HA 4.612 4.612 4.346 0.266 RESID 25 (E): C 174.313 174.313 174.501 -0.188 RESID 25 (E): CA 53.742 53.742 54.875 -1.133 RESID 25 (E): CB 29.088 29.088 29.684 -0.596 RESID 25 (E): H 8.219 8.219 8.463 -0.244 RESID 29 (P): HA 4.419 4.419 4.461 -0.042 RESID 29 (P): CA 62.995 62.995 63.868 -0.873 RESID 29 (P): CB 32.062 32.062 31.930 0.132 RESID 30 (V): N 121.551 121.551 117.956 3.595 RESID 30 (V): CA 59.806 59.806 59.828 -0.022 RESID 30 (V): CB 32.511 32.511 33.016 -0.505 RESID 30 (V): H 8.161 8.161 7.859 0.302 RESID 31 (P): C 176.894 176.894 176.023 0.871 RESID 32 (T): N 115.226 115.226 112.543 2.683 RESID 32 (T): HA 4.276 4.276 4.379 -0.103 RESID 32 (T): C 174.345 174.345 173.898 0.447 RESID 32 (T): CA 61.925 61.925 61.231 0.694 RESID 32 (T): CB 69.930 69.930 69.836 0.094 RESID 32 (T): H 8.184 8.184 7.567 0.617 RESID 33 (V): N 123.624 123.624 122.967 0.657 RESID 33 (V): C 174.291 174.291 174.166 0.125 RESID 33 (V): CA 59.600 59.600 59.092 0.508 RESID 33 (V): CB 32.697 32.697 33.240 -0.543 RESID 33 (V): H 8.097 8.097 8.112 -0.015 RESID 34 (P): HA 4.425 4.425 4.527 -0.102 RESID 34 (P): C 176.745 176.745 175.598 1.147 RESID 34 (P): CA 63.203 63.203 63.126 0.077 RESID 34 (P): CB 32.217 32.217 32.206 0.011 RESID 35 (S): N 116.407 116.407 117.147 -0.740 RESID 35 (S): HA 4.427 4.427 4.618 -0.191 RESID 35 (S): C 174.178 174.178 173.105 1.073 RESID 35 (S): CA 58.196 58.196 58.384 -0.188 RESID 35 (S): CB 63.911 63.911 64.627 -0.716 RESID 35 (S): H 8.316 8.316 8.431 -0.115 RESID 36 (V): N 122.591 122.591 125.927 -3.336 RESID 36 (V): C 174.385 174.385 174.337 0.048 RESID 36 (V): CA 59.656 59.656 58.999 0.657 RESID 36 (V): CB 32.719 32.719 32.838 -0.119 RESID 36 (V): H 8.047 8.047 8.111 -0.064 RESID 37 (P): HA 4.421 4.421 4.653 -0.232 RESID 37 (P): C 176.894 176.894 176.305 0.589 RESID 37 (P): CA 63.203 63.203 62.516 0.687 RESID 37 (P): CB 32.217 32.217 32.297 -0.080 RESID 38 (T): N 115.193 115.193 115.128 0.065 RESID 38 (T): HA 4.273 4.273 4.365 -0.092 RESID 38 (T): C 174.267 174.267 174.520 -0.253 RESID 38 (T): CA 61.924 61.924 62.295 -0.371 RESID 38 (T): CB 69.928 69.928 69.351 0.577 RESID 38 (T): H 8.185 8.185 8.209 -0.024 RESID 39 (I): N 124.643 124.643 126.633 -1.990 RESID 39 (I): HA 4.488 4.488 4.291 0.197 RESID 39 (I): C 174.378 174.378 174.781 -0.403 RESID 39 (I): CA 58.549 58.549 58.710 -0.161 RESID 39 (I): CB 38.787 38.787 38.055 0.732 RESID 39 (I): H 8.105 8.105 8.310 -0.205 RESID 43 (P): HA 4.436 4.436 4.499 -0.063 RESID 43 (P): C 177.013 177.013 175.964 1.049 RESID 43 (P): CA 63.271 63.271 62.696 0.576 RESID 43 (P): CB 32.178 32.178 32.552 -0.374 RESID 44 (G): N 109.111 109.111 107.721 1.390 RESID 44 (G): C 171.702 171.702 172.560 -0.858 RESID 44 (G): CA 44.517 44.517 44.238 0.279 RESID 44 (G): H 8.193 8.193 8.377 -0.184 RESID 45 (P): HA 4.424 4.424 4.565 -0.141 RESID 45 (P): C 176.988 176.988 176.675 0.313 RESID 45 (P): CA 63.072 63.072 62.976 0.096 RESID 45 (P): CB 32.063 32.063 32.381 -0.318 RESID 46 (I): N 120.850 120.850 122.899 -2.049 RESID 46 (I): HA 4.097 4.097 4.028 0.069 RESID 46 (I): C 176.217 176.217 176.425 -0.208 RESID 46 (I): CA 61.129 61.129 61.664 -0.535 RESID 46 (I): CB 38.700 38.700 38.237 0.463 RESID 46 (I): H 8.165 8.165 8.108 0.057 RESID 47 (E): N 124.520 124.520 120.850 3.670 RESID 47 (E): HA 4.288 4.288 4.064 0.224 RESID 47 (E): C 175.841 175.841 175.939 -0.098 RESID 47 (E): CA 56.080 56.080 56.099 -0.019 RESID 47 (E): CB 29.777 29.777 29.379 0.398 RESID 47 (E): H 8.356 8.356 8.254 0.102 RESID 48 (H): N 119.469 119.469 120.441 -0.972 RESID 48 (H): HA 4.673 4.673 4.658 0.015 RESID 48 (H): C 174.208 174.208 174.959 -0.751 RESID 48 (H): CA 55.247 55.247 55.768 -0.521 RESID 48 (H): CB 29.080 29.080 31.079 -1.999 RESID 48 (H): H 8.490 8.490 7.980 0.510 RESID 49 (E): N 122.320 122.320 121.627 0.693 RESID 49 (E): HA 4.313 4.313 4.501 -0.188 RESID 49 (E): C 175.778 175.778 175.462 0.316 RESID 49 (E): CA 56.281 56.281 55.368 0.913 RESID 49 (E): CB 29.736 29.736 31.362 -1.626 RESID 49 (E): H 8.494 8.494 8.792 -0.298 RESID 50 (D): N 121.363 121.363 121.477 -0.114 RESID 50 (D): HA 4.598 4.598 4.713 -0.115 RESID 50 (D): C 176.075 176.075 175.289 0.786 RESID 50 (D): CA 54.220 54.220 53.974 0.246 RESID 50 (D): CB 40.686 40.686 39.959 0.727 RESID 50 (D): H 8.504 8.504 8.479 0.025 RESID 51 (Q): N 120.912 120.912 120.467 0.445 RESID 51 (Q): C 176.088 176.088 174.774 1.314 RESID 51 (Q): CA 55.993 55.993 56.346 -0.353 RESID 51 (Q): CB 29.448 29.448 29.143 0.305 RESID 51 (Q): H 8.378 8.378 8.314 0.064 RESID 52 (T): N 115.165 115.165 115.200 -0.035 RESID 52 (T): HA 4.272 4.272 4.717 -0.445 RESID 52 (T): C 173.951 173.951 173.311 0.640 RESID 52 (T): CA 61.933 61.933 62.114 -0.181 RESID 52 (T): CB 69.862 69.862 69.870 -0.008 RESID 52 (T): H 8.185 8.185 8.505 -0.320 RESID 53 (A): N 127.799 127.799 126.990 0.809 RESID 53 (A): HA 4.571 4.571 4.683 -0.112 RESID 53 (A): C 174.813 174.813 175.186 -0.373 RESID 53 (A): CA 50.362 50.362 49.872 0.490 RESID 53 (A): CB 18.247 18.247 19.521 -1.274 RESID 53 (A): H 8.164 8.164 8.405 -0.241 RESID 57 (P): HA 4.366 4.366 4.531 -0.165 RESID 57 (P): C 176.585 176.585 175.909 0.676 RESID 57 (P): CA 62.976 62.976 62.611 0.365 RESID 57 (P): CB 32.120 32.120 32.321 -0.201 RESID 58 (H): N 118.990 118.990 116.183 2.807 RESID 58 (H): HA 4.674 4.674 4.896 -0.222 RESID 58 (H): C 173.957 173.957 174.770 -0.813 RESID 58 (H): CA 55.075 55.075 55.247 -0.172 RESID 58 (H): CB 29.079 29.079 31.074 -1.995 RESID 58 (H): H 8.486 8.486 8.147 0.339 RESID 59 (I): N 123.937 123.937 121.759 2.178 RESID 59 (I): HA 4.068 4.068 4.253 -0.185 RESID 59 (I): C 175.517 175.517 176.485 -0.968 RESID 59 (I): CA 60.640 60.640 60.260 0.380 RESID 59 (I): CB 38.691 38.691 38.767 -0.076 RESID 59 (I): H 8.187 8.187 8.411 -0.224 RESID 60 (R): N 125.434 125.434 122.885 2.549 RESID 60 (R): HA 4.205 4.205 4.305 -0.100 RESID 60 (R): C 174.903 174.903 175.645 -0.742 RESID 60 (R): CA 55.609 55.609 57.123 -1.514 RESID 60 (R): CB 31.425 31.425 30.943 0.482 RESID 60 (R): H 8.303 8.303 8.584 -0.281 RESID 61 (H): N 119.416 119.416 116.442 2.974 RESID 61 (H): HA 4.872 4.872 5.470 -0.598 RESID 61 (H): C 173.552 173.552 174.176 -0.624 RESID 61 (H): CA 54.172 54.172 55.096 -0.924 RESID 61 (H): CB 30.510 30.510 32.405 -1.895 RESID 61 (H): H 8.535 8.535 8.460 0.075 RESID 62 (Y): N 120.068 120.068 123.327 -3.259 RESID 62 (Y): HA 4.477 4.477 4.711 -0.234 RESID 62 (Y): C 175.754 175.754 175.349 0.405 RESID 62 (Y): CA 57.322 57.322 54.337 2.985 RESID 62 (Y): CB 38.989 38.989 40.688 -1.699 RESID 62 (Y): H 8.689 8.689 9.889 -1.200 RESID 63 (D): N 121.402 121.402 122.737 -1.335 RESID 63 (D): HA 5.013 5.013 4.673 0.340 RESID 63 (D): C 177.664 177.664 176.726 0.938 RESID 63 (D): CA 51.243 51.243 52.370 -1.127 RESID 63 (D): CB 38.148 38.148 39.031 -0.882 RESID 63 (D): H 8.625 8.625 8.259 0.366 RESID 64 (W): N 124.289 124.289 125.223 -0.934 RESID 64 (W): HA 4.407 4.407 4.271 0.136 RESID 64 (W): C 179.011 179.011 177.831 1.180 RESID 64 (W): CA 60.455 60.455 61.125 -0.670 RESID 64 (W): CB 29.994 29.994 29.380 0.614 RESID 64 (W): H 7.801 7.801 8.214 -0.413 RESID 65 (N): N 117.954 117.954 117.267 0.687 RESID 65 (N): HA 4.211 4.211 4.462 -0.251 RESID 65 (N): C 177.015 177.015 177.225 -0.210 RESID 65 (N): CA 57.907 57.907 56.050 1.857 RESID 65 (N): CB 39.560 39.560 37.998 1.562 RESID 65 (N): H 9.399 9.399 8.928 0.471 RESID 66 (G): N 106.308 106.308 106.565 -0.257 RESID 66 (G): C 175.349 175.349 174.237 1.112 RESID 66 (G): CA 47.020 47.020 45.591 1.429 RESID 66 (G): H 8.333 8.333 7.893 0.440 RESID 67 (A): N 119.330 119.330 123.223 -3.893 RESID 67 (A): HA 4.547 4.547 4.439 0.108 RESID 67 (A): C 179.562 179.562 178.902 0.660 RESID 67 (A): CA 53.422 53.422 53.423 -0.001 RESID 67 (A): CB 20.778 20.778 19.776 1.002 RESID 67 (A): H 7.123 7.123 7.879 -0.756 RESID 68 (M): N 114.685 114.685 118.358 -3.673 RESID 68 (M): HA 4.018 4.018 4.055 -0.037 RESID 68 (M): C 177.663 177.663 178.355 -0.692 RESID 68 (M): CA 59.740 59.740 59.965 -0.225 RESID 68 (M): CB 33.145 33.145 32.609 0.536 RESID 68 (M): H 8.717 8.717 8.777 -0.060 RESID 69 (Q): N 118.509 118.509 118.454 0.055 RESID 69 (Q): HA 4.032 4.032 4.069 -0.037 RESID 69 (Q): C 175.803 175.803 176.203 -0.400 RESID 69 (Q): CA 61.868 61.868 61.132 0.737 RESID 69 (Q): CB 25.159 25.159 26.115 -0.956 RESID 69 (Q): H 8.711 8.711 8.038 0.673 RESID 70 (P): HA 4.408 4.408 4.332 0.076 RESID 70 (P): C 179.663 179.663 178.289 1.374 RESID 70 (P): CA 65.622 65.622 65.615 0.007 RESID 70 (P): CB 31.139 31.139 31.256 -0.117 RESID 71 (M): N 116.081 116.081 116.733 -0.652 RESID 71 (M): HA 4.158 4.158 4.426 -0.268 RESID 71 (M): C 177.129 177.129 178.198 -1.069 RESID 71 (M): CA 59.926 59.926 59.015 0.911 RESID 71 (M): CB 34.221 34.221 33.221 1.000 RESID 71 (M): H 6.676 6.676 7.891 -1.215 RESID 72 (V): N 118.411 118.411 121.212 -2.801 RESID 72 (V): HA 3.293 3.293 3.441 -0.148 RESID 72 (V): C 177.179 177.179 178.228 -1.049 RESID 72 (V): CA 66.777 66.777 66.535 0.242 RESID 72 (V): CB 31.349 31.349 30.985 0.364 RESID 72 (V): H 8.362 8.362 8.870 -0.508 RESID 73 (S): N 112.325 112.325 114.217 -1.892 RESID 73 (S): HA 4.007 4.007 4.075 -0.068 RESID 73 (S): C 177.098 177.098 175.526 1.572 RESID 73 (S): CA 62.030 62.030 61.292 0.738 RESID 73 (S): CB 62.717 62.717 63.024 -0.307 RESID 73 (S): H 7.751 7.751 8.199 -0.448 RESID 74 (K): N 120.769 120.769 118.587 2.182 RESID 74 (K): HA 4.012 4.012 4.195 -0.183 RESID 74 (K): C 178.827 178.827 179.132 -0.305 RESID 74 (K): CA 58.879 58.879 58.252 0.627 RESID 74 (K): CB 32.532 32.532 32.779 -0.247 RESID 74 (K): H 7.402 7.402 7.091 0.311 RESID 75 (M): N 122.438 122.438 119.780 2.658 RESID 75 (M): HA 1.930 1.930 2.559 -0.629 RESID 75 (M): C 177.036 177.036 177.237 -0.201 RESID 75 (M): CA 58.624 58.624 57.755 0.869 RESID 75 (M): CB 32.344 32.344 31.558 0.786 RESID 75 (M): H 7.737 7.737 7.985 -0.248 RESID 76 (L): N 114.339 114.339 117.347 -3.008 RESID 76 (L): HA 3.737 3.737 4.277 -0.540 RESID 76 (L): C 177.596 177.596 177.436 0.160 RESID 76 (L): CA 56.513 56.513 54.691 1.822 RESID 76 (L): CB 41.591 41.591 41.647 -0.056 RESID 76 (L): H 7.497 7.497 7.399 0.098 RESID 77 (G): N 104.177 104.177 106.719 -2.542 RESID 77 (G): C 174.095 174.095 173.788 0.307 RESID 77 (G): CA 44.540 44.540 44.535 0.005 RESID 77 (G): H 7.297 7.297 7.652 -0.355 RESID 78 (A): N 124.611 124.611 123.653 0.958 RESID 78 (A): HA 4.325 4.325 4.623 -0.298 RESID 78 (A): C 177.664 177.664 176.820 0.844 RESID 78 (A): CA 52.321 52.321 51.583 0.738 RESID 78 (A): CB 19.084 19.084 20.888 -1.804 RESID 78 (A): H 7.285 7.285 7.158 0.127 RESID 79 (D): N 121.546 121.546 121.149 0.397 RESID 79 (D): HA 4.427 4.427 4.658 -0.231 RESID 79 (D): C 177.171 177.171 176.064 1.107 RESID 79 (D): CA 55.605 55.605 55.660 -0.055 RESID 79 (D): CB 40.492 40.492 40.876 -0.384 RESID 79 (D): H 8.538 8.538 8.799 -0.261 RESID 80 (G): N 109.725 109.725 110.797 -1.072 RESID 80 (G): C 174.559 174.559 173.250 1.309 RESID 80 (G): CA 45.405 45.405 45.166 0.238 RESID 80 (G): H 8.610 8.610 8.160 0.450 RESID 81 (V): N 122.083 122.083 120.517 1.566 RESID 81 (V): HA 3.800 3.800 4.948 -1.148 RESID 81 (V): C 175.283 175.283 174.955 0.328 RESID 81 (V): CA 63.250 63.250 60.884 2.366 RESID 81 (V): CB 31.402 31.402 33.967 -2.565 RESID 81 (V): H 7.489 7.489 7.368 0.121 RESID 82 (T): N 122.356 122.356 122.170 0.186 RESID 82 (T): HA 4.396 4.396 4.521 -0.125 RESID 82 (T): C 174.325 174.325 173.221 1.104 RESID 82 (T): CA 61.072 61.072 61.001 0.071 RESID 82 (T): CB 70.156 70.156 72.014 -1.858 RESID 82 (T): H 7.864 7.864 8.006 -0.142 RESID 83 (A): N 130.021 130.021 127.371 2.650 RESID 83 (A): HA 3.973 3.973 3.733 0.240 RESID 83 (A): C 177.978 177.978 178.422 -0.444 RESID 83 (A): CA 52.948 52.948 52.983 -0.034 RESID 83 (A): CB 18.468 18.468 18.543 -0.075 RESID 83 (A): H 8.729 8.729 8.592 0.137 RESID 84 (G): N 110.093 110.093 111.377 -1.284 RESID 84 (G): C 174.787 174.787 173.844 0.943 RESID 84 (G): CA 45.210 45.210 44.637 0.573 RESID 84 (G): H 8.675 8.675 9.195 -0.520 RESID 85 (S): N 115.189 115.189 115.382 -0.193 RESID 85 (S): HA 4.569 4.569 4.331 0.238 RESID 85 (S): C 172.491 172.491 174.054 -1.563 RESID 85 (S): CA 59.099 59.099 57.189 1.910 RESID 85 (S): CB 65.399 65.399 65.352 0.047 RESID 85 (S): H 7.452 7.452 7.421 0.031 RESID 86 (V): N 124.331 124.331 124.560 -0.229 RESID 86 (V): HA 4.879 4.879 4.339 0.540 RESID 86 (V): C 176.013 176.013 174.288 1.725 RESID 86 (V): CA 62.853 62.853 61.413 1.440 RESID 86 (V): CB 32.239 32.239 32.292 -0.053 RESID 86 (V): H 9.431 9.431 8.290 1.141 RESID 87 (L): N 130.783 130.783 131.105 -0.322 RESID 87 (L): HA 4.810 4.810 4.518 0.292 RESID 87 (L): C 173.896 173.896 174.253 -0.357 RESID 87 (L): CA 53.442 53.442 52.520 0.922 RESID 87 (L): CB 46.178 46.178 41.495 4.683 RESID 87 (L): H 9.198 9.198 8.936 0.262 RESID 88 (L): N 128.383 128.383 129.981 -1.598 RESID 88 (L): HA 4.453 4.453 4.352 0.101 RESID 88 (L): C 173.805 173.805 175.575 -1.770 RESID 88 (L): CA 54.418 54.418 54.233 0.185 RESID 88 (L): CB 43.743 43.743 40.969 2.774 RESID 88 (L): H 8.309 8.309 7.970 0.339 RESID 89 (V): N 128.767 128.767 125.220 3.547 RESID 89 (V): HA 3.950 3.950 3.980 -0.030 RESID 89 (V): C 174.512 174.512 174.801 -0.289 RESID 89 (V): CA 62.122 62.122 61.623 0.499 RESID 89 (V): CB 32.017 32.017 32.468 -0.451 RESID 89 (V): H 8.767 8.767 7.869 0.898 RESID 90 (D): N 126.887 126.887 128.019 -1.132 RESID 90 (D): HA 4.583 4.583 4.550 0.033 RESID 90 (D): C 175.333 175.333 175.355 -0.022 RESID 90 (D): CA 53.311 53.311 53.291 0.020 RESID 90 (D): CB 42.066 42.066 42.650 -0.584 RESID 90 (D): H 7.857 7.857 8.613 -0.756 RESID 91 (S): N 116.168 116.168 115.624 0.544 RESID 91 (S): HA 4.238 4.238 4.334 -0.096 RESID 91 (S): C 174.271 174.271 175.073 -0.802 RESID 91 (S): CA 58.589 58.589 59.749 -1.160 RESID 91 (S): CB 63.647 63.647 63.717 -0.070 RESID 91 (S): H 7.701 7.701 8.357 -0.656 RESID 92 (V): N 124.074 124.074 124.960 -0.886 RESID 92 (V): HA 3.711 3.711 3.895 -0.184 RESID 92 (V): C 175.840 175.840 175.825 0.015 RESID 92 (V): CA 62.687 62.687 62.312 0.375 RESID 92 (V): CB 31.163 31.163 31.019 0.144 RESID 92 (V): H 7.869 7.869 8.962 -1.093 RESID 93 (N): N 126.619 126.619 122.544 4.075 RESID 93 (N): HA 4.689 4.689 4.730 -0.041 RESID 93 (N): C 174.982 174.982 174.331 0.651 RESID 93 (N): CA 52.616 52.616 52.455 0.161 RESID 93 (N): CB 40.407 40.407 40.794 -0.386 RESID 93 (N): H 8.336 8.336 8.527 -0.191 RESID 94 (N): N 122.103 122.103 118.940 3.163 RESID 94 (N): HA 4.870 4.870 4.957 -0.087 RESID 94 (N): C 174.382 174.382 175.163 -0.781 RESID 94 (N): CA 53.069 53.069 52.394 0.675 RESID 94 (N): CB 38.126 38.126 38.530 -0.404 RESID 94 (N): H 9.086 9.086 8.793 0.293 RESID 95 (R): N 128.351 128.351 124.254 4.097 RESID 95 (R): HA 4.766 4.766 4.679 0.087 RESID 95 (R): C 177.101 177.101 177.057 0.044 RESID 95 (R): CA 54.709 54.709 55.555 -0.846 RESID 95 (R): CB 29.410 29.410 30.968 -1.558 RESID 95 (R): H 9.282 9.282 9.069 0.213 RESID 96 (T): N 111.421 111.421 116.544 -5.123 RESID 96 (T): HA 4.881 4.881 4.150 0.731 RESID 96 (T): C 174.207 174.207 174.550 -0.343 RESID 96 (T): CA 61.844 61.844 62.882 -1.038 RESID 96 (T): CB 71.436 71.436 70.023 1.413 RESID 96 (T): H 7.879 7.879 7.587 0.292 RESID 97 (N): N 115.266 115.266 118.810 -3.544 RESID 97 (N): HA 4.717 4.717 4.609 0.108 RESID 97 (N): C 175.369 175.369 174.658 0.711 RESID 97 (N): CA 52.774 52.774 53.293 -0.519 RESID 97 (N): CB 37.321 37.321 38.775 -1.454 RESID 97 (N): H 8.256 8.256 8.669 -0.413 RESID 98 (G): N 108.006 108.006 106.250 1.756 RESID 98 (G): C 171.871 171.871 172.048 -0.177 RESID 98 (G): CA 45.397 45.397 44.959 0.438 RESID 98 (G): H 8.190 8.190 7.422 0.768 RESID 99 (S): N 116.352 116.352 116.065 0.287 RESID 99 (S): HA 4.451 4.451 5.501 -1.050 RESID 99 (S): C 172.970 172.970 173.588 -0.618 RESID 99 (S): CA 58.220 58.220 56.711 1.509 RESID 99 (S): CB 63.832 63.832 65.135 -1.304 RESID 99 (S): H 8.513 8.513 8.327 0.186 RESID 100 (L): N 121.645 121.645 118.679 2.966 RESID 100 (L): HA 4.621 4.621 4.870 -0.249 RESID 100 (L): C 175.209 175.209 176.108 -0.899 RESID 100 (L): CA 54.669 54.669 53.602 1.067 RESID 100 (L): CB 45.025 45.025 44.996 0.029 RESID 100 (L): H 7.654 7.654 8.585 -0.931 RESID 101 (N): N 120.626 120.626 119.137 1.489 RESID 101 (N): HA 4.922 4.922 4.607 0.315 RESID 101 (N): C 175.370 175.370 175.124 0.246 RESID 101 (N): CA 52.275 52.275 52.695 -0.420 RESID 101 (N): CB 36.776 36.776 37.989 -1.213 RESID 101 (N): H 9.196 9.196 8.813 0.383 RESID 102 (A): N 130.306 130.306 126.514 3.792 RESID 102 (A): HA 3.641 3.641 3.730 -0.089 RESID 102 (A): C 178.968 178.968 177.927 1.041 RESID 102 (A): CA 54.255 54.255 54.488 -0.233 RESID 102 (A): CB 18.233 18.233 18.764 -0.530 RESID 102 (A): H 8.444 8.444 7.963 0.481 RESID 103 (A): N 124.649 124.649 120.596 4.053 RESID 103 (A): HA 4.203 4.203 4.010 0.193 RESID 103 (A): C 180.431 180.431 179.110 1.321 RESID 103 (A): CA 55.545 55.545 54.248 1.297 RESID 103 (A): CB 17.534 17.534 18.428 -0.894 RESID 103 (A): H 8.397 8.397 8.212 0.185 RESID 104 (E): N 119.504 119.504 119.458 0.046 RESID 104 (E): HA 4.076 4.076 3.952 0.124 RESID 104 (E): C 179.225 179.225 178.021 1.204 RESID 104 (E): CA 58.553 58.553 59.338 -0.785 RESID 104 (E): CB 29.870 29.870 29.264 0.606 RESID 104 (E): H 7.489 7.489 8.624 -1.135 RESID 105 (A): N 122.877 122.877 121.417 1.460 RESID 105 (A): HA 2.792 2.792 3.164 -0.372 RESID 105 (A): C 178.157 178.157 179.326 -1.169 RESID 105 (A): CA 55.098 55.098 54.620 0.478 RESID 105 (A): CB 15.570 15.570 16.987 -1.417 RESID 105 (A): H 6.793 6.793 7.375 -0.582 RESID 106 (T): N 115.245 115.245 115.882 -0.637 RESID 106 (T): HA 3.538 3.538 3.886 -0.348 RESID 106 (T): C 175.624 175.624 176.300 -0.676 RESID 106 (T): CA 67.165 67.165 67.236 -0.070 RESID 106 (T): CB 68.903 68.903 68.521 0.382 RESID 106 (T): H 8.073 8.073 8.126 -0.053 RESID 107 (E): N 121.514 121.514 122.340 -0.826 RESID 107 (E): HA 3.937 3.937 3.954 -0.017 RESID 107 (E): C 178.498 178.498 178.608 -0.110 RESID 107 (E): CA 59.365 59.365 59.488 -0.123 RESID 107 (E): CB 28.844 28.844 28.988 -0.144 RESID 107 (E): H 8.091 8.091 8.082 0.009 RESID 108 (T): N 116.209 116.209 117.605 -1.396 RESID 108 (T): HA 3.935 3.935 4.021 -0.086 RESID 108 (T): C 176.043 176.043 176.864 -0.821 RESID 108 (T): CA 67.202 67.202 66.242 0.960 RESID 108 (T): CB 68.304 68.304 68.448 -0.144 RESID 108 (T): H 7.764 7.764 7.925 -0.161 RESID 109 (L): N 125.420 125.420 122.240 3.180 RESID 109 (L): HA 4.056 4.056 3.882 0.174 RESID 109 (L): C 178.034 178.034 178.967 -0.933 RESID 109 (L): CA 58.424 58.424 58.667 -0.243 RESID 109 (L): CB 41.377 41.377 41.359 0.017 RESID 109 (L): H 7.919 7.919 8.769 -0.850 RESID 110 (R): N 117.180 117.180 117.593 -0.413 RESID 110 (R): HA 3.651 3.651 3.809 -0.158 RESID 110 (R): C 178.921 178.921 179.133 -0.212 RESID 110 (R): CA 60.916 60.916 59.851 1.065 RESID 110 (R): CB 30.194 30.194 29.850 0.344 RESID 110 (R): H 8.347 8.347 7.807 0.540 RESID 111 (N): N 117.043 117.043 117.800 -0.757 RESID 111 (N): HA 4.418 4.418 4.442 -0.024 RESID 111 (N): C 177.600 177.600 177.139 0.461 RESID 111 (N): CA 56.229 56.229 56.181 0.048 RESID 111 (N): CB 38.131 38.131 38.657 -0.526 RESID 111 (N): H 8.091 8.091 7.817 0.274 RESID 112 (A): N 123.200 123.200 123.891 -0.691 RESID 112 (A): HA 4.265 4.265 4.207 0.058 RESID 112 (A): C 179.976 179.976 179.872 0.104 RESID 112 (A): CA 54.637 54.637 55.051 -0.414 RESID 112 (A): CB 17.311 17.311 18.532 -1.221 RESID 112 (A): H 8.345 8.345 8.559 -0.214 RESID 113 (L): N 117.742 117.742 118.504 -0.762 RESID 113 (L): HA 4.083 4.083 4.140 -0.057 RESID 113 (L): C 177.609 177.609 179.325 -1.716 RESID 113 (L): CA 56.673 56.673 57.677 -1.004 RESID 113 (L): CB 43.640 43.640 40.594 3.046 RESID 113 (L): H 7.964 7.964 8.816 -0.852 RESID 114 (A): N 121.983 121.983 122.167 -0.184 RESID 114 (A): HA 4.327 4.327 4.061 0.266 RESID 114 (A): C 179.237 179.237 179.465 -0.228 RESID 114 (A): CA 54.112 54.112 54.813 -0.701 RESID 114 (A): CB 18.907 18.907 18.672 0.235 RESID 114 (A): H 8.072 8.072 7.851 0.221 RESID 115 (N): N 115.929 115.929 116.034 -0.105 RESID 115 (N): HA 4.526 4.526 4.465 0.062 RESID 115 (N): C 175.964 175.964 177.059 -1.095 RESID 115 (N): CA 54.774 54.774 55.622 -0.848 RESID 115 (N): CB 38.663 38.663 38.493 0.170 RESID 115 (N): H 8.203 8.203 8.303 -0.100 RESID 116 (N): N 117.051 117.051 116.537 0.514 RESID 116 (N): HA 4.482 4.482 4.620 -0.138 RESID 116 (N): C 175.675 175.675 176.110 -0.435 RESID 116 (N): CA 55.278 55.278 53.296 1.982 RESID 116 (N): CB 39.503 39.503 39.352 0.151 RESID 116 (N): H 7.977 7.977 7.560 0.417 RESID 117 (G): N 105.952 105.952 108.517 -2.565 RESID 117 (G): C 174.365 174.365 174.837 -0.472 RESID 117 (G): CA 46.066 46.066 46.419 -0.353 RESID 117 (G): H 8.180 8.180 7.801 0.379 RESID 118 (K): N 118.473 118.473 118.441 0.032 RESID 118 (K): HA 4.036 4.036 4.147 -0.111 RESID 118 (K): C 175.620 175.620 176.034 -0.414 RESID 118 (K): CA 58.039 58.039 57.358 0.680 RESID 118 (K): CB 32.592 32.592 32.434 0.159 RESID 118 (K): H 7.721 7.721 7.237 0.484 RESID 119 (F): N 114.490 114.490 117.687 -3.197 RESID 119 (F): HA 5.016 5.016 5.365 -0.349 RESID 119 (F): C 176.477 176.477 176.287 0.190 RESID 119 (F): CA 56.762 56.762 56.188 0.574 RESID 119 (F): CB 42.443 42.443 41.970 0.473 RESID 119 (F): H 8.252 8.252 7.493 0.759 RESID 120 (T): N 118.873 118.873 119.289 -0.416 RESID 120 (T): HA 4.425 4.425 4.695 -0.270 RESID 120 (T): C 173.337 173.337 173.168 0.169 RESID 120 (T): CA 62.038 62.038 61.498 0.540 RESID 120 (T): CB 70.090 70.090 69.710 0.380 RESID 120 (T): H 8.539 8.539 9.110 -0.571 RESID 121 (L): N 126.426 126.426 128.134 -1.708 RESID 121 (L): HA 5.092 5.092 4.682 0.410 RESID 121 (L): C 178.286 178.286 176.981 1.305 RESID 121 (L): CA 54.089 54.089 53.826 0.263 RESID 121 (L): CB 41.860 41.860 42.530 -0.670 RESID 121 (L): H 8.956 8.956 8.705 0.251 RESID 122 (V): N 123.765 123.765 118.976 4.789 RESID 122 (V): HA 3.947 3.947 4.225 -0.278 RESID 122 (V): C 176.891 176.891 175.154 1.737 RESID 122 (V): CA 63.412 63.412 61.349 2.063 RESID 122 (V): CB 32.472 32.472 33.262 -0.790 RESID 122 (V): H 7.932 7.932 7.643 0.289 RESID 123 (S): N 127.276 127.276 117.320 9.956 RESID 123 (S): HA 4.445 4.445 4.566 -0.121 RESID 123 (S): C 174.560 174.560 175.006 -0.446 RESID 123 (S): CA 57.975 57.975 57.202 0.773 RESID 123 (S): CB 65.428 65.428 65.418 0.010 RESID 123 (S): H 9.131 9.131 8.116 1.015 RESID 124 (A): N 124.708 124.708 125.461 -0.753 RESID 124 (A): HA 4.058 4.058 4.010 0.048 RESID 124 (A): C 180.757 180.757 179.489 1.268 RESID 124 (A): CA 55.379 55.379 55.020 0.359 RESID 124 (A): CB 18.026 18.026 18.224 -0.198 RESID 124 (A): H 9.028 9.028 8.948 0.080 RESID 125 (Q): N 118.359 118.359 117.360 0.999 RESID 125 (Q): HA 4.101 4.101 4.057 0.044 RESID 125 (Q): C 178.419 178.419 176.979 1.440 RESID 125 (Q): CA 59.253 59.253 58.475 0.778 RESID 125 (Q): CB 28.174 28.174 28.143 0.031 RESID 125 (Q): H 8.594 8.594 8.765 -0.171 RESID 126 (Q): N 120.054 120.054 117.489 2.565 RESID 126 (Q): HA 3.983 3.983 4.255 -0.272 RESID 126 (Q): C 179.090 179.090 177.928 1.162 RESID 126 (Q): CA 58.929 58.929 57.834 1.095 RESID 126 (Q): CB 29.084 29.084 29.954 -0.870 RESID 126 (Q): H 7.907 7.907 7.915 -0.008 RESID 127 (L): N 119.998 119.998 122.525 -2.527 RESID 127 (L): HA 3.937 3.937 3.993 -0.056 RESID 127 (L): C 177.893 177.893 178.247 -0.354 RESID 127 (L): CA 58.050 58.050 58.651 -0.601 RESID 127 (L): CB 41.704 41.704 41.760 -0.056 RESID 127 (L): H 8.100 8.100 8.639 -0.539 RESID 128 (S): N 114.373 114.373 114.032 0.341 RESID 128 (S): C 177.333 177.333 176.569 0.764 RESID 128 (S): CA 62.123 62.123 61.479 0.644 RESID 128 (S): CB 62.821 62.821 63.034 -0.213 RESID 128 (S): H 8.258 8.258 7.381 0.877 RESID 129 (M): N 120.405 120.405 120.501 -0.096 RESID 129 (M): HA 4.246 4.246 4.091 0.155 RESID 129 (M): C 178.083 178.083 178.378 -0.295 RESID 129 (M): CA 58.410 58.410 57.781 0.629 RESID 129 (M): CB 32.333 32.333 31.582 0.750 RESID 129 (M): H 7.918 7.918 7.478 0.440 RESID 130 (A): N 122.811 122.811 122.416 0.395 RESID 130 (A): HA 4.113 4.113 3.818 0.295 RESID 130 (A): C 180.056 180.056 179.657 0.399 RESID 130 (A): CA 55.068 55.068 55.544 -0.476 RESID 130 (A): CB 19.307 19.307 17.954 1.353 RESID 130 (A): H 8.023 8.023 8.711 -0.688 RESID 131 (K): N 115.973 115.973 117.553 -1.580 RESID 131 (K): HA 3.710 3.710 3.837 -0.127 RESID 131 (K): C 178.321 178.321 179.500 -1.179 RESID 131 (K): CA 60.930 60.930 59.657 1.273 RESID 131 (K): CB 32.371 32.371 32.111 0.260 RESID 131 (K): H 8.216 8.216 8.349 -0.133 RESID 132 (Q): N 118.311 118.311 118.288 0.023 RESID 132 (Q): HA 4.209 4.209 4.318 -0.109 RESID 132 (Q): C 180.031 180.031 178.829 1.202 RESID 132 (Q): CA 59.139 59.139 58.319 0.820 RESID 132 (Q): CB 28.753 28.753 28.773 -0.020 RESID 132 (Q): H 7.814 7.814 7.772 0.042 RESID 133 (Q): N 119.817 119.817 118.040 1.777 RESID 133 (Q): HA 4.061 4.061 4.036 0.025 RESID 133 (Q): C 177.492 177.492 178.129 -0.637 RESID 133 (Q): CA 58.553 58.553 58.512 0.041 RESID 133 (Q): CB 28.441 28.441 28.869 -0.428 RESID 133 (Q): H 8.184 8.184 8.391 -0.207 RESID 134 (L): N 118.048 118.048 114.594 3.454 RESID 134 (L): HA 4.387 4.387 4.332 0.055 RESID 134 (L): C 177.011 177.011 178.006 -0.995 RESID 134 (L): CA 54.643 54.643 55.820 -1.177 RESID 134 (L): CB 42.590 42.590 42.743 -0.153 RESID 134 (L): H 7.537 7.537 8.006 -0.469 RESID 135 (G): N 107.930 107.930 105.552 2.378 RESID 135 (G): C 174.507 174.507 174.824 -0.317 RESID 135 (G): CA 46.108 46.108 44.865 1.243 RESID 135 (G): H 7.808 7.808 7.820 -0.012 RESID 136 (L): N 120.357 120.357 122.112 -1.755 RESID 136 (L): HA 4.541 4.541 4.291 0.250 RESID 136 (L): C 176.560 176.560 175.797 0.763 RESID 136 (L): CA 53.594 53.594 54.991 -1.397 RESID 136 (L): CB 42.991 42.991 42.903 0.088 RESID 136 (L): H 8.074 8.074 8.034 0.040 RESID 137 (S): N 118.417 118.417 112.208 6.209 RESID 137 (S): HA 4.730 4.730 4.852 -0.122 RESID 137 (S): C 174.656 174.656 173.580 1.076 RESID 137 (S): CA 56.467 56.467 56.137 0.330 RESID 137 (S): CB 63.455 63.455 64.701 -1.246 RESID 137 (S): H 8.852 8.852 8.526 0.326 RESID 138 (P): HA 4.225 4.225 4.338 -0.113 RESID 138 (P): C 177.560 177.560 177.004 0.556 RESID 138 (P): CA 65.266 65.266 64.635 0.631 RESID 138 (P): CB 32.096 32.096 32.331 -0.235 RESID 139 (Q): N 113.852 113.852 116.000 -2.148 RESID 139 (Q): HA 4.273 4.273 4.354 -0.081 RESID 139 (Q): C 176.293 176.293 175.818 0.475 RESID 139 (Q): CA 56.073 56.073 57.235 -1.162 RESID 139 (Q): CB 28.734 28.734 29.533 -0.799 RESID 139 (Q): H 8.024 8.024 7.927 0.097 RESID 140 (D): N 121.584 121.584 119.106 2.478 RESID 140 (D): HA 4.590 4.590 4.485 0.105 RESID 140 (D): C 176.407 176.407 176.271 0.136 RESID 140 (D): CA 55.012 55.012 55.576 -0.564 RESID 140 (D): CB 41.841 41.841 42.030 -0.189 RESID 140 (D): H 7.657 7.657 7.751 -0.094 RESID 141 (S): N 117.327 117.327 111.415 5.912 RESID 141 (S): HA 4.581 4.581 4.205 0.376 RESID 141 (S): C 174.638 174.638 175.068 -0.430 RESID 141 (S): CA 57.729 57.729 59.457 -1.728 RESID 141 (S): CB 64.396 64.396 63.056 1.339 RESID 141 (S): H 8.479 8.479 7.530 0.949 RESID 142 (L): N 121.973 121.973 120.879 1.094 RESID 142 (L): HA 4.100 4.100 4.126 -0.026 RESID 142 (L): C 177.284 177.284 178.503 -1.219 RESID 142 (L): CA 55.774 55.774 56.806 -1.032 RESID 142 (L): CB 41.260 41.260 42.138 -0.878 RESID 142 (L): H 9.184 9.184 9.133 0.051 RESID 143 (G): N 105.047 105.047 105.022 0.025 RESID 143 (G): C 174.932 174.932 174.337 0.595 RESID 143 (G): CA 46.219 46.219 46.425 -0.206 RESID 143 (G): H 8.279 8.279 8.864 -0.585 RESID 144 (T): N 113.208 113.208 114.618 -1.410 RESID 144 (T): HA 4.406 4.406 4.568 -0.162 RESID 144 (T): C 174.957 174.957 174.573 0.384 RESID 144 (T): CA 61.005 61.005 60.053 0.952 RESID 144 (T): CB 70.202 70.202 71.294 -1.092 RESID 144 (T): H 7.650 7.650 7.518 0.132 RESID 145 (R): N 125.189 125.189 126.205 -1.016 RESID 145 (R): HA 4.021 4.021 4.150 -0.129 RESID 145 (R): C 177.630 177.630 178.618 -0.988 RESID 145 (R): CA 59.676 59.676 59.240 0.436 RESID 145 (R): CB 29.891 29.891 29.388 0.503 RESID 145 (R): H 8.758 8.758 8.892 -0.134 RESID 146 (S): N 112.109 112.109 113.308 -1.199 RESID 146 (S): HA 4.097 4.097 4.292 -0.195 RESID 146 (S): C 177.531 177.531 176.313 1.218 RESID 146 (S): CA 61.516 61.516 61.595 -0.079 RESID 146 (S): CB 62.210 62.210 62.511 -0.301 RESID 146 (S): H 8.443 8.443 8.721 -0.278 RESID 147 (K): N 122.809 122.809 121.953 0.856 RESID 147 (K): HA 4.170 4.170 4.140 0.030 RESID 147 (K): C 177.856 177.856 178.661 -0.805 RESID 147 (K): CA 58.686 58.686 59.044 -0.358 RESID 147 (K): CB 32.413 32.413 32.498 -0.085 RESID 147 (K): H 7.444 7.444 7.981 -0.537 RESID 148 (A): N 121.555 121.555 123.344 -1.789 RESID 148 (A): HA 3.890 3.890 4.062 -0.172 RESID 148 (A): C 179.284 179.284 179.167 0.117 RESID 148 (A): CA 55.571 55.571 55.115 0.456 RESID 148 (A): CB 19.343 19.343 18.546 0.797 RESID 148 (A): H 8.013 8.013 8.331 -0.318 RESID 149 (I): N 116.550 116.550 118.854 -2.304 RESID 149 (I): HA 3.530 3.530 3.620 -0.090 RESID 149 (I): C 177.584 177.584 178.200 -0.616 RESID 149 (I): CA 65.002 65.002 65.493 -0.491 RESID 149 (I): CB 37.656 37.656 37.828 -0.172 RESID 149 (I): H 8.293 8.293 8.886 -0.593 RESID 150 (G): N 106.997 106.997 108.368 -1.371 RESID 150 (G): C 176.883 176.883 175.946 0.937 RESID 150 (G): CA 47.324 47.324 47.297 0.027 RESID 150 (G): H 7.680 7.680 8.402 -0.722 RESID 151 (I): N 122.296 122.296 122.633 -0.337 RESID 151 (I): HA 3.540 3.540 3.560 -0.020 RESID 151 (I): C 177.367 177.367 177.808 -0.441 RESID 151 (I): CA 64.875 64.875 64.609 0.266 RESID 151 (I): CB 37.416 37.416 38.025 -0.609 RESID 151 (I): H 8.077 8.077 7.497 0.580 RESID 152 (A): N 120.866 120.866 121.810 -0.944 RESID 152 (A): HA 3.806 3.806 3.882 -0.076 RESID 152 (A): C 179.805 179.805 179.623 0.182 RESID 152 (A): CA 55.189 55.189 55.557 -0.368 RESID 152 (A): CB 19.407 19.407 18.385 1.022 RESID 152 (A): H 8.530 8.530 8.689 -0.159 RESID 153 (R): N 116.459 116.459 115.167 1.292 RESID 153 (R): HA 4.072 4.072 4.168 -0.096 RESID 153 (R): C 179.432 179.432 178.205 1.227 RESID 153 (R): CA 59.251 59.251 58.190 1.061 RESID 153 (R): CB 29.964 29.964 30.467 -0.503 RESID 153 (R): H 8.564 8.564 8.079 0.485 RESID 154 (N): N 119.152 119.152 116.410 2.742 RESID 154 (N): HA 4.440 4.440 4.576 -0.136 RESID 154 (N): C 177.180 177.180 176.163 1.017 RESID 154 (N): CA 56.527 56.527 54.609 1.918 RESID 154 (N): CB 39.322 39.322 38.465 0.856 RESID 154 (N): H 7.674 7.674 7.900 -0.226 RESID 155 (V): N 109.163 109.163 116.179 -7.016 RESID 155 (V): HA 4.450 4.450 4.082 0.368 RESID 155 (V): C 175.169 175.169 175.704 -0.535 RESID 155 (V): CA 60.901 60.901 61.601 -0.700 RESID 155 (V): CB 31.930 31.930 33.173 -1.243 RESID 155 (V): H 7.754 7.754 7.622 0.132 RESID 156 (G): N 109.022 109.022 107.281 1.741 RESID 156 (G): C 174.628 174.628 173.563 1.065 RESID 156 (G): CA 45.937 45.937 45.004 0.933 RESID 156 (G): H 7.590 7.590 7.858 -0.268 RESID 157 (A): N 120.391 120.391 121.329 -0.938 RESID 157 (A): HA 4.118 4.118 4.635 -0.517 RESID 157 (A): C 176.377 176.377 175.594 0.783 RESID 157 (A): CA 51.492 51.492 50.416 1.076 RESID 157 (A): CB 19.781 19.781 21.428 -1.647 RESID 157 (A): H 8.266 8.266 8.066 0.200 RESID 158 (H): N 119.967 119.967 117.214 2.753 RESID 158 (H): HA 4.493 4.493 4.959 -0.466 RESID 158 (H): C 175.363 175.363 175.400 -0.037 RESID 158 (H): CA 56.433 56.433 57.589 -1.156 RESID 158 (H): CB 31.757 31.757 32.370 -0.613 RESID 158 (H): H 8.808 8.808 9.206 -0.398 RESID 159 (Y): N 115.212 115.212 115.075 0.137 RESID 159 (Y): HA 5.720 5.720 4.860 0.860 RESID 159 (Y): C 174.383 174.383 174.591 -0.208 RESID 159 (Y): CA 55.652 55.652 57.403 -1.751 RESID 159 (Y): CB 44.483 44.483 42.559 1.924 RESID 159 (Y): H 7.873 7.873 8.014 -0.141 RESID 160 (V): N 120.870 120.870 118.562 2.308 RESID 160 (V): HA 4.793 4.793 4.740 0.053 RESID 160 (V): C 173.032 173.032 173.924 -0.892 RESID 160 (V): CA 60.534 60.534 60.130 0.404 RESID 160 (V): CB 35.619 35.619 36.371 -0.752 RESID 160 (V): H 8.907 8.907 9.001 -0.094 RESID 161 (L): N 127.713 127.713 128.569 -0.856 RESID 161 (L): HA 5.227 5.227 4.993 0.234 RESID 161 (L): C 175.029 175.029 174.947 0.082 RESID 161 (L): CA 53.214 53.214 53.335 -0.121 RESID 161 (L): CB 45.443 45.443 43.164 2.279 RESID 161 (L): H 8.679 8.679 8.890 -0.211 RESID 162 (Y): N 129.946 129.946 129.327 0.619 RESID 162 (Y): HA 4.859 4.859 4.866 -0.007 RESID 162 (Y): C 174.999 174.999 174.891 0.108 RESID 162 (Y): CA 57.483 57.483 59.077 -1.594 RESID 162 (Y): CB 40.900 40.900 38.622 2.278 RESID 162 (Y): H 9.401 9.401 9.615 -0.214 RESID 163 (S): N 116.344 116.344 118.231 -1.887 RESID 163 (S): HA 5.549 5.549 5.397 0.152 RESID 163 (S): C 173.621 173.621 173.414 0.207 RESID 163 (S): CA 58.315 58.315 56.058 2.257 RESID 163 (S): CB 66.774 66.774 64.655 2.119 RESID 163 (S): H 8.765 8.765 8.492 0.274 RESID 164 (S): N 114.581 114.581 116.085 -1.504 RESID 164 (S): HA 5.174 5.174 5.026 0.148 RESID 164 (S): C 172.210 172.210 172.462 -0.252 RESID 164 (S): CA 56.728 56.728 57.778 -1.050 RESID 164 (S): CB 66.224 66.224 66.134 0.090 RESID 164 (S): H 8.942 8.942 8.405 0.537 RESID 165 (A): N 126.629 126.629 121.789 4.840 RESID 165 (A): HA 5.470 5.470 5.665 -0.195 RESID 165 (A): C 174.550 174.550 176.055 -1.505 RESID 165 (A): CA 49.481 49.481 51.099 -1.619 RESID 165 (A): CB 20.010 20.010 22.300 -2.291 RESID 165 (A): H 8.780 8.780 8.219 0.561 RESID 166 (S): N 117.524 117.524 118.518 -0.994 RESID 166 (S): HA 4.440 4.440 4.825 -0.385 RESID 166 (S): C 172.972 172.972 174.224 -1.252 RESID 166 (S): CA 56.699 56.699 56.304 0.395 RESID 166 (S): CB 66.218 66.218 66.380 -0.162 RESID 166 (S): H 9.376 9.376 8.971 0.405 RESID 167 (G): N 108.113 108.113 109.726 -1.613 RESID 167 (G): C 173.509 173.509 173.229 0.280 RESID 167 (G): CA 45.163 45.163 46.113 -0.950 RESID 167 (G): H 8.279 8.279 8.718 -0.439 RESID 168 (N): N 123.082 123.082 118.892 4.190 RESID 168 (N): HA 4.488 4.488 4.939 -0.451 RESID 168 (N): C 177.496 177.496 175.184 2.312 RESID 168 (N): CA 52.716 52.716 51.374 1.342 RESID 168 (N): CB 39.785 39.785 40.879 -1.094 RESID 168 (N): H 8.530 8.530 7.882 0.648 RESID 169 (V): N 125.917 125.917 125.639 0.278 RESID 169 (V): HA 3.681 3.681 3.904 -0.223 RESID 169 (V): C 175.643 175.643 176.640 -0.997 RESID 169 (V): CA 64.759 64.759 65.500 -0.741 RESID 169 (V): CB 31.835 31.835 32.152 -0.317 RESID 169 (V): H 8.959 8.959 8.629 0.330 RESID 170 (N): N 118.750 118.750 116.942 1.808 RESID 170 (N): HA 4.521 4.521 4.325 0.196 RESID 170 (N): C 175.588 175.588 173.720 1.868 RESID 170 (N): CA 54.993 54.993 55.707 -0.714 RESID 170 (N): CB 38.803 38.803 38.643 0.160 RESID 170 (N): H 8.553 8.553 8.018 0.535 RESID 171 (A): N 120.265 120.265 119.627 0.638 RESID 171 (A): HA 4.722 4.722 4.439 0.283 RESID 171 (A): C 172.344 172.344 174.323 -1.979 RESID 171 (A): CA 51.087 51.087 49.516 1.571 RESID 171 (A): CB 18.119 18.119 19.801 -1.682 RESID 171 (A): H 7.726 7.726 7.179 0.547 RESID 172 (P): HA 4.671 4.671 5.096 -0.425 RESID 172 (P): C 175.260 175.260 176.208 -0.948 RESID 172 (P): CA 63.708 63.708 61.587 2.121 RESID 172 (P): CB 32.842 32.842 33.313 -0.471 RESID 173 (T): N 115.724 115.724 117.214 -1.490 RESID 173 (T): HA 4.610 4.610 4.517 0.093 RESID 173 (T): C 173.912 173.912 173.942 -0.030 RESID 173 (T): CA 61.959 61.959 62.856 -0.897 RESID 173 (T): CB 70.177 70.177 68.708 1.469 RESID 173 (T): H 8.795 8.795 9.013 -0.218 RESID 174 (L): N 129.818 129.818 131.174 -1.356 RESID 174 (L): HA 5.173 5.173 5.194 -0.021 RESID 174 (L): C 174.373 174.373 175.581 -1.208 RESID 174 (L): CA 53.342 53.342 53.892 -0.550 RESID 174 (L): CB 44.696 44.696 42.528 2.168 RESID 174 (L): H 9.348 9.348 9.291 0.057 RESID 175 (Q): N 124.824 124.824 128.149 -3.325 RESID 175 (Q): HA 5.249 5.249 4.685 0.564 RESID 175 (Q): C 175.058 175.058 174.980 0.078 RESID 175 (Q): CA 54.216 54.216 55.700 -1.484 RESID 175 (Q): CB 32.040 32.040 29.284 2.756 RESID 175 (Q): H 9.125 9.125 8.855 0.270 RESID 176 (M): N 121.856 121.856 123.263 -1.407 RESID 176 (M): HA 5.566 5.566 5.626 -0.060 RESID 176 (M): C 175.098 175.098 175.418 -0.320 RESID 176 (M): CA 54.701 54.701 54.071 0.630 RESID 176 (M): CB 38.939 38.939 37.627 1.312 RESID 176 (M): H 8.568 8.568 8.995 -0.427 RESID 177 (Q): N 118.183 118.183 120.372 -2.189 RESID 177 (Q): HA 5.036 5.036 4.662 0.374 RESID 177 (Q): C 173.115 173.115 173.230 -0.115 RESID 177 (Q): CA 55.541 55.541 56.102 -0.561 RESID 177 (Q): CB 33.539 33.539 32.769 0.770 RESID 177 (Q): H 9.143 9.143 9.117 0.026 RESID 178 (L): N 125.893 125.893 129.872 -3.979 RESID 178 (L): HA 5.226 5.226 5.383 -0.157 RESID 178 (L): C 173.835 173.835 174.904 -1.069 RESID 178 (L): CA 53.629 53.629 53.836 -0.207 RESID 178 (L): CB 45.966 45.966 44.202 1.764 RESID 178 (L): H 9.370 9.370 9.562 -0.192 RESID 179 (M): N 128.662 128.662 126.623 2.039 RESID 179 (M): HA 5.302 5.302 5.254 0.048 RESID 179 (M): C 175.640 175.640 174.745 0.895 RESID 179 (M): CA 54.025 54.025 54.475 -0.450 RESID 179 (M): CB 37.724 37.724 34.650 3.074 RESID 179 (M): H 9.795 9.795 8.563 1.232 RESID 180 (L): N 129.401 129.401 127.762 1.639 RESID 180 (L): HA 4.597 4.597 4.075 0.522 RESID 180 (L): C 176.629 176.629 176.321 0.308 RESID 180 (L): CA 54.600 54.600 55.468 -0.868 RESID 180 (L): CB 43.561 43.561 42.023 1.538 RESID 180 (L): H 9.019 9.019 9.049 -0.030 RESID 181 (V): N 130.670 130.670 126.122 4.548 RESID 181 (V): HA 3.304 3.304 3.920 -0.616 RESID 181 (V): C 176.273 176.273 176.775 -0.502 RESID 181 (V): CA 66.944 66.944 64.220 2.724 RESID 181 (V): CB 31.684 31.684 32.204 -0.520 RESID 181 (V): H 7.959 7.959 8.082 -0.123 RESID 182 (Q): N 115.912 115.912 118.374 -2.462 RESID 182 (Q): HA 3.982 3.982 4.009 -0.027 RESID 182 (Q): C 176.209 176.209 176.866 -0.657 RESID 182 (Q): CA 58.952 58.952 58.234 0.718 RESID 182 (Q): CB 29.156 29.156 28.698 0.458 RESID 182 (Q): H 8.373 8.373 8.004 0.369 RESID 183 (T): N 100.063 100.063 105.233 -5.170 RESID 183 (T): HA 4.585 4.585 4.407 0.178 RESID 183 (T): C 176.095 176.095 175.210 0.885 RESID 183 (T): CA 60.321 60.321 61.934 -1.613 RESID 183 (T): CB 71.074 71.074 70.764 0.310 RESID 183 (T): H 6.533 6.533 7.352 -0.819 RESID 184 (G): N 111.971 111.971 112.957 -0.986 RESID 184 (G): C 173.110 173.110 173.060 0.050 RESID 184 (G): CA 45.914 45.914 45.061 0.853 RESID 184 (G): H 8.490 8.490 8.341 0.149 RESID 185 (E): N 118.233 118.233 118.342 -0.109 RESID 185 (E): HA 4.320 4.320 4.715 -0.395 RESID 185 (E): C 175.662 175.662 175.169 0.493 RESID 185 (E): CA 55.482 55.482 54.148 1.334 RESID 185 (E): CB 31.430 31.430 31.824 -0.394 RESID 185 (E): H 7.600 7.600 7.731 -0.131 RESID 186 (I): N 123.086 123.086 122.210 0.876 RESID 186 (I): HA 4.561 4.561 4.447 0.114 RESID 186 (I): C 177.050 177.050 176.700 0.350 RESID 186 (I): CA 59.694 59.694 59.959 -0.265 RESID 186 (I): CB 35.584 35.584 36.749 -1.165 RESID 186 (I): H 8.821 8.821 8.647 0.174 RESID 187 (I): N 123.581 123.581 123.964 -0.383 RESID 187 (I): HA 4.559 4.559 4.523 0.036 RESID 187 (I): C 175.495 175.495 174.513 0.982 RESID 187 (I): CA 60.955 60.955 61.971 -1.016 RESID 187 (I): CB 39.334 39.334 39.904 -0.570 RESID 187 (I): H 8.785 8.785 9.069 -0.284 RESID 188 (W): N 121.352 121.352 121.163 0.189 RESID 188 (W): HA 4.532 4.532 5.025 -0.493 RESID 188 (W): C 173.125 173.125 174.145 -1.020 RESID 188 (W): CA 59.075 59.075 56.810 2.265 RESID 188 (W): CB 31.348 31.348 33.074 -1.726 RESID 188 (W): H 7.691 7.691 7.832 -0.141 RESID 189 (S): N 121.263 121.263 117.066 4.197 RESID 189 (S): HA 4.536 4.536 3.901 0.635 RESID 189 (S): C 171.152 171.152 171.533 -0.381 RESID 189 (S): CA 56.768 56.768 56.265 0.503 RESID 189 (S): CB 65.792 65.792 66.109 -0.317 RESID 189 (S): H 6.981 6.981 7.551 -0.570 RESID 190 (G): N 107.507 107.507 104.882 2.625 RESID 190 (G): C 171.156 171.156 171.875 -0.719 RESID 190 (G): CA 45.040 45.040 45.166 -0.126 RESID 190 (G): H 7.815 7.815 8.221 -0.406 RESID 191 (K): N 119.422 119.422 118.263 1.159 RESID 191 (K): HA 5.649 5.649 5.542 0.107 RESID 191 (K): C 175.758 175.758 175.132 0.626 RESID 191 (K): CA 54.875 54.875 55.041 -0.166 RESID 191 (K): CB 36.761 36.761 36.172 0.589 RESID 191 (K): H 8.293 8.293 8.323 -0.030 RESID 192 (G): N 110.603 110.603 107.088 3.515 RESID 192 (G): C 171.192 171.192 172.970 -1.778 RESID 192 (G): CA 45.379 45.379 45.528 -0.149 RESID 192 (G): H 8.914 8.914 8.484 0.430 RESID 193 (A): N 125.444 125.444 128.976 -3.532 RESID 193 (A): HA 4.685 4.685 4.971 -0.286 RESID 193 (A): C 176.861 176.861 177.649 -0.788 RESID 193 (A): CA 52.205 52.205 52.069 0.136 RESID 193 (A): CB 20.243 20.243 19.284 0.959 RESID 193 (A): H 8.360 8.360 8.460 -0.100 RESID 194 (V): N 122.659 122.659 122.608 0.051 RESID 194 (V): HA 4.220 4.220 4.211 0.009 RESID 194 (V): C 175.385 175.385 174.530 0.855 RESID 194 (V): CA 61.252 61.252 60.706 0.546 RESID 194 (V): CB 32.846 32.846 34.261 -1.415 RESID 194 (V): H 8.279 8.279 8.725 -0.446 RESID 195 (S): N 122.496 122.496 117.566 4.930 RESID 195 (S): HA 4.769 4.769 4.492 0.277 RESID 195 (S): C 174.298 174.298 172.850 1.448 RESID 195 (S): CA 57.364 57.364 56.795 0.568 RESID 195 (S): CB 64.988 64.988 64.537 0.451 RESID 195 (S): H 9.140 9.140 7.801 1.339 RESID 196 (Q): N 122.315 122.315 121.021 1.294 RESID 196 (Q): HA 4.530 4.530 4.177 0.353 RESID 196 (Q): C 175.370 175.370 174.943 0.427 RESID 196 (Q): CA 56.084 56.084 54.857 1.227 RESID 196 (Q): CB 30.901 30.901 30.023 0.878 RESID 196 (Q): H 8.700 8.700 8.411 0.289 N HA C CA CB H RESID 4 (M): 4.774 0.245 0.557 -1.211 1.030 -0.385 RESID 5 (V): 2.169 -0.052 -0.256 -0.058 0.691 0.421 RESID 6 (G): 2.476 ----- -0.087 0.184 ----- 0.497 RESID 7 (Q): -0.188 ----- -0.673 -0.686 0.711 0.104 RESID 8 (R): 0.793 0.176 0.405 -0.453 3.219 -0.201 RESID 9 (E): 0.820 ----- -0.868 -1.156 -0.479 0.083 RESID 12 (P): ----- -0.133 0.667 0.227 0.048 ----- RESID 13 (V): 2.112 -0.027 0.450 0.001 0.390 -0.030 RESID 14 (E): -0.439 -0.043 1.053 0.289 -1.774 -0.161 RESID 15 (E): ----- -0.091 -0.281 0.185 -0.711 ----- RESID 16 (V): -1.942 0.168 -0.630 -1.289 1.141 -0.318 RESID 17 (K): -0.652 0.157 -2.200 -4.719 1.490 -0.008 RESID 23 (P): ----- 0.003 0.396 0.349 -0.350 ----- RESID 24 (A): -0.308 0.026 -0.267 0.077 0.525 0.114 RESID 25 (E): -4.883 0.266 -0.188 -1.133 -0.596 -0.244 RESID 29 (P): ----- -0.042 ----- -0.873 0.132 ----- RESID 30 (V): 3.595 ----- ----- -0.022 -0.505 0.302 RESID 31 (P): ----- ----- 0.871 ----- ----- ----- RESID 32 (T): 2.683 -0.103 0.447 0.694 0.094 0.617 RESID 33 (V): 0.657 ----- 0.125 0.508 -0.543 -0.015 RESID 34 (P): ----- -0.102 1.147 0.077 0.011 ----- RESID 35 (S): -0.740 -0.191 1.073 -0.188 -0.716 -0.115 RESID 36 (V): -3.336 ----- 0.048 0.657 -0.119 -0.064 RESID 37 (P): ----- -0.232 0.589 0.687 -0.080 ----- RESID 38 (T): 0.065 -0.092 -0.253 -0.371 0.577 -0.024 RESID 39 (I): -1.990 0.197 -0.403 -0.161 0.732 -0.205 RESID 43 (P): ----- -0.063 1.049 0.576 -0.374 ----- RESID 44 (G): 1.390 ----- -0.858 0.279 ----- -0.184 RESID 45 (P): ----- -0.141 0.313 0.096 -0.318 ----- RESID 46 (I): -2.049 0.069 -0.208 -0.535 0.463 0.057 RESID 47 (E): 3.670 0.224 -0.098 -0.019 0.398 0.102 RESID 48 (H): -0.972 0.015 -0.751 -0.521 -1.999 0.510 RESID 49 (E): 0.693 -0.188 0.316 0.913 -1.626 -0.298 RESID 50 (D): -0.114 -0.115 0.786 0.246 0.727 0.025 RESID 51 (Q): 0.445 ----- 1.314 -0.353 0.305 0.064 RESID 52 (T): -0.035 -0.445 0.640 -0.181 -0.008 -0.320 RESID 53 (A): 0.809 -0.112 -0.373 0.490 -1.274 -0.241 RESID 57 (P): ----- -0.165 0.676 0.365 -0.201 ----- RESID 58 (H): 2.807 -0.222 -0.813 -0.172 -1.995 0.339 RESID 59 (I): 2.178 -0.185 -0.968 0.380 -0.076 -0.224 RESID 60 (R): 2.549 -0.100 -0.742 -1.514 0.482 -0.281 RESID 61 (H): 2.974 -0.598 -0.624 -0.924 -1.895 0.075 RESID 62 (Y): -3.259 -0.234 0.405 2.985 -1.699 -1.200 RESID 63 (D): -1.335 0.340 0.938 -1.127 -0.882 0.366 RESID 64 (W): -0.934 0.136 1.180 -0.670 0.614 -0.413 RESID 65 (N): 0.687 -0.251 -0.210 1.857 1.562 0.471 RESID 66 (G): -0.257 ----- 1.112 1.429 ----- 0.440 RESID 67 (A): -3.893 0.108 0.660 -0.001 1.002 -0.756 RESID 68 (M): -3.673 -0.037 -0.692 -0.225 0.536 -0.060 RESID 69 (Q): 0.055 -0.037 -0.400 0.737 -0.956 0.673 RESID 70 (P): ----- 0.076 1.374 0.007 -0.117 ----- RESID 71 (M): -0.652 -0.268 -1.069 0.911 1.000 -1.215 RESID 72 (V): -2.801 -0.148 -1.049 0.242 0.364 -0.508 RESID 73 (S): -1.892 -0.068 1.572 0.738 -0.307 -0.448 RESID 74 (K): 2.182 -0.183 -0.305 0.627 -0.247 0.311 RESID 75 (M): 2.658 -0.629 -0.201 0.869 0.786 -0.248 RESID 76 (L): -3.008 -0.540 0.160 1.822 -0.056 0.098 RESID 77 (G): -2.542 ----- 0.307 0.005 ----- -0.355 RESID 78 (A): 0.958 -0.298 0.844 0.738 -1.804 0.127 RESID 79 (D): 0.397 -0.231 1.107 -0.055 -0.384 -0.261 RESID 80 (G): -1.072 ----- 1.309 0.238 ----- 0.450 RESID 81 (V): 1.566 -1.148 0.328 2.366 -2.565 0.121 RESID 82 (T): 0.186 -0.125 1.104 0.071 -1.858 -0.142 RESID 83 (A): 2.650 0.240 -0.444 -0.034 -0.075 0.137 RESID 84 (G): -1.284 ----- 0.943 0.573 ----- -0.520 RESID 85 (S): -0.193 0.238 -1.563 1.910 0.047 0.031 RESID 86 (V): -0.229 0.540 1.725 1.440 -0.053 1.141 RESID 87 (L): -0.322 0.292 -0.357 0.922 4.683 0.262 RESID 88 (L): -1.598 0.101 -1.770 0.185 2.774 0.339 RESID 89 (V): 3.547 -0.030 -0.289 0.499 -0.451 0.898 RESID 90 (D): -1.132 0.033 -0.022 0.020 -0.584 -0.756 RESID 91 (S): 0.544 -0.096 -0.802 -1.160 -0.070 -0.656 RESID 92 (V): -0.886 -0.184 0.015 0.375 0.144 -1.093 RESID 93 (N): 4.075 -0.041 0.651 0.161 -0.386 -0.191 RESID 94 (N): 3.163 -0.087 -0.781 0.675 -0.404 0.293 RESID 95 (R): 4.097 0.087 0.044 -0.846 -1.558 0.213 RESID 96 (T): -5.123 0.731 -0.343 -1.038 1.413 0.292 RESID 97 (N): -3.544 0.108 0.711 -0.519 -1.454 -0.413 RESID 98 (G): 1.756 ----- -0.177 0.438 ----- 0.768 RESID 99 (S): 0.287 -1.050 -0.618 1.509 -1.304 0.186 RESID 100 (L): 2.966 -0.249 -0.899 1.067 0.029 -0.931 RESID 101 (N): 1.489 0.315 0.246 -0.420 -1.213 0.383 RESID 102 (A): 3.792 -0.089 1.041 -0.233 -0.530 0.481 RESID 103 (A): 4.053 0.193 1.321 1.297 -0.894 0.185 RESID 104 (E): 0.046 0.124 1.204 -0.785 0.606 -1.135 RESID 105 (A): 1.460 -0.372 -1.169 0.478 -1.417 -0.582 RESID 106 (T): -0.637 -0.348 -0.676 -0.070 0.382 -0.053 RESID 107 (E): -0.826 -0.017 -0.110 -0.123 -0.144 0.009 RESID 108 (T): -1.396 -0.086 -0.821 0.960 -0.144 -0.161 RESID 109 (L): 3.180 0.174 -0.933 -0.243 0.017 -0.850 RESID 110 (R): -0.413 -0.158 -0.212 1.065 0.344 0.540 RESID 111 (N): -0.757 -0.024 0.461 0.048 -0.526 0.274 RESID 112 (A): -0.691 0.058 0.104 -0.414 -1.221 -0.214 RESID 113 (L): -0.762 -0.057 -1.716 -1.004 3.046 -0.852 RESID 114 (A): -0.184 0.266 -0.228 -0.701 0.235 0.221 RESID 115 (N): -0.105 0.062 -1.095 -0.848 0.170 -0.100 RESID 116 (N): 0.514 -0.138 -0.435 1.982 0.151 0.417 RESID 117 (G): -2.565 ----- -0.472 -0.353 ----- 0.379 RESID 118 (K): 0.032 -0.111 -0.414 0.680 0.159 0.484 RESID 119 (F): -3.197 -0.349 0.190 0.574 0.473 0.759 RESID 120 (T): -0.416 -0.270 0.169 0.540 0.380 -0.571 RESID 121 (L): -1.708 0.410 1.305 0.263 -0.670 0.251 RESID 122 (V): 4.789 -0.278 1.737 2.063 -0.790 0.289 RESID 123 (S): 9.956 -0.121 -0.446 0.773 0.010 1.015 RESID 124 (A): -0.753 0.048 1.268 0.359 -0.198 0.080 RESID 125 (Q): 0.999 0.044 1.440 0.778 0.031 -0.171 RESID 126 (Q): 2.565 -0.272 1.162 1.095 -0.870 -0.008 RESID 127 (L): -2.527 -0.056 -0.354 -0.601 -0.056 -0.539 RESID 128 (S): 0.341 ----- 0.764 0.644 -0.213 0.877 RESID 129 (M): -0.096 0.155 -0.295 0.629 0.750 0.440 RESID 130 (A): 0.395 0.295 0.399 -0.476 1.353 -0.688 RESID 131 (K): -1.580 -0.127 -1.179 1.273 0.260 -0.133 RESID 132 (Q): 0.023 -0.109 1.202 0.820 -0.020 0.042 RESID 133 (Q): 1.777 0.025 -0.637 0.041 -0.428 -0.207 RESID 134 (L): 3.454 0.055 -0.995 -1.177 -0.153 -0.469 RESID 135 (G): 2.378 ----- -0.317 1.243 ----- -0.012 RESID 136 (L): -1.755 0.250 0.763 -1.397 0.088 0.040 RESID 137 (S): 6.209 -0.122 1.076 0.330 -1.246 0.326 RESID 138 (P): ----- -0.113 0.556 0.631 -0.235 ----- RESID 139 (Q): -2.148 -0.081 0.475 -1.162 -0.799 0.097 RESID 140 (D): 2.478 0.105 0.136 -0.564 -0.189 -0.094 RESID 141 (S): 5.912 0.376 -0.430 -1.728 1.339 0.949 RESID 142 (L): 1.094 -0.026 -1.219 -1.032 -0.878 0.051 RESID 143 (G): 0.025 ----- 0.595 -0.206 ----- -0.585 RESID 144 (T): -1.410 -0.162 0.384 0.952 -1.092 0.132 RESID 145 (R): -1.016 -0.129 -0.988 0.436 0.503 -0.134 RESID 146 (S): -1.199 -0.195 1.218 -0.079 -0.301 -0.278 RESID 147 (K): 0.856 0.030 -0.805 -0.358 -0.085 -0.537 RESID 148 (A): -1.789 -0.172 0.117 0.456 0.797 -0.318 RESID 149 (I): -2.304 -0.090 -0.616 -0.491 -0.172 -0.593 RESID 150 (G): -1.371 ----- 0.937 0.027 ----- -0.722 RESID 151 (I): -0.337 -0.020 -0.441 0.266 -0.609 0.580 RESID 152 (A): -0.944 -0.076 0.182 -0.368 1.022 -0.159 RESID 153 (R): 1.292 -0.096 1.227 1.061 -0.503 0.485 RESID 154 (N): 2.742 -0.136 1.017 1.918 0.856 -0.226 RESID 155 (V): -7.016 0.368 -0.535 -0.700 -1.243 0.132 RESID 156 (G): 1.741 ----- 1.065 0.933 ----- -0.268 RESID 157 (A): -0.938 -0.517 0.783 1.076 -1.647 0.200 RESID 158 (H): 2.753 -0.466 -0.037 -1.156 -0.613 -0.398 RESID 159 (Y): 0.137 0.860 -0.208 -1.751 1.924 -0.141 RESID 160 (V): 2.308 0.053 -0.892 0.404 -0.752 -0.094 RESID 161 (L): -0.856 0.234 0.082 -0.121 2.279 -0.211 RESID 162 (Y): 0.619 -0.007 0.108 -1.594 2.278 -0.214 RESID 163 (S): -1.887 0.152 0.207 2.257 2.119 0.274 RESID 164 (S): -1.504 0.148 -0.252 -1.050 0.090 0.537 RESID 165 (A): 4.840 -0.195 -1.505 -1.619 -2.291 0.561 RESID 166 (S): -0.994 -0.385 -1.252 0.395 -0.162 0.405 RESID 167 (G): -1.613 ----- 0.280 -0.950 ----- -0.439 RESID 168 (N): 4.190 -0.451 2.312 1.342 -1.094 0.648 RESID 169 (V): 0.278 -0.223 -0.997 -0.741 -0.317 0.330 RESID 170 (N): 1.808 0.196 1.868 -0.714 0.160 0.535 RESID 171 (A): 0.638 0.283 -1.979 1.571 -1.682 0.547 RESID 172 (P): ----- -0.425 -0.948 2.121 -0.471 ----- RESID 173 (T): -1.490 0.093 -0.030 -0.897 1.469 -0.218 RESID 174 (L): -1.356 -0.021 -1.208 -0.550 2.168 0.057 RESID 175 (Q): -3.325 0.564 0.078 -1.484 2.756 0.270 RESID 176 (M): -1.407 -0.060 -0.320 0.630 1.312 -0.427 RESID 177 (Q): -2.189 0.374 -0.115 -0.561 0.770 0.026 RESID 178 (L): -3.979 -0.157 -1.069 -0.207 1.764 -0.192 RESID 179 (M): 2.039 0.048 0.895 -0.450 3.074 1.232 RESID 180 (L): 1.639 0.522 0.308 -0.868 1.538 -0.030 RESID 181 (V): 4.548 -0.616 -0.502 2.724 -0.520 -0.123 RESID 182 (Q): -2.462 -0.027 -0.657 0.718 0.458 0.369 RESID 183 (T): -5.170 0.178 0.885 -1.613 0.310 -0.819 RESID 184 (G): -0.986 ----- 0.050 0.853 ----- 0.149 RESID 185 (E): -0.109 -0.395 0.493 1.334 -0.394 -0.131 RESID 186 (I): 0.876 0.114 0.350 -0.265 -1.165 0.174 RESID 187 (I): -0.383 0.036 0.982 -1.016 -0.570 -0.284 RESID 188 (W): 0.189 -0.493 -1.020 2.265 -1.726 -0.141 RESID 189 (S): 4.197 0.635 -0.381 0.503 -0.317 -0.570 RESID 190 (G): 2.625 ----- -0.719 -0.126 ----- -0.406 RESID 191 (K): 1.159 0.107 0.626 -0.166 0.589 -0.030 RESID 192 (G): 3.515 ----- -1.778 -0.149 ----- 0.430 RESID 193 (A): -3.532 -0.286 -0.788 0.136 0.959 -0.100 RESID 194 (V): 0.051 0.009 0.855 0.546 -1.415 -0.446 RESID 195 (S): 4.930 0.277 1.448 0.568 0.451 1.339 RESID 196 (Q): 1.294 0.353 0.427 1.227 0.878 0.289 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 164 Average Difference: -0.282 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 186 Average Difference: 0.007 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 176 Average Difference: -0.043 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 177 Average Difference: -0.115 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 161 Average Difference: -0.019 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 164 Average Difference: 0.002 +/- 0.462 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.372 0.302 RESID 3 (H): C 173.984 173.984 173.640 0.344 RESID 3 (H): CA 55.399 55.399 56.486 -1.087 RESID 3 (H): CB 29.078 29.078 28.049 1.029 RESID 4 (M): N 122.806 122.806 121.369 1.437 RESID 4 (M): HA 4.485 4.485 4.787 -0.302 RESID 4 (M): C 175.849 175.849 175.023 0.826 RESID 4 (M): CA 55.353 55.353 55.632 -0.279 RESID 4 (M): CB 33.158 33.158 32.607 0.551 RESID 4 (M): H 8.424 8.424 8.563 -0.139 RESID 5 (V): N 122.038 122.038 119.642 2.396 RESID 5 (V): HA 4.075 4.075 4.219 -0.144 RESID 5 (V): C 176.576 176.576 174.944 1.632 RESID 5 (V): CA 62.630 62.630 62.419 0.211 RESID 5 (V): CB 32.769 32.769 32.797 -0.028 RESID 5 (V): H 8.226 8.226 7.909 0.317 RESID 6 (G): N 112.836 112.836 108.643 4.193 RESID 6 (G): C 173.893 173.893 173.392 0.501 RESID 6 (G): CA 45.246 45.246 44.768 0.478 RESID 6 (G): H 8.502 8.502 7.842 0.660 RESID 7 (Q): N 119.793 119.793 120.513 -0.720 RESID 7 (Q): C 175.757 175.757 176.102 -0.345 RESID 7 (Q): CA 55.645 55.645 55.595 0.050 RESID 7 (Q): CB 29.790 29.790 29.081 0.709 RESID 7 (Q): H 8.116 8.116 8.382 -0.266 RESID 8 (R): N 122.587 122.587 123.038 -0.451 RESID 8 (R): HA 4.313 4.313 4.091 0.222 RESID 8 (R): C 175.932 175.932 175.540 0.392 RESID 8 (R): CA 56.069 56.069 56.374 -0.305 RESID 8 (R): CB 30.942 30.942 27.387 3.555 RESID 8 (R): H 8.398 8.398 8.780 -0.382 RESID 9 (E): N 123.302 123.302 120.906 2.396 RESID 9 (E): C 174.195 174.195 176.091 -1.896 RESID 9 (E): CA 54.026 54.026 55.370 -1.343 RESID 9 (E): CB 29.231 29.231 29.719 -0.488 RESID 9 (E): H 8.391 8.391 8.364 0.027 RESID 12 (P): HA 4.419 4.419 4.717 -0.298 RESID 12 (P): C 176.901 176.901 176.198 0.703 RESID 12 (P): CA 63.035 63.035 62.482 0.553 RESID 12 (P): CB 32.013 32.013 32.376 -0.363 RESID 13 (V): N 120.126 120.126 116.481 3.645 RESID 13 (V): HA 4.045 4.045 4.369 -0.324 RESID 13 (V): C 176.109 176.109 175.544 0.565 RESID 13 (V): CA 62.376 62.376 61.877 0.499 RESID 13 (V): CB 32.756 32.756 32.911 -0.155 RESID 13 (V): H 8.122 8.122 7.913 0.209 RESID 14 (E): N 124.120 124.120 120.131 3.989 RESID 14 (E): HA 4.318 4.318 4.134 0.184 RESID 14 (E): C 175.866 175.866 175.710 0.156 RESID 14 (E): CA 55.975 55.975 56.639 -0.664 RESID 14 (E): CB 29.928 29.928 29.920 0.008 RESID 14 (E): H 8.363 8.363 8.610 -0.247 RESID 15 (E): HA 4.306 4.306 4.370 -0.064 RESID 15 (E): C 175.899 175.899 176.096 -0.197 RESID 15 (E): CA 56.101 56.101 55.601 0.500 RESID 15 (E): CB 29.999 29.999 28.773 1.226 RESID 16 (V): N 122.468 122.468 124.641 -2.173 RESID 16 (V): HA 4.057 4.057 4.036 0.021 RESID 16 (V): C 175.740 175.740 175.503 0.237 RESID 16 (V): CA 62.320 62.320 62.939 -0.619 RESID 16 (V): CB 32.687 32.687 32.202 0.485 RESID 16 (V): H 8.176 8.176 8.209 -0.033 RESID 17 (K): N 126.968 126.968 129.464 -2.496 RESID 17 (K): HA 4.597 4.597 4.655 -0.058 RESID 17 (K): C 174.199 174.199 174.559 -0.360 RESID 17 (K): CA 53.895 53.895 54.575 -0.680 RESID 17 (K): CB 32.620 32.620 32.994 -0.374 RESID 17 (K): H 8.369 8.369 8.567 -0.198 RESID 23 (P): HA 4.382 4.382 4.396 -0.014 RESID 23 (P): C 176.407 176.407 175.611 0.796 RESID 23 (P): CA 63.038 63.038 63.205 -0.167 RESID 23 (P): CB 32.117 32.117 32.063 0.054 RESID 24 (A): N 124.440 124.440 120.341 4.099 RESID 24 (A): HA 4.278 4.278 4.187 0.091 RESID 24 (A): C 177.471 177.471 177.046 0.425 RESID 24 (A): CA 52.324 52.324 52.522 -0.198 RESID 24 (A): CB 19.340 19.340 17.698 1.642 RESID 24 (A): H 8.345 8.345 8.188 0.157 RESID 25 (E): N 120.662 120.662 119.402 1.260 RESID 25 (E): HA 4.612 4.612 4.398 0.214 RESID 25 (E): C 174.313 174.313 175.748 -1.435 RESID 25 (E): CA 53.742 53.742 54.414 -0.672 RESID 25 (E): CB 29.088 29.088 30.100 -1.012 RESID 25 (E): H 8.219 8.219 8.406 -0.187 RESID 29 (P): HA 4.419 4.419 4.307 0.112 RESID 29 (P): CA 62.995 62.995 63.814 -0.819 RESID 29 (P): CB 32.062 32.062 31.971 0.091 RESID 30 (V): N 121.551 121.551 113.684 7.867 RESID 30 (V): CA 59.806 59.806 58.714 1.092 RESID 30 (V): CB 32.511 32.511 33.073 -0.562 RESID 30 (V): H 8.161 8.161 7.588 0.573 RESID 31 (P): C 176.894 176.894 176.288 0.606 RESID 32 (T): N 115.226 115.226 116.075 -0.849 RESID 32 (T): HA 4.276 4.276 4.364 -0.088 RESID 32 (T): C 174.345 174.345 174.195 0.150 RESID 32 (T): CA 61.925 61.925 61.437 0.488 RESID 32 (T): CB 69.930 69.930 69.967 -0.037 RESID 32 (T): H 8.184 8.184 7.598 0.586 RESID 33 (V): N 123.624 123.624 119.060 4.564 RESID 33 (V): C 174.291 174.291 173.876 0.415 RESID 33 (V): CA 59.600 59.600 59.176 0.423 RESID 33 (V): CB 32.697 32.697 31.703 0.994 RESID 33 (V): H 8.097 8.097 8.022 0.075 RESID 34 (P): HA 4.425 4.425 4.463 -0.038 RESID 34 (P): C 176.745 176.745 175.970 0.775 RESID 34 (P): CA 63.203 63.203 63.101 0.102 RESID 34 (P): CB 32.217 32.217 32.334 -0.117 RESID 35 (S): N 116.407 116.407 118.183 -1.776 RESID 35 (S): HA 4.427 4.427 4.362 0.065 RESID 35 (S): C 174.178 174.178 174.660 -0.482 RESID 35 (S): CA 58.196 58.196 58.441 -0.245 RESID 35 (S): CB 63.911 63.911 63.824 0.087 RESID 35 (S): H 8.316 8.316 8.288 0.028 RESID 36 (V): N 122.591 122.591 119.160 3.431 RESID 36 (V): C 174.385 174.385 174.445 -0.060 RESID 36 (V): CA 59.656 59.656 59.364 0.292 RESID 36 (V): CB 32.719 32.719 31.328 1.391 RESID 36 (V): H 8.047 8.047 8.146 -0.099 RESID 37 (P): HA 4.421 4.421 4.420 0.001 RESID 37 (P): C 176.894 176.894 176.779 0.115 RESID 37 (P): CA 63.203 63.203 64.174 -0.971 RESID 37 (P): CB 32.217 32.217 32.203 0.014 RESID 38 (T): N 115.193 115.193 110.093 5.100 RESID 38 (T): HA 4.273 4.273 4.382 -0.109 RESID 38 (T): C 174.267 174.267 172.324 1.943 RESID 38 (T): CA 61.924 61.924 60.805 1.119 RESID 38 (T): CB 69.928 69.928 69.981 -0.053 RESID 38 (T): H 8.185 8.185 7.465 0.720 RESID 39 (I): N 124.643 124.643 124.845 -0.202 RESID 39 (I): HA 4.488 4.488 4.433 0.055 RESID 39 (I): C 174.378 174.378 175.067 -0.689 RESID 39 (I): CA 58.549 58.549 58.664 -0.116 RESID 39 (I): CB 38.787 38.787 38.431 0.356 RESID 39 (I): H 8.105 8.105 8.370 -0.265 RESID 43 (P): HA 4.436 4.436 4.477 -0.041 RESID 43 (P): C 177.013 177.013 175.964 1.049 RESID 43 (P): CA 63.271 63.271 62.968 0.303 RESID 43 (P): CB 32.178 32.178 32.401 -0.223 RESID 44 (G): N 109.111 109.111 108.751 0.360 RESID 44 (G): C 171.702 171.702 171.861 -0.159 RESID 44 (G): CA 44.517 44.517 44.947 -0.430 RESID 44 (G): H 8.193 8.193 8.312 -0.119 RESID 45 (P): HA 4.424 4.424 4.733 -0.309 RESID 45 (P): C 176.988 176.988 176.945 0.043 RESID 45 (P): CA 63.072 63.072 62.775 0.297 RESID 45 (P): CB 32.063 32.063 32.316 -0.252 RESID 46 (I): N 120.850 120.850 124.353 -3.503 RESID 46 (I): HA 4.097 4.097 3.979 0.118 RESID 46 (I): C 176.217 176.217 176.773 -0.556 RESID 46 (I): CA 61.129 61.129 61.712 -0.583 RESID 46 (I): CB 38.700 38.700 37.816 0.884 RESID 46 (I): H 8.165 8.165 8.360 -0.195 RESID 47 (E): N 124.520 124.520 120.451 4.069 RESID 47 (E): HA 4.288 4.288 4.084 0.204 RESID 47 (E): C 175.841 175.841 176.032 -0.191 RESID 47 (E): CA 56.080 56.080 56.343 -0.263 RESID 47 (E): CB 29.777 29.777 29.358 0.419 RESID 47 (E): H 8.356 8.356 8.349 0.007 RESID 48 (H): N 119.469 119.469 120.458 -0.989 RESID 48 (H): HA 4.673 4.673 4.727 -0.054 RESID 48 (H): C 174.208 174.208 174.727 -0.519 RESID 48 (H): CA 55.247 55.247 55.675 -0.428 RESID 48 (H): CB 29.080 29.080 31.083 -2.003 RESID 48 (H): H 8.490 8.490 8.040 0.450 RESID 49 (E): N 122.320 122.320 119.601 2.719 RESID 49 (E): HA 4.313 4.313 4.570 -0.257 RESID 49 (E): C 175.778 175.778 175.171 0.607 RESID 49 (E): CA 56.281 56.281 55.214 1.067 RESID 49 (E): CB 29.736 29.736 32.845 -3.109 RESID 49 (E): H 8.494 8.494 8.754 -0.260 RESID 50 (D): N 121.363 121.363 120.630 0.733 RESID 50 (D): HA 4.598 4.598 4.698 -0.100 RESID 50 (D): C 176.075 176.075 176.122 -0.047 RESID 50 (D): CA 54.220 54.220 53.846 0.374 RESID 50 (D): CB 40.686 40.686 41.423 -0.737 RESID 50 (D): H 8.504 8.504 8.508 -0.004 RESID 51 (Q): N 120.912 120.912 118.185 2.727 RESID 51 (Q): C 176.088 176.088 176.062 0.026 RESID 51 (Q): CA 55.993 55.993 57.884 -1.891 RESID 51 (Q): CB 29.448 29.448 27.877 1.571 RESID 51 (Q): H 8.378 8.378 8.327 0.051 RESID 52 (T): N 115.165 115.165 113.248 1.917 RESID 52 (T): HA 4.272 4.272 4.514 -0.242 RESID 52 (T): C 173.951 173.951 173.513 0.438 RESID 52 (T): CA 61.933 61.933 61.316 0.617 RESID 52 (T): CB 69.862 69.862 70.357 -0.495 RESID 52 (T): H 8.185 8.185 7.904 0.281 RESID 53 (A): N 127.799 127.799 124.595 3.204 RESID 53 (A): HA 4.571 4.571 4.785 -0.214 RESID 53 (A): C 174.813 174.813 175.419 -0.606 RESID 53 (A): CA 50.362 50.362 50.677 -0.315 RESID 53 (A): CB 18.247 18.247 18.320 -0.073 RESID 53 (A): H 8.164 8.164 8.678 -0.514 RESID 57 (P): HA 4.366 4.366 4.552 -0.186 RESID 57 (P): C 176.585 176.585 175.864 0.721 RESID 57 (P): CA 62.976 62.976 62.753 0.223 RESID 57 (P): CB 32.120 32.120 32.480 -0.360 RESID 58 (H): N 118.990 118.990 117.779 1.211 RESID 58 (H): HA 4.674 4.674 4.870 -0.196 RESID 58 (H): C 173.957 173.957 175.127 -1.170 RESID 58 (H): CA 55.075 55.075 55.654 -0.579 RESID 58 (H): CB 29.079 29.079 31.579 -2.501 RESID 58 (H): H 8.486 8.486 8.467 0.019 RESID 59 (I): N 123.937 123.937 121.115 2.822 RESID 59 (I): HA 4.068 4.068 4.314 -0.246 RESID 59 (I): C 175.517 175.517 176.482 -0.965 RESID 59 (I): CA 60.640 60.640 60.886 -0.246 RESID 59 (I): CB 38.691 38.691 38.813 -0.122 RESID 59 (I): H 8.187 8.187 8.495 -0.308 RESID 60 (R): N 125.434 125.434 124.330 1.104 RESID 60 (R): HA 4.205 4.205 4.391 -0.186 RESID 60 (R): C 174.903 174.903 175.440 -0.537 RESID 60 (R): CA 55.609 55.609 56.631 -1.022 RESID 60 (R): CB 31.425 31.425 30.983 0.442 RESID 60 (R): H 8.303 8.303 8.564 -0.261 RESID 61 (H): N 119.416 119.416 118.058 1.358 RESID 61 (H): HA 4.872 4.872 5.475 -0.603 RESID 61 (H): C 173.552 173.552 174.088 -0.536 RESID 61 (H): CA 54.172 54.172 55.214 -1.042 RESID 61 (H): CB 30.510 30.510 32.920 -2.410 RESID 61 (H): H 8.535 8.535 8.549 -0.014 RESID 62 (Y): N 120.068 120.068 123.377 -3.309 RESID 62 (Y): HA 4.477 4.477 4.686 -0.209 RESID 62 (Y): C 175.754 175.754 175.237 0.517 RESID 62 (Y): CA 57.322 57.322 54.417 2.905 RESID 62 (Y): CB 38.989 38.989 40.733 -1.744 RESID 62 (Y): H 8.689 8.689 9.530 -0.841 RESID 63 (D): N 121.402 121.402 122.918 -1.516 RESID 63 (D): HA 5.013 5.013 4.675 0.338 RESID 63 (D): C 177.664 177.664 176.777 0.887 RESID 63 (D): CA 51.243 51.243 52.608 -1.365 RESID 63 (D): CB 38.148 38.148 39.173 -1.025 RESID 63 (D): H 8.625 8.625 8.211 0.414 RESID 64 (W): N 124.289 124.289 125.230 -0.941 RESID 64 (W): HA 4.407 4.407 4.253 0.154 RESID 64 (W): C 179.011 179.011 177.883 1.128 RESID 64 (W): CA 60.455 60.455 61.242 -0.787 RESID 64 (W): CB 29.994 29.994 29.364 0.630 RESID 64 (W): H 7.801 7.801 8.280 -0.479 RESID 65 (N): N 117.954 117.954 117.409 0.545 RESID 65 (N): HA 4.211 4.211 4.432 -0.221 RESID 65 (N): C 177.015 177.015 177.374 -0.359 RESID 65 (N): CA 57.907 57.907 56.218 1.689 RESID 65 (N): CB 39.560 39.560 37.981 1.579 RESID 65 (N): H 9.399 9.399 8.881 0.518 RESID 66 (G): N 106.308 106.308 106.717 -0.409 RESID 66 (G): C 175.349 175.349 174.363 0.986 RESID 66 (G): CA 47.020 47.020 45.747 1.273 RESID 66 (G): H 8.333 8.333 7.911 0.422 RESID 67 (A): N 119.330 119.330 123.156 -3.826 RESID 67 (A): HA 4.547 4.547 4.417 0.130 RESID 67 (A): C 179.562 179.562 178.946 0.616 RESID 67 (A): CA 53.422 53.422 53.505 -0.083 RESID 67 (A): CB 20.778 20.778 19.749 1.029 RESID 67 (A): H 7.123 7.123 7.883 -0.760 RESID 68 (M): N 114.685 114.685 118.572 -3.887 RESID 68 (M): HA 4.018 4.018 4.052 -0.034 RESID 68 (M): C 177.663 177.663 178.383 -0.720 RESID 68 (M): CA 59.740 59.740 59.935 -0.195 RESID 68 (M): CB 33.145 33.145 32.621 0.524 RESID 68 (M): H 8.717 8.717 8.653 0.064 RESID 69 (Q): N 118.509 118.509 118.515 -0.006 RESID 69 (Q): HA 4.032 4.032 4.075 -0.043 RESID 69 (Q): C 175.803 175.803 176.336 -0.533 RESID 69 (Q): CA 61.868 61.868 61.101 0.767 RESID 69 (Q): CB 25.159 25.159 26.098 -0.939 RESID 69 (Q): H 8.711 8.711 7.990 0.721 RESID 70 (P): HA 4.408 4.408 4.330 0.078 RESID 70 (P): C 179.663 179.663 178.669 0.994 RESID 70 (P): CA 65.622 65.622 65.665 -0.043 RESID 70 (P): CB 31.139 31.139 31.291 -0.152 RESID 71 (M): N 116.081 116.081 117.275 -1.194 RESID 71 (M): HA 4.158 4.158 4.393 -0.235 RESID 71 (M): C 177.129 177.129 178.378 -1.249 RESID 71 (M): CA 59.926 59.926 59.202 0.724 RESID 71 (M): CB 34.221 34.221 33.139 1.082 RESID 71 (M): H 6.676 6.676 7.886 -1.210 RESID 72 (V): N 118.411 118.411 120.561 -2.150 RESID 72 (V): HA 3.293 3.293 3.355 -0.062 RESID 72 (V): C 177.179 177.179 178.207 -1.028 RESID 72 (V): CA 66.777 66.777 66.519 0.258 RESID 72 (V): CB 31.349 31.349 31.223 0.126 RESID 72 (V): H 8.362 8.362 8.941 -0.579 RESID 73 (S): N 112.325 112.325 113.794 -1.469 RESID 73 (S): HA 4.007 4.007 4.075 -0.068 RESID 73 (S): C 177.098 177.098 175.688 1.410 RESID 73 (S): CA 62.030 62.030 61.109 0.921 RESID 73 (S): CB 62.717 62.717 62.989 -0.272 RESID 73 (S): H 7.751 7.751 8.174 -0.423 RESID 74 (K): N 120.769 120.769 118.649 2.120 RESID 74 (K): HA 4.012 4.012 4.206 -0.194 RESID 74 (K): C 178.827 178.827 179.255 -0.428 RESID 74 (K): CA 58.879 58.879 58.392 0.487 RESID 74 (K): CB 32.532 32.532 32.841 -0.309 RESID 74 (K): H 7.402 7.402 7.268 0.134 RESID 75 (M): N 122.438 122.438 120.359 2.079 RESID 75 (M): HA 1.930 1.930 2.728 -0.798 RESID 75 (M): C 177.036 177.036 177.384 -0.348 RESID 75 (M): CA 58.624 58.624 57.846 0.778 RESID 75 (M): CB 32.344 32.344 31.642 0.702 RESID 75 (M): H 7.737 7.737 8.079 -0.342 RESID 76 (L): N 114.339 114.339 117.694 -3.355 RESID 76 (L): HA 3.737 3.737 4.169 -0.432 RESID 76 (L): C 177.596 177.596 177.027 0.569 RESID 76 (L): CA 56.513 56.513 54.383 2.130 RESID 76 (L): CB 41.591 41.591 40.672 0.919 RESID 76 (L): H 7.497 7.497 7.498 -0.001 RESID 77 (G): N 104.177 104.177 104.881 -0.704 RESID 77 (G): C 174.095 174.095 173.788 0.307 RESID 77 (G): CA 44.540 44.540 44.405 0.135 RESID 77 (G): H 7.297 7.297 7.503 -0.206 RESID 78 (A): N 124.611 124.611 124.128 0.483 RESID 78 (A): HA 4.325 4.325 4.403 -0.078 RESID 78 (A): C 177.664 177.664 176.251 1.413 RESID 78 (A): CA 52.321 52.321 51.692 0.629 RESID 78 (A): CB 19.084 19.084 20.606 -1.522 RESID 78 (A): H 7.285 7.285 7.147 0.138 RESID 79 (D): N 121.546 121.546 120.079 1.467 RESID 79 (D): HA 4.427 4.427 4.617 -0.190 RESID 79 (D): C 177.171 177.171 176.122 1.049 RESID 79 (D): CA 55.605 55.605 54.772 0.833 RESID 79 (D): CB 40.492 40.492 41.259 -0.767 RESID 79 (D): H 8.538 8.538 8.752 -0.214 RESID 80 (G): N 109.725 109.725 112.174 -2.449 RESID 80 (G): C 174.559 174.559 173.388 1.171 RESID 80 (G): CA 45.405 45.405 44.957 0.448 RESID 80 (G): H 8.610 8.610 8.059 0.551 RESID 81 (V): N 122.083 122.083 120.807 1.276 RESID 81 (V): HA 3.800 3.800 4.685 -0.885 RESID 81 (V): C 175.283 175.283 174.674 0.609 RESID 81 (V): CA 63.250 63.250 60.978 2.272 RESID 81 (V): CB 31.402 31.402 33.409 -2.007 RESID 81 (V): H 7.489 7.489 7.332 0.157 RESID 82 (T): N 122.356 122.356 120.784 1.572 RESID 82 (T): HA 4.396 4.396 4.533 -0.137 RESID 82 (T): C 174.325 174.325 173.222 1.103 RESID 82 (T): CA 61.072 61.072 61.085 -0.013 RESID 82 (T): CB 70.156 70.156 71.405 -1.249 RESID 82 (T): H 7.864 7.864 7.843 0.021 RESID 83 (A): N 130.021 130.021 126.609 3.412 RESID 83 (A): HA 3.973 3.973 3.788 0.185 RESID 83 (A): C 177.978 177.978 178.347 -0.369 RESID 83 (A): CA 52.948 52.948 52.998 -0.050 RESID 83 (A): CB 18.468 18.468 18.585 -0.117 RESID 83 (A): H 8.729 8.729 8.671 0.058 RESID 84 (G): N 110.093 110.093 112.034 -1.941 RESID 84 (G): C 174.787 174.787 174.004 0.783 RESID 84 (G): CA 45.210 45.210 44.956 0.254 RESID 84 (G): H 8.675 8.675 8.802 -0.127 RESID 85 (S): N 115.189 115.189 115.827 -0.638 RESID 85 (S): HA 4.569 4.569 4.484 0.085 RESID 85 (S): C 172.491 172.491 173.705 -1.214 RESID 85 (S): CA 59.099 59.099 57.155 1.944 RESID 85 (S): CB 65.399 65.399 64.963 0.436 RESID 85 (S): H 7.452 7.452 7.467 -0.015 RESID 86 (V): N 124.331 124.331 124.722 -0.391 RESID 86 (V): HA 4.879 4.879 4.299 0.580 RESID 86 (V): C 176.013 176.013 174.518 1.495 RESID 86 (V): CA 62.853 62.853 61.800 1.053 RESID 86 (V): CB 32.239 32.239 32.609 -0.370 RESID 86 (V): H 9.431 9.431 8.335 1.096 RESID 87 (L): N 130.783 130.783 130.872 -0.089 RESID 87 (L): HA 4.810 4.810 4.590 0.220 RESID 87 (L): C 173.896 173.896 174.138 -0.242 RESID 87 (L): CA 53.442 53.442 52.566 0.877 RESID 87 (L): CB 46.178 46.178 42.517 3.661 RESID 87 (L): H 9.198 9.198 9.072 0.126 RESID 88 (L): N 128.383 128.383 129.472 -1.089 RESID 88 (L): HA 4.453 4.453 4.411 0.042 RESID 88 (L): C 173.805 173.805 174.972 -1.167 RESID 88 (L): CA 54.418 54.418 54.423 -0.005 RESID 88 (L): CB 43.743 43.743 40.869 2.874 RESID 88 (L): H 8.309 8.309 8.363 -0.054 RESID 89 (V): N 128.767 128.767 126.084 2.683 RESID 89 (V): HA 3.950 3.950 3.781 0.169 RESID 89 (V): C 174.512 174.512 174.643 -0.131 RESID 89 (V): CA 62.122 62.122 62.071 0.051 RESID 89 (V): CB 32.017 32.017 32.422 -0.406 RESID 89 (V): H 8.767 8.767 7.925 0.842 RESID 90 (D): N 126.887 126.887 127.699 -0.812 RESID 90 (D): HA 4.583 4.583 4.563 0.020 RESID 90 (D): C 175.333 175.333 175.532 -0.199 RESID 90 (D): CA 53.311 53.311 53.511 -0.200 RESID 90 (D): CB 42.066 42.066 42.615 -0.549 RESID 90 (D): H 7.857 7.857 8.467 -0.610 RESID 91 (S): N 116.168 116.168 113.644 2.524 RESID 91 (S): HA 4.238 4.238 4.350 -0.112 RESID 91 (S): C 174.271 174.271 174.798 -0.527 RESID 91 (S): CA 58.589 58.589 59.551 -0.962 RESID 91 (S): CB 63.647 63.647 63.610 0.037 RESID 91 (S): H 7.701 7.701 8.328 -0.627 RESID 92 (V): N 124.074 124.074 120.843 3.231 RESID 92 (V): HA 3.711 3.711 3.984 -0.273 RESID 92 (V): C 175.840 175.840 175.811 0.029 RESID 92 (V): CA 62.687 62.687 62.474 0.213 RESID 92 (V): CB 31.163 31.163 32.052 -0.889 RESID 92 (V): H 7.869 7.869 8.808 -0.939 RESID 93 (N): N 126.619 126.619 124.231 2.388 RESID 93 (N): HA 4.689 4.689 4.807 -0.118 RESID 93 (N): C 174.982 174.982 174.244 0.738 RESID 93 (N): CA 52.616 52.616 52.508 0.108 RESID 93 (N): CB 40.407 40.407 40.870 -0.463 RESID 93 (N): H 8.336 8.336 8.688 -0.352 RESID 94 (N): N 122.103 122.103 119.088 3.015 RESID 94 (N): HA 4.870 4.870 4.944 -0.074 RESID 94 (N): C 174.382 174.382 175.151 -0.769 RESID 94 (N): CA 53.069 53.069 52.377 0.692 RESID 94 (N): CB 38.126 38.126 38.530 -0.404 RESID 94 (N): H 9.086 9.086 8.818 0.268 RESID 95 (R): N 128.351 128.351 124.072 4.279 RESID 95 (R): HA 4.766 4.766 4.684 0.082 RESID 95 (R): C 177.101 177.101 177.127 -0.026 RESID 95 (R): CA 54.709 54.709 55.540 -0.831 RESID 95 (R): CB 29.410 29.410 31.078 -1.668 RESID 95 (R): H 9.282 9.282 9.048 0.234 RESID 96 (T): N 111.421 111.421 116.594 -5.173 RESID 96 (T): HA 4.881 4.881 4.144 0.737 RESID 96 (T): C 174.207 174.207 174.491 -0.284 RESID 96 (T): CA 61.844 61.844 62.950 -1.107 RESID 96 (T): CB 71.436 71.436 70.038 1.398 RESID 96 (T): H 7.879 7.879 7.593 0.286 RESID 97 (N): N 115.266 115.266 119.026 -3.760 RESID 97 (N): HA 4.717 4.717 4.648 0.069 RESID 97 (N): C 175.369 175.369 174.535 0.834 RESID 97 (N): CA 52.774 52.774 53.285 -0.511 RESID 97 (N): CB 37.321 37.321 38.825 -1.504 RESID 97 (N): H 8.256 8.256 8.704 -0.448 RESID 98 (G): N 108.006 108.006 105.689 2.317 RESID 98 (G): C 171.871 171.871 172.420 -0.549 RESID 98 (G): CA 45.397 45.397 44.570 0.827 RESID 98 (G): H 8.190 8.190 7.495 0.695 RESID 99 (S): N 116.352 116.352 116.355 -0.003 RESID 99 (S): HA 4.451 4.451 5.565 -1.114 RESID 99 (S): C 172.970 172.970 173.879 -0.909 RESID 99 (S): CA 58.220 58.220 57.051 1.169 RESID 99 (S): CB 63.832 63.832 65.125 -1.293 RESID 99 (S): H 8.513 8.513 8.239 0.274 RESID 100 (L): N 121.645 121.645 120.218 1.427 RESID 100 (L): HA 4.621 4.621 4.940 -0.319 RESID 100 (L): C 175.209 175.209 176.018 -0.809 RESID 100 (L): CA 54.669 54.669 53.557 1.112 RESID 100 (L): CB 45.025 45.025 44.786 0.239 RESID 100 (L): H 7.654 7.654 8.669 -1.015 RESID 101 (N): N 120.626 120.626 120.047 0.579 RESID 101 (N): HA 4.922 4.922 4.842 0.080 RESID 101 (N): C 175.370 175.370 175.647 -0.277 RESID 101 (N): CA 52.275 52.275 52.276 -0.001 RESID 101 (N): CB 36.776 36.776 37.932 -1.156 RESID 101 (N): H 9.196 9.196 8.770 0.426 RESID 102 (A): N 130.306 130.306 127.155 3.151 RESID 102 (A): HA 3.641 3.641 3.789 -0.148 RESID 102 (A): C 178.968 178.968 177.903 1.065 RESID 102 (A): CA 54.255 54.255 54.115 0.140 RESID 102 (A): CB 18.233 18.233 18.677 -0.444 RESID 102 (A): H 8.444 8.444 8.349 0.095 RESID 103 (A): N 124.649 124.649 121.022 3.627 RESID 103 (A): HA 4.203 4.203 3.988 0.215 RESID 103 (A): C 180.431 180.431 178.809 1.622 RESID 103 (A): CA 55.545 55.545 54.299 1.246 RESID 103 (A): CB 17.534 17.534 18.362 -0.828 RESID 103 (A): H 8.397 8.397 7.713 0.684 RESID 104 (E): N 119.504 119.504 120.579 -1.075 RESID 104 (E): HA 4.076 4.076 3.946 0.130 RESID 104 (E): C 179.225 179.225 178.059 1.166 RESID 104 (E): CA 58.553 58.553 59.269 -0.716 RESID 104 (E): CB 29.870 29.870 29.257 0.613 RESID 104 (E): H 7.489 7.489 8.391 -0.902 RESID 105 (A): N 122.877 122.877 121.439 1.438 RESID 105 (A): HA 2.792 2.792 3.108 -0.316 RESID 105 (A): C 178.157 178.157 179.270 -1.113 RESID 105 (A): CA 55.098 55.098 54.559 0.539 RESID 105 (A): CB 15.570 15.570 17.001 -1.431 RESID 105 (A): H 6.793 6.793 7.326 -0.533 RESID 106 (T): N 115.245 115.245 115.913 -0.668 RESID 106 (T): HA 3.538 3.538 3.809 -0.271 RESID 106 (T): C 175.624 175.624 176.240 -0.616 RESID 106 (T): CA 67.165 67.165 67.048 0.117 RESID 106 (T): CB 68.903 68.903 68.783 0.120 RESID 106 (T): H 8.073 8.073 8.071 0.002 RESID 107 (E): N 121.514 121.514 121.946 -0.432 RESID 107 (E): HA 3.937 3.937 3.919 0.018 RESID 107 (E): C 178.498 178.498 178.625 -0.127 RESID 107 (E): CA 59.365 59.365 59.714 -0.349 RESID 107 (E): CB 28.844 28.844 29.006 -0.162 RESID 107 (E): H 8.091 8.091 8.163 -0.072 RESID 108 (T): N 116.209 116.209 117.707 -1.498 RESID 108 (T): HA 3.935 3.935 4.066 -0.131 RESID 108 (T): C 176.043 176.043 176.577 -0.534 RESID 108 (T): CA 67.202 67.202 66.783 0.419 RESID 108 (T): CB 68.304 68.304 68.557 -0.253 RESID 108 (T): H 7.764 7.764 7.835 -0.071 RESID 109 (L): N 125.420 125.420 122.750 2.670 RESID 109 (L): HA 4.056 4.056 3.885 0.171 RESID 109 (L): C 178.034 178.034 178.830 -0.796 RESID 109 (L): CA 58.424 58.424 58.508 -0.084 RESID 109 (L): CB 41.377 41.377 41.422 -0.045 RESID 109 (L): H 7.919 7.919 8.690 -0.771 RESID 110 (R): N 117.180 117.180 117.566 -0.386 RESID 110 (R): HA 3.651 3.651 3.848 -0.197 RESID 110 (R): C 178.921 178.921 179.136 -0.215 RESID 110 (R): CA 60.916 60.916 59.557 1.359 RESID 110 (R): CB 30.194 30.194 29.604 0.590 RESID 110 (R): H 8.347 8.347 7.889 0.458 RESID 111 (N): N 117.043 117.043 118.128 -1.085 RESID 111 (N): HA 4.418 4.418 4.551 -0.133 RESID 111 (N): C 177.600 177.600 177.398 0.202 RESID 111 (N): CA 56.229 56.229 55.966 0.263 RESID 111 (N): CB 38.131 38.131 38.718 -0.587 RESID 111 (N): H 8.091 8.091 7.773 0.318 RESID 112 (A): N 123.200 123.200 123.973 -0.773 RESID 112 (A): HA 4.265 4.265 4.223 0.042 RESID 112 (A): C 179.976 179.976 179.871 0.105 RESID 112 (A): CA 54.637 54.637 55.018 -0.381 RESID 112 (A): CB 17.311 17.311 18.583 -1.272 RESID 112 (A): H 8.345 8.345 8.490 -0.145 RESID 113 (L): N 117.742 117.742 118.651 -0.909 RESID 113 (L): HA 4.083 4.083 4.119 -0.036 RESID 113 (L): C 177.609 177.609 179.227 -1.618 RESID 113 (L): CA 56.673 56.673 57.782 -1.109 RESID 113 (L): CB 43.640 43.640 40.552 3.088 RESID 113 (L): H 7.964 7.964 8.829 -0.865 RESID 114 (A): N 121.983 121.983 122.096 -0.113 RESID 114 (A): HA 4.327 4.327 4.042 0.285 RESID 114 (A): C 179.237 179.237 179.140 0.097 RESID 114 (A): CA 54.112 54.112 54.825 -0.713 RESID 114 (A): CB 18.907 18.907 18.653 0.254 RESID 114 (A): H 8.072 8.072 7.817 0.255 RESID 115 (N): N 115.929 115.929 115.793 0.136 RESID 115 (N): HA 4.526 4.526 4.518 0.008 RESID 115 (N): C 175.964 175.964 176.078 -0.114 RESID 115 (N): CA 54.774 54.774 54.917 -0.143 RESID 115 (N): CB 38.663 38.663 38.588 0.075 RESID 115 (N): H 8.203 8.203 8.072 0.131 RESID 116 (N): N 117.051 117.051 117.711 -0.660 RESID 116 (N): HA 4.482 4.482 4.580 -0.098 RESID 116 (N): C 175.675 175.675 176.390 -0.715 RESID 116 (N): CA 55.278 55.278 54.323 0.955 RESID 116 (N): CB 39.503 39.503 38.990 0.512 RESID 116 (N): H 7.977 7.977 7.486 0.491 RESID 117 (G): N 105.952 105.952 107.699 -1.747 RESID 117 (G): C 174.365 174.365 174.757 -0.392 RESID 117 (G): CA 46.066 46.066 45.689 0.377 RESID 117 (G): H 8.180 8.180 7.917 0.263 RESID 118 (K): N 118.473 118.473 118.800 -0.327 RESID 118 (K): HA 4.036 4.036 4.218 -0.182 RESID 118 (K): C 175.620 175.620 176.772 -1.152 RESID 118 (K): CA 58.039 58.039 57.497 0.542 RESID 118 (K): CB 32.592 32.592 32.965 -0.374 RESID 118 (K): H 7.721 7.721 7.658 0.063 RESID 119 (F): N 114.490 114.490 117.169 -2.679 RESID 119 (F): HA 5.016 5.016 5.097 -0.081 RESID 119 (F): C 176.477 176.477 176.718 -0.241 RESID 119 (F): CA 56.762 56.762 57.290 -0.528 RESID 119 (F): CB 42.443 42.443 40.678 1.765 RESID 119 (F): H 8.252 8.252 7.502 0.750 RESID 120 (T): N 118.873 118.873 119.164 -0.291 RESID 120 (T): HA 4.425 4.425 4.675 -0.250 RESID 120 (T): C 173.337 173.337 173.129 0.208 RESID 120 (T): CA 62.038 62.038 61.489 0.549 RESID 120 (T): CB 70.090 70.090 69.789 0.301 RESID 120 (T): H 8.539 8.539 8.938 -0.399 RESID 121 (L): N 126.426 126.426 128.229 -1.803 RESID 121 (L): HA 5.092 5.092 4.669 0.423 RESID 121 (L): C 178.286 178.286 176.894 1.392 RESID 121 (L): CA 54.089 54.089 53.767 0.322 RESID 121 (L): CB 41.860 41.860 42.673 -0.813 RESID 121 (L): H 8.956 8.956 8.622 0.334 RESID 122 (V): N 123.765 123.765 118.809 4.956 RESID 122 (V): HA 3.947 3.947 4.325 -0.378 RESID 122 (V): C 176.891 176.891 174.978 1.913 RESID 122 (V): CA 63.412 63.412 60.617 2.795 RESID 122 (V): CB 32.472 32.472 33.769 -1.297 RESID 122 (V): H 7.932 7.932 7.848 0.084 RESID 123 (S): N 127.276 127.276 120.997 6.279 RESID 123 (S): HA 4.445 4.445 4.551 -0.106 RESID 123 (S): C 174.560 174.560 175.190 -0.630 RESID 123 (S): CA 57.975 57.975 57.061 0.914 RESID 123 (S): CB 65.428 65.428 64.848 0.580 RESID 123 (S): H 9.131 9.131 8.376 0.755 RESID 124 (A): N 124.708 124.708 125.252 -0.544 RESID 124 (A): HA 4.058 4.058 4.075 -0.017 RESID 124 (A): C 180.757 180.757 179.089 1.668 RESID 124 (A): CA 55.379 55.379 55.747 -0.368 RESID 124 (A): CB 18.026 18.026 18.269 -0.243 RESID 124 (A): H 9.028 9.028 8.763 0.265 RESID 125 (Q): N 118.359 118.359 116.715 1.644 RESID 125 (Q): HA 4.101 4.101 4.003 0.098 RESID 125 (Q): C 178.419 178.419 177.053 1.366 RESID 125 (Q): CA 59.253 59.253 58.212 1.041 RESID 125 (Q): CB 28.174 28.174 27.911 0.263 RESID 125 (Q): H 8.594 8.594 8.845 -0.251 RESID 126 (Q): N 120.054 120.054 117.046 3.008 RESID 126 (Q): HA 3.983 3.983 4.247 -0.264 RESID 126 (Q): C 179.090 179.090 177.687 1.403 RESID 126 (Q): CA 58.929 58.929 57.750 1.179 RESID 126 (Q): CB 29.084 29.084 29.908 -0.824 RESID 126 (Q): H 7.907 7.907 7.759 0.148 RESID 127 (L): N 119.998 119.998 122.674 -2.676 RESID 127 (L): HA 3.937 3.937 4.108 -0.171 RESID 127 (L): C 177.893 177.893 178.185 -0.292 RESID 127 (L): CA 58.050 58.050 58.297 -0.247 RESID 127 (L): CB 41.704 41.704 41.431 0.272 RESID 127 (L): H 8.100 8.100 8.759 -0.659 RESID 128 (S): N 114.373 114.373 114.870 -0.497 RESID 128 (S): C 177.333 177.333 176.814 0.519 RESID 128 (S): CA 62.123 62.123 61.374 0.749 RESID 128 (S): CB 62.821 62.821 63.203 -0.382 RESID 128 (S): H 8.258 8.258 8.199 0.059 RESID 129 (M): N 120.405 120.405 120.586 -0.181 RESID 129 (M): HA 4.246 4.246 4.129 0.117 RESID 129 (M): C 178.083 178.083 178.249 -0.166 RESID 129 (M): CA 58.410 58.410 58.097 0.313 RESID 129 (M): CB 32.333 32.333 31.944 0.389 RESID 129 (M): H 7.918 7.918 7.936 -0.018 RESID 130 (A): N 122.811 122.811 122.709 0.102 RESID 130 (A): HA 4.113 4.113 3.806 0.307 RESID 130 (A): C 180.056 180.056 179.447 0.609 RESID 130 (A): CA 55.068 55.068 55.531 -0.463 RESID 130 (A): CB 19.307 19.307 18.054 1.253 RESID 130 (A): H 8.023 8.023 8.809 -0.786 RESID 131 (K): N 115.973 115.973 117.098 -1.125 RESID 131 (K): HA 3.710 3.710 3.841 -0.131 RESID 131 (K): C 178.321 178.321 179.282 -0.961 RESID 131 (K): CA 60.930 60.930 59.609 1.321 RESID 131 (K): CB 32.371 32.371 31.846 0.525 RESID 131 (K): H 8.216 8.216 8.381 -0.165 RESID 132 (Q): N 118.311 118.311 118.359 -0.048 RESID 132 (Q): HA 4.209 4.209 4.348 -0.139 RESID 132 (Q): C 180.031 180.031 178.726 1.305 RESID 132 (Q): CA 59.139 59.139 58.381 0.758 RESID 132 (Q): CB 28.753 28.753 28.515 0.239 RESID 132 (Q): H 7.814 7.814 7.676 0.138 RESID 133 (Q): N 119.817 119.817 117.965 1.852 RESID 133 (Q): HA 4.061 4.061 4.030 0.031 RESID 133 (Q): C 177.492 177.492 178.097 -0.605 RESID 133 (Q): CA 58.553 58.553 58.515 0.038 RESID 133 (Q): CB 28.441 28.441 28.857 -0.416 RESID 133 (Q): H 8.184 8.184 8.361 -0.177 RESID 134 (L): N 118.048 118.048 115.160 2.888 RESID 134 (L): HA 4.387 4.387 4.343 0.044 RESID 134 (L): C 177.011 177.011 177.984 -0.973 RESID 134 (L): CA 54.643 54.643 55.610 -0.967 RESID 134 (L): CB 42.590 42.590 42.732 -0.142 RESID 134 (L): H 7.537 7.537 7.837 -0.300 RESID 135 (G): N 107.930 107.930 105.421 2.509 RESID 135 (G): C 174.507 174.507 174.765 -0.258 RESID 135 (G): CA 46.108 46.108 45.007 1.101 RESID 135 (G): H 7.808 7.808 7.838 -0.030 RESID 136 (L): N 120.357 120.357 122.619 -2.262 RESID 136 (L): HA 4.541 4.541 4.414 0.127 RESID 136 (L): C 176.560 176.560 176.042 0.518 RESID 136 (L): CA 53.594 53.594 54.851 -1.257 RESID 136 (L): CB 42.991 42.991 42.996 -0.005 RESID 136 (L): H 8.074 8.074 8.074 0.000 RESID 137 (S): N 118.417 118.417 112.016 6.401 RESID 137 (S): HA 4.730 4.730 4.881 -0.151 RESID 137 (S): C 174.656 174.656 173.368 1.288 RESID 137 (S): CA 56.467 56.467 54.900 1.567 RESID 137 (S): CB 63.455 63.455 65.072 -1.617 RESID 137 (S): H 8.852 8.852 8.464 0.388 RESID 138 (P): HA 4.225 4.225 4.301 -0.076 RESID 138 (P): C 177.560 177.560 176.240 1.320 RESID 138 (P): CA 65.266 65.266 64.684 0.582 RESID 138 (P): CB 32.096 32.096 31.615 0.481 RESID 139 (Q): N 113.852 113.852 115.624 -1.772 RESID 139 (Q): HA 4.273 4.273 4.348 -0.075 RESID 139 (Q): C 176.293 176.293 177.751 -1.458 RESID 139 (Q): CA 56.073 56.073 56.846 -0.773 RESID 139 (Q): CB 28.734 28.734 30.836 -2.102 RESID 139 (Q): H 8.024 8.024 8.150 -0.126 RESID 140 (D): N 121.584 121.584 119.945 1.639 RESID 140 (D): HA 4.590 4.590 4.435 0.155 RESID 140 (D): C 176.407 176.407 176.293 0.114 RESID 140 (D): CA 55.012 55.012 56.130 -1.117 RESID 140 (D): CB 41.841 41.841 41.552 0.289 RESID 140 (D): H 7.657 7.657 8.397 -0.740 RESID 141 (S): N 117.327 117.327 110.774 6.553 RESID 141 (S): HA 4.581 4.581 4.296 0.285 RESID 141 (S): C 174.638 174.638 175.979 -1.341 RESID 141 (S): CA 57.729 57.729 59.617 -1.888 RESID 141 (S): CB 64.396 64.396 62.951 1.445 RESID 141 (S): H 8.479 8.479 7.480 0.999 RESID 142 (L): N 121.973 121.973 122.899 -0.926 RESID 142 (L): HA 4.100 4.100 4.141 -0.041 RESID 142 (L): C 177.284 177.284 178.259 -0.975 RESID 142 (L): CA 55.774 55.774 56.969 -1.196 RESID 142 (L): CB 41.260 41.260 42.050 -0.790 RESID 142 (L): H 9.184 9.184 9.301 -0.117 RESID 143 (G): N 105.047 105.047 105.062 -0.015 RESID 143 (G): C 174.932 174.932 174.277 0.655 RESID 143 (G): CA 46.219 46.219 46.341 -0.122 RESID 143 (G): H 8.279 8.279 8.927 -0.648 RESID 144 (T): N 113.208 113.208 114.533 -1.325 RESID 144 (T): HA 4.406 4.406 4.570 -0.164 RESID 144 (T): C 174.957 174.957 174.546 0.411 RESID 144 (T): CA 61.005 61.005 60.086 0.919 RESID 144 (T): CB 70.202 70.202 71.281 -1.079 RESID 144 (T): H 7.650 7.650 7.504 0.146 RESID 145 (R): N 125.189 125.189 126.632 -1.443 RESID 145 (R): HA 4.021 4.021 4.147 -0.126 RESID 145 (R): C 177.630 177.630 178.620 -0.990 RESID 145 (R): CA 59.676 59.676 59.256 0.420 RESID 145 (R): CB 29.891 29.891 29.539 0.352 RESID 145 (R): H 8.758 8.758 8.913 -0.155 RESID 146 (S): N 112.109 112.109 113.132 -1.023 RESID 146 (S): HA 4.097 4.097 4.265 -0.168 RESID 146 (S): C 177.531 177.531 176.302 1.229 RESID 146 (S): CA 61.516 61.516 61.790 -0.274 RESID 146 (S): CB 62.210 62.210 62.493 -0.283 RESID 146 (S): H 8.443 8.443 8.729 -0.286 RESID 147 (K): N 122.809 122.809 122.110 0.699 RESID 147 (K): HA 4.170 4.170 4.124 0.046 RESID 147 (K): C 177.856 177.856 178.661 -0.805 RESID 147 (K): CA 58.686 58.686 59.015 -0.329 RESID 147 (K): CB 32.413 32.413 32.512 -0.099 RESID 147 (K): H 7.444 7.444 7.999 -0.555 RESID 148 (A): N 121.555 121.555 123.419 -1.864 RESID 148 (A): HA 3.890 3.890 4.108 -0.218 RESID 148 (A): C 179.284 179.284 179.485 -0.201 RESID 148 (A): CA 55.571 55.571 55.060 0.511 RESID 148 (A): CB 19.343 19.343 18.373 0.970 RESID 148 (A): H 8.013 8.013 8.277 -0.264 RESID 149 (I): N 116.550 116.550 118.995 -2.445 RESID 149 (I): HA 3.530 3.530 3.612 -0.082 RESID 149 (I): C 177.584 177.584 178.179 -0.595 RESID 149 (I): CA 65.002 65.002 65.515 -0.513 RESID 149 (I): CB 37.656 37.656 37.843 -0.188 RESID 149 (I): H 8.293 8.293 8.751 -0.458 RESID 150 (G): N 106.997 106.997 108.348 -1.351 RESID 150 (G): C 176.883 176.883 175.972 0.911 RESID 150 (G): CA 47.324 47.324 47.304 0.020 RESID 150 (G): H 7.680 7.680 8.481 -0.801 RESID 151 (I): N 122.296 122.296 122.611 -0.315 RESID 151 (I): HA 3.540 3.540 3.550 -0.010 RESID 151 (I): C 177.367 177.367 177.816 -0.449 RESID 151 (I): CA 64.875 64.875 64.600 0.275 RESID 151 (I): CB 37.416 37.416 38.031 -0.615 RESID 151 (I): H 8.077 8.077 7.440 0.637 RESID 152 (A): N 120.866 120.866 121.771 -0.905 RESID 152 (A): HA 3.806 3.806 3.887 -0.081 RESID 152 (A): C 179.805 179.805 179.613 0.192 RESID 152 (A): CA 55.189 55.189 55.500 -0.311 RESID 152 (A): CB 19.407 19.407 18.397 1.010 RESID 152 (A): H 8.530 8.530 8.642 -0.112 RESID 153 (R): N 116.459 116.459 114.991 1.468 RESID 153 (R): HA 4.072 4.072 4.171 -0.099 RESID 153 (R): C 179.432 179.432 178.096 1.336 RESID 153 (R): CA 59.251 59.251 58.106 1.145 RESID 153 (R): CB 29.964 29.964 30.468 -0.504 RESID 153 (R): H 8.564 8.564 8.108 0.456 RESID 154 (N): N 119.152 119.152 116.530 2.622 RESID 154 (N): HA 4.440 4.440 4.575 -0.135 RESID 154 (N): C 177.180 177.180 176.124 1.056 RESID 154 (N): CA 56.527 56.527 54.628 1.899 RESID 154 (N): CB 39.322 39.322 38.549 0.773 RESID 154 (N): H 7.674 7.674 7.942 -0.268 RESID 155 (V): N 109.163 109.163 116.096 -6.933 RESID 155 (V): HA 4.450 4.450 4.078 0.372 RESID 155 (V): C 175.169 175.169 175.611 -0.442 RESID 155 (V): CA 60.901 60.901 61.690 -0.789 RESID 155 (V): CB 31.930 31.930 33.256 -1.326 RESID 155 (V): H 7.754 7.754 7.580 0.174 RESID 156 (G): N 109.022 109.022 107.460 1.562 RESID 156 (G): C 174.628 174.628 173.575 1.053 RESID 156 (G): CA 45.937 45.937 45.074 0.863 RESID 156 (G): H 7.590 7.590 7.917 -0.327 RESID 157 (A): N 120.391 120.391 121.374 -0.983 RESID 157 (A): HA 4.118 4.118 4.639 -0.521 RESID 157 (A): C 176.377 176.377 175.543 0.834 RESID 157 (A): CA 51.492 51.492 50.406 1.087 RESID 157 (A): CB 19.781 19.781 21.402 -1.621 RESID 157 (A): H 8.266 8.266 8.046 0.220 RESID 158 (H): N 119.967 119.967 116.927 3.040 RESID 158 (H): HA 4.493 4.493 4.930 -0.437 RESID 158 (H): C 175.363 175.363 175.290 0.073 RESID 158 (H): CA 56.433 56.433 57.663 -1.230 RESID 158 (H): CB 31.757 31.757 32.353 -0.596 RESID 158 (H): H 8.808 8.808 9.094 -0.286 RESID 159 (Y): N 115.212 115.212 114.926 0.286 RESID 159 (Y): HA 5.720 5.720 4.798 0.922 RESID 159 (Y): C 174.383 174.383 174.538 -0.155 RESID 159 (Y): CA 55.652 55.652 57.416 -1.764 RESID 159 (Y): CB 44.483 44.483 42.372 2.111 RESID 159 (Y): H 7.873 7.873 8.105 -0.232 RESID 160 (V): N 120.870 120.870 119.043 1.827 RESID 160 (V): HA 4.793 4.793 4.782 0.011 RESID 160 (V): C 173.032 173.032 173.916 -0.884 RESID 160 (V): CA 60.534 60.534 60.559 -0.025 RESID 160 (V): CB 35.619 35.619 36.663 -1.044 RESID 160 (V): H 8.907 8.907 9.049 -0.142 RESID 161 (L): N 127.713 127.713 128.941 -1.228 RESID 161 (L): HA 5.227 5.227 4.977 0.250 RESID 161 (L): C 175.029 175.029 174.840 0.189 RESID 161 (L): CA 53.214 53.214 53.319 -0.105 RESID 161 (L): CB 45.443 45.443 42.923 2.520 RESID 161 (L): H 8.679 8.679 8.965 -0.286 RESID 162 (Y): N 129.946 129.946 129.159 0.787 RESID 162 (Y): HA 4.859 4.859 4.596 0.263 RESID 162 (Y): C 174.999 174.999 174.747 0.252 RESID 162 (Y): CA 57.483 57.483 59.504 -2.021 RESID 162 (Y): CB 40.900 40.900 38.482 2.418 RESID 162 (Y): H 9.401 9.401 9.657 -0.256 RESID 163 (S): N 116.344 116.344 118.790 -2.446 RESID 163 (S): HA 5.549 5.549 5.476 0.072 RESID 163 (S): C 173.621 173.621 173.625 -0.004 RESID 163 (S): CA 58.315 58.315 56.416 1.899 RESID 163 (S): CB 66.774 66.774 64.705 2.069 RESID 163 (S): H 8.765 8.765 8.139 0.626 RESID 164 (S): N 114.581 114.581 115.955 -1.374 RESID 164 (S): HA 5.174 5.174 4.993 0.181 RESID 164 (S): C 172.210 172.210 172.517 -0.307 RESID 164 (S): CA 56.728 56.728 57.744 -1.016 RESID 164 (S): CB 66.224 66.224 66.117 0.107 RESID 164 (S): H 8.942 8.942 8.372 0.570 RESID 165 (A): N 126.629 126.629 121.852 4.777 RESID 165 (A): HA 5.470 5.470 5.575 -0.105 RESID 165 (A): C 174.550 174.550 176.021 -1.471 RESID 165 (A): CA 49.481 49.481 51.150 -1.669 RESID 165 (A): CB 20.010 20.010 22.199 -2.189 RESID 165 (A): H 8.780 8.780 8.235 0.545 RESID 166 (S): N 117.524 117.524 118.623 -1.099 RESID 166 (S): HA 4.440 4.440 4.814 -0.374 RESID 166 (S): C 172.972 172.972 174.224 -1.252 RESID 166 (S): CA 56.699 56.699 56.292 0.407 RESID 166 (S): CB 66.218 66.218 66.228 -0.010 RESID 166 (S): H 9.376 9.376 8.992 0.384 RESID 167 (G): N 108.113 108.113 110.249 -2.136 RESID 167 (G): C 173.509 173.509 173.175 0.334 RESID 167 (G): CA 45.163 45.163 45.831 -0.669 RESID 167 (G): H 8.279 8.279 8.832 -0.553 RESID 168 (N): N 123.082 123.082 118.516 4.566 RESID 168 (N): HA 4.488 4.488 5.046 -0.558 RESID 168 (N): C 177.496 177.496 175.159 2.337 RESID 168 (N): CA 52.716 52.716 51.844 0.872 RESID 168 (N): CB 39.785 39.785 40.724 -0.939 RESID 168 (N): H 8.530 8.530 7.801 0.729 RESID 169 (V): N 125.917 125.917 124.088 1.829 RESID 169 (V): HA 3.681 3.681 3.823 -0.142 RESID 169 (V): C 175.643 175.643 176.173 -0.530 RESID 169 (V): CA 64.759 64.759 65.174 -0.415 RESID 169 (V): CB 31.835 31.835 32.350 -0.515 RESID 169 (V): H 8.959 8.959 8.567 0.392 RESID 170 (N): N 118.750 118.750 115.811 2.939 RESID 170 (N): HA 4.521 4.521 4.299 0.222 RESID 170 (N): C 175.588 175.588 173.860 1.728 RESID 170 (N): CA 54.993 54.993 55.334 -0.341 RESID 170 (N): CB 38.803 38.803 38.776 0.027 RESID 170 (N): H 8.553 8.553 7.766 0.787 RESID 171 (A): N 120.265 120.265 119.554 0.711 RESID 171 (A): HA 4.722 4.722 4.478 0.244 RESID 171 (A): C 172.344 172.344 174.363 -2.019 RESID 171 (A): CA 51.087 51.087 49.528 1.559 RESID 171 (A): CB 18.119 18.119 19.810 -1.691 RESID 171 (A): H 7.726 7.726 7.123 0.603 RESID 172 (P): HA 4.671 4.671 5.127 -0.456 RESID 172 (P): C 175.260 175.260 176.188 -0.928 RESID 172 (P): CA 63.708 63.708 61.626 2.082 RESID 172 (P): CB 32.842 32.842 33.356 -0.514 RESID 173 (T): N 115.724 115.724 117.009 -1.285 RESID 173 (T): HA 4.610 4.610 4.546 0.064 RESID 173 (T): C 173.912 173.912 173.953 -0.041 RESID 173 (T): CA 61.959 61.959 62.730 -0.771 RESID 173 (T): CB 70.177 70.177 68.740 1.437 RESID 173 (T): H 8.795 8.795 9.018 -0.223 RESID 174 (L): N 129.818 129.818 131.237 -1.419 RESID 174 (L): HA 5.173 5.173 5.194 -0.021 RESID 174 (L): C 174.373 174.373 175.521 -1.148 RESID 174 (L): CA 53.342 53.342 53.865 -0.523 RESID 174 (L): CB 44.696 44.696 42.522 2.174 RESID 174 (L): H 9.348 9.348 9.331 0.017 RESID 175 (Q): N 124.824 124.824 128.038 -3.214 RESID 175 (Q): HA 5.249 5.249 4.693 0.556 RESID 175 (Q): C 175.058 175.058 175.122 -0.064 RESID 175 (Q): CA 54.216 54.216 55.724 -1.508 RESID 175 (Q): CB 32.040 32.040 29.307 2.733 RESID 175 (Q): H 9.125 9.125 8.921 0.204 RESID 176 (M): N 121.856 121.856 123.481 -1.625 RESID 176 (M): HA 5.566 5.566 5.616 -0.050 RESID 176 (M): C 175.098 175.098 175.407 -0.309 RESID 176 (M): CA 54.701 54.701 54.107 0.594 RESID 176 (M): CB 38.939 38.939 37.649 1.290 RESID 176 (M): H 8.568 8.568 9.110 -0.542 RESID 177 (Q): N 118.183 118.183 120.541 -2.358 RESID 177 (Q): HA 5.036 5.036 4.677 0.359 RESID 177 (Q): C 173.115 173.115 173.211 -0.096 RESID 177 (Q): CA 55.541 55.541 56.111 -0.570 RESID 177 (Q): CB 33.539 33.539 32.761 0.778 RESID 177 (Q): H 9.143 9.143 9.065 0.078 RESID 178 (L): N 125.893 125.893 130.020 -4.127 RESID 178 (L): HA 5.226 5.226 5.394 -0.168 RESID 178 (L): C 173.835 173.835 174.924 -1.089 RESID 178 (L): CA 53.629 53.629 53.644 -0.015 RESID 178 (L): CB 45.966 45.966 44.280 1.686 RESID 178 (L): H 9.370 9.370 9.554 -0.184 RESID 179 (M): N 128.662 128.662 126.581 2.081 RESID 179 (M): HA 5.302 5.302 5.274 0.028 RESID 179 (M): C 175.640 175.640 174.886 0.754 RESID 179 (M): CA 54.025 54.025 54.453 -0.428 RESID 179 (M): CB 37.724 37.724 34.485 3.239 RESID 179 (M): H 9.795 9.795 8.587 1.208 RESID 180 (L): N 129.401 129.401 127.754 1.647 RESID 180 (L): HA 4.597 4.597 4.088 0.509 RESID 180 (L): C 176.629 176.629 175.703 0.926 RESID 180 (L): CA 54.600 54.600 55.533 -0.933 RESID 180 (L): CB 43.561 43.561 42.240 1.321 RESID 180 (L): H 9.019 9.019 9.134 -0.115 RESID 181 (V): N 130.670 130.670 125.364 5.306 RESID 181 (V): HA 3.304 3.304 3.915 -0.611 RESID 181 (V): C 176.273 176.273 176.913 -0.640 RESID 181 (V): CA 66.944 66.944 64.054 2.890 RESID 181 (V): CB 31.684 31.684 32.203 -0.519 RESID 181 (V): H 7.959 7.959 8.009 -0.050 RESID 182 (Q): N 115.912 115.912 118.132 -2.220 RESID 182 (Q): HA 3.982 3.982 3.996 -0.014 RESID 182 (Q): C 176.209 176.209 176.819 -0.610 RESID 182 (Q): CA 58.952 58.952 58.208 0.744 RESID 182 (Q): CB 29.156 29.156 28.664 0.492 RESID 182 (Q): H 8.373 8.373 8.020 0.353 RESID 183 (T): N 100.063 100.063 104.942 -4.879 RESID 183 (T): HA 4.585 4.585 4.415 0.170 RESID 183 (T): C 176.095 176.095 175.089 1.006 RESID 183 (T): CA 60.321 60.321 61.676 -1.355 RESID 183 (T): CB 71.074 71.074 70.124 0.950 RESID 183 (T): H 6.533 6.533 7.324 -0.791 RESID 184 (G): N 111.971 111.971 112.510 -0.539 RESID 184 (G): C 173.110 173.110 173.223 -0.113 RESID 184 (G): CA 45.914 45.914 45.235 0.679 RESID 184 (G): H 8.490 8.490 8.119 0.371 RESID 185 (E): N 118.233 118.233 117.634 0.599 RESID 185 (E): HA 4.320 4.320 4.727 -0.407 RESID 185 (E): C 175.662 175.662 175.309 0.353 RESID 185 (E): CA 55.482 55.482 53.644 1.839 RESID 185 (E): CB 31.430 31.430 32.353 -0.923 RESID 185 (E): H 7.600 7.600 7.634 -0.034 RESID 186 (I): N 123.086 123.086 122.506 0.580 RESID 186 (I): HA 4.561 4.561 4.448 0.113 RESID 186 (I): C 177.050 177.050 176.734 0.316 RESID 186 (I): CA 59.694 59.694 60.140 -0.446 RESID 186 (I): CB 35.584 35.584 36.811 -1.227 RESID 186 (I): H 8.821 8.821 8.726 0.095 RESID 187 (I): N 123.581 123.581 123.895 -0.314 RESID 187 (I): HA 4.559 4.559 4.540 0.019 RESID 187 (I): C 175.495 175.495 174.586 0.909 RESID 187 (I): CA 60.955 60.955 61.949 -0.994 RESID 187 (I): CB 39.334 39.334 40.054 -0.721 RESID 187 (I): H 8.785 8.785 9.041 -0.256 RESID 188 (W): N 121.352 121.352 121.746 -0.394 RESID 188 (W): HA 4.532 4.532 5.025 -0.493 RESID 188 (W): C 173.125 173.125 173.900 -0.775 RESID 188 (W): CA 59.075 59.075 56.978 2.097 RESID 188 (W): CB 31.348 31.348 32.950 -1.602 RESID 188 (W): H 7.691 7.691 7.961 -0.270 RESID 189 (S): N 121.263 121.263 118.472 2.791 RESID 189 (S): HA 4.536 4.536 3.907 0.629 RESID 189 (S): C 171.152 171.152 171.778 -0.626 RESID 189 (S): CA 56.768 56.768 55.708 1.060 RESID 189 (S): CB 65.792 65.792 66.520 -0.728 RESID 189 (S): H 6.981 6.981 7.503 -0.522 RESID 190 (G): N 107.507 107.507 105.961 1.546 RESID 190 (G): C 171.156 171.156 171.935 -0.779 RESID 190 (G): CA 45.040 45.040 45.052 -0.012 RESID 190 (G): H 7.815 7.815 8.280 -0.465 RESID 191 (K): N 119.422 119.422 118.361 1.061 RESID 191 (K): HA 5.649 5.649 5.527 0.122 RESID 191 (K): C 175.758 175.758 175.109 0.649 RESID 191 (K): CA 54.875 54.875 55.093 -0.218 RESID 191 (K): CB 36.761 36.761 36.279 0.482 RESID 191 (K): H 8.293 8.293 8.319 -0.026 RESID 192 (G): N 110.603 110.603 107.121 3.482 RESID 192 (G): C 171.192 171.192 172.930 -1.738 RESID 192 (G): CA 45.379 45.379 45.571 -0.192 RESID 192 (G): H 8.914 8.914 8.492 0.422 RESID 193 (A): N 125.444 125.444 129.057 -3.613 RESID 193 (A): HA 4.685 4.685 4.967 -0.282 RESID 193 (A): C 176.861 176.861 177.625 -0.764 RESID 193 (A): CA 52.205 52.205 52.044 0.162 RESID 193 (A): CB 20.243 20.243 19.261 0.982 RESID 193 (A): H 8.360 8.360 8.465 -0.105 RESID 194 (V): N 122.659 122.659 122.635 0.024 RESID 194 (V): HA 4.220 4.220 4.197 0.023 RESID 194 (V): C 175.385 175.385 174.617 0.768 RESID 194 (V): CA 61.252 61.252 60.735 0.517 RESID 194 (V): CB 32.846 32.846 34.286 -1.440 RESID 194 (V): H 8.279 8.279 8.788 -0.509 RESID 195 (S): N 122.496 122.496 117.560 4.936 RESID 195 (S): HA 4.769 4.769 4.490 0.279 RESID 195 (S): C 174.298 174.298 172.994 1.304 RESID 195 (S): CA 57.364 57.364 56.379 0.985 RESID 195 (S): CB 64.988 64.988 64.458 0.530 RESID 195 (S): H 9.140 9.140 7.831 1.309 RESID 196 (Q): N 122.315 122.315 121.030 1.285 RESID 196 (Q): HA 4.530 4.530 4.138 0.392 RESID 196 (Q): C 175.370 175.370 174.961 0.409 RESID 196 (Q): CA 56.084 56.084 54.646 1.438 RESID 196 (Q): CB 30.901 30.901 30.135 0.766 RESID 196 (Q): H 8.700 8.700 8.386 0.314 N HA C CA CB H RESID 4 (M): 1.437 -0.302 0.826 -0.279 0.551 -0.139 RESID 5 (V): 2.396 -0.144 1.632 0.211 -0.028 0.317 RESID 6 (G): 4.193 ----- 0.501 0.478 ----- 0.660 RESID 7 (Q): -0.720 ----- -0.345 0.050 0.709 -0.266 RESID 8 (R): -0.451 0.222 0.392 -0.305 3.555 -0.382 RESID 9 (E): 2.396 ----- -1.896 -1.343 -0.488 0.027 RESID 12 (P): ----- -0.298 0.703 0.553 -0.363 ----- RESID 13 (V): 3.645 -0.324 0.565 0.499 -0.155 0.209 RESID 14 (E): 3.989 0.184 0.156 -0.664 0.008 -0.247 RESID 15 (E): ----- -0.064 -0.197 0.500 1.226 ----- RESID 16 (V): -2.173 0.021 0.237 -0.619 0.485 -0.033 RESID 17 (K): -2.496 -0.058 -0.360 -0.680 -0.374 -0.198 RESID 23 (P): ----- -0.014 0.796 -0.167 0.054 ----- RESID 24 (A): 4.099 0.091 0.425 -0.198 1.642 0.157 RESID 25 (E): 1.260 0.214 -1.435 -0.672 -1.012 -0.187 RESID 29 (P): ----- 0.112 ----- -0.819 0.091 ----- RESID 30 (V): 7.867 ----- ----- 1.092 -0.562 0.573 RESID 31 (P): ----- ----- 0.606 ----- ----- ----- RESID 32 (T): -0.849 -0.088 0.150 0.488 -0.037 0.586 RESID 33 (V): 4.564 ----- 0.415 0.423 0.994 0.075 RESID 34 (P): ----- -0.038 0.775 0.102 -0.117 ----- RESID 35 (S): -1.776 0.065 -0.482 -0.245 0.087 0.028 RESID 36 (V): 3.431 ----- -0.060 0.292 1.391 -0.099 RESID 37 (P): ----- 0.001 0.115 -0.971 0.014 ----- RESID 38 (T): 5.100 -0.109 1.943 1.119 -0.053 0.720 RESID 39 (I): -0.202 0.055 -0.689 -0.116 0.356 -0.265 RESID 43 (P): ----- -0.041 1.049 0.303 -0.223 ----- RESID 44 (G): 0.360 ----- -0.159 -0.430 ----- -0.119 RESID 45 (P): ----- -0.309 0.043 0.297 -0.252 ----- RESID 46 (I): -3.503 0.118 -0.556 -0.583 0.884 -0.195 RESID 47 (E): 4.069 0.204 -0.191 -0.263 0.419 0.007 RESID 48 (H): -0.989 -0.054 -0.519 -0.428 -2.003 0.450 RESID 49 (E): 2.719 -0.257 0.607 1.067 -3.109 -0.260 RESID 50 (D): 0.733 -0.100 -0.047 0.374 -0.737 -0.004 RESID 51 (Q): 2.727 ----- 0.026 -1.891 1.571 0.051 RESID 52 (T): 1.917 -0.242 0.438 0.617 -0.495 0.281 RESID 53 (A): 3.204 -0.214 -0.606 -0.315 -0.073 -0.514 RESID 57 (P): ----- -0.186 0.721 0.223 -0.360 ----- RESID 58 (H): 1.211 -0.196 -1.170 -0.579 -2.501 0.019 RESID 59 (I): 2.822 -0.246 -0.965 -0.246 -0.122 -0.308 RESID 60 (R): 1.104 -0.186 -0.537 -1.022 0.442 -0.261 RESID 61 (H): 1.358 -0.603 -0.536 -1.042 -2.410 -0.014 RESID 62 (Y): -3.309 -0.209 0.517 2.905 -1.744 -0.841 RESID 63 (D): -1.516 0.338 0.887 -1.365 -1.025 0.414 RESID 64 (W): -0.941 0.154 1.128 -0.787 0.630 -0.479 RESID 65 (N): 0.545 -0.221 -0.359 1.689 1.579 0.518 RESID 66 (G): -0.409 ----- 0.986 1.273 ----- 0.422 RESID 67 (A): -3.826 0.130 0.616 -0.083 1.029 -0.760 RESID 68 (M): -3.887 -0.034 -0.720 -0.195 0.524 0.064 RESID 69 (Q): -0.006 -0.043 -0.533 0.767 -0.939 0.721 RESID 70 (P): ----- 0.078 0.994 -0.043 -0.152 ----- RESID 71 (M): -1.194 -0.235 -1.249 0.724 1.082 -1.210 RESID 72 (V): -2.150 -0.062 -1.028 0.258 0.126 -0.579 RESID 73 (S): -1.469 -0.068 1.410 0.921 -0.272 -0.423 RESID 74 (K): 2.120 -0.194 -0.428 0.487 -0.309 0.134 RESID 75 (M): 2.079 -0.798 -0.348 0.778 0.702 -0.342 RESID 76 (L): -3.355 -0.432 0.569 2.130 0.919 -0.001 RESID 77 (G): -0.704 ----- 0.307 0.135 ----- -0.206 RESID 78 (A): 0.483 -0.078 1.413 0.629 -1.522 0.138 RESID 79 (D): 1.467 -0.190 1.049 0.833 -0.767 -0.214 RESID 80 (G): -2.449 ----- 1.171 0.448 ----- 0.551 RESID 81 (V): 1.276 -0.885 0.609 2.272 -2.007 0.157 RESID 82 (T): 1.572 -0.137 1.103 -0.013 -1.249 0.021 RESID 83 (A): 3.412 0.185 -0.369 -0.050 -0.117 0.058 RESID 84 (G): -1.941 ----- 0.783 0.254 ----- -0.127 RESID 85 (S): -0.638 0.085 -1.214 1.944 0.436 -0.015 RESID 86 (V): -0.391 0.580 1.495 1.053 -0.370 1.096 RESID 87 (L): -0.089 0.220 -0.242 0.877 3.661 0.126 RESID 88 (L): -1.089 0.042 -1.167 -0.005 2.874 -0.054 RESID 89 (V): 2.683 0.169 -0.131 0.051 -0.406 0.842 RESID 90 (D): -0.812 0.020 -0.199 -0.200 -0.549 -0.610 RESID 91 (S): 2.524 -0.112 -0.527 -0.962 0.037 -0.627 RESID 92 (V): 3.231 -0.273 0.029 0.213 -0.889 -0.939 RESID 93 (N): 2.388 -0.118 0.738 0.108 -0.463 -0.352 RESID 94 (N): 3.015 -0.074 -0.769 0.692 -0.404 0.268 RESID 95 (R): 4.279 0.082 -0.026 -0.831 -1.668 0.234 RESID 96 (T): -5.173 0.737 -0.284 -1.107 1.398 0.286 RESID 97 (N): -3.760 0.069 0.834 -0.511 -1.504 -0.448 RESID 98 (G): 2.317 ----- -0.549 0.827 ----- 0.695 RESID 99 (S): -0.003 -1.114 -0.909 1.169 -1.293 0.274 RESID 100 (L): 1.427 -0.319 -0.809 1.112 0.239 -1.015 RESID 101 (N): 0.579 0.080 -0.277 -0.001 -1.156 0.426 RESID 102 (A): 3.151 -0.148 1.065 0.140 -0.444 0.095 RESID 103 (A): 3.627 0.215 1.622 1.246 -0.828 0.684 RESID 104 (E): -1.075 0.130 1.166 -0.716 0.613 -0.902 RESID 105 (A): 1.438 -0.316 -1.113 0.539 -1.431 -0.533 RESID 106 (T): -0.668 -0.271 -0.616 0.117 0.120 0.002 RESID 107 (E): -0.432 0.018 -0.127 -0.349 -0.162 -0.072 RESID 108 (T): -1.498 -0.131 -0.534 0.419 -0.253 -0.071 RESID 109 (L): 2.670 0.171 -0.796 -0.084 -0.045 -0.771 RESID 110 (R): -0.386 -0.197 -0.215 1.359 0.590 0.458 RESID 111 (N): -1.085 -0.133 0.202 0.263 -0.587 0.318 RESID 112 (A): -0.773 0.042 0.105 -0.381 -1.272 -0.145 RESID 113 (L): -0.909 -0.036 -1.618 -1.109 3.088 -0.865 RESID 114 (A): -0.113 0.285 0.097 -0.713 0.254 0.255 RESID 115 (N): 0.136 0.008 -0.114 -0.143 0.075 0.131 RESID 116 (N): -0.660 -0.098 -0.715 0.955 0.512 0.491 RESID 117 (G): -1.747 ----- -0.392 0.377 ----- 0.263 RESID 118 (K): -0.327 -0.182 -1.152 0.542 -0.374 0.063 RESID 119 (F): -2.679 -0.081 -0.241 -0.528 1.765 0.750 RESID 120 (T): -0.291 -0.250 0.208 0.549 0.301 -0.399 RESID 121 (L): -1.803 0.423 1.392 0.322 -0.813 0.334 RESID 122 (V): 4.956 -0.378 1.913 2.795 -1.297 0.084 RESID 123 (S): 6.279 -0.106 -0.630 0.914 0.580 0.755 RESID 124 (A): -0.544 -0.017 1.668 -0.368 -0.243 0.265 RESID 125 (Q): 1.644 0.098 1.366 1.041 0.263 -0.251 RESID 126 (Q): 3.008 -0.264 1.403 1.179 -0.824 0.148 RESID 127 (L): -2.676 -0.171 -0.292 -0.247 0.272 -0.659 RESID 128 (S): -0.497 ----- 0.519 0.749 -0.382 0.059 RESID 129 (M): -0.181 0.117 -0.166 0.313 0.389 -0.018 RESID 130 (A): 0.102 0.307 0.609 -0.463 1.253 -0.786 RESID 131 (K): -1.125 -0.131 -0.961 1.321 0.525 -0.165 RESID 132 (Q): -0.048 -0.139 1.305 0.758 0.239 0.138 RESID 133 (Q): 1.852 0.031 -0.605 0.038 -0.416 -0.177 RESID 134 (L): 2.888 0.044 -0.973 -0.967 -0.142 -0.300 RESID 135 (G): 2.509 ----- -0.258 1.101 ----- -0.030 RESID 136 (L): -2.262 0.127 0.518 -1.257 -0.005 0.000 RESID 137 (S): 6.401 -0.151 1.288 1.567 -1.617 0.388 RESID 138 (P): ----- -0.076 1.320 0.582 0.481 ----- RESID 139 (Q): -1.772 -0.075 -1.458 -0.773 -2.102 -0.126 RESID 140 (D): 1.639 0.155 0.114 -1.117 0.289 -0.740 RESID 141 (S): 6.553 0.285 -1.341 -1.888 1.445 0.999 RESID 142 (L): -0.926 -0.041 -0.975 -1.196 -0.790 -0.117 RESID 143 (G): -0.015 ----- 0.655 -0.122 ----- -0.648 RESID 144 (T): -1.325 -0.164 0.411 0.919 -1.079 0.146 RESID 145 (R): -1.443 -0.126 -0.990 0.420 0.352 -0.155 RESID 146 (S): -1.023 -0.168 1.229 -0.274 -0.283 -0.286 RESID 147 (K): 0.699 0.046 -0.805 -0.329 -0.099 -0.555 RESID 148 (A): -1.864 -0.218 -0.201 0.511 0.970 -0.264 RESID 149 (I): -2.445 -0.082 -0.595 -0.513 -0.188 -0.458 RESID 150 (G): -1.351 ----- 0.911 0.020 ----- -0.801 RESID 151 (I): -0.315 -0.010 -0.449 0.275 -0.615 0.637 RESID 152 (A): -0.905 -0.081 0.192 -0.311 1.010 -0.112 RESID 153 (R): 1.468 -0.099 1.336 1.145 -0.504 0.456 RESID 154 (N): 2.622 -0.135 1.056 1.899 0.773 -0.268 RESID 155 (V): -6.933 0.372 -0.442 -0.789 -1.326 0.174 RESID 156 (G): 1.562 ----- 1.053 0.863 ----- -0.327 RESID 157 (A): -0.983 -0.521 0.834 1.087 -1.621 0.220 RESID 158 (H): 3.040 -0.437 0.073 -1.230 -0.596 -0.286 RESID 159 (Y): 0.286 0.922 -0.155 -1.764 2.111 -0.232 RESID 160 (V): 1.827 0.011 -0.884 -0.025 -1.044 -0.142 RESID 161 (L): -1.228 0.250 0.189 -0.105 2.520 -0.286 RESID 162 (Y): 0.787 0.263 0.252 -2.021 2.418 -0.256 RESID 163 (S): -2.446 0.072 -0.004 1.899 2.069 0.626 RESID 164 (S): -1.374 0.181 -0.307 -1.016 0.107 0.570 RESID 165 (A): 4.777 -0.105 -1.471 -1.669 -2.189 0.545 RESID 166 (S): -1.099 -0.374 -1.252 0.407 -0.010 0.384 RESID 167 (G): -2.136 ----- 0.334 -0.669 ----- -0.553 RESID 168 (N): 4.566 -0.558 2.337 0.872 -0.939 0.729 RESID 169 (V): 1.829 -0.142 -0.530 -0.415 -0.515 0.392 RESID 170 (N): 2.939 0.222 1.728 -0.341 0.027 0.787 RESID 171 (A): 0.711 0.244 -2.019 1.559 -1.691 0.603 RESID 172 (P): ----- -0.456 -0.928 2.082 -0.514 ----- RESID 173 (T): -1.285 0.064 -0.041 -0.771 1.437 -0.223 RESID 174 (L): -1.419 -0.021 -1.148 -0.523 2.174 0.017 RESID 175 (Q): -3.214 0.556 -0.064 -1.508 2.733 0.204 RESID 176 (M): -1.625 -0.050 -0.309 0.594 1.290 -0.542 RESID 177 (Q): -2.358 0.359 -0.096 -0.570 0.778 0.078 RESID 178 (L): -4.127 -0.168 -1.089 -0.015 1.686 -0.184 RESID 179 (M): 2.081 0.028 0.754 -0.428 3.239 1.208 RESID 180 (L): 1.647 0.509 0.926 -0.933 1.321 -0.115 RESID 181 (V): 5.306 -0.611 -0.640 2.890 -0.519 -0.050 RESID 182 (Q): -2.220 -0.014 -0.610 0.744 0.492 0.353 RESID 183 (T): -4.879 0.170 1.006 -1.355 0.950 -0.791 RESID 184 (G): -0.539 ----- -0.113 0.679 ----- 0.371 RESID 185 (E): 0.599 -0.407 0.353 1.839 -0.923 -0.034 RESID 186 (I): 0.580 0.113 0.316 -0.446 -1.227 0.095 RESID 187 (I): -0.314 0.019 0.909 -0.994 -0.721 -0.256 RESID 188 (W): -0.394 -0.493 -0.775 2.097 -1.602 -0.270 RESID 189 (S): 2.791 0.629 -0.626 1.060 -0.728 -0.522 RESID 190 (G): 1.546 ----- -0.779 -0.012 ----- -0.465 RESID 191 (K): 1.061 0.122 0.649 -0.218 0.482 -0.026 RESID 192 (G): 3.482 ----- -1.738 -0.192 ----- 0.422 RESID 193 (A): -3.613 -0.282 -0.764 0.162 0.982 -0.105 RESID 194 (V): 0.024 0.023 0.768 0.517 -1.440 -0.509 RESID 195 (S): 4.936 0.279 1.304 0.985 0.530 1.309 RESID 196 (Q): 1.285 0.392 0.409 1.438 0.766 0.314 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 164 Average Difference: -0.449 +/- 2.531 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 186 Average Difference: 0.011 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 176 Average Difference: -0.057 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 177 Average Difference: -0.149 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 161 Average Difference: -0.039 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 164 Average Difference: 0.004 +/- 0.458 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.293 0.381 RESID 3 (H): C 173.984 173.984 174.024 -0.040 RESID 3 (H): CA 55.399 55.399 56.286 -0.887 RESID 3 (H): CB 29.078 29.078 29.473 -0.395 RESID 4 (M): N 122.806 122.806 118.627 4.179 RESID 4 (M): HA 4.485 4.485 4.209 0.276 RESID 4 (M): C 175.849 175.849 176.189 -0.340 RESID 4 (M): CA 55.353 55.353 56.317 -0.964 RESID 4 (M): CB 33.158 33.158 32.123 1.035 RESID 4 (M): H 8.424 8.424 8.724 -0.300 RESID 5 (V): N 122.038 122.038 116.791 5.247 RESID 5 (V): HA 4.075 4.075 4.280 -0.205 RESID 5 (V): C 176.576 176.576 175.345 1.231 RESID 5 (V): CA 62.630 62.630 62.926 -0.296 RESID 5 (V): CB 32.769 32.769 32.342 0.427 RESID 5 (V): H 8.226 8.226 7.896 0.330 RESID 6 (G): N 112.836 112.836 107.272 5.564 RESID 6 (G): C 173.893 173.893 173.378 0.515 RESID 6 (G): CA 45.246 45.246 45.367 -0.121 RESID 6 (G): H 8.502 8.502 7.806 0.696 RESID 7 (Q): N 119.793 119.793 119.148 0.645 RESID 7 (Q): C 175.757 175.757 175.013 0.744 RESID 7 (Q): CA 55.645 55.645 56.030 -0.385 RESID 7 (Q): CB 29.790 29.790 29.059 0.731 RESID 7 (Q): H 8.116 8.116 7.928 0.188 RESID 8 (R): N 122.587 122.587 119.495 3.092 RESID 8 (R): HA 4.313 4.313 4.073 0.240 RESID 8 (R): C 175.932 175.932 174.560 1.372 RESID 8 (R): CA 56.069 56.069 57.671 -1.602 RESID 8 (R): CB 30.942 30.942 28.492 2.450 RESID 8 (R): H 8.398 8.398 8.797 -0.399 RESID 9 (E): N 123.302 123.302 120.102 3.200 RESID 9 (E): C 174.195 174.195 175.119 -0.924 RESID 9 (E): CA 54.026 54.026 53.021 1.005 RESID 9 (E): CB 29.231 29.231 31.003 -1.772 RESID 9 (E): H 8.391 8.391 7.921 0.470 RESID 12 (P): HA 4.419 4.419 4.812 -0.393 RESID 12 (P): C 176.901 176.901 177.493 -0.592 RESID 12 (P): CA 63.035 63.035 62.403 0.632 RESID 12 (P): CB 32.013 32.013 32.303 -0.290 RESID 13 (V): N 120.126 120.126 120.063 0.063 RESID 13 (V): HA 4.045 4.045 3.949 0.096 RESID 13 (V): C 176.109 176.109 176.119 -0.010 RESID 13 (V): CA 62.376 62.376 62.970 -0.594 RESID 13 (V): CB 32.756 32.756 32.349 0.407 RESID 13 (V): H 8.122 8.122 7.901 0.221 RESID 14 (E): N 124.120 124.120 120.506 3.614 RESID 14 (E): HA 4.318 4.318 4.187 0.131 RESID 14 (E): C 175.866 175.866 175.454 0.412 RESID 14 (E): CA 55.975 55.975 56.483 -0.508 RESID 14 (E): CB 29.928 29.928 29.304 0.624 RESID 14 (E): H 8.363 8.363 8.507 -0.144 RESID 15 (E): HA 4.306 4.306 4.246 0.060 RESID 15 (E): C 175.899 175.899 176.351 -0.452 RESID 15 (E): CA 56.101 56.101 56.247 -0.146 RESID 15 (E): CB 29.999 29.999 29.713 0.286 RESID 16 (V): N 122.468 122.468 125.438 -2.970 RESID 16 (V): HA 4.057 4.057 4.116 -0.059 RESID 16 (V): C 175.740 175.740 175.542 0.198 RESID 16 (V): CA 62.320 62.320 62.547 -0.227 RESID 16 (V): CB 32.687 32.687 32.061 0.626 RESID 16 (V): H 8.176 8.176 8.398 -0.222 RESID 17 (K): N 126.968 126.968 129.225 -2.257 RESID 17 (K): HA 4.597 4.597 4.777 -0.180 RESID 17 (K): C 174.199 174.199 174.269 -0.070 RESID 17 (K): CA 53.895 53.895 53.554 0.341 RESID 17 (K): CB 32.620 32.620 34.135 -1.515 RESID 17 (K): H 8.369 8.369 8.420 -0.051 RESID 23 (P): HA 4.382 4.382 4.401 -0.019 RESID 23 (P): C 176.407 176.407 175.464 0.943 RESID 23 (P): CA 63.038 63.038 63.002 0.036 RESID 23 (P): CB 32.117 32.117 32.328 -0.211 RESID 24 (A): N 124.440 124.440 125.431 -0.991 RESID 24 (A): HA 4.278 4.278 4.592 -0.314 RESID 24 (A): C 177.471 177.471 176.388 1.083 RESID 24 (A): CA 52.324 52.324 52.062 0.262 RESID 24 (A): CB 19.340 19.340 20.352 -1.012 RESID 24 (A): H 8.345 8.345 8.326 0.019 RESID 25 (E): N 120.662 120.662 123.697 -3.035 RESID 25 (E): HA 4.612 4.612 4.577 0.035 RESID 25 (E): C 174.313 174.313 174.521 -0.208 RESID 25 (E): CA 53.742 53.742 53.544 0.198 RESID 25 (E): CB 29.088 29.088 30.312 -1.224 RESID 25 (E): H 8.219 8.219 8.505 -0.286 RESID 29 (P): HA 4.419 4.419 4.548 -0.129 RESID 29 (P): CA 62.995 62.995 63.029 -0.034 RESID 29 (P): CB 32.062 32.062 32.426 -0.364 RESID 30 (V): N 121.551 121.551 120.978 0.573 RESID 30 (V): CA 59.806 59.806 59.440 0.366 RESID 30 (V): CB 32.511 32.511 33.005 -0.494 RESID 30 (V): H 8.161 8.161 7.986 0.175 RESID 31 (P): C 176.894 176.894 176.235 0.659 RESID 32 (T): N 115.226 115.226 116.309 -1.083 RESID 32 (T): HA 4.276 4.276 4.397 -0.121 RESID 32 (T): C 174.345 174.345 173.769 0.576 RESID 32 (T): CA 61.925 61.925 62.003 -0.078 RESID 32 (T): CB 69.930 69.930 69.251 0.679 RESID 32 (T): H 8.184 8.184 7.947 0.237 RESID 33 (V): N 123.624 123.624 119.646 3.978 RESID 33 (V): C 174.291 174.291 174.029 0.262 RESID 33 (V): CA 59.600 59.600 59.603 -0.003 RESID 33 (V): CB 32.697 32.697 31.719 0.978 RESID 33 (V): H 8.097 8.097 8.147 -0.050 RESID 34 (P): HA 4.425 4.425 4.465 -0.040 RESID 34 (P): C 176.745 176.745 175.995 0.750 RESID 34 (P): CA 63.203 63.203 63.081 0.122 RESID 34 (P): CB 32.217 32.217 32.441 -0.224 RESID 35 (S): N 116.407 116.407 116.218 0.189 RESID 35 (S): HA 4.427 4.427 4.442 -0.015 RESID 35 (S): C 174.178 174.178 174.380 -0.202 RESID 35 (S): CA 58.196 58.196 57.843 0.353 RESID 35 (S): CB 63.911 63.911 63.690 0.221 RESID 35 (S): H 8.316 8.316 8.129 0.187 RESID 36 (V): N 122.591 122.591 124.663 -2.072 RESID 36 (V): C 174.385 174.385 175.099 -0.714 RESID 36 (V): CA 59.656 59.656 61.436 -1.780 RESID 36 (V): CB 32.719 32.719 31.471 1.248 RESID 36 (V): H 8.047 8.047 8.417 -0.370 RESID 37 (P): HA 4.421 4.421 4.503 -0.082 RESID 37 (P): C 176.894 176.894 175.999 0.895 RESID 37 (P): CA 63.203 63.203 62.541 0.662 RESID 37 (P): CB 32.217 32.217 32.305 -0.088 RESID 38 (T): N 115.193 115.193 114.397 0.796 RESID 38 (T): HA 4.273 4.273 4.327 -0.054 RESID 38 (T): C 174.267 174.267 174.501 -0.234 RESID 38 (T): CA 61.924 61.924 62.252 -0.328 RESID 38 (T): CB 69.928 69.928 68.625 1.303 RESID 38 (T): H 8.185 8.185 8.187 -0.002 RESID 39 (I): N 124.643 124.643 128.906 -4.263 RESID 39 (I): HA 4.488 4.488 4.362 0.126 RESID 39 (I): C 174.378 174.378 175.136 -0.758 RESID 39 (I): CA 58.549 58.549 59.221 -0.672 RESID 39 (I): CB 38.787 38.787 37.303 1.484 RESID 39 (I): H 8.105 8.105 8.360 -0.255 RESID 43 (P): HA 4.436 4.436 4.520 -0.084 RESID 43 (P): C 177.013 177.013 176.016 0.997 RESID 43 (P): CA 63.271 63.271 62.828 0.443 RESID 43 (P): CB 32.178 32.178 32.343 -0.165 RESID 44 (G): N 109.111 109.111 108.806 0.305 RESID 44 (G): C 171.702 171.702 171.927 -0.225 RESID 44 (G): CA 44.517 44.517 44.778 -0.261 RESID 44 (G): H 8.193 8.193 8.183 0.010 RESID 45 (P): HA 4.424 4.424 4.609 -0.185 RESID 45 (P): C 176.988 176.988 176.737 0.251 RESID 45 (P): CA 63.072 63.072 62.929 0.143 RESID 45 (P): CB 32.063 32.063 32.286 -0.223 RESID 46 (I): N 120.850 120.850 122.499 -1.649 RESID 46 (I): HA 4.097 4.097 3.863 0.234 RESID 46 (I): C 176.217 176.217 175.864 0.353 RESID 46 (I): CA 61.129 61.129 61.699 -0.570 RESID 46 (I): CB 38.700 38.700 37.980 0.720 RESID 46 (I): H 8.165 8.165 8.074 0.091 RESID 47 (E): N 124.520 124.520 120.801 3.719 RESID 47 (E): HA 4.288 4.288 4.168 0.120 RESID 47 (E): C 175.841 175.841 175.441 0.400 RESID 47 (E): CA 56.080 56.080 56.985 -0.905 RESID 47 (E): CB 29.777 29.777 28.434 1.343 RESID 47 (E): H 8.356 8.356 8.393 -0.037 RESID 48 (H): N 119.469 119.469 118.242 1.227 RESID 48 (H): HA 4.673 4.673 5.156 -0.483 RESID 48 (H): C 174.208 174.208 174.549 -0.341 RESID 48 (H): CA 55.247 55.247 54.799 0.448 RESID 48 (H): CB 29.080 29.080 32.296 -3.216 RESID 48 (H): H 8.490 8.490 8.310 0.180 RESID 49 (E): N 122.320 122.320 120.898 1.422 RESID 49 (E): HA 4.313 4.313 4.569 -0.256 RESID 49 (E): C 175.778 175.778 175.090 0.688 RESID 49 (E): CA 56.281 56.281 55.018 1.263 RESID 49 (E): CB 29.736 29.736 32.109 -2.373 RESID 49 (E): H 8.494 8.494 8.685 -0.191 RESID 50 (D): N 121.363 121.363 122.161 -0.798 RESID 50 (D): HA 4.598 4.598 4.580 0.018 RESID 50 (D): C 176.075 176.075 176.184 -0.109 RESID 50 (D): CA 54.220 54.220 54.373 -0.152 RESID 50 (D): CB 40.686 40.686 39.477 1.209 RESID 50 (D): H 8.504 8.504 8.590 -0.086 RESID 51 (Q): N 120.912 120.912 119.419 1.493 RESID 51 (Q): C 176.088 176.088 176.481 -0.393 RESID 51 (Q): CA 55.993 55.993 57.519 -1.526 RESID 51 (Q): CB 29.448 29.448 29.014 0.434 RESID 51 (Q): H 8.378 8.378 7.894 0.484 RESID 52 (T): N 115.165 115.165 110.509 4.656 RESID 52 (T): HA 4.272 4.272 4.478 -0.206 RESID 52 (T): C 173.951 173.951 173.051 0.900 RESID 52 (T): CA 61.933 61.933 61.306 0.627 RESID 52 (T): CB 69.862 69.862 70.063 -0.201 RESID 52 (T): H 8.185 8.185 7.718 0.467 RESID 53 (A): N 127.799 127.799 128.486 -0.687 RESID 53 (A): HA 4.571 4.571 4.781 -0.210 RESID 53 (A): C 174.813 174.813 175.381 -0.568 RESID 53 (A): CA 50.362 50.362 50.800 -0.438 RESID 53 (A): CB 18.247 18.247 19.076 -0.829 RESID 53 (A): H 8.164 8.164 8.177 -0.013 RESID 57 (P): HA 4.366 4.366 4.292 0.074 RESID 57 (P): C 176.585 176.585 175.901 0.684 RESID 57 (P): CA 62.976 62.976 62.394 0.582 RESID 57 (P): CB 32.120 32.120 32.605 -0.485 RESID 58 (H): N 118.990 118.990 117.140 1.850 RESID 58 (H): HA 4.674 4.674 4.943 -0.269 RESID 58 (H): C 173.957 173.957 175.166 -1.209 RESID 58 (H): CA 55.075 55.075 55.606 -0.531 RESID 58 (H): CB 29.079 29.079 31.753 -2.674 RESID 58 (H): H 8.486 8.486 8.263 0.223 RESID 59 (I): N 123.937 123.937 120.917 3.020 RESID 59 (I): HA 4.068 4.068 4.371 -0.303 RESID 59 (I): C 175.517 175.517 176.324 -0.807 RESID 59 (I): CA 60.640 60.640 60.770 -0.130 RESID 59 (I): CB 38.691 38.691 38.772 -0.081 RESID 59 (I): H 8.187 8.187 8.464 -0.277 RESID 60 (R): N 125.434 125.434 123.710 1.724 RESID 60 (R): HA 4.205 4.205 4.388 -0.183 RESID 60 (R): C 174.903 174.903 175.118 -0.215 RESID 60 (R): CA 55.609 55.609 56.545 -0.936 RESID 60 (R): CB 31.425 31.425 30.877 0.548 RESID 60 (R): H 8.303 8.303 8.556 -0.253 RESID 61 (H): N 119.416 119.416 116.520 2.896 RESID 61 (H): HA 4.872 4.872 4.923 -0.051 RESID 61 (H): C 173.552 173.552 173.420 0.132 RESID 61 (H): CA 54.172 54.172 55.071 -0.899 RESID 61 (H): CB 30.510 30.510 32.457 -1.947 RESID 61 (H): H 8.535 8.535 8.449 0.086 RESID 62 (Y): N 120.068 120.068 121.458 -1.390 RESID 62 (Y): HA 4.477 4.477 4.514 -0.037 RESID 62 (Y): C 175.754 175.754 174.715 1.039 RESID 62 (Y): CA 57.322 57.322 55.129 2.193 RESID 62 (Y): CB 38.989 38.989 41.140 -2.151 RESID 62 (Y): H 8.689 8.689 8.969 -0.280 RESID 63 (D): N 121.402 121.402 122.509 -1.107 RESID 63 (D): HA 5.013 5.013 4.536 0.477 RESID 63 (D): C 177.664 177.664 176.611 1.053 RESID 63 (D): CA 51.243 51.243 52.888 -1.645 RESID 63 (D): CB 38.148 38.148 38.922 -0.774 RESID 63 (D): H 8.625 8.625 8.208 0.417 RESID 64 (W): N 124.289 124.289 125.393 -1.104 RESID 64 (W): HA 4.407 4.407 4.262 0.145 RESID 64 (W): C 179.011 179.011 178.071 0.940 RESID 64 (W): CA 60.455 60.455 61.027 -0.572 RESID 64 (W): CB 29.994 29.994 29.466 0.528 RESID 64 (W): H 7.801 7.801 8.440 -0.639 RESID 65 (N): N 117.954 117.954 117.629 0.325 RESID 65 (N): HA 4.211 4.211 4.442 -0.231 RESID 65 (N): C 177.015 177.015 177.500 -0.485 RESID 65 (N): CA 57.907 57.907 56.441 1.466 RESID 65 (N): CB 39.560 39.560 38.065 1.495 RESID 65 (N): H 9.399 9.399 8.976 0.423 RESID 66 (G): N 106.308 106.308 106.301 0.007 RESID 66 (G): C 175.349 175.349 174.188 1.161 RESID 66 (G): CA 47.020 47.020 45.610 1.410 RESID 66 (G): H 8.333 8.333 7.707 0.626 RESID 67 (A): N 119.330 119.330 123.136 -3.806 RESID 67 (A): HA 4.547 4.547 4.403 0.144 RESID 67 (A): C 179.562 179.562 178.934 0.628 RESID 67 (A): CA 53.422 53.422 53.540 -0.118 RESID 67 (A): CB 20.778 20.778 19.742 1.036 RESID 67 (A): H 7.123 7.123 7.887 -0.764 RESID 68 (M): N 114.685 114.685 118.560 -3.875 RESID 68 (M): HA 4.018 4.018 4.042 -0.024 RESID 68 (M): C 177.663 177.663 178.387 -0.724 RESID 68 (M): CA 59.740 59.740 59.984 -0.244 RESID 68 (M): CB 33.145 33.145 32.594 0.551 RESID 68 (M): H 8.717 8.717 8.788 -0.071 RESID 69 (Q): N 118.509 118.509 118.413 0.096 RESID 69 (Q): HA 4.032 4.032 4.077 -0.045 RESID 69 (Q): C 175.803 175.803 176.341 -0.538 RESID 69 (Q): CA 61.868 61.868 61.115 0.752 RESID 69 (Q): CB 25.159 25.159 26.138 -0.979 RESID 69 (Q): H 8.711 8.711 7.983 0.728 RESID 70 (P): HA 4.408 4.408 4.335 0.073 RESID 70 (P): C 179.663 179.663 178.596 1.067 RESID 70 (P): CA 65.622 65.622 65.637 -0.015 RESID 70 (P): CB 31.139 31.139 31.310 -0.171 RESID 71 (M): N 116.081 116.081 117.333 -1.252 RESID 71 (M): HA 4.158 4.158 4.399 -0.241 RESID 71 (M): C 177.129 177.129 178.297 -1.168 RESID 71 (M): CA 59.926 59.926 59.275 0.651 RESID 71 (M): CB 34.221 34.221 33.093 1.128 RESID 71 (M): H 6.676 6.676 7.916 -1.240 RESID 72 (V): N 118.411 118.411 120.695 -2.284 RESID 72 (V): HA 3.293 3.293 3.422 -0.129 RESID 72 (V): C 177.179 177.179 178.123 -0.944 RESID 72 (V): CA 66.777 66.777 66.642 0.135 RESID 72 (V): CB 31.349 31.349 31.017 0.332 RESID 72 (V): H 8.362 8.362 8.869 -0.507 RESID 73 (S): N 112.325 112.325 114.094 -1.769 RESID 73 (S): HA 4.007 4.007 4.056 -0.049 RESID 73 (S): C 177.098 177.098 176.153 0.945 RESID 73 (S): CA 62.030 62.030 61.450 0.580 RESID 73 (S): CB 62.717 62.717 62.869 -0.152 RESID 73 (S): H 7.751 7.751 8.157 -0.406 RESID 74 (K): N 120.769 120.769 119.462 1.307 RESID 74 (K): HA 4.012 4.012 4.149 -0.137 RESID 74 (K): C 178.827 178.827 179.150 -0.323 RESID 74 (K): CA 58.879 58.879 58.676 0.203 RESID 74 (K): CB 32.532 32.532 32.640 -0.108 RESID 74 (K): H 7.402 7.402 7.152 0.250 RESID 75 (M): N 122.438 122.438 119.767 2.671 RESID 75 (M): HA 1.930 1.930 2.445 -0.515 RESID 75 (M): C 177.036 177.036 177.317 -0.281 RESID 75 (M): CA 58.624 58.624 57.738 0.886 RESID 75 (M): CB 32.344 32.344 31.542 0.802 RESID 75 (M): H 7.737 7.737 7.951 -0.214 RESID 76 (L): N 114.339 114.339 116.282 -1.943 RESID 76 (L): HA 3.737 3.737 4.165 -0.428 RESID 76 (L): C 177.596 177.596 177.022 0.574 RESID 76 (L): CA 56.513 56.513 54.492 2.021 RESID 76 (L): CB 41.591 41.591 41.904 -0.313 RESID 76 (L): H 7.497 7.497 7.281 0.216 RESID 77 (G): N 104.177 104.177 105.305 -1.128 RESID 77 (G): C 174.095 174.095 173.920 0.175 RESID 77 (G): CA 44.540 44.540 44.518 0.022 RESID 77 (G): H 7.297 7.297 7.372 -0.075 RESID 78 (A): N 124.611 124.611 123.598 1.013 RESID 78 (A): HA 4.325 4.325 4.626 -0.301 RESID 78 (A): C 177.664 177.664 177.092 0.572 RESID 78 (A): CA 52.321 52.321 51.265 1.056 RESID 78 (A): CB 19.084 19.084 20.809 -1.725 RESID 78 (A): H 7.285 7.285 7.155 0.130 RESID 79 (D): N 121.546 121.546 121.185 0.361 RESID 79 (D): HA 4.427 4.427 4.662 -0.235 RESID 79 (D): C 177.171 177.171 175.925 1.246 RESID 79 (D): CA 55.605 55.605 55.477 0.128 RESID 79 (D): CB 40.492 40.492 40.989 -0.497 RESID 79 (D): H 8.538 8.538 8.742 -0.204 RESID 80 (G): N 109.725 109.725 110.290 -0.565 RESID 80 (G): C 174.559 174.559 173.280 1.279 RESID 80 (G): CA 45.405 45.405 45.047 0.358 RESID 80 (G): H 8.610 8.610 8.353 0.257 RESID 81 (V): N 122.083 122.083 120.153 1.930 RESID 81 (V): HA 3.800 3.800 4.772 -0.973 RESID 81 (V): C 175.283 175.283 174.370 0.913 RESID 81 (V): CA 63.250 63.250 60.957 2.293 RESID 81 (V): CB 31.402 31.402 33.116 -1.714 RESID 81 (V): H 7.489 7.489 7.364 0.125 RESID 82 (T): N 122.356 122.356 120.348 2.008 RESID 82 (T): HA 4.396 4.396 4.559 -0.163 RESID 82 (T): C 174.325 174.325 173.191 1.134 RESID 82 (T): CA 61.072 61.072 61.140 -0.068 RESID 82 (T): CB 70.156 70.156 71.794 -1.638 RESID 82 (T): H 7.864 7.864 7.931 -0.067 RESID 83 (A): N 130.021 130.021 127.591 2.430 RESID 83 (A): HA 3.973 3.973 3.683 0.290 RESID 83 (A): C 177.978 177.978 177.738 0.240 RESID 83 (A): CA 52.948 52.948 52.971 -0.023 RESID 83 (A): CB 18.468 18.468 18.492 -0.024 RESID 83 (A): H 8.729 8.729 8.525 0.204 RESID 84 (G): N 110.093 110.093 110.948 -0.855 RESID 84 (G): C 174.787 174.787 174.085 0.702 RESID 84 (G): CA 45.210 45.210 44.622 0.588 RESID 84 (G): H 8.675 8.675 8.764 -0.089 RESID 85 (S): N 115.189 115.189 115.930 -0.741 RESID 85 (S): HA 4.569 4.569 4.231 0.338 RESID 85 (S): C 172.491 172.491 174.025 -1.534 RESID 85 (S): CA 59.099 59.099 57.715 1.384 RESID 85 (S): CB 65.399 65.399 65.279 0.120 RESID 85 (S): H 7.452 7.452 7.442 0.010 RESID 86 (V): N 124.331 124.331 124.230 0.101 RESID 86 (V): HA 4.879 4.879 4.366 0.513 RESID 86 (V): C 176.013 176.013 174.238 1.775 RESID 86 (V): CA 62.853 62.853 61.314 1.539 RESID 86 (V): CB 32.239 32.239 31.920 0.319 RESID 86 (V): H 9.431 9.431 8.323 1.108 RESID 87 (L): N 130.783 130.783 131.266 -0.483 RESID 87 (L): HA 4.810 4.810 4.481 0.329 RESID 87 (L): C 173.896 173.896 174.260 -0.364 RESID 87 (L): CA 53.442 53.442 52.571 0.872 RESID 87 (L): CB 46.178 46.178 41.445 4.733 RESID 87 (L): H 9.198 9.198 8.910 0.288 RESID 88 (L): N 128.383 128.383 130.036 -1.653 RESID 88 (L): HA 4.453 4.453 4.351 0.102 RESID 88 (L): C 173.805 173.805 175.529 -1.724 RESID 88 (L): CA 54.418 54.418 54.238 0.180 RESID 88 (L): CB 43.743 43.743 40.959 2.784 RESID 88 (L): H 8.309 8.309 8.008 0.301 RESID 89 (V): N 128.767 128.767 124.993 3.774 RESID 89 (V): HA 3.950 3.950 3.921 0.029 RESID 89 (V): C 174.512 174.512 174.697 -0.185 RESID 89 (V): CA 62.122 62.122 61.863 0.259 RESID 89 (V): CB 32.017 32.017 32.422 -0.406 RESID 89 (V): H 8.767 8.767 7.800 0.967 RESID 90 (D): N 126.887 126.887 127.534 -0.647 RESID 90 (D): HA 4.583 4.583 4.538 0.045 RESID 90 (D): C 175.333 175.333 175.931 -0.598 RESID 90 (D): CA 53.311 53.311 53.288 0.023 RESID 90 (D): CB 42.066 42.066 42.715 -0.649 RESID 90 (D): H 7.857 7.857 8.436 -0.579 RESID 91 (S): N 116.168 116.168 116.005 0.163 RESID 91 (S): HA 4.238 4.238 4.264 -0.026 RESID 91 (S): C 174.271 174.271 175.242 -0.971 RESID 91 (S): CA 58.589 58.589 59.303 -0.714 RESID 91 (S): CB 63.647 63.647 63.471 0.176 RESID 91 (S): H 7.701 7.701 8.304 -0.603 RESID 92 (V): N 124.074 124.074 125.907 -1.833 RESID 92 (V): HA 3.711 3.711 3.817 -0.106 RESID 92 (V): C 175.840 175.840 175.858 -0.018 RESID 92 (V): CA 62.687 62.687 62.769 -0.082 RESID 92 (V): CB 31.163 31.163 30.929 0.234 RESID 92 (V): H 7.869 7.869 8.902 -1.033 RESID 93 (N): N 126.619 126.619 122.199 4.420 RESID 93 (N): HA 4.689 4.689 4.726 -0.037 RESID 93 (N): C 174.982 174.982 174.438 0.544 RESID 93 (N): CA 52.616 52.616 52.481 0.135 RESID 93 (N): CB 40.407 40.407 40.757 -0.350 RESID 93 (N): H 8.336 8.336 8.537 -0.201 RESID 94 (N): N 122.103 122.103 119.212 2.891 RESID 94 (N): HA 4.870 4.870 4.940 -0.070 RESID 94 (N): C 174.382 174.382 175.163 -0.781 RESID 94 (N): CA 53.069 53.069 52.351 0.718 RESID 94 (N): CB 38.126 38.126 38.463 -0.337 RESID 94 (N): H 9.086 9.086 8.809 0.277 RESID 95 (R): N 128.351 128.351 124.077 4.274 RESID 95 (R): HA 4.766 4.766 4.682 0.084 RESID 95 (R): C 177.101 177.101 177.088 0.013 RESID 95 (R): CA 54.709 54.709 55.522 -0.813 RESID 95 (R): CB 29.410 29.410 31.044 -1.634 RESID 95 (R): H 9.282 9.282 9.007 0.275 RESID 96 (T): N 111.421 111.421 116.523 -5.102 RESID 96 (T): HA 4.881 4.881 4.152 0.729 RESID 96 (T): C 174.207 174.207 174.520 -0.313 RESID 96 (T): CA 61.844 61.844 62.910 -1.066 RESID 96 (T): CB 71.436 71.436 70.024 1.412 RESID 96 (T): H 7.879 7.879 7.590 0.289 RESID 97 (N): N 115.266 115.266 118.704 -3.438 RESID 97 (N): HA 4.717 4.717 4.619 0.098 RESID 97 (N): C 175.369 175.369 174.633 0.736 RESID 97 (N): CA 52.774 52.774 53.227 -0.453 RESID 97 (N): CB 37.321 37.321 38.795 -1.474 RESID 97 (N): H 8.256 8.256 8.669 -0.413 RESID 98 (G): N 108.006 108.006 106.406 1.600 RESID 98 (G): C 171.871 171.871 172.217 -0.346 RESID 98 (G): CA 45.397 45.397 44.636 0.761 RESID 98 (G): H 8.190 8.190 7.565 0.625 RESID 99 (S): N 116.352 116.352 116.252 0.100 RESID 99 (S): HA 4.451 4.451 5.394 -0.943 RESID 99 (S): C 172.970 172.970 174.219 -1.249 RESID 99 (S): CA 58.220 58.220 56.820 1.400 RESID 99 (S): CB 63.832 63.832 64.487 -0.655 RESID 99 (S): H 8.513 8.513 8.277 0.236 RESID 100 (L): N 121.645 121.645 118.790 2.855 RESID 100 (L): HA 4.621 4.621 4.880 -0.259 RESID 100 (L): C 175.209 175.209 176.309 -1.100 RESID 100 (L): CA 54.669 54.669 53.555 1.114 RESID 100 (L): CB 45.025 45.025 44.906 0.119 RESID 100 (L): H 7.654 7.654 8.452 -0.798 RESID 101 (N): N 120.626 120.626 119.329 1.297 RESID 101 (N): HA 4.922 4.922 4.623 0.299 RESID 101 (N): C 175.370 175.370 175.198 0.172 RESID 101 (N): CA 52.275 52.275 52.644 -0.369 RESID 101 (N): CB 36.776 36.776 37.971 -1.194 RESID 101 (N): H 9.196 9.196 8.898 0.298 RESID 102 (A): N 130.306 130.306 126.227 4.079 RESID 102 (A): HA 3.641 3.641 3.732 -0.091 RESID 102 (A): C 178.968 178.968 177.981 0.987 RESID 102 (A): CA 54.255 54.255 54.525 -0.270 RESID 102 (A): CB 18.233 18.233 18.721 -0.488 RESID 102 (A): H 8.444 8.444 7.977 0.467 RESID 103 (A): N 124.649 124.649 120.034 4.615 RESID 103 (A): HA 4.203 4.203 4.024 0.179 RESID 103 (A): C 180.431 180.431 178.999 1.432 RESID 103 (A): CA 55.545 55.545 54.298 1.247 RESID 103 (A): CB 17.534 17.534 18.388 -0.854 RESID 103 (A): H 8.397 8.397 8.155 0.242 RESID 104 (E): N 119.504 119.504 120.527 -1.023 RESID 104 (E): HA 4.076 4.076 4.151 -0.075 RESID 104 (E): C 179.225 179.225 177.889 1.336 RESID 104 (E): CA 58.553 58.553 58.846 -0.293 RESID 104 (E): CB 29.870 29.870 29.088 0.782 RESID 104 (E): H 7.489 7.489 7.732 -0.243 RESID 105 (A): N 122.877 122.877 121.152 1.725 RESID 105 (A): HA 2.792 2.792 3.328 -0.536 RESID 105 (A): C 178.157 178.157 179.392 -1.235 RESID 105 (A): CA 55.098 55.098 54.590 0.508 RESID 105 (A): CB 15.570 15.570 16.927 -1.357 RESID 105 (A): H 6.793 6.793 7.287 -0.494 RESID 106 (T): N 115.245 115.245 115.845 -0.600 RESID 106 (T): HA 3.538 3.538 3.843 -0.305 RESID 106 (T): C 175.624 175.624 176.086 -0.462 RESID 106 (T): CA 67.165 67.165 67.485 -0.320 RESID 106 (T): CB 68.903 68.903 68.532 0.371 RESID 106 (T): H 8.073 8.073 8.139 -0.066 RESID 107 (E): N 121.514 121.514 121.654 -0.140 RESID 107 (E): HA 3.937 3.937 3.920 0.017 RESID 107 (E): C 178.498 178.498 178.520 -0.022 RESID 107 (E): CA 59.365 59.365 59.718 -0.353 RESID 107 (E): CB 28.844 28.844 28.828 0.016 RESID 107 (E): H 8.091 8.091 8.118 -0.027 RESID 108 (T): N 116.209 116.209 117.692 -1.483 RESID 108 (T): HA 3.935 3.935 4.052 -0.117 RESID 108 (T): C 176.043 176.043 176.766 -0.723 RESID 108 (T): CA 67.202 67.202 66.115 1.087 RESID 108 (T): CB 68.304 68.304 68.730 -0.426 RESID 108 (T): H 7.764 7.764 7.551 0.213 RESID 109 (L): N 125.420 125.420 122.714 2.706 RESID 109 (L): HA 4.056 4.056 3.898 0.158 RESID 109 (L): C 178.034 178.034 178.800 -0.766 RESID 109 (L): CA 58.424 58.424 58.678 -0.254 RESID 109 (L): CB 41.377 41.377 41.456 -0.079 RESID 109 (L): H 7.919 7.919 8.590 -0.671 RESID 110 (R): N 117.180 117.180 117.700 -0.520 RESID 110 (R): HA 3.651 3.651 3.803 -0.152 RESID 110 (R): C 178.921 178.921 179.133 -0.212 RESID 110 (R): CA 60.916 60.916 59.891 1.025 RESID 110 (R): CB 30.194 30.194 29.803 0.391 RESID 110 (R): H 8.347 8.347 7.859 0.488 RESID 111 (N): N 117.043 117.043 118.053 -1.010 RESID 111 (N): HA 4.418 4.418 4.508 -0.090 RESID 111 (N): C 177.600 177.600 177.398 0.202 RESID 111 (N): CA 56.229 56.229 56.025 0.204 RESID 111 (N): CB 38.131 38.131 38.647 -0.516 RESID 111 (N): H 8.091 8.091 7.936 0.155 RESID 112 (A): N 123.200 123.200 123.900 -0.700 RESID 112 (A): HA 4.265 4.265 4.216 0.049 RESID 112 (A): C 179.976 179.976 179.924 0.052 RESID 112 (A): CA 54.637 54.637 55.047 -0.410 RESID 112 (A): CB 17.311 17.311 18.538 -1.227 RESID 112 (A): H 8.345 8.345 8.512 -0.167 RESID 113 (L): N 117.742 117.742 118.699 -0.957 RESID 113 (L): HA 4.083 4.083 4.127 -0.044 RESID 113 (L): C 177.609 177.609 179.336 -1.727 RESID 113 (L): CA 56.673 56.673 57.794 -1.121 RESID 113 (L): CB 43.640 43.640 40.577 3.063 RESID 113 (L): H 7.964 7.964 8.855 -0.891 RESID 114 (A): N 121.983 121.983 122.362 -0.379 RESID 114 (A): HA 4.327 4.327 4.035 0.292 RESID 114 (A): C 179.237 179.237 179.488 -0.251 RESID 114 (A): CA 54.112 54.112 54.873 -0.762 RESID 114 (A): CB 18.907 18.907 18.628 0.279 RESID 114 (A): H 8.072 8.072 7.962 0.110 RESID 115 (N): N 115.929 115.929 116.204 -0.275 RESID 115 (N): HA 4.526 4.526 4.452 0.074 RESID 115 (N): C 175.964 175.964 177.388 -1.424 RESID 115 (N): CA 54.774 54.774 55.951 -1.177 RESID 115 (N): CB 38.663 38.663 38.384 0.279 RESID 115 (N): H 8.203 8.203 8.343 -0.140 RESID 116 (N): N 117.051 117.051 117.423 -0.372 RESID 116 (N): HA 4.482 4.482 4.535 -0.053 RESID 116 (N): C 175.675 175.675 175.796 -0.121 RESID 116 (N): CA 55.278 55.278 54.007 1.271 RESID 116 (N): CB 39.503 39.503 39.542 -0.039 RESID 116 (N): H 7.977 7.977 7.507 0.470 RESID 117 (G): N 105.952 105.952 108.111 -2.159 RESID 117 (G): C 174.365 174.365 174.631 -0.266 RESID 117 (G): CA 46.066 46.066 46.372 -0.306 RESID 117 (G): H 8.180 8.180 7.846 0.334 RESID 118 (K): N 118.473 118.473 118.822 -0.349 RESID 118 (K): HA 4.036 4.036 4.221 -0.185 RESID 118 (K): C 175.620 175.620 176.681 -1.061 RESID 118 (K): CA 58.039 58.039 57.769 0.270 RESID 118 (K): CB 32.592 32.592 32.796 -0.204 RESID 118 (K): H 7.721 7.721 7.843 -0.122 RESID 119 (F): N 114.490 114.490 118.404 -3.914 RESID 119 (F): HA 5.016 5.016 5.112 -0.096 RESID 119 (F): C 176.477 176.477 176.565 -0.088 RESID 119 (F): CA 56.762 56.762 57.603 -0.841 RESID 119 (F): CB 42.443 42.443 40.248 2.195 RESID 119 (F): H 8.252 8.252 7.658 0.594 RESID 120 (T): N 118.873 118.873 118.779 0.094 RESID 120 (T): HA 4.425 4.425 4.667 -0.242 RESID 120 (T): C 173.337 173.337 173.039 0.298 RESID 120 (T): CA 62.038 62.038 61.691 0.347 RESID 120 (T): CB 70.090 70.090 69.699 0.391 RESID 120 (T): H 8.539 8.539 9.007 -0.468 RESID 121 (L): N 126.426 126.426 127.943 -1.517 RESID 121 (L): HA 5.092 5.092 4.737 0.355 RESID 121 (L): C 178.286 178.286 176.950 1.336 RESID 121 (L): CA 54.089 54.089 53.771 0.318 RESID 121 (L): CB 41.860 41.860 42.864 -1.004 RESID 121 (L): H 8.956 8.956 8.684 0.272 RESID 122 (V): N 123.765 123.765 120.266 3.499 RESID 122 (V): HA 3.947 3.947 4.370 -0.423 RESID 122 (V): C 176.891 176.891 174.840 2.051 RESID 122 (V): CA 63.412 63.412 61.381 2.031 RESID 122 (V): CB 32.472 32.472 33.396 -0.924 RESID 122 (V): H 7.932 7.932 7.735 0.197 RESID 123 (S): N 127.276 127.276 119.584 7.692 RESID 123 (S): HA 4.445 4.445 4.680 -0.235 RESID 123 (S): C 174.560 174.560 175.419 -0.859 RESID 123 (S): CA 57.975 57.975 57.049 0.926 RESID 123 (S): CB 65.428 65.428 64.302 1.125 RESID 123 (S): H 9.131 9.131 8.142 0.989 RESID 124 (A): N 124.708 124.708 124.640 0.068 RESID 124 (A): HA 4.058 4.058 4.068 -0.010 RESID 124 (A): C 180.757 180.757 179.308 1.449 RESID 124 (A): CA 55.379 55.379 55.666 -0.287 RESID 124 (A): CB 18.026 18.026 18.215 -0.189 RESID 124 (A): H 9.028 9.028 8.729 0.299 RESID 125 (Q): N 118.359 118.359 117.486 0.873 RESID 125 (Q): HA 4.101 4.101 3.992 0.109 RESID 125 (Q): C 178.419 178.419 177.574 0.845 RESID 125 (Q): CA 59.253 59.253 58.708 0.545 RESID 125 (Q): CB 28.174 28.174 28.094 0.080 RESID 125 (Q): H 8.594 8.594 8.970 -0.376 RESID 126 (Q): N 120.054 120.054 116.870 3.184 RESID 126 (Q): HA 3.983 3.983 4.236 -0.253 RESID 126 (Q): C 179.090 179.090 177.795 1.295 RESID 126 (Q): CA 58.929 58.929 58.107 0.822 RESID 126 (Q): CB 29.084 29.084 29.766 -0.682 RESID 126 (Q): H 7.907 7.907 7.584 0.323 RESID 127 (L): N 119.998 119.998 122.529 -2.531 RESID 127 (L): HA 3.937 3.937 3.972 -0.035 RESID 127 (L): C 177.893 177.893 178.008 -0.115 RESID 127 (L): CA 58.050 58.050 58.692 -0.642 RESID 127 (L): CB 41.704 41.704 41.840 -0.136 RESID 127 (L): H 8.100 8.100 8.609 -0.509 RESID 128 (S): N 114.373 114.373 114.421 -0.048 RESID 128 (S): C 177.333 177.333 176.618 0.715 RESID 128 (S): CA 62.123 62.123 61.563 0.560 RESID 128 (S): CB 62.821 62.821 63.047 -0.226 RESID 128 (S): H 8.258 8.258 7.921 0.337 RESID 129 (M): N 120.405 120.405 120.642 -0.237 RESID 129 (M): HA 4.246 4.246 4.062 0.184 RESID 129 (M): C 178.083 178.083 178.350 -0.267 RESID 129 (M): CA 58.410 58.410 58.063 0.347 RESID 129 (M): CB 32.333 32.333 31.563 0.770 RESID 129 (M): H 7.918 7.918 7.863 0.055 RESID 130 (A): N 122.811 122.811 122.410 0.401 RESID 130 (A): HA 4.113 4.113 3.792 0.321 RESID 130 (A): C 180.056 180.056 179.456 0.600 RESID 130 (A): CA 55.068 55.068 55.477 -0.409 RESID 130 (A): CB 19.307 19.307 18.049 1.258 RESID 130 (A): H 8.023 8.023 8.825 -0.802 RESID 131 (K): N 115.973 115.973 117.680 -1.707 RESID 131 (K): HA 3.710 3.710 3.827 -0.117 RESID 131 (K): C 178.321 178.321 179.492 -1.171 RESID 131 (K): CA 60.930 60.930 59.712 1.218 RESID 131 (K): CB 32.371 32.371 32.129 0.242 RESID 131 (K): H 8.216 8.216 8.178 0.038 RESID 132 (Q): N 118.311 118.311 118.191 0.120 RESID 132 (Q): HA 4.209 4.209 4.298 -0.089 RESID 132 (Q): C 180.031 180.031 178.869 1.162 RESID 132 (Q): CA 59.139 59.139 58.334 0.805 RESID 132 (Q): CB 28.753 28.753 28.764 -0.011 RESID 132 (Q): H 7.814 7.814 7.872 -0.058 RESID 133 (Q): N 119.817 119.817 118.054 1.763 RESID 133 (Q): HA 4.061 4.061 4.039 0.022 RESID 133 (Q): C 177.492 177.492 178.126 -0.634 RESID 133 (Q): CA 58.553 58.553 58.491 0.062 RESID 133 (Q): CB 28.441 28.441 28.875 -0.434 RESID 133 (Q): H 8.184 8.184 8.376 -0.192 RESID 134 (L): N 118.048 118.048 116.085 1.963 RESID 134 (L): HA 4.387 4.387 4.364 0.023 RESID 134 (L): C 177.011 177.011 178.091 -1.080 RESID 134 (L): CA 54.643 54.643 55.883 -1.240 RESID 134 (L): CB 42.590 42.590 42.949 -0.359 RESID 134 (L): H 7.537 7.537 8.083 -0.546 RESID 135 (G): N 107.930 107.930 105.493 2.437 RESID 135 (G): C 174.507 174.507 174.554 -0.047 RESID 135 (G): CA 46.108 46.108 45.123 0.985 RESID 135 (G): H 7.808 7.808 7.986 -0.178 RESID 136 (L): N 120.357 120.357 121.799 -1.442 RESID 136 (L): HA 4.541 4.541 4.359 0.182 RESID 136 (L): C 176.560 176.560 176.193 0.367 RESID 136 (L): CA 53.594 53.594 55.162 -1.568 RESID 136 (L): CB 42.991 42.991 42.845 0.146 RESID 136 (L): H 8.074 8.074 8.050 0.024 RESID 137 (S): N 118.417 118.417 112.022 6.395 RESID 137 (S): HA 4.730 4.730 4.899 -0.169 RESID 137 (S): C 174.656 174.656 172.948 1.708 RESID 137 (S): CA 56.467 56.467 55.813 0.654 RESID 137 (S): CB 63.455 63.455 64.384 -0.929 RESID 137 (S): H 8.852 8.852 8.533 0.319 RESID 138 (P): HA 4.225 4.225 4.319 -0.094 RESID 138 (P): C 177.560 177.560 177.256 0.304 RESID 138 (P): CA 65.266 65.266 64.564 0.702 RESID 138 (P): CB 32.096 32.096 32.292 -0.196 RESID 139 (Q): N 113.852 113.852 115.510 -1.658 RESID 139 (Q): HA 4.273 4.273 4.266 0.007 RESID 139 (Q): C 176.293 176.293 176.290 0.003 RESID 139 (Q): CA 56.073 56.073 57.162 -1.089 RESID 139 (Q): CB 28.734 28.734 29.528 -0.794 RESID 139 (Q): H 8.024 8.024 7.965 0.059 RESID 140 (D): N 121.584 121.584 119.512 2.072 RESID 140 (D): HA 4.590 4.590 4.401 0.189 RESID 140 (D): C 176.407 176.407 176.434 -0.027 RESID 140 (D): CA 55.012 55.012 56.167 -1.155 RESID 140 (D): CB 41.841 41.841 41.421 0.420 RESID 140 (D): H 7.657 7.657 7.598 0.059 RESID 141 (S): N 117.327 117.327 111.183 6.144 RESID 141 (S): HA 4.581 4.581 4.199 0.382 RESID 141 (S): C 174.638 174.638 175.253 -0.615 RESID 141 (S): CA 57.729 57.729 59.618 -1.889 RESID 141 (S): CB 64.396 64.396 63.016 1.380 RESID 141 (S): H 8.479 8.479 7.550 0.929 RESID 142 (L): N 121.973 121.973 120.703 1.270 RESID 142 (L): HA 4.100 4.100 4.163 -0.063 RESID 142 (L): C 177.284 177.284 177.702 -0.418 RESID 142 (L): CA 55.774 55.774 56.375 -0.601 RESID 142 (L): CB 41.260 41.260 42.064 -0.804 RESID 142 (L): H 9.184 9.184 9.057 0.127 RESID 143 (G): N 105.047 105.047 103.901 1.146 RESID 143 (G): C 174.932 174.932 174.428 0.504 RESID 143 (G): CA 46.219 46.219 46.108 0.111 RESID 143 (G): H 8.279 8.279 8.805 -0.526 RESID 144 (T): N 113.208 113.208 113.767 -0.559 RESID 144 (T): HA 4.406 4.406 4.574 -0.168 RESID 144 (T): C 174.957 174.957 173.689 1.268 RESID 144 (T): CA 61.005 61.005 59.532 1.473 RESID 144 (T): CB 70.202 70.202 71.262 -1.060 RESID 144 (T): H 7.650 7.650 7.515 0.135 RESID 145 (R): N 125.189 125.189 124.893 0.296 RESID 145 (R): HA 4.021 4.021 4.221 -0.200 RESID 145 (R): C 177.630 177.630 178.867 -1.237 RESID 145 (R): CA 59.676 59.676 59.085 0.591 RESID 145 (R): CB 29.891 29.891 29.701 0.190 RESID 145 (R): H 8.758 8.758 8.902 -0.144 RESID 146 (S): N 112.109 112.109 113.129 -1.020 RESID 146 (S): HA 4.097 4.097 4.297 -0.200 RESID 146 (S): C 177.531 177.531 176.276 1.255 RESID 146 (S): CA 61.516 61.516 61.640 -0.124 RESID 146 (S): CB 62.210 62.210 62.527 -0.317 RESID 146 (S): H 8.443 8.443 8.728 -0.285 RESID 147 (K): N 122.809 122.809 122.147 0.662 RESID 147 (K): HA 4.170 4.170 4.122 0.048 RESID 147 (K): C 177.856 177.856 178.636 -0.780 RESID 147 (K): CA 58.686 58.686 59.090 -0.404 RESID 147 (K): CB 32.413 32.413 32.477 -0.064 RESID 147 (K): H 7.444 7.444 7.973 -0.529 RESID 148 (A): N 121.555 121.555 123.319 -1.764 RESID 148 (A): HA 3.890 3.890 4.049 -0.159 RESID 148 (A): C 179.284 179.284 179.169 0.115 RESID 148 (A): CA 55.571 55.571 55.104 0.467 RESID 148 (A): CB 19.343 19.343 18.500 0.843 RESID 148 (A): H 8.013 8.013 8.250 -0.237 RESID 149 (I): N 116.550 116.550 118.951 -2.401 RESID 149 (I): HA 3.530 3.530 3.605 -0.075 RESID 149 (I): C 177.584 177.584 178.169 -0.585 RESID 149 (I): CA 65.002 65.002 65.551 -0.549 RESID 149 (I): CB 37.656 37.656 37.816 -0.160 RESID 149 (I): H 8.293 8.293 8.861 -0.568 RESID 150 (G): N 106.997 106.997 108.334 -1.337 RESID 150 (G): C 176.883 176.883 175.993 0.890 RESID 150 (G): CA 47.324 47.324 47.306 0.018 RESID 150 (G): H 7.680 7.680 8.438 -0.758 RESID 151 (I): N 122.296 122.296 122.624 -0.328 RESID 151 (I): HA 3.540 3.540 3.562 -0.022 RESID 151 (I): C 177.367 177.367 177.822 -0.455 RESID 151 (I): CA 64.875 64.875 64.599 0.276 RESID 151 (I): CB 37.416 37.416 38.016 -0.600 RESID 151 (I): H 8.077 8.077 7.421 0.656 RESID 152 (A): N 120.866 120.866 121.977 -1.111 RESID 152 (A): HA 3.806 3.806 3.880 -0.074 RESID 152 (A): C 179.805 179.805 179.611 0.194 RESID 152 (A): CA 55.189 55.189 55.538 -0.349 RESID 152 (A): CB 19.407 19.407 18.371 1.036 RESID 152 (A): H 8.530 8.530 8.689 -0.159 RESID 153 (R): N 116.459 116.459 115.072 1.387 RESID 153 (R): HA 4.072 4.072 4.171 -0.099 RESID 153 (R): C 179.432 179.432 178.172 1.260 RESID 153 (R): CA 59.251 59.251 58.170 1.081 RESID 153 (R): CB 29.964 29.964 30.472 -0.508 RESID 153 (R): H 8.564 8.564 8.221 0.343 RESID 154 (N): N 119.152 119.152 116.494 2.658 RESID 154 (N): HA 4.440 4.440 4.584 -0.144 RESID 154 (N): C 177.180 177.180 176.229 0.951 RESID 154 (N): CA 56.527 56.527 54.585 1.942 RESID 154 (N): CB 39.322 39.322 38.529 0.793 RESID 154 (N): H 7.674 7.674 7.886 -0.212 RESID 155 (V): N 109.163 109.163 116.424 -7.261 RESID 155 (V): HA 4.450 4.450 4.090 0.360 RESID 155 (V): C 175.169 175.169 175.779 -0.610 RESID 155 (V): CA 60.901 60.901 61.900 -0.999 RESID 155 (V): CB 31.930 31.930 32.965 -1.035 RESID 155 (V): H 7.754 7.754 7.582 0.172 RESID 156 (G): N 109.022 109.022 107.248 1.774 RESID 156 (G): C 174.628 174.628 173.543 1.085 RESID 156 (G): CA 45.937 45.937 45.098 0.839 RESID 156 (G): H 7.590 7.590 7.837 -0.247 RESID 157 (A): N 120.391 120.391 121.657 -1.266 RESID 157 (A): HA 4.118 4.118 4.624 -0.506 RESID 157 (A): C 176.377 176.377 175.652 0.725 RESID 157 (A): CA 51.492 51.492 50.457 1.035 RESID 157 (A): CB 19.781 19.781 21.279 -1.498 RESID 157 (A): H 8.266 8.266 8.080 0.186 RESID 158 (H): N 119.967 119.967 116.964 3.003 RESID 158 (H): HA 4.493 4.493 4.947 -0.454 RESID 158 (H): C 175.363 175.363 175.372 -0.009 RESID 158 (H): CA 56.433 56.433 57.914 -1.481 RESID 158 (H): CB 31.757 31.757 32.474 -0.717 RESID 158 (H): H 8.808 8.808 9.219 -0.411 RESID 159 (Y): N 115.212 115.212 115.226 -0.014 RESID 159 (Y): HA 5.720 5.720 4.771 0.949 RESID 159 (Y): C 174.383 174.383 174.493 -0.110 RESID 159 (Y): CA 55.652 55.652 57.527 -1.875 RESID 159 (Y): CB 44.483 44.483 42.385 2.098 RESID 159 (Y): H 7.873 7.873 8.011 -0.138 RESID 160 (V): N 120.870 120.870 118.769 2.101 RESID 160 (V): HA 4.793 4.793 4.724 0.069 RESID 160 (V): C 173.032 173.032 174.057 -1.025 RESID 160 (V): CA 60.534 60.534 60.769 -0.235 RESID 160 (V): CB 35.619 35.619 36.752 -1.133 RESID 160 (V): H 8.907 8.907 9.038 -0.131 RESID 161 (L): N 127.713 127.713 128.891 -1.178 RESID 161 (L): HA 5.227 5.227 5.011 0.216 RESID 161 (L): C 175.029 175.029 175.009 0.020 RESID 161 (L): CA 53.214 53.214 53.616 -0.402 RESID 161 (L): CB 45.443 45.443 42.913 2.530 RESID 161 (L): H 8.679 8.679 8.884 -0.205 RESID 162 (Y): N 129.946 129.946 129.352 0.594 RESID 162 (Y): HA 4.859 4.859 4.884 -0.025 RESID 162 (Y): C 174.999 174.999 174.949 0.050 RESID 162 (Y): CA 57.483 57.483 59.017 -1.534 RESID 162 (Y): CB 40.900 40.900 38.594 2.306 RESID 162 (Y): H 9.401 9.401 9.595 -0.194 RESID 163 (S): N 116.344 116.344 118.287 -1.943 RESID 163 (S): HA 5.549 5.549 5.342 0.207 RESID 163 (S): C 173.621 173.621 173.428 0.193 RESID 163 (S): CA 58.315 58.315 56.087 2.228 RESID 163 (S): CB 66.774 66.774 64.619 2.155 RESID 163 (S): H 8.765 8.765 8.603 0.162 RESID 164 (S): N 114.581 114.581 116.362 -1.781 RESID 164 (S): HA 5.174 5.174 5.010 0.164 RESID 164 (S): C 172.210 172.210 172.504 -0.294 RESID 164 (S): CA 56.728 56.728 57.651 -0.923 RESID 164 (S): CB 66.224 66.224 66.255 -0.031 RESID 164 (S): H 8.942 8.942 8.379 0.563 RESID 165 (A): N 126.629 126.629 121.827 4.802 RESID 165 (A): HA 5.470 5.470 5.687 -0.217 RESID 165 (A): C 174.550 174.550 176.077 -1.527 RESID 165 (A): CA 49.481 49.481 51.075 -1.594 RESID 165 (A): CB 20.010 20.010 22.225 -2.215 RESID 165 (A): H 8.780 8.780 8.220 0.560 RESID 166 (S): N 117.524 117.524 118.514 -0.990 RESID 166 (S): HA 4.440 4.440 4.814 -0.374 RESID 166 (S): C 172.972 172.972 174.209 -1.237 RESID 166 (S): CA 56.699 56.699 56.465 0.234 RESID 166 (S): CB 66.218 66.218 66.166 0.052 RESID 166 (S): H 9.376 9.376 8.983 0.393 RESID 167 (G): N 108.113 108.113 109.663 -1.550 RESID 167 (G): C 173.509 173.509 173.228 0.281 RESID 167 (G): CA 45.163 45.163 46.132 -0.969 RESID 167 (G): H 8.279 8.279 8.689 -0.410 RESID 168 (N): N 123.082 123.082 118.367 4.715 RESID 168 (N): HA 4.488 4.488 4.982 -0.494 RESID 168 (N): C 177.496 177.496 175.097 2.399 RESID 168 (N): CA 52.716 52.716 51.666 1.050 RESID 168 (N): CB 39.785 39.785 41.283 -1.498 RESID 168 (N): H 8.530 8.530 7.842 0.688 RESID 169 (V): N 125.917 125.917 125.367 0.550 RESID 169 (V): HA 3.681 3.681 3.972 -0.291 RESID 169 (V): C 175.643 175.643 176.644 -1.001 RESID 169 (V): CA 64.759 64.759 65.366 -0.607 RESID 169 (V): CB 31.835 31.835 32.278 -0.443 RESID 169 (V): H 8.959 8.959 8.656 0.303 RESID 170 (N): N 118.750 118.750 116.894 1.856 RESID 170 (N): HA 4.521 4.521 4.325 0.196 RESID 170 (N): C 175.588 175.588 173.869 1.719 RESID 170 (N): CA 54.993 54.993 55.135 -0.142 RESID 170 (N): CB 38.803 38.803 38.390 0.413 RESID 170 (N): H 8.553 8.553 8.235 0.318 RESID 171 (A): N 120.265 120.265 120.022 0.243 RESID 171 (A): HA 4.722 4.722 4.415 0.307 RESID 171 (A): C 172.344 172.344 174.418 -2.074 RESID 171 (A): CA 51.087 51.087 49.628 1.459 RESID 171 (A): CB 18.119 18.119 19.956 -1.837 RESID 171 (A): H 7.726 7.726 6.972 0.754 RESID 172 (P): HA 4.671 4.671 5.217 -0.546 RESID 172 (P): C 175.260 175.260 176.156 -0.896 RESID 172 (P): CA 63.708 63.708 61.589 2.119 RESID 172 (P): CB 32.842 32.842 33.450 -0.608 RESID 173 (T): N 115.724 115.724 116.800 -1.076 RESID 173 (T): HA 4.610 4.610 4.551 0.059 RESID 173 (T): C 173.912 173.912 173.933 -0.021 RESID 173 (T): CA 61.959 61.959 62.745 -0.786 RESID 173 (T): CB 70.177 70.177 68.811 1.366 RESID 173 (T): H 8.795 8.795 9.001 -0.206 RESID 174 (L): N 129.818 129.818 131.176 -1.358 RESID 174 (L): HA 5.173 5.173 5.223 -0.050 RESID 174 (L): C 174.373 174.373 175.549 -1.176 RESID 174 (L): CA 53.342 53.342 53.830 -0.488 RESID 174 (L): CB 44.696 44.696 42.534 2.162 RESID 174 (L): H 9.348 9.348 9.322 0.026 RESID 175 (Q): N 124.824 124.824 128.029 -3.205 RESID 175 (Q): HA 5.249 5.249 4.689 0.560 RESID 175 (Q): C 175.058 175.058 175.013 0.045 RESID 175 (Q): CA 54.216 54.216 55.683 -1.467 RESID 175 (Q): CB 32.040 32.040 29.250 2.790 RESID 175 (Q): H 9.125 9.125 8.910 0.215 RESID 176 (M): N 121.856 121.856 123.181 -1.325 RESID 176 (M): HA 5.566 5.566 5.601 -0.035 RESID 176 (M): C 175.098 175.098 175.447 -0.349 RESID 176 (M): CA 54.701 54.701 54.139 0.562 RESID 176 (M): CB 38.939 38.939 37.614 1.325 RESID 176 (M): H 8.568 8.568 8.916 -0.348 RESID 177 (Q): N 118.183 118.183 120.387 -2.204 RESID 177 (Q): HA 5.036 5.036 4.667 0.369 RESID 177 (Q): C 173.115 173.115 173.275 -0.160 RESID 177 (Q): CA 55.541 55.541 56.106 -0.565 RESID 177 (Q): CB 33.539 33.539 32.758 0.781 RESID 177 (Q): H 9.143 9.143 9.118 0.025 RESID 178 (L): N 125.893 125.893 129.789 -3.896 RESID 178 (L): HA 5.226 5.226 5.399 -0.173 RESID 178 (L): C 173.835 173.835 174.924 -1.089 RESID 178 (L): CA 53.629 53.629 53.830 -0.201 RESID 178 (L): CB 45.966 45.966 44.275 1.691 RESID 178 (L): H 9.370 9.370 9.560 -0.190 RESID 179 (M): N 128.662 128.662 126.714 1.948 RESID 179 (M): HA 5.302 5.302 5.293 0.009 RESID 179 (M): C 175.640 175.640 174.783 0.857 RESID 179 (M): CA 54.025 54.025 54.452 -0.427 RESID 179 (M): CB 37.724 37.724 34.594 3.130 RESID 179 (M): H 9.795 9.795 8.537 1.258 RESID 180 (L): N 129.401 129.401 127.316 2.085 RESID 180 (L): HA 4.597 4.597 4.056 0.541 RESID 180 (L): C 176.629 176.629 176.034 0.595 RESID 180 (L): CA 54.600 54.600 55.465 -0.865 RESID 180 (L): CB 43.561 43.561 41.795 1.766 RESID 180 (L): H 9.019 9.019 9.042 -0.023 RESID 181 (V): N 130.670 130.670 125.738 4.932 RESID 181 (V): HA 3.304 3.304 3.873 -0.569 RESID 181 (V): C 176.273 176.273 176.613 -0.340 RESID 181 (V): CA 66.944 66.944 64.041 2.903 RESID 181 (V): CB 31.684 31.684 32.280 -0.596 RESID 181 (V): H 7.959 7.959 7.998 -0.039 RESID 182 (Q): N 115.912 115.912 118.204 -2.292 RESID 182 (Q): HA 3.982 3.982 3.982 -0.000 RESID 182 (Q): C 176.209 176.209 176.877 -0.668 RESID 182 (Q): CA 58.952 58.952 58.179 0.773 RESID 182 (Q): CB 29.156 29.156 28.712 0.444 RESID 182 (Q): H 8.373 8.373 7.973 0.400 RESID 183 (T): N 100.063 100.063 104.898 -4.835 RESID 183 (T): HA 4.585 4.585 4.418 0.167 RESID 183 (T): C 176.095 176.095 175.099 0.996 RESID 183 (T): CA 60.321 60.321 61.671 -1.350 RESID 183 (T): CB 71.074 71.074 70.124 0.950 RESID 183 (T): H 6.533 6.533 7.328 -0.795 RESID 184 (G): N 111.971 111.971 112.346 -0.375 RESID 184 (G): C 173.110 173.110 173.283 -0.173 RESID 184 (G): CA 45.914 45.914 45.200 0.714 RESID 184 (G): H 8.490 8.490 8.116 0.374 RESID 185 (E): N 118.233 118.233 117.840 0.393 RESID 185 (E): HA 4.320 4.320 4.695 -0.375 RESID 185 (E): C 175.662 175.662 175.338 0.324 RESID 185 (E): CA 55.482 55.482 53.716 1.766 RESID 185 (E): CB 31.430 31.430 32.207 -0.777 RESID 185 (E): H 7.600 7.600 7.649 -0.049 RESID 186 (I): N 123.086 123.086 122.429 0.657 RESID 186 (I): HA 4.561 4.561 4.449 0.112 RESID 186 (I): C 177.050 177.050 176.729 0.321 RESID 186 (I): CA 59.694 59.694 60.011 -0.317 RESID 186 (I): CB 35.584 35.584 36.672 -1.088 RESID 186 (I): H 8.821 8.821 8.701 0.120 RESID 187 (I): N 123.581 123.581 124.149 -0.568 RESID 187 (I): HA 4.559 4.559 4.524 0.035 RESID 187 (I): C 175.495 175.495 174.586 0.909 RESID 187 (I): CA 60.955 60.955 62.001 -1.046 RESID 187 (I): CB 39.334 39.334 39.913 -0.579 RESID 187 (I): H 8.785 8.785 9.070 -0.285 RESID 188 (W): N 121.352 121.352 121.335 0.017 RESID 188 (W): HA 4.532 4.532 5.031 -0.499 RESID 188 (W): C 173.125 173.125 174.168 -1.043 RESID 188 (W): CA 59.075 59.075 56.733 2.342 RESID 188 (W): CB 31.348 31.348 33.108 -1.760 RESID 188 (W): H 7.691 7.691 7.841 -0.150 RESID 189 (S): N 121.263 121.263 117.371 3.892 RESID 189 (S): HA 4.536 4.536 3.900 0.636 RESID 189 (S): C 171.152 171.152 171.650 -0.498 RESID 189 (S): CA 56.768 56.768 56.212 0.556 RESID 189 (S): CB 65.792 65.792 66.170 -0.378 RESID 189 (S): H 6.981 6.981 7.528 -0.547 RESID 190 (G): N 107.507 107.507 105.194 2.313 RESID 190 (G): C 171.156 171.156 171.927 -0.771 RESID 190 (G): CA 45.040 45.040 45.106 -0.066 RESID 190 (G): H 7.815 7.815 8.233 -0.418 RESID 191 (K): N 119.422 119.422 117.825 1.597 RESID 191 (K): HA 5.649 5.649 5.551 0.098 RESID 191 (K): C 175.758 175.758 174.824 0.934 RESID 191 (K): CA 54.875 54.875 55.212 -0.337 RESID 191 (K): CB 36.761 36.761 36.509 0.252 RESID 191 (K): H 8.293 8.293 8.309 -0.016 RESID 192 (G): N 110.603 110.603 106.615 3.988 RESID 192 (G): C 171.192 171.192 172.700 -1.508 RESID 192 (G): CA 45.379 45.379 45.621 -0.242 RESID 192 (G): H 8.914 8.914 8.320 0.594 RESID 193 (A): N 125.444 125.444 129.770 -4.326 RESID 193 (A): HA 4.685 4.685 4.877 -0.192 RESID 193 (A): C 176.861 176.861 177.632 -0.771 RESID 193 (A): CA 52.205 52.205 51.967 0.238 RESID 193 (A): CB 20.243 20.243 19.023 1.220 RESID 193 (A): H 8.360 8.360 8.549 -0.189 RESID 194 (V): N 122.659 122.659 121.785 0.874 RESID 194 (V): HA 4.220 4.220 4.260 -0.040 RESID 194 (V): C 175.385 175.385 174.588 0.797 RESID 194 (V): CA 61.252 61.252 60.633 0.619 RESID 194 (V): CB 32.846 32.846 33.968 -1.121 RESID 194 (V): H 8.279 8.279 8.828 -0.549 RESID 195 (S): N 122.496 122.496 117.478 5.018 RESID 195 (S): HA 4.769 4.769 4.484 0.285 RESID 195 (S): C 174.298 174.298 172.778 1.520 RESID 195 (S): CA 57.364 57.364 56.442 0.922 RESID 195 (S): CB 64.988 64.988 64.813 0.175 RESID 195 (S): H 9.140 9.140 7.856 1.284 RESID 196 (Q): N 122.315 122.315 120.525 1.790 RESID 196 (Q): HA 4.530 4.530 4.114 0.416 RESID 196 (Q): C 175.370 175.370 174.808 0.562 RESID 196 (Q): CA 56.084 56.084 54.764 1.320 RESID 196 (Q): CB 30.901 30.901 30.159 0.742 RESID 196 (Q): H 8.700 8.700 8.384 0.316 N HA C CA CB H RESID 4 (M): 4.179 0.276 -0.340 -0.964 1.035 -0.300 RESID 5 (V): 5.247 -0.205 1.231 -0.296 0.427 0.330 RESID 6 (G): 5.564 ----- 0.515 -0.121 ----- 0.696 RESID 7 (Q): 0.645 ----- 0.744 -0.385 0.731 0.188 RESID 8 (R): 3.092 0.240 1.372 -1.602 2.450 -0.399 RESID 9 (E): 3.200 ----- -0.924 1.005 -1.772 0.470 RESID 12 (P): ----- -0.393 -0.592 0.632 -0.290 ----- RESID 13 (V): 0.063 0.096 -0.010 -0.594 0.407 0.221 RESID 14 (E): 3.614 0.131 0.412 -0.508 0.624 -0.144 RESID 15 (E): ----- 0.060 -0.452 -0.146 0.286 ----- RESID 16 (V): -2.970 -0.059 0.198 -0.227 0.626 -0.222 RESID 17 (K): -2.257 -0.180 -0.070 0.341 -1.515 -0.051 RESID 23 (P): ----- -0.019 0.943 0.036 -0.211 ----- RESID 24 (A): -0.991 -0.314 1.083 0.262 -1.012 0.019 RESID 25 (E): -3.035 0.035 -0.208 0.198 -1.224 -0.286 RESID 29 (P): ----- -0.129 ----- -0.034 -0.364 ----- RESID 30 (V): 0.573 ----- ----- 0.366 -0.494 0.175 RESID 31 (P): ----- ----- 0.659 ----- ----- ----- RESID 32 (T): -1.083 -0.121 0.576 -0.078 0.679 0.237 RESID 33 (V): 3.978 ----- 0.262 -0.003 0.978 -0.050 RESID 34 (P): ----- -0.040 0.750 0.122 -0.224 ----- RESID 35 (S): 0.189 -0.015 -0.202 0.353 0.221 0.187 RESID 36 (V): -2.072 ----- -0.714 -1.780 1.248 -0.370 RESID 37 (P): ----- -0.082 0.895 0.662 -0.088 ----- RESID 38 (T): 0.796 -0.054 -0.234 -0.328 1.303 -0.002 RESID 39 (I): -4.263 0.126 -0.758 -0.672 1.484 -0.255 RESID 43 (P): ----- -0.084 0.997 0.443 -0.165 ----- RESID 44 (G): 0.305 ----- -0.225 -0.261 ----- 0.010 RESID 45 (P): ----- -0.185 0.251 0.143 -0.223 ----- RESID 46 (I): -1.649 0.234 0.353 -0.570 0.720 0.091 RESID 47 (E): 3.719 0.120 0.400 -0.905 1.343 -0.037 RESID 48 (H): 1.227 -0.483 -0.341 0.448 -3.216 0.180 RESID 49 (E): 1.422 -0.256 0.688 1.263 -2.373 -0.191 RESID 50 (D): -0.798 0.018 -0.109 -0.152 1.209 -0.086 RESID 51 (Q): 1.493 ----- -0.393 -1.526 0.434 0.484 RESID 52 (T): 4.656 -0.206 0.900 0.627 -0.201 0.467 RESID 53 (A): -0.687 -0.210 -0.568 -0.438 -0.829 -0.013 RESID 57 (P): ----- 0.074 0.684 0.582 -0.485 ----- RESID 58 (H): 1.850 -0.269 -1.209 -0.531 -2.674 0.223 RESID 59 (I): 3.020 -0.303 -0.807 -0.130 -0.081 -0.277 RESID 60 (R): 1.724 -0.183 -0.215 -0.936 0.548 -0.253 RESID 61 (H): 2.896 -0.051 0.132 -0.899 -1.947 0.086 RESID 62 (Y): -1.390 -0.037 1.039 2.193 -2.151 -0.280 RESID 63 (D): -1.107 0.477 1.053 -1.645 -0.774 0.417 RESID 64 (W): -1.104 0.145 0.940 -0.572 0.528 -0.639 RESID 65 (N): 0.325 -0.231 -0.485 1.466 1.495 0.423 RESID 66 (G): 0.007 ----- 1.161 1.410 ----- 0.626 RESID 67 (A): -3.806 0.144 0.628 -0.118 1.036 -0.764 RESID 68 (M): -3.875 -0.024 -0.724 -0.244 0.551 -0.071 RESID 69 (Q): 0.096 -0.045 -0.538 0.752 -0.979 0.728 RESID 70 (P): ----- 0.073 1.067 -0.015 -0.171 ----- RESID 71 (M): -1.252 -0.241 -1.168 0.651 1.128 -1.240 RESID 72 (V): -2.284 -0.129 -0.944 0.135 0.332 -0.507 RESID 73 (S): -1.769 -0.049 0.945 0.580 -0.152 -0.406 RESID 74 (K): 1.307 -0.137 -0.323 0.203 -0.108 0.250 RESID 75 (M): 2.671 -0.515 -0.281 0.886 0.802 -0.214 RESID 76 (L): -1.943 -0.428 0.574 2.021 -0.313 0.216 RESID 77 (G): -1.128 ----- 0.175 0.022 ----- -0.075 RESID 78 (A): 1.013 -0.301 0.572 1.056 -1.725 0.130 RESID 79 (D): 0.361 -0.235 1.246 0.128 -0.497 -0.204 RESID 80 (G): -0.565 ----- 1.279 0.358 ----- 0.257 RESID 81 (V): 1.930 -0.973 0.913 2.293 -1.714 0.125 RESID 82 (T): 2.008 -0.163 1.134 -0.068 -1.638 -0.067 RESID 83 (A): 2.430 0.290 0.240 -0.023 -0.024 0.204 RESID 84 (G): -0.855 ----- 0.702 0.588 ----- -0.089 RESID 85 (S): -0.741 0.338 -1.534 1.384 0.120 0.010 RESID 86 (V): 0.101 0.513 1.775 1.539 0.319 1.108 RESID 87 (L): -0.483 0.329 -0.364 0.872 4.733 0.288 RESID 88 (L): -1.653 0.102 -1.724 0.180 2.784 0.301 RESID 89 (V): 3.774 0.029 -0.185 0.259 -0.406 0.967 RESID 90 (D): -0.647 0.045 -0.598 0.023 -0.649 -0.579 RESID 91 (S): 0.163 -0.026 -0.971 -0.714 0.176 -0.603 RESID 92 (V): -1.833 -0.106 -0.018 -0.082 0.234 -1.033 RESID 93 (N): 4.420 -0.037 0.544 0.135 -0.350 -0.201 RESID 94 (N): 2.891 -0.070 -0.781 0.718 -0.337 0.277 RESID 95 (R): 4.274 0.084 0.013 -0.813 -1.634 0.275 RESID 96 (T): -5.102 0.729 -0.313 -1.066 1.412 0.289 RESID 97 (N): -3.438 0.098 0.736 -0.453 -1.474 -0.413 RESID 98 (G): 1.600 ----- -0.346 0.761 ----- 0.625 RESID 99 (S): 0.100 -0.943 -1.249 1.400 -0.655 0.236 RESID 100 (L): 2.855 -0.259 -1.100 1.114 0.119 -0.798 RESID 101 (N): 1.297 0.299 0.172 -0.369 -1.194 0.298 RESID 102 (A): 4.079 -0.091 0.987 -0.270 -0.488 0.467 RESID 103 (A): 4.615 0.179 1.432 1.247 -0.854 0.242 RESID 104 (E): -1.023 -0.075 1.336 -0.293 0.782 -0.243 RESID 105 (A): 1.725 -0.536 -1.235 0.508 -1.357 -0.494 RESID 106 (T): -0.600 -0.305 -0.462 -0.320 0.371 -0.066 RESID 107 (E): -0.140 0.017 -0.022 -0.353 0.016 -0.027 RESID 108 (T): -1.483 -0.117 -0.723 1.087 -0.426 0.213 RESID 109 (L): 2.706 0.158 -0.766 -0.254 -0.079 -0.671 RESID 110 (R): -0.520 -0.152 -0.212 1.025 0.391 0.488 RESID 111 (N): -1.010 -0.090 0.202 0.204 -0.516 0.155 RESID 112 (A): -0.700 0.049 0.052 -0.410 -1.227 -0.167 RESID 113 (L): -0.957 -0.044 -1.727 -1.121 3.063 -0.891 RESID 114 (A): -0.379 0.292 -0.251 -0.762 0.279 0.110 RESID 115 (N): -0.275 0.074 -1.424 -1.177 0.279 -0.140 RESID 116 (N): -0.372 -0.053 -0.121 1.271 -0.039 0.470 RESID 117 (G): -2.159 ----- -0.266 -0.306 ----- 0.334 RESID 118 (K): -0.349 -0.185 -1.061 0.270 -0.204 -0.122 RESID 119 (F): -3.914 -0.096 -0.088 -0.841 2.195 0.594 RESID 120 (T): 0.094 -0.242 0.298 0.347 0.391 -0.468 RESID 121 (L): -1.517 0.355 1.336 0.318 -1.004 0.272 RESID 122 (V): 3.499 -0.423 2.051 2.031 -0.924 0.197 RESID 123 (S): 7.692 -0.235 -0.859 0.926 1.125 0.989 RESID 124 (A): 0.068 -0.010 1.449 -0.287 -0.189 0.299 RESID 125 (Q): 0.873 0.109 0.845 0.545 0.080 -0.376 RESID 126 (Q): 3.184 -0.253 1.295 0.822 -0.682 0.323 RESID 127 (L): -2.531 -0.035 -0.115 -0.642 -0.136 -0.509 RESID 128 (S): -0.048 ----- 0.715 0.560 -0.226 0.337 RESID 129 (M): -0.237 0.184 -0.267 0.347 0.770 0.055 RESID 130 (A): 0.401 0.321 0.600 -0.409 1.258 -0.802 RESID 131 (K): -1.707 -0.117 -1.171 1.218 0.242 0.038 RESID 132 (Q): 0.120 -0.089 1.162 0.805 -0.011 -0.058 RESID 133 (Q): 1.763 0.022 -0.634 0.062 -0.434 -0.192 RESID 134 (L): 1.963 0.023 -1.080 -1.240 -0.359 -0.546 RESID 135 (G): 2.437 ----- -0.047 0.985 ----- -0.178 RESID 136 (L): -1.442 0.182 0.367 -1.568 0.146 0.024 RESID 137 (S): 6.395 -0.169 1.708 0.654 -0.929 0.319 RESID 138 (P): ----- -0.094 0.304 0.702 -0.196 ----- RESID 139 (Q): -1.658 0.007 0.003 -1.089 -0.794 0.059 RESID 140 (D): 2.072 0.189 -0.027 -1.155 0.420 0.059 RESID 141 (S): 6.144 0.382 -0.615 -1.889 1.380 0.929 RESID 142 (L): 1.270 -0.063 -0.418 -0.601 -0.804 0.127 RESID 143 (G): 1.146 ----- 0.504 0.111 ----- -0.526 RESID 144 (T): -0.559 -0.168 1.268 1.473 -1.060 0.135 RESID 145 (R): 0.296 -0.200 -1.237 0.591 0.190 -0.144 RESID 146 (S): -1.020 -0.200 1.255 -0.124 -0.317 -0.285 RESID 147 (K): 0.662 0.048 -0.780 -0.404 -0.064 -0.529 RESID 148 (A): -1.764 -0.159 0.115 0.467 0.843 -0.237 RESID 149 (I): -2.401 -0.075 -0.585 -0.549 -0.160 -0.568 RESID 150 (G): -1.337 ----- 0.890 0.018 ----- -0.758 RESID 151 (I): -0.328 -0.022 -0.455 0.276 -0.600 0.656 RESID 152 (A): -1.111 -0.074 0.194 -0.349 1.036 -0.159 RESID 153 (R): 1.387 -0.099 1.260 1.081 -0.508 0.343 RESID 154 (N): 2.658 -0.144 0.951 1.942 0.793 -0.212 RESID 155 (V): -7.261 0.360 -0.610 -0.999 -1.035 0.172 RESID 156 (G): 1.774 ----- 1.085 0.839 ----- -0.247 RESID 157 (A): -1.266 -0.506 0.725 1.035 -1.498 0.186 RESID 158 (H): 3.003 -0.454 -0.009 -1.481 -0.717 -0.411 RESID 159 (Y): -0.014 0.949 -0.110 -1.875 2.098 -0.138 RESID 160 (V): 2.101 0.069 -1.025 -0.235 -1.133 -0.131 RESID 161 (L): -1.178 0.216 0.020 -0.402 2.530 -0.205 RESID 162 (Y): 0.594 -0.025 0.050 -1.534 2.306 -0.194 RESID 163 (S): -1.943 0.207 0.193 2.228 2.155 0.162 RESID 164 (S): -1.781 0.164 -0.294 -0.923 -0.031 0.563 RESID 165 (A): 4.802 -0.217 -1.527 -1.594 -2.215 0.560 RESID 166 (S): -0.990 -0.374 -1.237 0.234 0.052 0.393 RESID 167 (G): -1.550 ----- 0.281 -0.969 ----- -0.410 RESID 168 (N): 4.715 -0.494 2.399 1.050 -1.498 0.688 RESID 169 (V): 0.550 -0.291 -1.001 -0.607 -0.443 0.303 RESID 170 (N): 1.856 0.196 1.719 -0.142 0.413 0.318 RESID 171 (A): 0.243 0.307 -2.074 1.459 -1.837 0.754 RESID 172 (P): ----- -0.546 -0.896 2.119 -0.608 ----- RESID 173 (T): -1.076 0.059 -0.021 -0.786 1.366 -0.206 RESID 174 (L): -1.358 -0.050 -1.176 -0.488 2.162 0.026 RESID 175 (Q): -3.205 0.560 0.045 -1.467 2.790 0.215 RESID 176 (M): -1.325 -0.035 -0.349 0.562 1.325 -0.348 RESID 177 (Q): -2.204 0.369 -0.160 -0.565 0.781 0.025 RESID 178 (L): -3.896 -0.173 -1.089 -0.201 1.691 -0.190 RESID 179 (M): 1.948 0.009 0.857 -0.427 3.130 1.258 RESID 180 (L): 2.085 0.541 0.595 -0.865 1.766 -0.023 RESID 181 (V): 4.932 -0.569 -0.340 2.903 -0.596 -0.039 RESID 182 (Q): -2.292 -0.000 -0.668 0.773 0.444 0.400 RESID 183 (T): -4.835 0.167 0.996 -1.350 0.950 -0.795 RESID 184 (G): -0.375 ----- -0.173 0.714 ----- 0.374 RESID 185 (E): 0.393 -0.375 0.324 1.766 -0.777 -0.049 RESID 186 (I): 0.657 0.112 0.321 -0.317 -1.088 0.120 RESID 187 (I): -0.568 0.035 0.909 -1.046 -0.579 -0.285 RESID 188 (W): 0.017 -0.499 -1.043 2.342 -1.760 -0.150 RESID 189 (S): 3.892 0.636 -0.498 0.556 -0.378 -0.547 RESID 190 (G): 2.313 ----- -0.771 -0.066 ----- -0.418 RESID 191 (K): 1.597 0.098 0.934 -0.337 0.252 -0.016 RESID 192 (G): 3.988 ----- -1.508 -0.242 ----- 0.594 RESID 193 (A): -4.326 -0.192 -0.771 0.238 1.220 -0.189 RESID 194 (V): 0.874 -0.040 0.797 0.619 -1.121 -0.549 RESID 195 (S): 5.018 0.285 1.520 0.922 0.175 1.284 RESID 196 (Q): 1.790 0.416 0.562 1.320 0.742 0.316 DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 164 Average Difference: -0.401 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 186 Average Difference: 0.008 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 176 Average Difference: -0.067 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 177 Average Difference: -0.100 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 161 Average Difference: -0.051 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 164 Average Difference: -0.018 +/- 0.431 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.733 -0.059 RESID 3 (H): C 173.984 173.984 173.873 0.111 RESID 3 (H): CA 55.399 55.399 55.325 0.073 RESID 3 (H): CB 29.078 29.078 27.985 1.093 RESID 4 (M): N 122.806 122.806 121.501 1.305 RESID 4 (M): HA 4.485 4.485 4.632 -0.147 RESID 4 (M): C 175.849 175.849 175.677 0.172 RESID 4 (M): CA 55.353 55.353 55.517 -0.164 RESID 4 (M): CB 33.158 33.158 33.757 -0.599 RESID 4 (M): H 8.424 8.424 8.036 0.388 RESID 5 (V): N 122.038 122.038 118.672 3.366 RESID 5 (V): HA 4.075 4.075 4.308 -0.233 RESID 5 (V): C 176.576 176.576 175.662 0.914 RESID 5 (V): CA 62.630 62.630 62.498 0.133 RESID 5 (V): CB 32.769 32.769 32.519 0.251 RESID 5 (V): H 8.226 8.226 7.891 0.335 RESID 6 (G): N 112.836 112.836 107.771 5.065 RESID 6 (G): C 173.893 173.893 174.992 -1.099 RESID 6 (G): CA 45.246 45.246 44.713 0.533 RESID 6 (G): H 8.502 8.502 8.070 0.432 RESID 7 (Q): N 119.793 119.793 119.332 0.461 RESID 7 (Q): C 175.757 175.757 176.100 -0.343 RESID 7 (Q): CA 55.645 55.645 56.956 -1.311 RESID 7 (Q): CB 29.790 29.790 28.607 1.183 RESID 7 (Q): H 8.116 8.116 7.941 0.175 RESID 8 (R): N 122.587 122.587 119.489 3.098 RESID 8 (R): HA 4.313 4.313 4.134 0.179 RESID 8 (R): C 175.932 175.932 174.823 1.109 RESID 8 (R): CA 56.069 56.069 56.589 -0.520 RESID 8 (R): CB 30.942 30.942 28.782 2.160 RESID 8 (R): H 8.398 8.398 8.273 0.125 RESID 9 (E): N 123.302 123.302 118.515 4.787 RESID 9 (E): C 174.195 174.195 174.898 -0.703 RESID 9 (E): CA 54.026 54.026 56.157 -2.131 RESID 9 (E): CB 29.231 29.231 29.505 -0.274 RESID 9 (E): H 8.391 8.391 8.418 -0.027 RESID 12 (P): HA 4.419 4.419 4.580 -0.161 RESID 12 (P): C 176.901 176.901 176.214 0.687 RESID 12 (P): CA 63.035 63.035 62.966 0.069 RESID 12 (P): CB 32.013 32.013 32.120 -0.107 RESID 13 (V): N 120.126 120.126 120.644 -0.518 RESID 13 (V): HA 4.045 4.045 4.524 -0.479 RESID 13 (V): C 176.109 176.109 176.109 0.000 RESID 13 (V): CA 62.376 62.376 60.270 2.106 RESID 13 (V): CB 32.756 32.756 34.612 -1.856 RESID 13 (V): H 8.122 8.122 8.410 -0.288 RESID 14 (E): N 124.120 124.120 125.766 -1.646 RESID 14 (E): HA 4.318 4.318 4.409 -0.091 RESID 14 (E): C 175.866 175.866 175.735 0.131 RESID 14 (E): CA 55.975 55.975 55.603 0.372 RESID 14 (E): CB 29.928 29.928 28.656 1.272 RESID 14 (E): H 8.363 8.363 8.836 -0.473 RESID 15 (E): HA 4.306 4.306 4.392 -0.086 RESID 15 (E): C 175.899 175.899 175.641 0.258 RESID 15 (E): CA 56.101 56.101 55.392 0.709 RESID 15 (E): CB 29.999 29.999 29.290 0.709 RESID 16 (V): N 122.468 122.468 125.840 -3.372 RESID 16 (V): HA 4.057 4.057 4.065 -0.008 RESID 16 (V): C 175.740 175.740 175.909 -0.169 RESID 16 (V): CA 62.320 62.320 63.052 -0.732 RESID 16 (V): CB 32.687 32.687 32.429 0.258 RESID 16 (V): H 8.176 8.176 7.943 0.233 RESID 17 (K): N 126.968 126.968 128.448 -1.480 RESID 17 (K): HA 4.597 4.597 4.606 -0.009 RESID 17 (K): C 174.199 174.199 174.653 -0.454 RESID 17 (K): CA 53.895 53.895 53.831 0.064 RESID 17 (K): CB 32.620 32.620 32.197 0.423 RESID 17 (K): H 8.369 8.369 8.319 0.050 RESID 23 (P): HA 4.382 4.382 4.336 0.046 RESID 23 (P): C 176.407 176.407 176.164 0.243 RESID 23 (P): CA 63.038 63.038 63.047 -0.009 RESID 23 (P): CB 32.117 32.117 32.578 -0.461 RESID 24 (A): N 124.440 124.440 127.069 -2.629 RESID 24 (A): HA 4.278 4.278 4.631 -0.353 RESID 24 (A): C 177.471 177.471 176.531 0.940 RESID 24 (A): CA 52.324 52.324 51.742 0.582 RESID 24 (A): CB 19.340 19.340 19.060 0.280 RESID 24 (A): H 8.345 8.345 8.334 0.011 RESID 25 (E): N 120.662 120.662 121.819 -1.157 RESID 25 (E): HA 4.612 4.612 4.526 0.086 RESID 25 (E): C 174.313 174.313 174.229 0.084 RESID 25 (E): CA 53.742 53.742 53.128 0.614 RESID 25 (E): CB 29.088 29.088 30.178 -1.090 RESID 25 (E): H 8.219 8.219 8.111 0.108 RESID 29 (P): HA 4.419 4.419 4.600 -0.181 RESID 29 (P): CA 62.995 62.995 62.739 0.256 RESID 29 (P): CB 32.062 32.062 32.703 -0.641 RESID 30 (V): N 121.551 121.551 123.968 -2.417 RESID 30 (V): CA 59.806 59.806 59.866 -0.060 RESID 30 (V): CB 32.511 32.511 32.522 -0.011 RESID 30 (V): H 8.161 8.161 8.218 -0.057 RESID 31 (P): C 176.894 176.894 175.860 1.034 RESID 32 (T): N 115.226 115.226 111.271 3.955 RESID 32 (T): HA 4.276 4.276 4.552 -0.276 RESID 32 (T): C 174.345 174.345 174.143 0.202 RESID 32 (T): CA 61.925 61.925 61.521 0.404 RESID 32 (T): CB 69.930 69.930 70.097 -0.167 RESID 32 (T): H 8.184 8.184 8.168 0.016 RESID 33 (V): N 123.624 123.624 124.696 -1.072 RESID 33 (V): C 174.291 174.291 174.645 -0.354 RESID 33 (V): CA 59.600 59.600 60.387 -0.787 RESID 33 (V): CB 32.697 32.697 32.048 0.649 RESID 33 (V): H 8.097 8.097 8.405 -0.308 RESID 34 (P): HA 4.425 4.425 4.630 -0.205 RESID 34 (P): C 176.745 176.745 175.483 1.262 RESID 34 (P): CA 63.203 63.203 63.222 -0.019 RESID 34 (P): CB 32.217 32.217 32.374 -0.158 RESID 35 (S): N 116.407 116.407 116.275 0.132 RESID 35 (S): HA 4.427 4.427 4.616 -0.189 RESID 35 (S): C 174.178 174.178 172.570 1.608 RESID 35 (S): CA 58.196 58.196 58.362 -0.166 RESID 35 (S): CB 63.911 63.911 64.771 -0.860 RESID 35 (S): H 8.316 8.316 8.578 -0.262 RESID 36 (V): N 122.591 122.591 125.650 -3.059 RESID 36 (V): C 174.385 174.385 174.222 0.163 RESID 36 (V): CA 59.656 59.656 59.089 0.567 RESID 36 (V): CB 32.719 32.719 33.217 -0.498 RESID 36 (V): H 8.047 8.047 8.123 -0.076 RESID 37 (P): HA 4.421 4.421 4.464 -0.043 RESID 37 (P): C 176.894 176.894 175.665 1.229 RESID 37 (P): CA 63.203 63.203 63.273 -0.070 RESID 37 (P): CB 32.217 32.217 32.044 0.173 RESID 38 (T): N 115.193 115.193 117.876 -2.683 RESID 38 (T): HA 4.273 4.273 4.547 -0.274 RESID 38 (T): C 174.267 174.267 173.693 0.574 RESID 38 (T): CA 61.924 61.924 62.046 -0.122 RESID 38 (T): CB 69.928 69.928 69.629 0.298 RESID 38 (T): H 8.185 8.185 8.321 -0.136 RESID 39 (I): N 124.643 124.643 127.777 -3.134 RESID 39 (I): HA 4.488 4.488 4.432 0.056 RESID 39 (I): C 174.378 174.378 174.439 -0.061 RESID 39 (I): CA 58.549 58.549 58.062 0.487 RESID 39 (I): CB 38.787 38.787 38.397 0.390 RESID 39 (I): H 8.105 8.105 8.353 -0.248 RESID 43 (P): HA 4.436 4.436 4.357 0.079 RESID 43 (P): C 177.013 177.013 177.041 -0.028 RESID 43 (P): CA 63.271 63.271 63.061 0.210 RESID 43 (P): CB 32.178 32.178 32.100 0.078 RESID 44 (G): N 109.111 109.111 111.312 -2.201 RESID 44 (G): C 171.702 171.702 171.862 -0.160 RESID 44 (G): CA 44.517 44.517 44.423 0.094 RESID 44 (G): H 8.193 8.193 8.105 0.088 RESID 45 (P): HA 4.424 4.424 4.703 -0.279 RESID 45 (P): C 176.988 176.988 176.783 0.205 RESID 45 (P): CA 63.072 63.072 62.749 0.323 RESID 45 (P): CB 32.063 32.063 32.389 -0.326 RESID 46 (I): N 120.850 120.850 123.943 -3.093 RESID 46 (I): HA 4.097 4.097 3.962 0.135 RESID 46 (I): C 176.217 176.217 176.280 -0.063 RESID 46 (I): CA 61.129 61.129 61.889 -0.760 RESID 46 (I): CB 38.700 38.700 38.265 0.435 RESID 46 (I): H 8.165 8.165 8.244 -0.079 RESID 47 (E): N 124.520 124.520 119.817 4.703 RESID 47 (E): HA 4.288 4.288 3.997 0.291 RESID 47 (E): C 175.841 175.841 175.360 0.481 RESID 47 (E): CA 56.080 56.080 56.392 -0.312 RESID 47 (E): CB 29.777 29.777 29.149 0.628 RESID 47 (E): H 8.356 8.356 8.360 -0.004 RESID 48 (H): N 119.469 119.469 119.411 0.058 RESID 48 (H): HA 4.673 4.673 4.820 -0.147 RESID 48 (H): C 174.208 174.208 175.045 -0.837 RESID 48 (H): CA 55.247 55.247 55.715 -0.468 RESID 48 (H): CB 29.080 29.080 31.061 -1.981 RESID 48 (H): H 8.490 8.490 7.861 0.629 RESID 49 (E): N 122.320 122.320 120.962 1.358 RESID 49 (E): HA 4.313 4.313 4.382 -0.069 RESID 49 (E): C 175.778 175.778 175.089 0.689 RESID 49 (E): CA 56.281 56.281 55.639 0.642 RESID 49 (E): CB 29.736 29.736 31.246 -1.510 RESID 49 (E): H 8.494 8.494 8.660 -0.166 RESID 50 (D): N 121.363 121.363 124.349 -2.986 RESID 50 (D): HA 4.598 4.598 4.720 -0.122 RESID 50 (D): C 176.075 176.075 175.693 0.382 RESID 50 (D): CA 54.220 54.220 53.222 0.998 RESID 50 (D): CB 40.686 40.686 39.851 0.835 RESID 50 (D): H 8.504 8.504 8.598 -0.094 RESID 51 (Q): N 120.912 120.912 121.523 -0.611 RESID 51 (Q): C 176.088 176.088 176.258 -0.170 RESID 51 (Q): CA 55.993 55.993 56.255 -0.263 RESID 51 (Q): CB 29.448 29.448 29.125 0.323 RESID 51 (Q): H 8.378 8.378 8.149 0.229 RESID 52 (T): N 115.165 115.165 114.614 0.551 RESID 52 (T): HA 4.272 4.272 4.241 0.031 RESID 52 (T): C 173.951 173.951 173.887 0.064 RESID 52 (T): CA 61.933 61.933 61.794 0.139 RESID 52 (T): CB 69.862 69.862 69.702 0.160 RESID 52 (T): H 8.185 8.185 8.197 -0.012 RESID 53 (A): N 127.799 127.799 124.673 3.126 RESID 53 (A): HA 4.571 4.571 4.722 -0.151 RESID 53 (A): C 174.813 174.813 175.180 -0.367 RESID 53 (A): CA 50.362 50.362 50.712 -0.350 RESID 53 (A): CB 18.247 18.247 19.004 -0.757 RESID 53 (A): H 8.164 8.164 8.675 -0.511 RESID 57 (P): HA 4.366 4.366 4.458 -0.092 RESID 57 (P): C 176.585 176.585 175.896 0.689 RESID 57 (P): CA 62.976 62.976 62.514 0.462 RESID 57 (P): CB 32.120 32.120 32.463 -0.343 RESID 58 (H): N 118.990 118.990 117.373 1.617 RESID 58 (H): HA 4.674 4.674 4.804 -0.130 RESID 58 (H): C 173.957 173.957 175.364 -1.407 RESID 58 (H): CA 55.075 55.075 55.584 -0.509 RESID 58 (H): CB 29.079 29.079 30.995 -1.916 RESID 58 (H): H 8.486 8.486 8.363 0.123 RESID 59 (I): N 123.937 123.937 121.406 2.531 RESID 59 (I): HA 4.068 4.068 4.187 -0.119 RESID 59 (I): C 175.517 175.517 176.223 -0.706 RESID 59 (I): CA 60.640 60.640 61.121 -0.481 RESID 59 (I): CB 38.691 38.691 38.443 0.248 RESID 59 (I): H 8.187 8.187 8.467 -0.280 RESID 60 (R): N 125.434 125.434 124.218 1.216 RESID 60 (R): HA 4.205 4.205 4.219 -0.014 RESID 60 (R): C 174.903 174.903 174.954 -0.051 RESID 60 (R): CA 55.609 55.609 56.069 -0.460 RESID 60 (R): CB 31.425 31.425 31.067 0.358 RESID 60 (R): H 8.303 8.303 8.433 -0.130 RESID 61 (H): N 119.416 119.416 115.833 3.583 RESID 61 (H): HA 4.872 4.872 4.941 -0.069 RESID 61 (H): C 173.552 173.552 174.040 -0.488 RESID 61 (H): CA 54.172 54.172 55.451 -1.279 RESID 61 (H): CB 30.510 30.510 33.404 -2.894 RESID 61 (H): H 8.535 8.535 8.461 0.074 RESID 62 (Y): N 120.068 120.068 120.597 -0.529 RESID 62 (Y): HA 4.477 4.477 4.641 -0.164 RESID 62 (Y): C 175.754 175.754 175.346 0.408 RESID 62 (Y): CA 57.322 57.322 55.012 2.310 RESID 62 (Y): CB 38.989 38.989 40.911 -1.922 RESID 62 (Y): H 8.689 8.689 8.944 -0.255 RESID 63 (D): N 121.402 121.402 122.930 -1.528 RESID 63 (D): HA 5.013 5.013 4.758 0.255 RESID 63 (D): C 177.664 177.664 176.649 1.015 RESID 63 (D): CA 51.243 51.243 52.586 -1.343 RESID 63 (D): CB 38.148 38.148 38.952 -0.804 RESID 63 (D): H 8.625 8.625 8.334 0.291 RESID 64 (W): N 124.289 124.289 124.506 -0.217 RESID 64 (W): HA 4.407 4.407 4.301 0.106 RESID 64 (W): C 179.011 179.011 177.919 1.092 RESID 64 (W): CA 60.455 60.455 61.410 -0.955 RESID 64 (W): CB 29.994 29.994 29.381 0.613 RESID 64 (W): H 7.801 7.801 8.442 -0.641 RESID 65 (N): N 117.954 117.954 117.308 0.646 RESID 65 (N): HA 4.211 4.211 4.439 -0.228 RESID 65 (N): C 177.015 177.015 177.525 -0.510 RESID 65 (N): CA 57.907 57.907 55.802 2.105 RESID 65 (N): CB 39.560 39.560 38.047 1.513 RESID 65 (N): H 9.399 9.399 8.854 0.545 RESID 66 (G): N 106.308 106.308 105.710 0.598 RESID 66 (G): C 175.349 175.349 174.261 1.088 RESID 66 (G): CA 47.020 47.020 45.756 1.264 RESID 66 (G): H 8.333 8.333 8.048 0.285 RESID 67 (A): N 119.330 119.330 123.352 -4.022 RESID 67 (A): HA 4.547 4.547 4.359 0.188 RESID 67 (A): C 179.562 179.562 178.960 0.602 RESID 67 (A): CA 53.422 53.422 53.764 -0.342 RESID 67 (A): CB 20.778 20.778 19.721 1.057 RESID 67 (A): H 7.123 7.123 7.890 -0.767 RESID 68 (M): N 114.685 114.685 118.689 -4.004 RESID 68 (M): HA 4.018 4.018 4.313 -0.295 RESID 68 (M): C 177.663 177.663 178.823 -1.160 RESID 68 (M): CA 59.740 59.740 59.120 0.620 RESID 68 (M): CB 33.145 33.145 32.844 0.301 RESID 68 (M): H 8.717 8.717 8.707 0.010 RESID 69 (Q): N 118.509 118.509 118.480 0.029 RESID 69 (Q): HA 4.032 4.032 4.086 -0.054 RESID 69 (Q): C 175.803 175.803 176.684 -0.881 RESID 69 (Q): CA 61.868 61.868 61.040 0.828 RESID 69 (Q): CB 25.159 25.159 26.245 -1.086 RESID 69 (Q): H 8.711 8.711 8.005 0.706 RESID 70 (P): HA 4.408 4.408 4.352 0.056 RESID 70 (P): C 179.663 179.663 178.544 1.119 RESID 70 (P): CA 65.622 65.622 65.671 -0.049 RESID 70 (P): CB 31.139 31.139 31.296 -0.157 RESID 71 (M): N 116.081 116.081 116.946 -0.865 RESID 71 (M): HA 4.158 4.158 4.422 -0.264 RESID 71 (M): C 177.129 177.129 178.250 -1.121 RESID 71 (M): CA 59.926 59.926 58.936 0.990 RESID 71 (M): CB 34.221 34.221 32.966 1.255 RESID 71 (M): H 6.676 6.676 7.853 -1.177 RESID 72 (V): N 118.411 118.411 121.564 -3.153 RESID 72 (V): HA 3.293 3.293 3.469 -0.176 RESID 72 (V): C 177.179 177.179 178.397 -1.218 RESID 72 (V): CA 66.777 66.777 66.442 0.335 RESID 72 (V): CB 31.349 31.349 30.919 0.430 RESID 72 (V): H 8.362 8.362 8.933 -0.571 RESID 73 (S): N 112.325 112.325 113.908 -1.583 RESID 73 (S): HA 4.007 4.007 4.110 -0.103 RESID 73 (S): C 177.098 177.098 175.702 1.396 RESID 73 (S): CA 62.030 62.030 61.236 0.794 RESID 73 (S): CB 62.717 62.717 62.958 -0.241 RESID 73 (S): H 7.751 7.751 8.372 -0.621 RESID 74 (K): N 120.769 120.769 118.739 2.030 RESID 74 (K): HA 4.012 4.012 4.244 -0.232 RESID 74 (K): C 178.827 178.827 179.384 -0.557 RESID 74 (K): CA 58.879 58.879 58.185 0.694 RESID 74 (K): CB 32.532 32.532 32.810 -0.278 RESID 74 (K): H 7.402 7.402 7.296 0.106 RESID 75 (M): N 122.438 122.438 119.904 2.534 RESID 75 (M): HA 1.930 1.930 2.604 -0.674 RESID 75 (M): C 177.036 177.036 177.165 -0.129 RESID 75 (M): CA 58.624 58.624 57.755 0.869 RESID 75 (M): CB 32.344 32.344 31.659 0.685 RESID 75 (M): H 7.737 7.737 7.932 -0.195 RESID 76 (L): N 114.339 114.339 117.182 -2.843 RESID 76 (L): HA 3.737 3.737 4.211 -0.474 RESID 76 (L): C 177.596 177.596 176.762 0.834 RESID 76 (L): CA 56.513 56.513 54.612 1.901 RESID 76 (L): CB 41.591 41.591 41.823 -0.232 RESID 76 (L): H 7.497 7.497 7.433 0.064 RESID 77 (G): N 104.177 104.177 105.739 -1.562 RESID 77 (G): C 174.095 174.095 173.897 0.198 RESID 77 (G): CA 44.540 44.540 44.392 0.148 RESID 77 (G): H 7.297 7.297 7.294 0.003 RESID 78 (A): N 124.611 124.611 123.671 0.940 RESID 78 (A): HA 4.325 4.325 4.591 -0.266 RESID 78 (A): C 177.664 177.664 176.475 1.189 RESID 78 (A): CA 52.321 52.321 51.388 0.933 RESID 78 (A): CB 19.084 19.084 20.894 -1.810 RESID 78 (A): H 7.285 7.285 7.142 0.143 RESID 79 (D): N 121.546 121.546 119.994 1.552 RESID 79 (D): HA 4.427 4.427 4.619 -0.192 RESID 79 (D): C 177.171 177.171 176.167 1.004 RESID 79 (D): CA 55.605 55.605 54.679 0.926 RESID 79 (D): CB 40.492 40.492 41.192 -0.700 RESID 79 (D): H 8.538 8.538 8.773 -0.235 RESID 80 (G): N 109.725 109.725 111.805 -2.080 RESID 80 (G): C 174.559 174.559 173.420 1.139 RESID 80 (G): CA 45.405 45.405 44.863 0.542 RESID 80 (G): H 8.610 8.610 8.174 0.436 RESID 81 (V): N 122.083 122.083 121.374 0.709 RESID 81 (V): HA 3.800 3.800 4.633 -0.833 RESID 81 (V): C 175.283 175.283 174.542 0.741 RESID 81 (V): CA 63.250 63.250 61.048 2.202 RESID 81 (V): CB 31.402 31.402 33.027 -1.625 RESID 81 (V): H 7.489 7.489 7.458 0.031 RESID 82 (T): N 122.356 122.356 120.139 2.217 RESID 82 (T): HA 4.396 4.396 4.521 -0.126 RESID 82 (T): C 174.325 174.325 173.204 1.121 RESID 82 (T): CA 61.072 61.072 61.332 -0.260 RESID 82 (T): CB 70.156 70.156 71.675 -1.519 RESID 82 (T): H 7.864 7.864 7.979 -0.115 RESID 83 (A): N 130.021 130.021 126.362 3.659 RESID 83 (A): HA 3.973 3.973 3.640 0.333 RESID 83 (A): C 177.978 177.978 177.799 0.179 RESID 83 (A): CA 52.948 52.948 53.329 -0.381 RESID 83 (A): CB 18.468 18.468 18.415 0.053 RESID 83 (A): H 8.729 8.729 8.561 0.168 RESID 84 (G): N 110.093 110.093 110.904 -0.811 RESID 84 (G): C 174.787 174.787 173.920 0.867 RESID 84 (G): CA 45.210 45.210 44.598 0.612 RESID 84 (G): H 8.675 8.675 8.934 -0.259 RESID 85 (S): N 115.189 115.189 115.680 -0.491 RESID 85 (S): HA 4.569 4.569 4.251 0.318 RESID 85 (S): C 172.491 172.491 173.945 -1.454 RESID 85 (S): CA 59.099 59.099 57.401 1.698 RESID 85 (S): CB 65.399 65.399 65.139 0.259 RESID 85 (S): H 7.452 7.452 7.367 0.085 RESID 86 (V): N 124.331 124.331 124.851 -0.520 RESID 86 (V): HA 4.879 4.879 4.443 0.436 RESID 86 (V): C 176.013 176.013 174.300 1.713 RESID 86 (V): CA 62.853 62.853 61.433 1.420 RESID 86 (V): CB 32.239 32.239 32.087 0.152 RESID 86 (V): H 9.431 9.431 8.295 1.136 RESID 87 (L): N 130.783 130.783 131.265 -0.482 RESID 87 (L): HA 4.810 4.810 4.575 0.235 RESID 87 (L): C 173.896 173.896 174.252 -0.356 RESID 87 (L): CA 53.442 53.442 52.611 0.832 RESID 87 (L): CB 46.178 46.178 41.961 4.217 RESID 87 (L): H 9.198 9.198 9.024 0.174 RESID 88 (L): N 128.383 128.383 129.473 -1.090 RESID 88 (L): HA 4.453 4.453 4.425 0.028 RESID 88 (L): C 173.805 173.805 174.996 -1.191 RESID 88 (L): CA 54.418 54.418 54.329 0.089 RESID 88 (L): CB 43.743 43.743 40.888 2.855 RESID 88 (L): H 8.309 8.309 8.561 -0.252 RESID 89 (V): N 128.767 128.767 124.524 4.243 RESID 89 (V): HA 3.950 3.950 3.863 0.087 RESID 89 (V): C 174.512 174.512 174.950 -0.438 RESID 89 (V): CA 62.122 62.122 61.888 0.234 RESID 89 (V): CB 32.017 32.017 32.349 -0.332 RESID 89 (V): H 8.767 8.767 7.865 0.902 RESID 90 (D): N 126.887 126.887 127.661 -0.774 RESID 90 (D): HA 4.583 4.583 4.550 0.033 RESID 90 (D): C 175.333 175.333 175.505 -0.172 RESID 90 (D): CA 53.311 53.311 53.430 -0.119 RESID 90 (D): CB 42.066 42.066 42.718 -0.652 RESID 90 (D): H 7.857 7.857 8.594 -0.737 RESID 91 (S): N 116.168 116.168 114.414 1.754 RESID 91 (S): HA 4.238 4.238 4.392 -0.154 RESID 91 (S): C 174.271 174.271 175.152 -0.881 RESID 91 (S): CA 58.589 58.589 59.348 -0.759 RESID 91 (S): CB 63.647 63.647 63.620 0.027 RESID 91 (S): H 7.701 7.701 8.316 -0.615 RESID 92 (V): N 124.074 124.074 123.231 0.843 RESID 92 (V): HA 3.711 3.711 3.927 -0.216 RESID 92 (V): C 175.840 175.840 175.449 0.391 RESID 92 (V): CA 62.687 62.687 61.656 1.031 RESID 92 (V): CB 31.163 31.163 31.363 -0.200 RESID 92 (V): H 7.869 7.869 8.931 -1.062 RESID 93 (N): N 126.619 126.619 122.059 4.560 RESID 93 (N): HA 4.689 4.689 4.714 -0.025 RESID 93 (N): C 174.982 174.982 174.421 0.561 RESID 93 (N): CA 52.616 52.616 52.370 0.246 RESID 93 (N): CB 40.407 40.407 40.614 -0.207 RESID 93 (N): H 8.336 8.336 8.505 -0.169 RESID 94 (N): N 122.103 122.103 118.799 3.304 RESID 94 (N): HA 4.870 4.870 4.930 -0.060 RESID 94 (N): C 174.382 174.382 175.246 -0.864 RESID 94 (N): CA 53.069 53.069 52.283 0.786 RESID 94 (N): CB 38.126 38.126 38.869 -0.743 RESID 94 (N): H 9.086 9.086 8.766 0.320 RESID 95 (R): N 128.351 128.351 123.857 4.494 RESID 95 (R): HA 4.766 4.766 4.703 0.063 RESID 95 (R): C 177.101 177.101 176.693 0.408 RESID 95 (R): CA 54.709 54.709 55.400 -0.691 RESID 95 (R): CB 29.410 29.410 30.897 -1.487 RESID 95 (R): H 9.282 9.282 8.845 0.437 RESID 96 (T): N 111.421 111.421 115.210 -3.789 RESID 96 (T): HA 4.881 4.881 4.109 0.772 RESID 96 (T): C 174.207 174.207 175.424 -1.217 RESID 96 (T): CA 61.844 61.844 61.986 -0.142 RESID 96 (T): CB 71.436 71.436 69.537 1.899 RESID 96 (T): H 7.879 7.879 7.482 0.397 RESID 97 (N): N 115.266 115.266 118.519 -3.253 RESID 97 (N): HA 4.717 4.717 4.596 0.121 RESID 97 (N): C 175.369 175.369 174.907 0.462 RESID 97 (N): CA 52.774 52.774 53.339 -0.565 RESID 97 (N): CB 37.321 37.321 38.775 -1.454 RESID 97 (N): H 8.256 8.256 8.685 -0.429 RESID 98 (G): N 108.006 108.006 105.634 2.372 RESID 98 (G): C 171.871 171.871 172.546 -0.675 RESID 98 (G): CA 45.397 45.397 44.935 0.462 RESID 98 (G): H 8.190 8.190 7.472 0.718 RESID 99 (S): N 116.352 116.352 116.792 -0.440 RESID 99 (S): HA 4.451 4.451 5.461 -1.010 RESID 99 (S): C 172.970 172.970 173.422 -0.452 RESID 99 (S): CA 58.220 58.220 57.280 0.940 RESID 99 (S): CB 63.832 63.832 64.972 -1.140 RESID 99 (S): H 8.513 8.513 8.268 0.245 RESID 100 (L): N 121.645 121.645 119.605 2.040 RESID 100 (L): HA 4.621 4.621 4.920 -0.299 RESID 100 (L): C 175.209 175.209 176.134 -0.925 RESID 100 (L): CA 54.669 54.669 53.426 1.243 RESID 100 (L): CB 45.025 45.025 44.721 0.304 RESID 100 (L): H 7.654 7.654 8.502 -0.848 RESID 101 (N): N 120.626 120.626 119.160 1.466 RESID 101 (N): HA 4.922 4.922 4.601 0.321 RESID 101 (N): C 175.370 175.370 175.123 0.247 RESID 101 (N): CA 52.275 52.275 52.590 -0.315 RESID 101 (N): CB 36.776 36.776 37.954 -1.178 RESID 101 (N): H 9.196 9.196 8.809 0.387 RESID 102 (A): N 130.306 130.306 126.968 3.338 RESID 102 (A): HA 3.641 3.641 3.757 -0.116 RESID 102 (A): C 178.968 178.968 178.130 0.838 RESID 102 (A): CA 54.255 54.255 54.108 0.147 RESID 102 (A): CB 18.233 18.233 18.600 -0.367 RESID 102 (A): H 8.444 8.444 8.332 0.112 RESID 103 (A): N 124.649 124.649 121.479 3.170 RESID 103 (A): HA 4.203 4.203 4.066 0.137 RESID 103 (A): C 180.431 180.431 178.972 1.459 RESID 103 (A): CA 55.545 55.545 54.456 1.089 RESID 103 (A): CB 17.534 17.534 18.477 -0.943 RESID 103 (A): H 8.397 8.397 8.126 0.271 RESID 104 (E): N 119.504 119.504 120.328 -0.824 RESID 104 (E): HA 4.076 4.076 4.280 -0.204 RESID 104 (E): C 179.225 179.225 177.933 1.292 RESID 104 (E): CA 58.553 58.553 58.764 -0.211 RESID 104 (E): CB 29.870 29.870 29.061 0.809 RESID 104 (E): H 7.489 7.489 7.606 -0.117 RESID 105 (A): N 122.877 122.877 121.643 1.234 RESID 105 (A): HA 2.792 2.792 3.181 -0.389 RESID 105 (A): C 178.157 178.157 179.351 -1.194 RESID 105 (A): CA 55.098 55.098 54.737 0.360 RESID 105 (A): CB 15.570 15.570 17.086 -1.516 RESID 105 (A): H 6.793 6.793 7.311 -0.518 RESID 106 (T): N 115.245 115.245 115.849 -0.604 RESID 106 (T): HA 3.538 3.538 3.814 -0.276 RESID 106 (T): C 175.624 175.624 176.298 -0.674 RESID 106 (T): CA 67.165 67.165 67.064 0.101 RESID 106 (T): CB 68.903 68.903 68.851 0.052 RESID 106 (T): H 8.073 8.073 8.092 -0.019 RESID 107 (E): N 121.514 121.514 120.773 0.741 RESID 107 (E): HA 3.937 3.937 3.944 -0.007 RESID 107 (E): C 178.498 178.498 178.695 -0.197 RESID 107 (E): CA 59.365 59.365 59.404 -0.039 RESID 107 (E): CB 28.844 28.844 28.763 0.081 RESID 107 (E): H 8.091 8.091 8.141 -0.050 RESID 108 (T): N 116.209 116.209 116.942 -0.733 RESID 108 (T): HA 3.935 3.935 4.114 -0.179 RESID 108 (T): C 176.043 176.043 176.477 -0.434 RESID 108 (T): CA 67.202 67.202 65.990 1.212 RESID 108 (T): CB 68.304 68.304 68.484 -0.180 RESID 108 (T): H 7.764 7.764 7.620 0.144 RESID 109 (L): N 125.420 125.420 122.556 2.864 RESID 109 (L): HA 4.056 4.056 3.898 0.158 RESID 109 (L): C 178.034 178.034 178.916 -0.882 RESID 109 (L): CA 58.424 58.424 58.625 -0.201 RESID 109 (L): CB 41.377 41.377 41.349 0.028 RESID 109 (L): H 7.919 7.919 8.613 -0.694 RESID 110 (R): N 117.180 117.180 117.764 -0.584 RESID 110 (R): HA 3.651 3.651 3.790 -0.139 RESID 110 (R): C 178.921 178.921 179.204 -0.283 RESID 110 (R): CA 60.916 60.916 59.918 0.998 RESID 110 (R): CB 30.194 30.194 29.730 0.464 RESID 110 (R): H 8.347 8.347 7.802 0.545 RESID 111 (N): N 117.043 117.043 117.739 -0.696 RESID 111 (N): HA 4.418 4.418 4.512 -0.094 RESID 111 (N): C 177.600 177.600 177.381 0.219 RESID 111 (N): CA 56.229 56.229 56.390 -0.161 RESID 111 (N): CB 38.131 38.131 38.592 -0.461 RESID 111 (N): H 8.091 8.091 7.867 0.224 RESID 112 (A): N 123.200 123.200 123.603 -0.403 RESID 112 (A): HA 4.265 4.265 4.225 0.040 RESID 112 (A): C 179.976 179.976 179.939 0.037 RESID 112 (A): CA 54.637 54.637 54.932 -0.295 RESID 112 (A): CB 17.311 17.311 18.545 -1.234 RESID 112 (A): H 8.345 8.345 8.185 0.160 RESID 113 (L): N 117.742 117.742 118.886 -1.144 RESID 113 (L): HA 4.083 4.083 4.093 -0.010 RESID 113 (L): C 177.609 177.609 179.366 -1.757 RESID 113 (L): CA 56.673 56.673 57.776 -1.103 RESID 113 (L): CB 43.640 43.640 40.517 3.123 RESID 113 (L): H 7.964 7.964 8.799 -0.835 RESID 114 (A): N 121.983 121.983 121.749 0.234 RESID 114 (A): HA 4.327 4.327 3.987 0.340 RESID 114 (A): C 179.237 179.237 179.418 -0.181 RESID 114 (A): CA 54.112 54.112 54.949 -0.837 RESID 114 (A): CB 18.907 18.907 18.499 0.408 RESID 114 (A): H 8.072 8.072 7.812 0.260 RESID 115 (N): N 115.929 115.929 115.769 0.160 RESID 115 (N): HA 4.526 4.526 4.468 0.058 RESID 115 (N): C 175.964 175.964 176.647 -0.683 RESID 115 (N): CA 54.774 54.774 55.606 -0.832 RESID 115 (N): CB 38.663 38.663 38.553 0.110 RESID 115 (N): H 8.203 8.203 8.018 0.185 RESID 116 (N): N 117.051 117.051 116.038 1.013 RESID 116 (N): HA 4.482 4.482 4.625 -0.143 RESID 116 (N): C 175.675 175.675 176.186 -0.511 RESID 116 (N): CA 55.278 55.278 54.167 1.111 RESID 116 (N): CB 39.503 39.503 38.732 0.771 RESID 116 (N): H 7.977 7.977 7.451 0.526 RESID 117 (G): N 105.952 105.952 107.362 -1.410 RESID 117 (G): C 174.365 174.365 175.213 -0.848 RESID 117 (G): CA 46.066 46.066 46.574 -0.507 RESID 117 (G): H 8.180 8.180 7.801 0.379 RESID 118 (K): N 118.473 118.473 119.066 -0.593 RESID 118 (K): HA 4.036 4.036 4.102 -0.066 RESID 118 (K): C 175.620 175.620 177.017 -1.397 RESID 118 (K): CA 58.039 58.039 57.925 0.114 RESID 118 (K): CB 32.592 32.592 32.480 0.112 RESID 118 (K): H 7.721 7.721 7.333 0.388 RESID 119 (F): N 114.490 114.490 117.420 -2.930 RESID 119 (F): HA 5.016 5.016 5.187 -0.171 RESID 119 (F): C 176.477 176.477 176.633 -0.156 RESID 119 (F): CA 56.762 56.762 57.505 -0.743 RESID 119 (F): CB 42.443 42.443 40.547 1.896 RESID 119 (F): H 8.252 8.252 7.739 0.513 RESID 120 (T): N 118.873 118.873 118.664 0.209 RESID 120 (T): HA 4.425 4.425 4.697 -0.272 RESID 120 (T): C 173.337 173.337 173.102 0.235 RESID 120 (T): CA 62.038 62.038 61.465 0.573 RESID 120 (T): CB 70.090 70.090 69.900 0.190 RESID 120 (T): H 8.539 8.539 9.016 -0.477 RESID 121 (L): N 126.426 126.426 128.431 -2.005 RESID 121 (L): HA 5.092 5.092 4.658 0.434 RESID 121 (L): C 178.286 178.286 176.645 1.641 RESID 121 (L): CA 54.089 54.089 53.622 0.467 RESID 121 (L): CB 41.860 41.860 42.809 -0.949 RESID 121 (L): H 8.956 8.956 8.633 0.323 RESID 122 (V): N 123.765 123.765 121.655 2.110 RESID 122 (V): HA 3.947 3.947 4.369 -0.422 RESID 122 (V): C 176.891 176.891 174.501 2.390 RESID 122 (V): CA 63.412 63.412 60.691 2.720 RESID 122 (V): CB 32.472 32.472 33.432 -0.960 RESID 122 (V): H 7.932 7.932 7.820 0.112 RESID 123 (S): N 127.276 127.276 119.652 7.624 RESID 123 (S): HA 4.445 4.445 4.614 -0.169 RESID 123 (S): C 174.560 174.560 175.237 -0.677 RESID 123 (S): CA 57.975 57.975 57.339 0.636 RESID 123 (S): CB 65.428 65.428 64.988 0.440 RESID 123 (S): H 9.131 9.131 8.061 1.070 RESID 124 (A): N 124.708 124.708 124.704 0.004 RESID 124 (A): HA 4.058 4.058 4.036 0.022 RESID 124 (A): C 180.757 180.757 179.286 1.471 RESID 124 (A): CA 55.379 55.379 55.898 -0.519 RESID 124 (A): CB 18.026 18.026 18.125 -0.099 RESID 124 (A): H 9.028 9.028 8.730 0.298 RESID 125 (Q): N 118.359 118.359 117.235 1.124 RESID 125 (Q): HA 4.101 4.101 4.033 0.068 RESID 125 (Q): C 178.419 178.419 177.190 1.229 RESID 125 (Q): CA 59.253 59.253 58.576 0.677 RESID 125 (Q): CB 28.174 28.174 27.928 0.246 RESID 125 (Q): H 8.594 8.594 8.845 -0.251 RESID 126 (Q): N 120.054 120.054 117.180 2.874 RESID 126 (Q): HA 3.983 3.983 4.245 -0.262 RESID 126 (Q): C 179.090 179.090 177.846 1.244 RESID 126 (Q): CA 58.929 58.929 57.801 1.128 RESID 126 (Q): CB 29.084 29.084 30.152 -1.068 RESID 126 (Q): H 7.907 7.907 7.683 0.224 RESID 127 (L): N 119.998 119.998 122.328 -2.330 RESID 127 (L): HA 3.937 3.937 4.039 -0.102 RESID 127 (L): C 177.893 177.893 177.848 0.045 RESID 127 (L): CA 58.050 58.050 58.454 -0.404 RESID 127 (L): CB 41.704 41.704 41.788 -0.084 RESID 127 (L): H 8.100 8.100 8.735 -0.635 RESID 128 (S): N 114.373 114.373 114.944 -0.571 RESID 128 (S): C 177.333 177.333 176.832 0.501 RESID 128 (S): CA 62.123 62.123 61.437 0.686 RESID 128 (S): CB 62.821 62.821 63.188 -0.367 RESID 128 (S): H 8.258 8.258 8.049 0.209 RESID 129 (M): N 120.405 120.405 120.732 -0.327 RESID 129 (M): HA 4.246 4.246 4.144 0.102 RESID 129 (M): C 178.083 178.083 178.281 -0.198 RESID 129 (M): CA 58.410 58.410 58.192 0.218 RESID 129 (M): CB 32.333 32.333 31.963 0.370 RESID 129 (M): H 7.918 7.918 7.857 0.061 RESID 130 (A): N 122.811 122.811 122.519 0.292 RESID 130 (A): HA 4.113 4.113 3.826 0.287 RESID 130 (A): C 180.056 180.056 179.599 0.457 RESID 130 (A): CA 55.068 55.068 55.544 -0.476 RESID 130 (A): CB 19.307 19.307 17.979 1.328 RESID 130 (A): H 8.023 8.023 8.769 -0.746 RESID 131 (K): N 115.973 115.973 117.289 -1.316 RESID 131 (K): HA 3.710 3.710 3.819 -0.109 RESID 131 (K): C 178.321 178.321 179.278 -0.957 RESID 131 (K): CA 60.930 60.930 59.766 1.164 RESID 131 (K): CB 32.371 32.371 31.864 0.506 RESID 131 (K): H 8.216 8.216 8.496 -0.280 RESID 132 (Q): N 118.311 118.311 118.146 0.165 RESID 132 (Q): HA 4.209 4.209 4.347 -0.138 RESID 132 (Q): C 180.031 180.031 178.766 1.265 RESID 132 (Q): CA 59.139 59.139 58.390 0.749 RESID 132 (Q): CB 28.753 28.753 28.537 0.216 RESID 132 (Q): H 7.814 7.814 7.695 0.119 RESID 133 (Q): N 119.817 119.817 117.939 1.878 RESID 133 (Q): HA 4.061 4.061 4.032 0.029 RESID 133 (Q): C 177.492 177.492 178.105 -0.613 RESID 133 (Q): CA 58.553 58.553 58.509 0.044 RESID 133 (Q): CB 28.441 28.441 28.856 -0.415 RESID 133 (Q): H 8.184 8.184 8.347 -0.163 RESID 134 (L): N 118.048 118.048 116.985 1.063 RESID 134 (L): HA 4.387 4.387 4.331 0.056 RESID 134 (L): C 177.011 177.011 178.159 -1.148 RESID 134 (L): CA 54.643 54.643 55.949 -1.306 RESID 134 (L): CB 42.590 42.590 42.847 -0.257 RESID 134 (L): H 7.537 7.537 7.843 -0.306 RESID 135 (G): N 107.930 107.930 105.657 2.273 RESID 135 (G): C 174.507 174.507 174.879 -0.372 RESID 135 (G): CA 46.108 46.108 45.214 0.895 RESID 135 (G): H 7.808 7.808 7.973 -0.165 RESID 136 (L): N 120.357 120.357 122.255 -1.898 RESID 136 (L): HA 4.541 4.541 4.269 0.272 RESID 136 (L): C 176.560 176.560 175.888 0.672 RESID 136 (L): CA 53.594 53.594 55.038 -1.444 RESID 136 (L): CB 42.991 42.991 42.760 0.231 RESID 136 (L): H 8.074 8.074 8.011 0.063 RESID 137 (S): N 118.417 118.417 112.849 5.568 RESID 137 (S): HA 4.730 4.730 4.873 -0.143 RESID 137 (S): C 174.656 174.656 173.675 0.981 RESID 137 (S): CA 56.467 56.467 56.180 0.287 RESID 137 (S): CB 63.455 63.455 64.729 -1.274 RESID 137 (S): H 8.852 8.852 8.566 0.286 RESID 138 (P): HA 4.225 4.225 4.317 -0.092 RESID 138 (P): C 177.560 177.560 176.285 1.275 RESID 138 (P): CA 65.266 65.266 64.338 0.928 RESID 138 (P): CB 32.096 32.096 32.198 -0.102 RESID 139 (Q): N 113.852 113.852 113.992 -0.140 RESID 139 (Q): HA 4.273 4.273 4.302 -0.029 RESID 139 (Q): C 176.293 176.293 176.304 -0.011 RESID 139 (Q): CA 56.073 56.073 57.217 -1.144 RESID 139 (Q): CB 28.734 28.734 29.810 -1.076 RESID 139 (Q): H 8.024 8.024 7.878 0.146 RESID 140 (D): N 121.584 121.584 119.293 2.291 RESID 140 (D): HA 4.590 4.590 4.496 0.094 RESID 140 (D): C 176.407 176.407 176.376 0.031 RESID 140 (D): CA 55.012 55.012 55.438 -0.425 RESID 140 (D): CB 41.841 41.841 42.254 -0.413 RESID 140 (D): H 7.657 7.657 7.980 -0.323 RESID 141 (S): N 117.327 117.327 111.470 5.857 RESID 141 (S): HA 4.581 4.581 4.318 0.263 RESID 141 (S): C 174.638 174.638 176.158 -1.520 RESID 141 (S): CA 57.729 57.729 59.720 -1.991 RESID 141 (S): CB 64.396 64.396 62.788 1.608 RESID 141 (S): H 8.479 8.479 7.566 0.913 RESID 142 (L): N 121.973 121.973 122.578 -0.605 RESID 142 (L): HA 4.100 4.100 4.184 -0.084 RESID 142 (L): C 177.284 177.284 178.321 -1.037 RESID 142 (L): CA 55.774 55.774 56.938 -1.164 RESID 142 (L): CB 41.260 41.260 42.113 -0.853 RESID 142 (L): H 9.184 9.184 9.162 0.022 RESID 143 (G): N 105.047 105.047 105.151 -0.104 RESID 143 (G): C 174.932 174.932 174.268 0.664 RESID 143 (G): CA 46.219 46.219 46.327 -0.108 RESID 143 (G): H 8.279 8.279 8.951 -0.672 RESID 144 (T): N 113.208 113.208 114.550 -1.342 RESID 144 (T): HA 4.406 4.406 4.563 -0.157 RESID 144 (T): C 174.957 174.957 174.555 0.402 RESID 144 (T): CA 61.005 61.005 60.105 0.900 RESID 144 (T): CB 70.202 70.202 71.320 -1.118 RESID 144 (T): H 7.650 7.650 7.473 0.177 RESID 145 (R): N 125.189 125.189 126.662 -1.473 RESID 145 (R): HA 4.021 4.021 4.136 -0.115 RESID 145 (R): C 177.630 177.630 178.623 -0.993 RESID 145 (R): CA 59.676 59.676 59.250 0.426 RESID 145 (R): CB 29.891 29.891 29.585 0.306 RESID 145 (R): H 8.758 8.758 8.906 -0.148 RESID 146 (S): N 112.109 112.109 113.235 -1.126 RESID 146 (S): HA 4.097 4.097 4.251 -0.154 RESID 146 (S): C 177.531 177.531 176.323 1.208 RESID 146 (S): CA 61.516 61.516 61.676 -0.160 RESID 146 (S): CB 62.210 62.210 62.447 -0.237 RESID 146 (S): H 8.443 8.443 8.723 -0.280 RESID 147 (K): N 122.809 122.809 122.089 0.720 RESID 147 (K): HA 4.170 4.170 4.123 0.047 RESID 147 (K): C 177.856 177.856 178.716 -0.860 RESID 147 (K): CA 58.686 58.686 59.009 -0.323 RESID 147 (K): CB 32.413 32.413 32.511 -0.098 RESID 147 (K): H 7.444 7.444 7.960 -0.516 RESID 148 (A): N 121.555 121.555 123.106 -1.551 RESID 148 (A): HA 3.890 3.890 4.062 -0.172 RESID 148 (A): C 179.284 179.284 179.172 0.112 RESID 148 (A): CA 55.571 55.571 55.041 0.529 RESID 148 (A): CB 19.343 19.343 18.528 0.815 RESID 148 (A): H 8.013 8.013 8.292 -0.279 RESID 149 (I): N 116.550 116.550 119.222 -2.672 RESID 149 (I): HA 3.530 3.530 3.612 -0.082 RESID 149 (I): C 177.584 177.584 178.147 -0.563 RESID 149 (I): CA 65.002 65.002 65.547 -0.545 RESID 149 (I): CB 37.656 37.656 37.867 -0.211 RESID 149 (I): H 8.293 8.293 8.735 -0.442 RESID 150 (G): N 106.997 106.997 108.234 -1.237 RESID 150 (G): C 176.883 176.883 175.970 0.913 RESID 150 (G): CA 47.324 47.324 47.340 -0.016 RESID 150 (G): H 7.680 7.680 8.518 -0.838 RESID 151 (I): N 122.296 122.296 122.615 -0.319 RESID 151 (I): HA 3.540 3.540 3.562 -0.022 RESID 151 (I): C 177.367 177.367 177.797 -0.430 RESID 151 (I): CA 64.875 64.875 64.581 0.294 RESID 151 (I): CB 37.416 37.416 38.025 -0.609 RESID 151 (I): H 8.077 8.077 7.459 0.618 RESID 152 (A): N 120.866 120.866 121.964 -1.098 RESID 152 (A): HA 3.806 3.806 3.888 -0.082 RESID 152 (A): C 179.805 179.805 179.596 0.209 RESID 152 (A): CA 55.189 55.189 55.492 -0.303 RESID 152 (A): CB 19.407 19.407 18.377 1.030 RESID 152 (A): H 8.530 8.530 8.657 -0.127 RESID 153 (R): N 116.459 116.459 115.290 1.169 RESID 153 (R): HA 4.072 4.072 4.157 -0.085 RESID 153 (R): C 179.432 179.432 178.300 1.132 RESID 153 (R): CA 59.251 59.251 58.241 1.010 RESID 153 (R): CB 29.964 29.964 30.457 -0.493 RESID 153 (R): H 8.564 8.564 8.216 0.348 RESID 154 (N): N 119.152 119.152 116.576 2.576 RESID 154 (N): HA 4.440 4.440 4.568 -0.128 RESID 154 (N): C 177.180 177.180 176.279 0.901 RESID 154 (N): CA 56.527 56.527 54.682 1.845 RESID 154 (N): CB 39.322 39.322 38.484 0.838 RESID 154 (N): H 7.674 7.674 7.974 -0.300 RESID 155 (V): N 109.163 109.163 116.349 -7.186 RESID 155 (V): HA 4.450 4.450 4.090 0.360 RESID 155 (V): C 175.169 175.169 175.661 -0.492 RESID 155 (V): CA 60.901 60.901 61.924 -1.023 RESID 155 (V): CB 31.930 31.930 32.986 -1.056 RESID 155 (V): H 7.754 7.754 7.582 0.172 RESID 156 (G): N 109.022 109.022 107.222 1.800 RESID 156 (G): C 174.628 174.628 173.501 1.127 RESID 156 (G): CA 45.937 45.937 45.096 0.841 RESID 156 (G): H 7.590 7.590 7.799 -0.209 RESID 157 (A): N 120.391 120.391 121.387 -0.996 RESID 157 (A): HA 4.118 4.118 4.660 -0.542 RESID 157 (A): C 176.377 176.377 175.640 0.737 RESID 157 (A): CA 51.492 51.492 50.378 1.114 RESID 157 (A): CB 19.781 19.781 21.368 -1.587 RESID 157 (A): H 8.266 8.266 8.079 0.187 RESID 158 (H): N 119.967 119.967 117.664 2.303 RESID 158 (H): HA 4.493 4.493 4.884 -0.391 RESID 158 (H): C 175.363 175.363 175.343 0.020 RESID 158 (H): CA 56.433 56.433 58.459 -2.026 RESID 158 (H): CB 31.757 31.757 32.184 -0.427 RESID 158 (H): H 8.808 8.808 9.220 -0.412 RESID 159 (Y): N 115.212 115.212 114.486 0.726 RESID 159 (Y): HA 5.720 5.720 4.740 0.980 RESID 159 (Y): C 174.383 174.383 174.364 0.019 RESID 159 (Y): CA 55.652 55.652 57.437 -1.785 RESID 159 (Y): CB 44.483 44.483 42.467 2.016 RESID 159 (Y): H 7.873 7.873 8.094 -0.221 RESID 160 (V): N 120.870 120.870 119.163 1.707 RESID 160 (V): HA 4.793 4.793 4.788 0.005 RESID 160 (V): C 173.032 173.032 173.950 -0.918 RESID 160 (V): CA 60.534 60.534 60.414 0.120 RESID 160 (V): CB 35.619 35.619 36.503 -0.884 RESID 160 (V): H 8.907 8.907 9.066 -0.159 RESID 161 (L): N 127.713 127.713 128.937 -1.224 RESID 161 (L): HA 5.227 5.227 5.002 0.225 RESID 161 (L): C 175.029 175.029 174.845 0.184 RESID 161 (L): CA 53.214 53.214 53.324 -0.110 RESID 161 (L): CB 45.443 45.443 43.058 2.385 RESID 161 (L): H 8.679 8.679 8.980 -0.301 RESID 162 (Y): N 129.946 129.946 129.120 0.826 RESID 162 (Y): HA 4.859 4.859 4.599 0.260 RESID 162 (Y): C 174.999 174.999 174.659 0.340 RESID 162 (Y): CA 57.483 57.483 59.624 -2.141 RESID 162 (Y): CB 40.900 40.900 38.635 2.265 RESID 162 (Y): H 9.401 9.401 9.648 -0.247 RESID 163 (S): N 116.344 116.344 118.384 -2.040 RESID 163 (S): HA 5.549 5.549 5.509 0.040 RESID 163 (S): C 173.621 173.621 173.575 0.046 RESID 163 (S): CA 58.315 58.315 56.400 1.915 RESID 163 (S): CB 66.774 66.774 64.665 2.109 RESID 163 (S): H 8.765 8.765 8.141 0.624 RESID 164 (S): N 114.581 114.581 115.898 -1.317 RESID 164 (S): HA 5.174 5.174 5.000 0.174 RESID 164 (S): C 172.210 172.210 172.501 -0.291 RESID 164 (S): CA 56.728 56.728 57.684 -0.956 RESID 164 (S): CB 66.224 66.224 65.911 0.313 RESID 164 (S): H 8.942 8.942 8.506 0.436 RESID 165 (A): N 126.629 126.629 121.071 5.558 RESID 165 (A): HA 5.470 5.470 5.609 -0.139 RESID 165 (A): C 174.550 174.550 175.780 -1.230 RESID 165 (A): CA 49.481 49.481 51.073 -1.592 RESID 165 (A): CB 20.010 20.010 22.817 -2.808 RESID 165 (A): H 8.780 8.780 7.768 1.012 RESID 166 (S): N 117.524 117.524 117.200 0.324 RESID 166 (S): HA 4.440 4.440 4.812 -0.372 RESID 166 (S): C 172.972 172.972 174.412 -1.440 RESID 166 (S): CA 56.699 56.699 56.026 0.673 RESID 166 (S): CB 66.218 66.218 64.434 1.784 RESID 166 (S): H 9.376 9.376 8.908 0.468 RESID 167 (G): N 108.113 108.113 109.605 -1.492 RESID 167 (G): C 173.509 173.509 173.418 0.091 RESID 167 (G): CA 45.163 45.163 46.144 -0.981 RESID 167 (G): H 8.279 8.279 8.625 -0.346 RESID 168 (N): N 123.082 123.082 117.444 5.638 RESID 168 (N): HA 4.488 4.488 4.970 -0.482 RESID 168 (N): C 177.496 177.496 174.710 2.786 RESID 168 (N): CA 52.716 52.716 51.817 0.899 RESID 168 (N): CB 39.785 39.785 41.328 -1.543 RESID 168 (N): H 8.530 8.530 7.702 0.828 RESID 169 (V): N 125.917 125.917 125.812 0.105 RESID 169 (V): HA 3.681 3.681 3.895 -0.214 RESID 169 (V): C 175.643 175.643 176.638 -0.995 RESID 169 (V): CA 64.759 64.759 65.342 -0.583 RESID 169 (V): CB 31.835 31.835 32.375 -0.540 RESID 169 (V): H 8.959 8.959 8.573 0.386 RESID 170 (N): N 118.750 118.750 116.671 2.079 RESID 170 (N): HA 4.521 4.521 4.284 0.237 RESID 170 (N): C 175.588 175.588 173.731 1.857 RESID 170 (N): CA 54.993 54.993 55.361 -0.368 RESID 170 (N): CB 38.803 38.803 38.812 -0.009 RESID 170 (N): H 8.553 8.553 8.121 0.432 RESID 171 (A): N 120.265 120.265 119.372 0.893 RESID 171 (A): HA 4.722 4.722 4.495 0.228 RESID 171 (A): C 172.344 172.344 174.373 -2.029 RESID 171 (A): CA 51.087 51.087 49.492 1.595 RESID 171 (A): CB 18.119 18.119 19.900 -1.781 RESID 171 (A): H 7.726 7.726 7.132 0.594 RESID 172 (P): HA 4.671 4.671 5.174 -0.503 RESID 172 (P): C 175.260 175.260 176.175 -0.915 RESID 172 (P): CA 63.708 63.708 61.567 2.141 RESID 172 (P): CB 32.842 32.842 33.357 -0.515 RESID 173 (T): N 115.724 115.724 117.111 -1.387 RESID 173 (T): HA 4.610 4.610 4.503 0.107 RESID 173 (T): C 173.912 173.912 174.051 -0.139 RESID 173 (T): CA 61.959 61.959 62.856 -0.897 RESID 173 (T): CB 70.177 70.177 68.601 1.576 RESID 173 (T): H 8.795 8.795 8.976 -0.181 RESID 174 (L): N 129.818 129.818 131.269 -1.451 RESID 174 (L): HA 5.173 5.173 5.158 0.015 RESID 174 (L): C 174.373 174.373 175.590 -1.217 RESID 174 (L): CA 53.342 53.342 53.866 -0.524 RESID 174 (L): CB 44.696 44.696 42.513 2.183 RESID 174 (L): H 9.348 9.348 9.316 0.032 RESID 175 (Q): N 124.824 124.824 128.094 -3.270 RESID 175 (Q): HA 5.249 5.249 4.683 0.566 RESID 175 (Q): C 175.058 175.058 175.231 -0.173 RESID 175 (Q): CA 54.216 54.216 55.637 -1.421 RESID 175 (Q): CB 32.040 32.040 29.159 2.881 RESID 175 (Q): H 9.125 9.125 8.780 0.345 RESID 176 (M): N 121.856 121.856 123.869 -2.013 RESID 176 (M): HA 5.566 5.566 5.449 0.117 RESID 176 (M): C 175.098 175.098 175.387 -0.289 RESID 176 (M): CA 54.701 54.701 54.800 -0.099 RESID 176 (M): CB 38.939 38.939 37.493 1.446 RESID 176 (M): H 8.568 8.568 8.957 -0.389 RESID 177 (Q): N 118.183 118.183 120.655 -2.472 RESID 177 (Q): HA 5.036 5.036 4.688 0.348 RESID 177 (Q): C 173.115 173.115 173.202 -0.087 RESID 177 (Q): CA 55.541 55.541 56.061 -0.520 RESID 177 (Q): CB 33.539 33.539 32.998 0.541 RESID 177 (Q): H 9.143 9.143 9.175 -0.032 RESID 178 (L): N 125.893 125.893 129.884 -3.991 RESID 178 (L): HA 5.226 5.226 5.408 -0.182 RESID 178 (L): C 173.835 173.835 174.857 -1.022 RESID 178 (L): CA 53.629 53.629 53.754 -0.125 RESID 178 (L): CB 45.966 45.966 44.332 1.634 RESID 178 (L): H 9.370 9.370 9.552 -0.182 RESID 179 (M): N 128.662 128.662 126.727 1.935 RESID 179 (M): HA 5.302 5.302 5.308 -0.006 RESID 179 (M): C 175.640 175.640 174.738 0.902 RESID 179 (M): CA 54.025 54.025 54.375 -0.350 RESID 179 (M): CB 37.724 37.724 34.781 2.943 RESID 179 (M): H 9.795 9.795 8.492 1.303 RESID 180 (L): N 129.401 129.401 127.502 1.899 RESID 180 (L): HA 4.597 4.597 4.085 0.512 RESID 180 (L): C 176.629 176.629 176.141 0.488 RESID 180 (L): CA 54.600 54.600 55.379 -0.779 RESID 180 (L): CB 43.561 43.561 41.777 1.784 RESID 180 (L): H 9.019 9.019 9.045 -0.026 RESID 181 (V): N 130.670 130.670 125.870 4.800 RESID 181 (V): HA 3.304 3.304 3.925 -0.621 RESID 181 (V): C 176.273 176.273 176.670 -0.397 RESID 181 (V): CA 66.944 66.944 64.025 2.919 RESID 181 (V): CB 31.684 31.684 32.575 -0.891 RESID 181 (V): H 7.959 7.959 8.123 -0.164 RESID 182 (Q): N 115.912 115.912 118.491 -2.579 RESID 182 (Q): HA 3.982 3.982 3.995 -0.013 RESID 182 (Q): C 176.209 176.209 176.781 -0.572 RESID 182 (Q): CA 58.952 58.952 58.234 0.718 RESID 182 (Q): CB 29.156 29.156 28.589 0.567 RESID 182 (Q): H 8.373 8.373 8.154 0.219 RESID 183 (T): N 100.063 100.063 104.950 -4.887 RESID 183 (T): HA 4.585 4.585 4.424 0.161 RESID 183 (T): C 176.095 176.095 175.130 0.965 RESID 183 (T): CA 60.321 60.321 61.690 -1.369 RESID 183 (T): CB 71.074 71.074 70.156 0.917 RESID 183 (T): H 6.533 6.533 7.347 -0.814 RESID 184 (G): N 111.971 111.971 112.075 -0.104 RESID 184 (G): C 173.110 173.110 173.102 0.008 RESID 184 (G): CA 45.914 45.914 45.151 0.763 RESID 184 (G): H 8.490 8.490 8.163 0.327 RESID 185 (E): N 118.233 118.233 118.000 0.233 RESID 185 (E): HA 4.320 4.320 4.694 -0.374 RESID 185 (E): C 175.662 175.662 175.421 0.241 RESID 185 (E): CA 55.482 55.482 53.834 1.647 RESID 185 (E): CB 31.430 31.430 31.969 -0.539 RESID 185 (E): H 7.600 7.600 7.630 -0.030 RESID 186 (I): N 123.086 123.086 122.417 0.669 RESID 186 (I): HA 4.561 4.561 4.452 0.109 RESID 186 (I): C 177.050 177.050 176.733 0.317 RESID 186 (I): CA 59.694 59.694 60.197 -0.503 RESID 186 (I): CB 35.584 35.584 36.829 -1.245 RESID 186 (I): H 8.821 8.821 8.680 0.141 RESID 187 (I): N 123.581 123.581 123.791 -0.210 RESID 187 (I): HA 4.559 4.559 4.529 0.030 RESID 187 (I): C 175.495 175.495 174.516 0.979 RESID 187 (I): CA 60.955 60.955 61.913 -0.958 RESID 187 (I): CB 39.334 39.334 40.037 -0.703 RESID 187 (I): H 8.785 8.785 8.992 -0.207 RESID 188 (W): N 121.352 121.352 121.426 -0.074 RESID 188 (W): HA 4.532 4.532 5.025 -0.493 RESID 188 (W): C 173.125 173.125 174.105 -0.980 RESID 188 (W): CA 59.075 59.075 56.782 2.293 RESID 188 (W): CB 31.348 31.348 33.099 -1.751 RESID 188 (W): H 7.691 7.691 7.823 -0.132 RESID 189 (S): N 121.263 121.263 117.475 3.788 RESID 189 (S): HA 4.536 4.536 3.860 0.676 RESID 189 (S): C 171.152 171.152 171.658 -0.506 RESID 189 (S): CA 56.768 56.768 56.130 0.638 RESID 189 (S): CB 65.792 65.792 66.181 -0.389 RESID 189 (S): H 6.981 6.981 7.560 -0.579 RESID 190 (G): N 107.507 107.507 105.236 2.271 RESID 190 (G): C 171.156 171.156 171.845 -0.689 RESID 190 (G): CA 45.040 45.040 45.043 -0.003 RESID 190 (G): H 7.815 7.815 8.215 -0.400 RESID 191 (K): N 119.422 119.422 117.980 1.442 RESID 191 (K): HA 5.649 5.649 5.511 0.138 RESID 191 (K): C 175.758 175.758 174.873 0.885 RESID 191 (K): CA 54.875 54.875 55.156 -0.281 RESID 191 (K): CB 36.761 36.761 36.393 0.368 RESID 191 (K): H 8.293 8.293 8.310 -0.017 RESID 192 (G): N 110.603 110.603 107.139 3.464 RESID 192 (G): C 171.192 171.192 172.772 -1.580 RESID 192 (G): CA 45.379 45.379 45.583 -0.204 RESID 192 (G): H 8.914 8.914 8.279 0.635 RESID 193 (A): N 125.444 125.444 129.022 -3.578 RESID 193 (A): HA 4.685 4.685 5.010 -0.325 RESID 193 (A): C 176.861 176.861 177.478 -0.617 RESID 193 (A): CA 52.205 52.205 52.134 0.071 RESID 193 (A): CB 20.243 20.243 19.179 1.064 RESID 193 (A): H 8.360 8.360 8.439 -0.079 RESID 194 (V): N 122.659 122.659 122.369 0.290 RESID 194 (V): HA 4.220 4.220 4.208 0.012 RESID 194 (V): C 175.385 175.385 174.556 0.829 RESID 194 (V): CA 61.252 61.252 60.648 0.604 RESID 194 (V): CB 32.846 32.846 33.975 -1.129 RESID 194 (V): H 8.279 8.279 8.696 -0.417 RESID 195 (S): N 122.496 122.496 117.389 5.107 RESID 195 (S): HA 4.769 4.769 4.501 0.268 RESID 195 (S): C 174.298 174.298 173.049 1.249 RESID 195 (S): CA 57.364 57.364 56.987 0.377 RESID 195 (S): CB 64.988 64.988 64.374 0.614 RESID 195 (S): H 9.140 9.140 7.827 1.313 RESID 196 (Q): N 122.315 122.315 120.989 1.326 RESID 196 (Q): HA 4.530 4.530 4.218 0.312 RESID 196 (Q): C 175.370 175.370 174.959 0.411 RESID 196 (Q): CA 56.084 56.084 55.035 1.049 RESID 196 (Q): CB 30.901 30.901 30.032 0.869 RESID 196 (Q): H 8.700 8.700 8.461 0.239 N HA C CA CB H RESID 4 (M): 1.305 -0.147 0.172 -0.164 -0.599 0.388 RESID 5 (V): 3.366 -0.233 0.914 0.133 0.251 0.335 RESID 6 (G): 5.065 ----- -1.099 0.533 ----- 0.432 RESID 7 (Q): 0.461 ----- -0.343 -1.311 1.183 0.175 RESID 8 (R): 3.098 0.179 1.109 -0.520 2.160 0.125 RESID 9 (E): 4.787 ----- -0.703 -2.131 -0.274 -0.027 RESID 12 (P): ----- -0.161 0.687 0.069 -0.107 ----- RESID 13 (V): -0.518 -0.479 0.000 2.106 -1.856 -0.288 RESID 14 (E): -1.646 -0.091 0.131 0.372 1.272 -0.473 RESID 15 (E): ----- -0.086 0.258 0.709 0.709 ----- RESID 16 (V): -3.372 -0.008 -0.169 -0.732 0.258 0.233 RESID 17 (K): -1.480 -0.009 -0.454 0.064 0.423 0.050 RESID 23 (P): ----- 0.046 0.243 -0.009 -0.461 ----- RESID 24 (A): -2.629 -0.353 0.940 0.582 0.280 0.011 RESID 25 (E): -1.157 0.086 0.084 0.614 -1.090 0.108 RESID 29 (P): ----- -0.181 ----- 0.256 -0.641 ----- RESID 30 (V): -2.417 ----- ----- -0.060 -0.011 -0.057 RESID 31 (P): ----- ----- 1.034 ----- ----- ----- RESID 32 (T): 3.955 -0.276 0.202 0.404 -0.167 0.016 RESID 33 (V): -1.072 ----- -0.354 -0.787 0.649 -0.308 RESID 34 (P): ----- -0.205 1.262 -0.019 -0.158 ----- RESID 35 (S): 0.132 -0.189 1.608 -0.166 -0.860 -0.262 RESID 36 (V): -3.059 ----- 0.163 0.567 -0.498 -0.076 RESID 37 (P): ----- -0.043 1.229 -0.070 0.173 ----- RESID 38 (T): -2.683 -0.274 0.574 -0.122 0.298 -0.136 RESID 39 (I): -3.134 0.056 -0.061 0.487 0.390 -0.248 RESID 43 (P): ----- 0.079 -0.028 0.210 0.078 ----- RESID 44 (G): -2.201 ----- -0.160 0.094 ----- 0.088 RESID 45 (P): ----- -0.279 0.205 0.323 -0.326 ----- RESID 46 (I): -3.093 0.135 -0.063 -0.760 0.435 -0.079 RESID 47 (E): 4.703 0.291 0.481 -0.312 0.628 -0.004 RESID 48 (H): 0.058 -0.147 -0.837 -0.468 -1.981 0.629 RESID 49 (E): 1.358 -0.069 0.689 0.642 -1.510 -0.166 RESID 50 (D): -2.986 -0.122 0.382 0.998 0.835 -0.094 RESID 51 (Q): -0.611 ----- -0.170 -0.263 0.323 0.229 RESID 52 (T): 0.551 0.031 0.064 0.139 0.160 -0.012 RESID 53 (A): 3.126 -0.151 -0.367 -0.350 -0.757 -0.511 RESID 57 (P): ----- -0.092 0.689 0.462 -0.343 ----- RESID 58 (H): 1.617 -0.130 -1.407 -0.509 -1.916 0.123 RESID 59 (I): 2.531 -0.119 -0.706 -0.481 0.248 -0.280 RESID 60 (R): 1.216 -0.014 -0.051 -0.460 0.358 -0.130 RESID 61 (H): 3.583 -0.069 -0.488 -1.279 -2.894 0.074 RESID 62 (Y): -0.529 -0.164 0.408 2.310 -1.922 -0.255 RESID 63 (D): -1.528 0.255 1.015 -1.343 -0.804 0.291 RESID 64 (W): -0.217 0.106 1.092 -0.955 0.613 -0.641 RESID 65 (N): 0.646 -0.228 -0.510 2.105 1.513 0.545 RESID 66 (G): 0.598 ----- 1.088 1.264 ----- 0.285 RESID 67 (A): -4.022 0.188 0.602 -0.342 1.057 -0.767 RESID 68 (M): -4.004 -0.295 -1.160 0.620 0.301 0.010 RESID 69 (Q): 0.029 -0.054 -0.881 0.828 -1.086 0.706 RESID 70 (P): ----- 0.056 1.119 -0.049 -0.157 ----- RESID 71 (M): -0.865 -0.264 -1.121 0.990 1.255 -1.177 RESID 72 (V): -3.153 -0.176 -1.218 0.335 0.430 -0.571 RESID 73 (S): -1.583 -0.103 1.396 0.794 -0.241 -0.621 RESID 74 (K): 2.030 -0.232 -0.557 0.694 -0.278 0.106 RESID 75 (M): 2.534 -0.674 -0.129 0.869 0.685 -0.195 RESID 76 (L): -2.843 -0.474 0.834 1.901 -0.232 0.064 RESID 77 (G): -1.562 ----- 0.198 0.148 ----- 0.003 RESID 78 (A): 0.940 -0.266 1.189 0.933 -1.810 0.143 RESID 79 (D): 1.552 -0.192 1.004 0.926 -0.700 -0.235 RESID 80 (G): -2.080 ----- 1.139 0.542 ----- 0.436 RESID 81 (V): 0.709 -0.833 0.741 2.202 -1.625 0.031 RESID 82 (T): 2.217 -0.126 1.121 -0.260 -1.519 -0.115 RESID 83 (A): 3.659 0.333 0.179 -0.381 0.053 0.168 RESID 84 (G): -0.811 ----- 0.867 0.612 ----- -0.259 RESID 85 (S): -0.491 0.318 -1.454 1.698 0.259 0.085 RESID 86 (V): -0.520 0.436 1.713 1.420 0.152 1.136 RESID 87 (L): -0.482 0.235 -0.356 0.832 4.217 0.174 RESID 88 (L): -1.090 0.028 -1.191 0.089 2.855 -0.252 RESID 89 (V): 4.243 0.087 -0.438 0.234 -0.332 0.902 RESID 90 (D): -0.774 0.033 -0.172 -0.119 -0.652 -0.737 RESID 91 (S): 1.754 -0.154 -0.881 -0.759 0.027 -0.615 RESID 92 (V): 0.843 -0.216 0.391 1.031 -0.200 -1.062 RESID 93 (N): 4.560 -0.025 0.561 0.246 -0.207 -0.169 RESID 94 (N): 3.304 -0.060 -0.864 0.786 -0.743 0.320 RESID 95 (R): 4.494 0.063 0.408 -0.691 -1.487 0.437 RESID 96 (T): -3.789 0.772 -1.217 -0.142 1.899 0.397 RESID 97 (N): -3.253 0.121 0.462 -0.565 -1.454 -0.429 RESID 98 (G): 2.372 ----- -0.675 0.462 ----- 0.718 RESID 99 (S): -0.440 -1.010 -0.452 0.940 -1.140 0.245 RESID 100 (L): 2.040 -0.299 -0.925 1.243 0.304 -0.848 RESID 101 (N): 1.466 0.321 0.247 -0.315 -1.178 0.387 RESID 102 (A): 3.338 -0.116 0.838 0.147 -0.367 0.112 RESID 103 (A): 3.170 0.137 1.459 1.089 -0.943 0.271 RESID 104 (E): -0.824 -0.204 1.292 -0.211 0.809 -0.117 RESID 105 (A): 1.234 -0.389 -1.194 0.360 -1.516 -0.518 RESID 106 (T): -0.604 -0.276 -0.674 0.101 0.052 -0.019 RESID 107 (E): 0.741 -0.007 -0.197 -0.039 0.081 -0.050 RESID 108 (T): -0.733 -0.179 -0.434 1.212 -0.180 0.144 RESID 109 (L): 2.864 0.158 -0.882 -0.201 0.028 -0.694 RESID 110 (R): -0.584 -0.139 -0.283 0.998 0.464 0.545 RESID 111 (N): -0.696 -0.094 0.219 -0.161 -0.461 0.224 RESID 112 (A): -0.403 0.040 0.037 -0.295 -1.234 0.160 RESID 113 (L): -1.144 -0.010 -1.757 -1.103 3.123 -0.835 RESID 114 (A): 0.234 0.340 -0.181 -0.837 0.408 0.260 RESID 115 (N): 0.160 0.058 -0.683 -0.832 0.110 0.185 RESID 116 (N): 1.013 -0.143 -0.511 1.111 0.771 0.526 RESID 117 (G): -1.410 ----- -0.848 -0.507 ----- 0.379 RESID 118 (K): -0.593 -0.066 -1.397 0.114 0.112 0.388 RESID 119 (F): -2.930 -0.171 -0.156 -0.743 1.896 0.513 RESID 120 (T): 0.209 -0.272 0.235 0.573 0.190 -0.477 RESID 121 (L): -2.005 0.434 1.641 0.467 -0.949 0.323 RESID 122 (V): 2.110 -0.422 2.390 2.720 -0.960 0.112 RESID 123 (S): 7.624 -0.169 -0.677 0.636 0.440 1.070 RESID 124 (A): 0.004 0.022 1.471 -0.519 -0.099 0.298 RESID 125 (Q): 1.124 0.068 1.229 0.677 0.246 -0.251 RESID 126 (Q): 2.874 -0.262 1.244 1.128 -1.068 0.224 RESID 127 (L): -2.330 -0.102 0.045 -0.404 -0.084 -0.635 RESID 128 (S): -0.571 ----- 0.501 0.686 -0.367 0.209 RESID 129 (M): -0.327 0.102 -0.198 0.218 0.370 0.061 RESID 130 (A): 0.292 0.287 0.457 -0.476 1.328 -0.746 RESID 131 (K): -1.316 -0.109 -0.957 1.164 0.506 -0.280 RESID 132 (Q): 0.165 -0.138 1.265 0.749 0.216 0.119 RESID 133 (Q): 1.878 0.029 -0.613 0.044 -0.415 -0.163 RESID 134 (L): 1.063 0.056 -1.148 -1.306 -0.257 -0.306 RESID 135 (G): 2.273 ----- -0.372 0.895 ----- -0.165 RESID 136 (L): -1.898 0.272 0.672 -1.444 0.231 0.063 RESID 137 (S): 5.568 -0.143 0.981 0.287 -1.274 0.286 RESID 138 (P): ----- -0.092 1.275 0.928 -0.102 ----- RESID 139 (Q): -0.140 -0.029 -0.011 -1.144 -1.076 0.146 RESID 140 (D): 2.291 0.094 0.031 -0.425 -0.413 -0.323 RESID 141 (S): 5.857 0.263 -1.520 -1.991 1.608 0.913 RESID 142 (L): -0.605 -0.084 -1.037 -1.164 -0.853 0.022 RESID 143 (G): -0.104 ----- 0.664 -0.108 ----- -0.672 RESID 144 (T): -1.342 -0.157 0.402 0.900 -1.118 0.177 RESID 145 (R): -1.473 -0.115 -0.993 0.426 0.306 -0.148 RESID 146 (S): -1.126 -0.154 1.208 -0.160 -0.237 -0.280 RESID 147 (K): 0.720 0.047 -0.860 -0.323 -0.098 -0.516 RESID 148 (A): -1.551 -0.172 0.112 0.529 0.815 -0.279 RESID 149 (I): -2.672 -0.082 -0.563 -0.545 -0.211 -0.442 RESID 150 (G): -1.237 ----- 0.913 -0.016 ----- -0.838 RESID 151 (I): -0.319 -0.022 -0.430 0.294 -0.609 0.618 RESID 152 (A): -1.098 -0.082 0.209 -0.303 1.030 -0.127 RESID 153 (R): 1.169 -0.085 1.132 1.010 -0.493 0.348 RESID 154 (N): 2.576 -0.128 0.901 1.845 0.838 -0.300 RESID 155 (V): -7.186 0.360 -0.492 -1.023 -1.056 0.172 RESID 156 (G): 1.800 ----- 1.127 0.841 ----- -0.209 RESID 157 (A): -0.996 -0.542 0.737 1.114 -1.587 0.187 RESID 158 (H): 2.303 -0.391 0.020 -2.026 -0.427 -0.412 RESID 159 (Y): 0.726 0.980 0.019 -1.785 2.016 -0.221 RESID 160 (V): 1.707 0.005 -0.918 0.120 -0.884 -0.159 RESID 161 (L): -1.224 0.225 0.184 -0.110 2.385 -0.301 RESID 162 (Y): 0.826 0.260 0.340 -2.141 2.265 -0.247 RESID 163 (S): -2.040 0.040 0.046 1.915 2.109 0.624 RESID 164 (S): -1.317 0.174 -0.291 -0.956 0.313 0.436 RESID 165 (A): 5.558 -0.139 -1.230 -1.592 -2.808 1.012 RESID 166 (S): 0.324 -0.372 -1.440 0.673 1.784 0.468 RESID 167 (G): -1.492 ----- 0.091 -0.981 ----- -0.346 RESID 168 (N): 5.638 -0.482 2.786 0.899 -1.543 0.828 RESID 169 (V): 0.105 -0.214 -0.995 -0.583 -0.540 0.386 RESID 170 (N): 2.079 0.237 1.857 -0.368 -0.009 0.432 RESID 171 (A): 0.893 0.228 -2.029 1.595 -1.781 0.594 RESID 172 (P): ----- -0.503 -0.915 2.141 -0.515 ----- RESID 173 (T): -1.387 0.107 -0.139 -0.897 1.576 -0.181 RESID 174 (L): -1.451 0.015 -1.217 -0.524 2.183 0.032 RESID 175 (Q): -3.270 0.566 -0.173 -1.421 2.881 0.345 RESID 176 (M): -2.013 0.117 -0.289 -0.099 1.446 -0.389 RESID 177 (Q): -2.472 0.348 -0.087 -0.520 0.541 -0.032 RESID 178 (L): -3.991 -0.182 -1.022 -0.125 1.634 -0.182 RESID 179 (M): 1.935 -0.006 0.902 -0.350 2.943 1.303 RESID 180 (L): 1.899 0.512 0.488 -0.779 1.784 -0.026 RESID 181 (V): 4.800 -0.621 -0.397 2.919 -0.891 -0.164 RESID 182 (Q): -2.579 -0.013 -0.572 0.718 0.567 0.219 RESID 183 (T): -4.887 0.161 0.965 -1.369 0.917 -0.814 RESID 184 (G): -0.104 ----- 0.008 0.763 ----- 0.327 RESID 185 (E): 0.233 -0.374 0.241 1.647 -0.539 -0.030 RESID 186 (I): 0.669 0.109 0.317 -0.503 -1.245 0.141 RESID 187 (I): -0.210 0.030 0.979 -0.958 -0.703 -0.207 RESID 188 (W): -0.074 -0.493 -0.980 2.293 -1.751 -0.132 RESID 189 (S): 3.788 0.676 -0.506 0.638 -0.389 -0.579 RESID 190 (G): 2.271 ----- -0.689 -0.003 ----- -0.400 RESID 191 (K): 1.442 0.138 0.885 -0.281 0.368 -0.017 RESID 192 (G): 3.464 ----- -1.580 -0.204 ----- 0.635 RESID 193 (A): -3.578 -0.325 -0.617 0.071 1.064 -0.079 RESID 194 (V): 0.290 0.012 0.829 0.604 -1.129 -0.417 RESID 195 (S): 5.107 0.268 1.249 0.377 0.614 1.313 RESID 196 (Q): 1.326 0.312 0.411 1.049 0.869 0.239 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 164 Average Difference: -0.270 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 186 Average Difference: 0.020 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 176 Average Difference: -0.065 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 177 Average Difference: -0.152 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 161 Average Difference: -0.041 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 164 Average Difference: -0.013 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.845 -0.171 RESID 3 (H): C 173.984 173.984 174.457 -0.473 RESID 3 (H): CA 55.399 55.399 54.746 0.653 RESID 3 (H): CB 29.078 29.078 32.284 -3.206 RESID 4 (M): N 122.806 122.806 122.433 0.373 RESID 4 (M): HA 4.485 4.485 4.501 -0.016 RESID 4 (M): C 175.849 175.849 176.055 -0.206 RESID 4 (M): CA 55.353 55.353 56.344 -0.991 RESID 4 (M): CB 33.158 33.158 33.255 -0.097 RESID 4 (M): H 8.424 8.424 8.636 -0.212 RESID 5 (V): N 122.038 122.038 121.476 0.562 RESID 5 (V): HA 4.075 4.075 3.794 0.281 RESID 5 (V): C 176.576 176.576 175.294 1.282 RESID 5 (V): CA 62.630 62.630 63.357 -0.727 RESID 5 (V): CB 32.769 32.769 31.732 1.037 RESID 5 (V): H 8.226 8.226 8.712 -0.486 RESID 6 (G): N 112.836 112.836 105.528 7.308 RESID 6 (G): C 173.893 173.893 175.283 -1.390 RESID 6 (G): CA 45.246 45.246 45.954 -0.708 RESID 6 (G): H 8.502 8.502 7.642 0.860 RESID 7 (Q): N 119.793 119.793 119.191 0.602 RESID 7 (Q): C 175.757 175.757 175.847 -0.090 RESID 7 (Q): CA 55.645 55.645 56.646 -1.001 RESID 7 (Q): CB 29.790 29.790 29.407 0.383 RESID 7 (Q): H 8.116 8.116 7.938 0.178 RESID 8 (R): N 122.587 122.587 117.711 4.876 RESID 8 (R): HA 4.313 4.313 3.934 0.379 RESID 8 (R): C 175.932 175.932 175.172 0.760 RESID 8 (R): CA 56.069 56.069 56.286 -0.217 RESID 8 (R): CB 30.942 30.942 28.233 2.709 RESID 8 (R): H 8.398 8.398 8.310 0.088 RESID 9 (E): N 123.302 123.302 121.065 2.237 RESID 9 (E): C 174.195 174.195 176.296 -2.101 RESID 9 (E): CA 54.026 54.026 55.197 -1.171 RESID 9 (E): CB 29.231 29.231 30.057 -0.826 RESID 9 (E): H 8.391 8.391 8.219 0.172 RESID 12 (P): HA 4.419 4.419 4.356 0.063 RESID 12 (P): C 176.901 176.901 177.032 -0.131 RESID 12 (P): CA 63.035 63.035 62.493 0.542 RESID 12 (P): CB 32.013 32.013 32.287 -0.274 RESID 13 (V): N 120.126 120.126 121.333 -1.207 RESID 13 (V): HA 4.045 4.045 4.096 -0.051 RESID 13 (V): C 176.109 176.109 176.110 -0.001 RESID 13 (V): CA 62.376 62.376 62.187 0.189 RESID 13 (V): CB 32.756 32.756 32.220 0.536 RESID 13 (V): H 8.122 8.122 8.331 -0.209 RESID 14 (E): N 124.120 124.120 125.049 -0.929 RESID 14 (E): HA 4.318 4.318 4.492 -0.174 RESID 14 (E): C 175.866 175.866 176.063 -0.197 RESID 14 (E): CA 55.975 55.975 55.748 0.227 RESID 14 (E): CB 29.928 29.928 30.418 -0.490 RESID 14 (E): H 8.363 8.363 8.603 -0.240 RESID 15 (E): HA 4.306 4.306 4.280 0.026 RESID 15 (E): C 175.899 175.899 175.799 0.100 RESID 15 (E): CA 56.101 56.101 56.131 -0.030 RESID 15 (E): CB 29.999 29.999 29.165 0.834 RESID 16 (V): N 122.468 122.468 123.252 -0.784 RESID 16 (V): HA 4.057 4.057 3.987 0.070 RESID 16 (V): C 175.740 175.740 175.830 -0.090 RESID 16 (V): CA 62.320 62.320 62.529 -0.209 RESID 16 (V): CB 32.687 32.687 32.412 0.275 RESID 16 (V): H 8.176 8.176 7.980 0.196 RESID 17 (K): N 126.968 126.968 129.697 -2.729 RESID 17 (K): HA 4.597 4.597 4.428 0.169 RESID 17 (K): C 174.199 174.199 175.174 -0.975 RESID 17 (K): CA 53.895 53.895 54.409 -0.514 RESID 17 (K): CB 32.620 32.620 31.437 1.183 RESID 17 (K): H 8.369 8.369 8.296 0.073 RESID 23 (P): HA 4.382 4.382 4.500 -0.118 RESID 23 (P): C 176.407 176.407 175.681 0.726 RESID 23 (P): CA 63.038 63.038 62.889 0.148 RESID 23 (P): CB 32.117 32.117 33.033 -0.916 RESID 24 (A): N 124.440 124.440 127.120 -2.680 RESID 24 (A): HA 4.278 4.278 4.563 -0.285 RESID 24 (A): C 177.471 177.471 176.776 0.695 RESID 24 (A): CA 52.324 52.324 51.610 0.714 RESID 24 (A): CB 19.340 19.340 18.421 0.919 RESID 24 (A): H 8.345 8.345 8.660 -0.315 RESID 25 (E): N 120.662 120.662 120.913 -0.251 RESID 25 (E): HA 4.612 4.612 4.415 0.197 RESID 25 (E): C 174.313 174.313 175.143 -0.830 RESID 25 (E): CA 53.742 53.742 56.072 -2.330 RESID 25 (E): CB 29.088 29.088 29.655 -0.567 RESID 25 (E): H 8.219 8.219 8.853 -0.634 RESID 29 (P): HA 4.419 4.419 4.514 -0.095 RESID 29 (P): CA 62.995 62.995 62.956 0.039 RESID 29 (P): CB 32.062 32.062 30.399 1.663 RESID 30 (V): N 121.551 121.551 120.366 1.185 RESID 30 (V): CA 59.806 59.806 58.332 1.474 RESID 30 (V): CB 32.511 32.511 32.652 -0.141 RESID 30 (V): H 8.161 8.161 7.577 0.584 RESID 31 (P): C 176.894 176.894 176.223 0.671 RESID 32 (T): N 115.226 115.226 114.733 0.493 RESID 32 (T): HA 4.276 4.276 4.325 -0.049 RESID 32 (T): C 174.345 174.345 174.479 -0.134 RESID 32 (T): CA 61.925 61.925 61.907 0.018 RESID 32 (T): CB 69.930 69.930 69.508 0.422 RESID 32 (T): H 8.184 8.184 8.261 -0.077 RESID 33 (V): N 123.624 123.624 120.703 2.921 RESID 33 (V): C 174.291 174.291 173.759 0.532 RESID 33 (V): CA 59.600 59.600 59.818 -0.218 RESID 33 (V): CB 32.697 32.697 31.886 0.811 RESID 33 (V): H 8.097 8.097 8.504 -0.407 RESID 34 (P): HA 4.425 4.425 4.586 -0.161 RESID 34 (P): C 176.745 176.745 175.687 1.058 RESID 34 (P): CA 63.203 63.203 63.013 0.190 RESID 34 (P): CB 32.217 32.217 32.408 -0.191 RESID 35 (S): N 116.407 116.407 117.519 -1.112 RESID 35 (S): HA 4.427 4.427 4.620 -0.193 RESID 35 (S): C 174.178 174.178 173.119 1.059 RESID 35 (S): CA 58.196 58.196 58.384 -0.188 RESID 35 (S): CB 63.911 63.911 64.865 -0.954 RESID 35 (S): H 8.316 8.316 8.354 -0.038 RESID 36 (V): N 122.591 122.591 126.025 -3.434 RESID 36 (V): C 174.385 174.385 174.587 -0.202 RESID 36 (V): CA 59.656 59.656 59.915 -0.259 RESID 36 (V): CB 32.719 32.719 31.658 1.061 RESID 36 (V): H 8.047 8.047 8.200 -0.153 RESID 37 (P): HA 4.421 4.421 4.530 -0.109 RESID 37 (P): C 176.894 176.894 176.032 0.862 RESID 37 (P): CA 63.203 63.203 62.499 0.704 RESID 37 (P): CB 32.217 32.217 32.258 -0.041 RESID 38 (T): N 115.193 115.193 117.245 -2.052 RESID 38 (T): HA 4.273 4.273 4.397 -0.124 RESID 38 (T): C 174.267 174.267 174.457 -0.190 RESID 38 (T): CA 61.924 61.924 62.551 -0.627 RESID 38 (T): CB 69.928 69.928 69.034 0.894 RESID 38 (T): H 8.185 8.185 8.252 -0.067 RESID 39 (I): N 124.643 124.643 127.075 -2.432 RESID 39 (I): HA 4.488 4.488 4.459 0.029 RESID 39 (I): C 174.378 174.378 174.583 -0.205 RESID 39 (I): CA 58.549 58.549 57.941 0.607 RESID 39 (I): CB 38.787 38.787 38.616 0.171 RESID 39 (I): H 8.105 8.105 8.466 -0.361 RESID 43 (P): HA 4.436 4.436 4.261 0.175 RESID 43 (P): C 177.013 177.013 177.402 -0.389 RESID 43 (P): CA 63.271 63.271 63.345 -0.074 RESID 43 (P): CB 32.178 32.178 31.857 0.321 RESID 44 (G): N 109.111 109.111 113.138 -4.027 RESID 44 (G): C 171.702 171.702 172.346 -0.644 RESID 44 (G): CA 44.517 44.517 44.224 0.293 RESID 44 (G): H 8.193 8.193 8.128 0.065 RESID 45 (P): HA 4.424 4.424 4.543 -0.119 RESID 45 (P): C 176.988 176.988 176.784 0.204 RESID 45 (P): CA 63.072 63.072 62.733 0.339 RESID 45 (P): CB 32.063 32.063 32.547 -0.484 RESID 46 (I): N 120.850 120.850 123.662 -2.812 RESID 46 (I): HA 4.097 4.097 3.866 0.231 RESID 46 (I): C 176.217 176.217 177.600 -1.383 RESID 46 (I): CA 61.129 61.129 63.371 -2.242 RESID 46 (I): CB 38.700 38.700 38.317 0.383 RESID 46 (I): H 8.165 8.165 8.264 -0.099 RESID 47 (E): N 124.520 124.520 120.651 3.869 RESID 47 (E): HA 4.288 4.288 4.200 0.088 RESID 47 (E): C 175.841 175.841 175.636 0.205 RESID 47 (E): CA 56.080 56.080 55.897 0.183 RESID 47 (E): CB 29.777 29.777 27.943 1.834 RESID 47 (E): H 8.356 8.356 8.319 0.037 RESID 48 (H): N 119.469 119.469 123.934 -4.465 RESID 48 (H): HA 4.673 4.673 4.590 0.083 RESID 48 (H): C 174.208 174.208 175.568 -1.360 RESID 48 (H): CA 55.247 55.247 55.888 -0.641 RESID 48 (H): CB 29.080 29.080 31.291 -2.211 RESID 48 (H): H 8.490 8.490 8.204 0.286 RESID 49 (E): N 122.320 122.320 119.892 2.428 RESID 49 (E): HA 4.313 4.313 4.069 0.244 RESID 49 (E): C 175.778 175.778 175.507 0.271 RESID 49 (E): CA 56.281 56.281 56.641 -0.360 RESID 49 (E): CB 29.736 29.736 29.884 -0.148 RESID 49 (E): H 8.494 8.494 7.650 0.844 RESID 50 (D): N 121.363 121.363 120.988 0.375 RESID 50 (D): HA 4.598 4.598 4.751 -0.153 RESID 50 (D): C 176.075 176.075 176.018 0.057 RESID 50 (D): CA 54.220 54.220 53.781 0.440 RESID 50 (D): CB 40.686 40.686 40.569 0.117 RESID 50 (D): H 8.504 8.504 8.453 0.051 RESID 51 (Q): N 120.912 120.912 120.907 0.005 RESID 51 (Q): C 176.088 176.088 176.089 -0.001 RESID 51 (Q): CA 55.993 55.993 57.729 -1.736 RESID 51 (Q): CB 29.448 29.448 29.194 0.254 RESID 51 (Q): H 8.378 8.378 8.458 -0.080 RESID 52 (T): N 115.165 115.165 108.900 6.265 RESID 52 (T): HA 4.272 4.272 4.149 0.123 RESID 52 (T): C 173.951 173.951 173.279 0.672 RESID 52 (T): CA 61.933 61.933 62.792 -0.859 RESID 52 (T): CB 69.862 69.862 69.165 0.697 RESID 52 (T): H 8.185 8.185 7.648 0.537 RESID 53 (A): N 127.799 127.799 125.543 2.256 RESID 53 (A): HA 4.571 4.571 4.676 -0.105 RESID 53 (A): C 174.813 174.813 175.137 -0.324 RESID 53 (A): CA 50.362 50.362 50.740 -0.378 RESID 53 (A): CB 18.247 18.247 19.016 -0.769 RESID 53 (A): H 8.164 8.164 8.323 -0.159 RESID 57 (P): HA 4.366 4.366 4.547 -0.181 RESID 57 (P): C 176.585 176.585 175.969 0.616 RESID 57 (P): CA 62.976 62.976 62.411 0.565 RESID 57 (P): CB 32.120 32.120 32.376 -0.256 RESID 58 (H): N 118.990 118.990 117.510 1.480 RESID 58 (H): HA 4.674 4.674 4.879 -0.205 RESID 58 (H): C 173.957 173.957 174.488 -0.531 RESID 58 (H): CA 55.075 55.075 55.337 -0.262 RESID 58 (H): CB 29.079 29.079 31.123 -2.044 RESID 58 (H): H 8.486 8.486 8.188 0.298 RESID 59 (I): N 123.937 123.937 121.679 2.258 RESID 59 (I): HA 4.068 4.068 4.255 -0.187 RESID 59 (I): C 175.517 175.517 176.378 -0.861 RESID 59 (I): CA 60.640 60.640 60.406 0.234 RESID 59 (I): CB 38.691 38.691 38.934 -0.243 RESID 59 (I): H 8.187 8.187 8.439 -0.252 RESID 60 (R): N 125.434 125.434 122.991 2.443 RESID 60 (R): HA 4.205 4.205 4.420 -0.215 RESID 60 (R): C 174.903 174.903 175.508 -0.605 RESID 60 (R): CA 55.609 55.609 56.586 -0.977 RESID 60 (R): CB 31.425 31.425 31.145 0.280 RESID 60 (R): H 8.303 8.303 8.499 -0.196 RESID 61 (H): N 119.416 119.416 117.179 2.237 RESID 61 (H): HA 4.872 4.872 4.923 -0.051 RESID 61 (H): C 173.552 173.552 173.419 0.133 RESID 61 (H): CA 54.172 54.172 55.066 -0.894 RESID 61 (H): CB 30.510 30.510 32.624 -2.114 RESID 61 (H): H 8.535 8.535 8.572 -0.037 RESID 62 (Y): N 120.068 120.068 121.313 -1.245 RESID 62 (Y): HA 4.477 4.477 4.494 -0.017 RESID 62 (Y): C 175.754 175.754 174.826 0.928 RESID 62 (Y): CA 57.322 57.322 54.728 2.594 RESID 62 (Y): CB 38.989 38.989 40.949 -1.960 RESID 62 (Y): H 8.689 8.689 8.872 -0.183 RESID 63 (D): N 121.402 121.402 122.645 -1.243 RESID 63 (D): HA 5.013 5.013 4.553 0.460 RESID 63 (D): C 177.664 177.664 176.675 0.989 RESID 63 (D): CA 51.243 51.243 52.816 -1.573 RESID 63 (D): CB 38.148 38.148 38.954 -0.806 RESID 63 (D): H 8.625 8.625 8.205 0.420 RESID 64 (W): N 124.289 124.289 125.251 -0.962 RESID 64 (W): HA 4.407 4.407 4.240 0.167 RESID 64 (W): C 179.011 179.011 178.067 0.944 RESID 64 (W): CA 60.455 60.455 61.148 -0.693 RESID 64 (W): CB 29.994 29.994 29.418 0.576 RESID 64 (W): H 7.801 7.801 8.470 -0.669 RESID 65 (N): N 117.954 117.954 117.394 0.560 RESID 65 (N): HA 4.211 4.211 4.439 -0.228 RESID 65 (N): C 177.015 177.015 177.441 -0.426 RESID 65 (N): CA 57.907 57.907 56.288 1.619 RESID 65 (N): CB 39.560 39.560 38.134 1.426 RESID 65 (N): H 9.399 9.399 8.931 0.468 RESID 66 (G): N 106.308 106.308 106.629 -0.321 RESID 66 (G): C 175.349 175.349 174.324 1.025 RESID 66 (G): CA 47.020 47.020 45.674 1.346 RESID 66 (G): H 8.333 8.333 7.885 0.448 RESID 67 (A): N 119.330 119.330 123.176 -3.846 RESID 67 (A): HA 4.547 4.547 4.428 0.119 RESID 67 (A): C 179.562 179.562 178.919 0.643 RESID 67 (A): CA 53.422 53.422 53.467 -0.045 RESID 67 (A): CB 20.778 20.778 19.764 1.014 RESID 67 (A): H 7.123 7.123 7.913 -0.790 RESID 68 (M): N 114.685 114.685 118.636 -3.951 RESID 68 (M): HA 4.018 4.018 4.035 -0.017 RESID 68 (M): C 177.663 177.663 178.393 -0.730 RESID 68 (M): CA 59.740 59.740 59.970 -0.230 RESID 68 (M): CB 33.145 33.145 32.585 0.560 RESID 68 (M): H 8.717 8.717 8.732 -0.015 RESID 69 (Q): N 118.509 118.509 118.414 0.095 RESID 69 (Q): HA 4.032 4.032 4.069 -0.037 RESID 69 (Q): C 175.803 175.803 176.305 -0.502 RESID 69 (Q): CA 61.868 61.868 61.114 0.754 RESID 69 (Q): CB 25.159 25.159 26.132 -0.973 RESID 69 (Q): H 8.711 8.711 7.987 0.724 RESID 70 (P): HA 4.408 4.408 4.339 0.069 RESID 70 (P): C 179.663 179.663 178.639 1.024 RESID 70 (P): CA 65.622 65.622 65.633 -0.011 RESID 70 (P): CB 31.139 31.139 31.295 -0.156 RESID 71 (M): N 116.081 116.081 117.381 -1.300 RESID 71 (M): HA 4.158 4.158 4.413 -0.255 RESID 71 (M): C 177.129 177.129 178.241 -1.112 RESID 71 (M): CA 59.926 59.926 59.213 0.713 RESID 71 (M): CB 34.221 34.221 33.095 1.126 RESID 71 (M): H 6.676 6.676 7.915 -1.239 RESID 72 (V): N 118.411 118.411 121.006 -2.595 RESID 72 (V): HA 3.293 3.293 3.433 -0.140 RESID 72 (V): C 177.179 177.179 178.324 -1.145 RESID 72 (V): CA 66.777 66.777 66.468 0.309 RESID 72 (V): CB 31.349 31.349 30.943 0.406 RESID 72 (V): H 8.362 8.362 8.904 -0.542 RESID 73 (S): N 112.325 112.325 113.709 -1.384 RESID 73 (S): HA 4.007 4.007 4.234 -0.227 RESID 73 (S): C 177.098 177.098 175.339 1.759 RESID 73 (S): CA 62.030 62.030 60.878 1.152 RESID 73 (S): CB 62.717 62.717 63.070 -0.353 RESID 73 (S): H 7.751 7.751 8.090 -0.339 RESID 74 (K): N 120.769 120.769 119.003 1.766 RESID 74 (K): HA 4.012 4.012 4.168 -0.156 RESID 74 (K): C 178.827 178.827 179.392 -0.565 RESID 74 (K): CA 58.879 58.879 58.403 0.476 RESID 74 (K): CB 32.532 32.532 32.745 -0.213 RESID 74 (K): H 7.402 7.402 7.268 0.134 RESID 75 (M): N 122.438 122.438 119.600 2.838 RESID 75 (M): HA 1.930 1.930 2.572 -0.642 RESID 75 (M): C 177.036 177.036 177.373 -0.337 RESID 75 (M): CA 58.624 58.624 57.696 0.928 RESID 75 (M): CB 32.344 32.344 31.575 0.770 RESID 75 (M): H 7.737 7.737 7.865 -0.128 RESID 76 (L): N 114.339 114.339 116.724 -2.385 RESID 76 (L): HA 3.737 3.737 4.187 -0.450 RESID 76 (L): C 177.596 177.596 177.128 0.468 RESID 76 (L): CA 56.513 56.513 54.610 1.903 RESID 76 (L): CB 41.591 41.591 41.808 -0.217 RESID 76 (L): H 7.497 7.497 7.340 0.157 RESID 77 (G): N 104.177 104.177 106.027 -1.850 RESID 77 (G): C 174.095 174.095 173.889 0.206 RESID 77 (G): CA 44.540 44.540 44.411 0.129 RESID 77 (G): H 7.297 7.297 7.370 -0.073 RESID 78 (A): N 124.611 124.611 123.621 0.990 RESID 78 (A): HA 4.325 4.325 4.561 -0.236 RESID 78 (A): C 177.664 177.664 176.559 1.105 RESID 78 (A): CA 52.321 52.321 51.403 0.918 RESID 78 (A): CB 19.084 19.084 20.865 -1.781 RESID 78 (A): H 7.285 7.285 7.141 0.144 RESID 79 (D): N 121.546 121.546 119.904 1.642 RESID 79 (D): HA 4.427 4.427 4.595 -0.168 RESID 79 (D): C 177.171 177.171 176.232 0.939 RESID 79 (D): CA 55.605 55.605 54.830 0.775 RESID 79 (D): CB 40.492 40.492 41.206 -0.714 RESID 79 (D): H 8.538 8.538 8.779 -0.241 RESID 80 (G): N 109.725 109.725 112.286 -2.561 RESID 80 (G): C 174.559 174.559 173.261 1.298 RESID 80 (G): CA 45.405 45.405 45.041 0.364 RESID 80 (G): H 8.610 8.610 8.160 0.450 RESID 81 (V): N 122.083 122.083 120.188 1.895 RESID 81 (V): HA 3.800 3.800 4.828 -1.028 RESID 81 (V): C 175.283 175.283 175.114 0.169 RESID 81 (V): CA 63.250 63.250 60.827 2.423 RESID 81 (V): CB 31.402 31.402 33.847 -2.445 RESID 81 (V): H 7.489 7.489 7.307 0.182 RESID 82 (T): N 122.356 122.356 121.746 0.610 RESID 82 (T): HA 4.396 4.396 4.527 -0.131 RESID 82 (T): C 174.325 174.325 173.079 1.246 RESID 82 (T): CA 61.072 61.072 60.501 0.571 RESID 82 (T): CB 70.156 70.156 71.716 -1.560 RESID 82 (T): H 7.864 7.864 7.981 -0.117 RESID 83 (A): N 130.021 130.021 126.455 3.566 RESID 83 (A): HA 3.973 3.973 3.714 0.259 RESID 83 (A): C 177.978 177.978 177.971 0.007 RESID 83 (A): CA 52.948 52.948 53.212 -0.264 RESID 83 (A): CB 18.468 18.468 18.454 0.014 RESID 83 (A): H 8.729 8.729 8.529 0.200 RESID 84 (G): N 110.093 110.093 110.467 -0.374 RESID 84 (G): C 174.787 174.787 173.827 0.960 RESID 84 (G): CA 45.210 45.210 44.677 0.533 RESID 84 (G): H 8.675 8.675 8.815 -0.140 RESID 85 (S): N 115.189 115.189 115.327 -0.138 RESID 85 (S): HA 4.569 4.569 4.283 0.286 RESID 85 (S): C 172.491 172.491 173.983 -1.492 RESID 85 (S): CA 59.099 59.099 56.945 2.154 RESID 85 (S): CB 65.399 65.399 65.362 0.037 RESID 85 (S): H 7.452 7.452 7.506 -0.054 RESID 86 (V): N 124.331 124.331 124.333 -0.002 RESID 86 (V): HA 4.879 4.879 4.231 0.648 RESID 86 (V): C 176.013 176.013 174.199 1.814 RESID 86 (V): CA 62.853 62.853 61.514 1.339 RESID 86 (V): CB 32.239 32.239 32.181 0.058 RESID 86 (V): H 9.431 9.431 8.238 1.193 RESID 87 (L): N 130.783 130.783 130.992 -0.209 RESID 87 (L): HA 4.810 4.810 4.426 0.384 RESID 87 (L): C 173.896 173.896 174.289 -0.393 RESID 87 (L): CA 53.442 53.442 52.574 0.868 RESID 87 (L): CB 46.178 46.178 41.169 5.009 RESID 87 (L): H 9.198 9.198 8.808 0.390 RESID 88 (L): N 128.383 128.383 129.801 -1.418 RESID 88 (L): HA 4.453 4.453 4.356 0.097 RESID 88 (L): C 173.805 173.805 175.652 -1.847 RESID 88 (L): CA 54.418 54.418 54.435 -0.017 RESID 88 (L): CB 43.743 43.743 41.154 2.588 RESID 88 (L): H 8.309 8.309 8.068 0.241 RESID 89 (V): N 128.767 128.767 123.444 5.323 RESID 89 (V): HA 3.950 3.950 3.992 -0.042 RESID 89 (V): C 174.512 174.512 174.480 0.032 RESID 89 (V): CA 62.122 62.122 61.637 0.485 RESID 89 (V): CB 32.017 32.017 31.903 0.114 RESID 89 (V): H 8.767 8.767 7.799 0.968 RESID 90 (D): N 126.887 126.887 127.128 -0.241 RESID 90 (D): HA 4.583 4.583 4.511 0.072 RESID 90 (D): C 175.333 175.333 176.084 -0.751 RESID 90 (D): CA 53.311 53.311 53.508 -0.197 RESID 90 (D): CB 42.066 42.066 42.376 -0.310 RESID 90 (D): H 7.857 7.857 8.470 -0.613 RESID 91 (S): N 116.168 116.168 117.195 -1.027 RESID 91 (S): HA 4.238 4.238 4.179 0.059 RESID 91 (S): C 174.271 174.271 175.124 -0.853 RESID 91 (S): CA 58.589 58.589 59.466 -0.877 RESID 91 (S): CB 63.647 63.647 63.228 0.419 RESID 91 (S): H 7.701 7.701 8.383 -0.682 RESID 92 (V): N 124.074 124.074 125.138 -1.064 RESID 92 (V): HA 3.711 3.711 3.819 -0.108 RESID 92 (V): C 175.840 175.840 175.450 0.390 RESID 92 (V): CA 62.687 62.687 63.092 -0.405 RESID 92 (V): CB 31.163 31.163 30.993 0.170 RESID 92 (V): H 7.869 7.869 8.821 -0.952 RESID 93 (N): N 126.619 126.619 122.742 3.877 RESID 93 (N): HA 4.689 4.689 4.701 -0.012 RESID 93 (N): C 174.982 174.982 174.337 0.645 RESID 93 (N): CA 52.616 52.616 52.727 -0.111 RESID 93 (N): CB 40.407 40.407 40.572 -0.165 RESID 93 (N): H 8.336 8.336 8.569 -0.233 RESID 94 (N): N 122.103 122.103 118.879 3.224 RESID 94 (N): HA 4.870 4.870 4.944 -0.074 RESID 94 (N): C 174.382 174.382 175.185 -0.803 RESID 94 (N): CA 53.069 53.069 52.362 0.707 RESID 94 (N): CB 38.126 38.126 38.849 -0.723 RESID 94 (N): H 9.086 9.086 8.789 0.297 RESID 95 (R): N 128.351 128.351 124.196 4.155 RESID 95 (R): HA 4.766 4.766 4.697 0.069 RESID 95 (R): C 177.101 177.101 177.073 0.028 RESID 95 (R): CA 54.709 54.709 55.585 -0.876 RESID 95 (R): CB 29.410 29.410 31.102 -1.692 RESID 95 (R): H 9.282 9.282 8.982 0.300 RESID 96 (T): N 111.421 111.421 115.630 -4.209 RESID 96 (T): HA 4.881 4.881 4.148 0.733 RESID 96 (T): C 174.207 174.207 174.508 -0.301 RESID 96 (T): CA 61.844 61.844 62.365 -0.521 RESID 96 (T): CB 71.436 71.436 69.884 1.552 RESID 96 (T): H 7.879 7.879 7.612 0.267 RESID 97 (N): N 115.266 115.266 118.587 -3.321 RESID 97 (N): HA 4.717 4.717 4.640 0.077 RESID 97 (N): C 175.369 175.369 175.013 0.356 RESID 97 (N): CA 52.774 52.774 53.873 -1.099 RESID 97 (N): CB 37.321 37.321 38.859 -1.538 RESID 97 (N): H 8.256 8.256 8.591 -0.335 RESID 98 (G): N 108.006 108.006 106.175 1.831 RESID 98 (G): C 171.871 171.871 172.591 -0.720 RESID 98 (G): CA 45.397 45.397 43.883 1.514 RESID 98 (G): H 8.190 8.190 7.287 0.903 RESID 99 (S): N 116.352 116.352 115.717 0.635 RESID 99 (S): HA 4.451 4.451 5.426 -0.975 RESID 99 (S): C 172.970 172.970 173.991 -1.021 RESID 99 (S): CA 58.220 58.220 57.555 0.665 RESID 99 (S): CB 63.832 63.832 64.932 -1.100 RESID 99 (S): H 8.513 8.513 8.366 0.147 RESID 100 (L): N 121.645 121.645 120.747 0.898 RESID 100 (L): HA 4.621 4.621 4.866 -0.245 RESID 100 (L): C 175.209 175.209 176.132 -0.923 RESID 100 (L): CA 54.669 54.669 53.096 1.573 RESID 100 (L): CB 45.025 45.025 45.146 -0.121 RESID 100 (L): H 7.654 7.654 8.549 -0.895 RESID 101 (N): N 120.626 120.626 119.898 0.728 RESID 101 (N): HA 4.922 4.922 4.750 0.172 RESID 101 (N): C 175.370 175.370 175.540 -0.170 RESID 101 (N): CA 52.275 52.275 52.327 -0.051 RESID 101 (N): CB 36.776 36.776 37.885 -1.109 RESID 101 (N): H 9.196 9.196 8.842 0.354 RESID 102 (A): N 130.306 130.306 126.967 3.339 RESID 102 (A): HA 3.641 3.641 3.772 -0.132 RESID 102 (A): C 178.968 178.968 177.982 0.986 RESID 102 (A): CA 54.255 54.255 54.359 -0.104 RESID 102 (A): CB 18.233 18.233 18.707 -0.474 RESID 102 (A): H 8.444 8.444 8.103 0.341 RESID 103 (A): N 124.649 124.649 120.264 4.385 RESID 103 (A): HA 4.203 4.203 4.048 0.155 RESID 103 (A): C 180.431 180.431 179.011 1.420 RESID 103 (A): CA 55.545 55.545 54.246 1.298 RESID 103 (A): CB 17.534 17.534 18.454 -0.920 RESID 103 (A): H 8.397 8.397 8.157 0.240 RESID 104 (E): N 119.504 119.504 120.252 -0.748 RESID 104 (E): HA 4.076 4.076 3.987 0.089 RESID 104 (E): C 179.225 179.225 177.622 1.603 RESID 104 (E): CA 58.553 58.553 58.810 -0.257 RESID 104 (E): CB 29.870 29.870 29.137 0.733 RESID 104 (E): H 7.489 7.489 7.595 -0.106 RESID 105 (A): N 122.877 122.877 120.793 2.084 RESID 105 (A): HA 2.792 2.792 3.340 -0.548 RESID 105 (A): C 178.157 178.157 179.385 -1.228 RESID 105 (A): CA 55.098 55.098 54.528 0.570 RESID 105 (A): CB 15.570 15.570 17.049 -1.479 RESID 105 (A): H 6.793 6.793 7.207 -0.414 RESID 106 (T): N 115.245 115.245 115.740 -0.495 RESID 106 (T): HA 3.538 3.538 3.804 -0.266 RESID 106 (T): C 175.624 175.624 176.201 -0.577 RESID 106 (T): CA 67.165 67.165 67.056 0.109 RESID 106 (T): CB 68.903 68.903 68.722 0.180 RESID 106 (T): H 8.073 8.073 8.143 -0.070 RESID 107 (E): N 121.514 121.514 121.362 0.152 RESID 107 (E): HA 3.937 3.937 3.952 -0.015 RESID 107 (E): C 178.498 178.498 178.587 -0.089 RESID 107 (E): CA 59.365 59.365 59.508 -0.143 RESID 107 (E): CB 28.844 28.844 28.886 -0.042 RESID 107 (E): H 8.091 8.091 7.974 0.117 RESID 108 (T): N 116.209 116.209 117.516 -1.307 RESID 108 (T): HA 3.935 3.935 4.100 -0.165 RESID 108 (T): C 176.043 176.043 176.724 -0.681 RESID 108 (T): CA 67.202 67.202 65.924 1.278 RESID 108 (T): CB 68.304 68.304 68.492 -0.188 RESID 108 (T): H 7.764 7.764 7.647 0.117 RESID 109 (L): N 125.420 125.420 122.617 2.803 RESID 109 (L): HA 4.056 4.056 3.901 0.155 RESID 109 (L): C 178.034 178.034 178.937 -0.903 RESID 109 (L): CA 58.424 58.424 58.690 -0.266 RESID 109 (L): CB 41.377 41.377 41.357 0.020 RESID 109 (L): H 7.919 7.919 8.699 -0.780 RESID 110 (R): N 117.180 117.180 117.693 -0.513 RESID 110 (R): HA 3.651 3.651 3.806 -0.155 RESID 110 (R): C 178.921 178.921 179.144 -0.223 RESID 110 (R): CA 60.916 60.916 59.864 1.052 RESID 110 (R): CB 30.194 30.194 29.811 0.383 RESID 110 (R): H 8.347 8.347 7.810 0.537 RESID 111 (N): N 117.043 117.043 117.895 -0.852 RESID 111 (N): HA 4.418 4.418 4.511 -0.093 RESID 111 (N): C 177.600 177.600 177.434 0.166 RESID 111 (N): CA 56.229 56.229 55.992 0.237 RESID 111 (N): CB 38.131 38.131 38.653 -0.522 RESID 111 (N): H 8.091 8.091 7.937 0.154 RESID 112 (A): N 123.200 123.200 123.659 -0.459 RESID 112 (A): HA 4.265 4.265 4.214 0.051 RESID 112 (A): C 179.976 179.976 179.875 0.101 RESID 112 (A): CA 54.637 54.637 54.913 -0.276 RESID 112 (A): CB 17.311 17.311 18.575 -1.264 RESID 112 (A): H 8.345 8.345 8.368 -0.023 RESID 113 (L): N 117.742 117.742 118.693 -0.951 RESID 113 (L): HA 4.083 4.083 4.130 -0.047 RESID 113 (L): C 177.609 177.609 179.211 -1.602 RESID 113 (L): CA 56.673 56.673 57.552 -0.879 RESID 113 (L): CB 43.640 43.640 40.715 2.925 RESID 113 (L): H 7.964 7.964 8.769 -0.805 RESID 114 (A): N 121.983 121.983 121.600 0.383 RESID 114 (A): HA 4.327 4.327 4.020 0.307 RESID 114 (A): C 179.237 179.237 179.118 0.119 RESID 114 (A): CA 54.112 54.112 54.751 -0.639 RESID 114 (A): CB 18.907 18.907 18.517 0.390 RESID 114 (A): H 8.072 8.072 7.901 0.171 RESID 115 (N): N 115.929 115.929 115.371 0.558 RESID 115 (N): HA 4.526 4.526 4.463 0.063 RESID 115 (N): C 175.964 175.964 176.905 -0.941 RESID 115 (N): CA 54.774 54.774 55.827 -1.053 RESID 115 (N): CB 38.663 38.663 38.418 0.245 RESID 115 (N): H 8.203 8.203 7.952 0.251 RESID 116 (N): N 117.051 117.051 116.850 0.201 RESID 116 (N): HA 4.482 4.482 4.595 -0.113 RESID 116 (N): C 175.675 175.675 175.581 0.094 RESID 116 (N): CA 55.278 55.278 53.970 1.308 RESID 116 (N): CB 39.503 39.503 39.065 0.438 RESID 116 (N): H 7.977 7.977 7.518 0.459 RESID 117 (G): N 105.952 105.952 106.888 -0.936 RESID 117 (G): C 174.365 174.365 174.915 -0.550 RESID 117 (G): CA 46.066 46.066 46.374 -0.308 RESID 117 (G): H 8.180 8.180 7.645 0.535 RESID 118 (K): N 118.473 118.473 118.026 0.447 RESID 118 (K): HA 4.036 4.036 4.213 -0.177 RESID 118 (K): C 175.620 175.620 176.104 -0.484 RESID 118 (K): CA 58.039 58.039 57.639 0.400 RESID 118 (K): CB 32.592 32.592 32.583 0.009 RESID 118 (K): H 7.721 7.721 8.071 -0.350 RESID 119 (F): N 114.490 114.490 120.021 -5.531 RESID 119 (F): HA 5.016 5.016 5.233 -0.217 RESID 119 (F): C 176.477 176.477 176.412 0.065 RESID 119 (F): CA 56.762 56.762 57.017 -0.255 RESID 119 (F): CB 42.443 42.443 40.177 2.266 RESID 119 (F): H 8.252 8.252 7.751 0.501 RESID 120 (T): N 118.873 118.873 119.005 -0.132 RESID 120 (T): HA 4.425 4.425 4.643 -0.218 RESID 120 (T): C 173.337 173.337 173.074 0.263 RESID 120 (T): CA 62.038 62.038 61.637 0.401 RESID 120 (T): CB 70.090 70.090 69.686 0.404 RESID 120 (T): H 8.539 8.539 9.009 -0.470 RESID 121 (L): N 126.426 126.426 127.529 -1.103 RESID 121 (L): HA 5.092 5.092 4.665 0.427 RESID 121 (L): C 178.286 178.286 176.901 1.385 RESID 121 (L): CA 54.089 54.089 53.862 0.227 RESID 121 (L): CB 41.860 41.860 42.743 -0.883 RESID 121 (L): H 8.956 8.956 8.573 0.383 RESID 122 (V): N 123.765 123.765 120.645 3.120 RESID 122 (V): HA 3.947 3.947 4.303 -0.356 RESID 122 (V): C 176.891 176.891 174.891 2.000 RESID 122 (V): CA 63.412 63.412 61.562 1.850 RESID 122 (V): CB 32.472 32.472 33.864 -1.393 RESID 122 (V): H 7.932 7.932 7.841 0.091 RESID 123 (S): N 127.276 127.276 120.040 7.236 RESID 123 (S): HA 4.445 4.445 4.650 -0.205 RESID 123 (S): C 174.560 174.560 175.593 -1.033 RESID 123 (S): CA 57.975 57.975 56.097 1.878 RESID 123 (S): CB 65.428 65.428 65.433 -0.005 RESID 123 (S): H 9.131 9.131 8.253 0.878 RESID 124 (A): N 124.708 124.708 125.407 -0.699 RESID 124 (A): HA 4.058 4.058 4.253 -0.195 RESID 124 (A): C 180.757 180.757 179.188 1.569 RESID 124 (A): CA 55.379 55.379 54.493 0.886 RESID 124 (A): CB 18.026 18.026 18.424 -0.399 RESID 124 (A): H 9.028 9.028 8.795 0.233 RESID 125 (Q): N 118.359 118.359 117.474 0.885 RESID 125 (Q): HA 4.101 4.101 4.039 0.062 RESID 125 (Q): C 178.419 178.419 177.552 0.867 RESID 125 (Q): CA 59.253 59.253 58.504 0.749 RESID 125 (Q): CB 28.174 28.174 28.293 -0.119 RESID 125 (Q): H 8.594 8.594 8.850 -0.256 RESID 126 (Q): N 120.054 120.054 117.474 2.580 RESID 126 (Q): HA 3.983 3.983 4.265 -0.282 RESID 126 (Q): C 179.090 179.090 177.689 1.401 RESID 126 (Q): CA 58.929 58.929 58.240 0.689 RESID 126 (Q): CB 29.084 29.084 29.896 -0.812 RESID 126 (Q): H 7.907 7.907 7.946 -0.039 RESID 127 (L): N 119.998 119.998 122.516 -2.518 RESID 127 (L): HA 3.937 3.937 3.955 -0.018 RESID 127 (L): C 177.893 177.893 178.101 -0.208 RESID 127 (L): CA 58.050 58.050 59.061 -1.011 RESID 127 (L): CB 41.704 41.704 41.961 -0.257 RESID 127 (L): H 8.100 8.100 8.641 -0.541 RESID 128 (S): N 114.373 114.373 113.740 0.633 RESID 128 (S): C 177.333 177.333 176.927 0.406 RESID 128 (S): CA 62.123 62.123 61.474 0.649 RESID 128 (S): CB 62.821 62.821 63.073 -0.252 RESID 128 (S): H 8.258 8.258 8.114 0.144 RESID 129 (M): N 120.405 120.405 120.672 -0.267 RESID 129 (M): HA 4.246 4.246 4.118 0.128 RESID 129 (M): C 178.083 178.083 178.254 -0.171 RESID 129 (M): CA 58.410 58.410 58.435 -0.025 RESID 129 (M): CB 32.333 32.333 32.108 0.224 RESID 129 (M): H 7.918 7.918 7.543 0.375 RESID 130 (A): N 122.811 122.811 122.363 0.448 RESID 130 (A): HA 4.113 4.113 3.799 0.314 RESID 130 (A): C 180.056 180.056 179.426 0.630 RESID 130 (A): CA 55.068 55.068 55.495 -0.426 RESID 130 (A): CB 19.307 19.307 18.005 1.302 RESID 130 (A): H 8.023 8.023 8.849 -0.826 RESID 131 (K): N 115.973 115.973 117.251 -1.278 RESID 131 (K): HA 3.710 3.710 3.825 -0.115 RESID 131 (K): C 178.321 178.321 179.289 -0.968 RESID 131 (K): CA 60.930 60.930 59.929 1.001 RESID 131 (K): CB 32.371 32.371 31.944 0.427 RESID 131 (K): H 8.216 8.216 7.954 0.262 RESID 132 (Q): N 118.311 118.311 118.106 0.205 RESID 132 (Q): HA 4.209 4.209 4.295 -0.086 RESID 132 (Q): C 180.031 180.031 178.800 1.231 RESID 132 (Q): CA 59.139 59.139 58.492 0.647 RESID 132 (Q): CB 28.753 28.753 28.527 0.226 RESID 132 (Q): H 7.814 7.814 7.716 0.098 RESID 133 (Q): N 119.817 119.817 117.880 1.937 RESID 133 (Q): HA 4.061 4.061 4.034 0.027 RESID 133 (Q): C 177.492 177.492 178.117 -0.625 RESID 133 (Q): CA 58.553 58.553 58.478 0.075 RESID 133 (Q): CB 28.441 28.441 28.855 -0.414 RESID 133 (Q): H 8.184 8.184 8.230 -0.046 RESID 134 (L): N 118.048 118.048 115.098 2.950 RESID 134 (L): HA 4.387 4.387 4.335 0.052 RESID 134 (L): C 177.011 177.011 178.025 -1.014 RESID 134 (L): CA 54.643 54.643 55.610 -0.967 RESID 134 (L): CB 42.590 42.590 42.693 -0.103 RESID 134 (L): H 7.537 7.537 7.881 -0.344 RESID 135 (G): N 107.930 107.930 105.304 2.626 RESID 135 (G): C 174.507 174.507 174.327 0.180 RESID 135 (G): CA 46.108 46.108 44.834 1.274 RESID 135 (G): H 7.808 7.808 7.863 -0.055 RESID 136 (L): N 120.357 120.357 121.817 -1.460 RESID 136 (L): HA 4.541 4.541 4.353 0.188 RESID 136 (L): C 176.560 176.560 176.249 0.311 RESID 136 (L): CA 53.594 53.594 55.170 -1.577 RESID 136 (L): CB 42.991 42.991 42.895 0.096 RESID 136 (L): H 8.074 8.074 7.969 0.105 RESID 137 (S): N 118.417 118.417 111.910 6.507 RESID 137 (S): HA 4.730 4.730 4.875 -0.145 RESID 137 (S): C 174.656 174.656 172.924 1.732 RESID 137 (S): CA 56.467 56.467 55.930 0.537 RESID 137 (S): CB 63.455 63.455 64.820 -1.365 RESID 137 (S): H 8.852 8.852 8.536 0.316 RESID 138 (P): HA 4.225 4.225 4.304 -0.079 RESID 138 (P): C 177.560 177.560 177.073 0.487 RESID 138 (P): CA 65.266 65.266 64.730 0.536 RESID 138 (P): CB 32.096 32.096 32.263 -0.167 RESID 139 (Q): N 113.852 113.852 116.136 -2.284 RESID 139 (Q): HA 4.273 4.273 4.259 0.014 RESID 139 (Q): C 176.293 176.293 176.521 -0.228 RESID 139 (Q): CA 56.073 56.073 57.205 -1.132 RESID 139 (Q): CB 28.734 28.734 29.282 -0.548 RESID 139 (Q): H 8.024 8.024 7.981 0.043 RESID 140 (D): N 121.584 121.584 119.843 1.741 RESID 140 (D): HA 4.590 4.590 4.400 0.190 RESID 140 (D): C 176.407 176.407 176.294 0.113 RESID 140 (D): CA 55.012 55.012 56.103 -1.091 RESID 140 (D): CB 41.841 41.841 41.481 0.360 RESID 140 (D): H 7.657 7.657 7.685 -0.028 RESID 141 (S): N 117.327 117.327 110.104 7.223 RESID 141 (S): HA 4.581 4.581 4.188 0.393 RESID 141 (S): C 174.638 174.638 175.056 -0.418 RESID 141 (S): CA 57.729 57.729 59.702 -1.973 RESID 141 (S): CB 64.396 64.396 63.066 1.330 RESID 141 (S): H 8.479 8.479 7.498 0.981 RESID 142 (L): N 121.973 121.973 122.230 -0.257 RESID 142 (L): HA 4.100 4.100 4.172 -0.072 RESID 142 (L): C 177.284 177.284 178.285 -1.001 RESID 142 (L): CA 55.774 55.774 57.146 -1.372 RESID 142 (L): CB 41.260 41.260 41.989 -0.729 RESID 142 (L): H 9.184 9.184 9.220 -0.036 RESID 143 (G): N 105.047 105.047 102.841 2.206 RESID 143 (G): C 174.932 174.932 174.619 0.313 RESID 143 (G): CA 46.219 46.219 46.178 0.041 RESID 143 (G): H 8.279 8.279 8.598 -0.319 RESID 144 (T): N 113.208 113.208 114.091 -0.883 RESID 144 (T): HA 4.406 4.406 4.620 -0.214 RESID 144 (T): C 174.957 174.957 173.828 1.129 RESID 144 (T): CA 61.005 61.005 60.465 0.540 RESID 144 (T): CB 70.202 70.202 71.262 -1.060 RESID 144 (T): H 7.650 7.650 7.525 0.125 RESID 145 (R): N 125.189 125.189 125.806 -0.617 RESID 145 (R): HA 4.021 4.021 4.209 -0.188 RESID 145 (R): C 177.630 177.630 178.814 -1.184 RESID 145 (R): CA 59.676 59.676 59.381 0.295 RESID 145 (R): CB 29.891 29.891 29.741 0.151 RESID 145 (R): H 8.758 8.758 8.917 -0.159 RESID 146 (S): N 112.109 112.109 113.142 -1.033 RESID 146 (S): HA 4.097 4.097 4.258 -0.161 RESID 146 (S): C 177.531 177.531 176.423 1.108 RESID 146 (S): CA 61.516 61.516 61.326 0.190 RESID 146 (S): CB 62.210 62.210 62.377 -0.167 RESID 146 (S): H 8.443 8.443 8.735 -0.292 RESID 147 (K): N 122.809 122.809 122.380 0.429 RESID 147 (K): HA 4.170 4.170 4.132 0.038 RESID 147 (K): C 177.856 177.856 178.650 -0.794 RESID 147 (K): CA 58.686 58.686 59.039 -0.353 RESID 147 (K): CB 32.413 32.413 32.534 -0.121 RESID 147 (K): H 7.444 7.444 7.882 -0.438 RESID 148 (A): N 121.555 121.555 123.399 -1.844 RESID 148 (A): HA 3.890 3.890 4.015 -0.125 RESID 148 (A): C 179.284 179.284 179.301 -0.017 RESID 148 (A): CA 55.571 55.571 55.231 0.340 RESID 148 (A): CB 19.343 19.343 18.464 0.879 RESID 148 (A): H 8.013 8.013 8.421 -0.408 RESID 149 (I): N 116.550 116.550 118.800 -2.250 RESID 149 (I): HA 3.530 3.530 3.617 -0.087 RESID 149 (I): C 177.584 177.584 178.178 -0.594 RESID 149 (I): CA 65.002 65.002 65.477 -0.475 RESID 149 (I): CB 37.656 37.656 37.824 -0.168 RESID 149 (I): H 8.293 8.293 8.765 -0.472 RESID 150 (G): N 106.997 106.997 108.560 -1.563 RESID 150 (G): C 176.883 176.883 176.048 0.835 RESID 150 (G): CA 47.324 47.324 47.297 0.027 RESID 150 (G): H 7.680 7.680 8.406 -0.726 RESID 151 (I): N 122.296 122.296 122.668 -0.372 RESID 151 (I): HA 3.540 3.540 3.559 -0.019 RESID 151 (I): C 177.367 177.367 177.862 -0.495 RESID 151 (I): CA 64.875 64.875 64.680 0.195 RESID 151 (I): CB 37.416 37.416 38.029 -0.613 RESID 151 (I): H 8.077 8.077 7.797 0.280 RESID 152 (A): N 120.866 120.866 121.995 -1.129 RESID 152 (A): HA 3.806 3.806 3.881 -0.075 RESID 152 (A): C 179.805 179.805 179.624 0.181 RESID 152 (A): CA 55.189 55.189 55.510 -0.321 RESID 152 (A): CB 19.407 19.407 18.363 1.044 RESID 152 (A): H 8.530 8.530 8.682 -0.152 RESID 153 (R): N 116.459 116.459 115.447 1.012 RESID 153 (R): HA 4.072 4.072 4.135 -0.063 RESID 153 (R): C 179.432 179.432 178.419 1.013 RESID 153 (R): CA 59.251 59.251 58.304 0.947 RESID 153 (R): CB 29.964 29.964 30.418 -0.454 RESID 153 (R): H 8.564 8.564 8.242 0.322 RESID 154 (N): N 119.152 119.152 116.513 2.639 RESID 154 (N): HA 4.440 4.440 4.554 -0.114 RESID 154 (N): C 177.180 177.180 176.239 0.941 RESID 154 (N): CA 56.527 56.527 54.763 1.764 RESID 154 (N): CB 39.322 39.322 38.430 0.892 RESID 154 (N): H 7.674 7.674 7.948 -0.274 RESID 155 (V): N 109.163 109.163 116.094 -6.931 RESID 155 (V): HA 4.450 4.450 4.047 0.403 RESID 155 (V): C 175.169 175.169 175.698 -0.529 RESID 155 (V): CA 60.901 60.901 61.881 -0.980 RESID 155 (V): CB 31.930 31.930 33.073 -1.143 RESID 155 (V): H 7.754 7.754 7.616 0.138 RESID 156 (G): N 109.022 109.022 107.158 1.864 RESID 156 (G): C 174.628 174.628 173.522 1.106 RESID 156 (G): CA 45.937 45.937 45.095 0.842 RESID 156 (G): H 7.590 7.590 7.806 -0.216 RESID 157 (A): N 120.391 120.391 121.625 -1.234 RESID 157 (A): HA 4.118 4.118 4.609 -0.491 RESID 157 (A): C 176.377 176.377 175.677 0.700 RESID 157 (A): CA 51.492 51.492 50.443 1.049 RESID 157 (A): CB 19.781 19.781 21.239 -1.458 RESID 157 (A): H 8.266 8.266 8.068 0.198 RESID 158 (H): N 119.967 119.967 117.056 2.911 RESID 158 (H): HA 4.493 4.493 4.935 -0.442 RESID 158 (H): C 175.363 175.363 175.349 0.014 RESID 158 (H): CA 56.433 56.433 57.982 -1.549 RESID 158 (H): CB 31.757 31.757 32.496 -0.739 RESID 158 (H): H 8.808 8.808 9.192 -0.384 RESID 159 (Y): N 115.212 115.212 114.683 0.529 RESID 159 (Y): HA 5.720 5.720 4.800 0.920 RESID 159 (Y): C 174.383 174.383 174.312 0.071 RESID 159 (Y): CA 55.652 55.652 57.326 -1.674 RESID 159 (Y): CB 44.483 44.483 42.373 2.110 RESID 159 (Y): H 7.873 7.873 8.050 -0.177 RESID 160 (V): N 120.870 120.870 119.095 1.775 RESID 160 (V): HA 4.793 4.793 4.856 -0.063 RESID 160 (V): C 173.032 173.032 174.152 -1.120 RESID 160 (V): CA 60.534 60.534 60.334 0.200 RESID 160 (V): CB 35.619 35.619 36.448 -0.829 RESID 160 (V): H 8.907 8.907 9.033 -0.126 RESID 161 (L): N 127.713 127.713 128.978 -1.265 RESID 161 (L): HA 5.227 5.227 4.970 0.257 RESID 161 (L): C 175.029 175.029 175.034 -0.005 RESID 161 (L): CA 53.214 53.214 53.435 -0.221 RESID 161 (L): CB 45.443 45.443 42.904 2.538 RESID 161 (L): H 8.679 8.679 8.943 -0.264 RESID 162 (Y): N 129.946 129.946 129.527 0.419 RESID 162 (Y): HA 4.859 4.859 4.967 -0.108 RESID 162 (Y): C 174.999 174.999 174.978 0.021 RESID 162 (Y): CA 57.483 57.483 58.895 -1.413 RESID 162 (Y): CB 40.900 40.900 38.295 2.605 RESID 162 (Y): H 9.401 9.401 9.664 -0.263 RESID 163 (S): N 116.344 116.344 118.792 -2.448 RESID 163 (S): HA 5.549 5.549 5.396 0.153 RESID 163 (S): C 173.621 173.621 173.558 0.063 RESID 163 (S): CA 58.315 58.315 56.325 1.990 RESID 163 (S): CB 66.774 66.774 64.592 2.182 RESID 163 (S): H 8.765 8.765 8.423 0.342 RESID 164 (S): N 114.581 114.581 115.728 -1.147 RESID 164 (S): HA 5.174 5.174 4.982 0.192 RESID 164 (S): C 172.210 172.210 172.593 -0.383 RESID 164 (S): CA 56.728 56.728 57.754 -1.026 RESID 164 (S): CB 66.224 66.224 66.097 0.127 RESID 164 (S): H 8.942 8.942 8.099 0.843 RESID 165 (A): N 126.629 126.629 121.784 4.845 RESID 165 (A): HA 5.470 5.470 5.578 -0.108 RESID 165 (A): C 174.550 174.550 176.029 -1.479 RESID 165 (A): CA 49.481 49.481 51.298 -1.817 RESID 165 (A): CB 20.010 20.010 22.224 -2.214 RESID 165 (A): H 8.780 8.780 7.842 0.938 RESID 166 (S): N 117.524 117.524 118.846 -1.322 RESID 166 (S): HA 4.440 4.440 4.832 -0.392 RESID 166 (S): C 172.972 172.972 174.296 -1.324 RESID 166 (S): CA 56.699 56.699 56.441 0.258 RESID 166 (S): CB 66.218 66.218 66.179 0.039 RESID 166 (S): H 9.376 9.376 8.938 0.438 RESID 167 (G): N 108.113 108.113 109.599 -1.486 RESID 167 (G): C 173.509 173.509 173.265 0.244 RESID 167 (G): CA 45.163 45.163 46.131 -0.968 RESID 167 (G): H 8.279 8.279 8.699 -0.420 RESID 168 (N): N 123.082 123.082 118.377 4.705 RESID 168 (N): HA 4.488 4.488 4.961 -0.473 RESID 168 (N): C 177.496 177.496 175.202 2.294 RESID 168 (N): CA 52.716 52.716 51.743 0.973 RESID 168 (N): CB 39.785 39.785 41.172 -1.387 RESID 168 (N): H 8.530 8.530 7.836 0.694 RESID 169 (V): N 125.917 125.917 125.570 0.347 RESID 169 (V): HA 3.681 3.681 3.912 -0.231 RESID 169 (V): C 175.643 175.643 176.653 -1.010 RESID 169 (V): CA 64.759 64.759 65.480 -0.721 RESID 169 (V): CB 31.835 31.835 32.275 -0.440 RESID 169 (V): H 8.959 8.959 8.649 0.310 RESID 170 (N): N 118.750 118.750 116.310 2.440 RESID 170 (N): HA 4.521 4.521 4.267 0.254 RESID 170 (N): C 175.588 175.588 173.957 1.631 RESID 170 (N): CA 54.993 54.993 55.063 -0.070 RESID 170 (N): CB 38.803 38.803 38.420 0.383 RESID 170 (N): H 8.553 8.553 8.179 0.374 RESID 171 (A): N 120.265 120.265 120.277 -0.012 RESID 171 (A): HA 4.722 4.722 4.466 0.256 RESID 171 (A): C 172.344 172.344 174.364 -2.020 RESID 171 (A): CA 51.087 51.087 49.648 1.439 RESID 171 (A): CB 18.119 18.119 19.912 -1.793 RESID 171 (A): H 7.726 7.726 7.165 0.561 RESID 172 (P): HA 4.671 4.671 5.045 -0.374 RESID 172 (P): C 175.260 175.260 176.191 -0.931 RESID 172 (P): CA 63.708 63.708 61.631 2.077 RESID 172 (P): CB 32.842 32.842 33.342 -0.500 RESID 173 (T): N 115.724 115.724 116.963 -1.239 RESID 173 (T): HA 4.610 4.610 4.530 0.080 RESID 173 (T): C 173.912 173.912 174.003 -0.091 RESID 173 (T): CA 61.959 61.959 62.847 -0.888 RESID 173 (T): CB 70.177 70.177 68.692 1.485 RESID 173 (T): H 8.795 8.795 8.993 -0.198 RESID 174 (L): N 129.818 129.818 131.316 -1.498 RESID 174 (L): HA 5.173 5.173 5.258 -0.085 RESID 174 (L): C 174.373 174.373 175.491 -1.118 RESID 174 (L): CA 53.342 53.342 53.831 -0.489 RESID 174 (L): CB 44.696 44.696 42.573 2.123 RESID 174 (L): H 9.348 9.348 9.286 0.062 RESID 175 (Q): N 124.824 124.824 128.131 -3.307 RESID 175 (Q): HA 5.249 5.249 4.708 0.541 RESID 175 (Q): C 175.058 175.058 175.045 0.013 RESID 175 (Q): CA 54.216 54.216 55.603 -1.387 RESID 175 (Q): CB 32.040 32.040 29.314 2.726 RESID 175 (Q): H 9.125 9.125 8.830 0.295 RESID 176 (M): N 121.856 121.856 123.231 -1.375 RESID 176 (M): HA 5.566 5.566 5.586 -0.020 RESID 176 (M): C 175.098 175.098 175.433 -0.335 RESID 176 (M): CA 54.701 54.701 54.151 0.550 RESID 176 (M): CB 38.939 38.939 37.547 1.391 RESID 176 (M): H 8.568 8.568 8.985 -0.417 RESID 177 (Q): N 118.183 118.183 120.447 -2.264 RESID 177 (Q): HA 5.036 5.036 4.658 0.378 RESID 177 (Q): C 173.115 173.115 173.266 -0.151 RESID 177 (Q): CA 55.541 55.541 56.107 -0.566 RESID 177 (Q): CB 33.539 33.539 32.671 0.868 RESID 177 (Q): H 9.143 9.143 9.047 0.096 RESID 178 (L): N 125.893 125.893 129.865 -3.972 RESID 178 (L): HA 5.226 5.226 5.386 -0.160 RESID 178 (L): C 173.835 173.835 174.899 -1.064 RESID 178 (L): CA 53.629 53.629 53.883 -0.254 RESID 178 (L): CB 45.966 45.966 44.217 1.750 RESID 178 (L): H 9.370 9.370 9.567 -0.197 RESID 179 (M): N 128.662 128.662 126.756 1.906 RESID 179 (M): HA 5.302 5.302 5.325 -0.023 RESID 179 (M): C 175.640 175.640 174.797 0.843 RESID 179 (M): CA 54.025 54.025 54.385 -0.360 RESID 179 (M): CB 37.724 37.724 34.700 3.023 RESID 179 (M): H 9.795 9.795 8.582 1.213 RESID 180 (L): N 129.401 129.401 127.551 1.850 RESID 180 (L): HA 4.597 4.597 4.012 0.585 RESID 180 (L): C 176.629 176.629 175.444 1.185 RESID 180 (L): CA 54.600 54.600 55.442 -0.842 RESID 180 (L): CB 43.561 43.561 41.964 1.597 RESID 180 (L): H 9.019 9.019 9.006 0.013 RESID 181 (V): N 130.670 130.670 125.053 5.617 RESID 181 (V): HA 3.304 3.304 3.854 -0.550 RESID 181 (V): C 176.273 176.273 176.738 -0.465 RESID 181 (V): CA 66.944 66.944 64.011 2.933 RESID 181 (V): CB 31.684 31.684 32.267 -0.583 RESID 181 (V): H 7.959 7.959 7.930 0.029 RESID 182 (Q): N 115.912 115.912 118.440 -2.528 RESID 182 (Q): HA 3.982 3.982 3.973 0.009 RESID 182 (Q): C 176.209 176.209 176.900 -0.691 RESID 182 (Q): CA 58.952 58.952 58.270 0.681 RESID 182 (Q): CB 29.156 29.156 28.709 0.447 RESID 182 (Q): H 8.373 8.373 7.935 0.438 RESID 183 (T): N 100.063 100.063 105.152 -5.089 RESID 183 (T): HA 4.585 4.585 4.400 0.185 RESID 183 (T): C 176.095 176.095 175.161 0.934 RESID 183 (T): CA 60.321 60.321 61.935 -1.614 RESID 183 (T): CB 71.074 71.074 70.757 0.317 RESID 183 (T): H 6.533 6.533 7.338 -0.805 RESID 184 (G): N 111.971 111.971 113.178 -1.207 RESID 184 (G): C 173.110 173.110 173.137 -0.027 RESID 184 (G): CA 45.914 45.914 45.156 0.758 RESID 184 (G): H 8.490 8.490 8.178 0.312 RESID 185 (E): N 118.233 118.233 117.914 0.319 RESID 185 (E): HA 4.320 4.320 4.674 -0.354 RESID 185 (E): C 175.662 175.662 175.341 0.321 RESID 185 (E): CA 55.482 55.482 53.809 1.673 RESID 185 (E): CB 31.430 31.430 32.080 -0.650 RESID 185 (E): H 7.600 7.600 7.649 -0.049 RESID 186 (I): N 123.086 123.086 122.309 0.777 RESID 186 (I): HA 4.561 4.561 4.461 0.100 RESID 186 (I): C 177.050 177.050 176.711 0.339 RESID 186 (I): CA 59.694 59.694 59.953 -0.259 RESID 186 (I): CB 35.584 35.584 36.573 -0.989 RESID 186 (I): H 8.821 8.821 8.686 0.135 RESID 187 (I): N 123.581 123.581 124.111 -0.530 RESID 187 (I): HA 4.559 4.559 4.497 0.062 RESID 187 (I): C 175.495 175.495 174.589 0.906 RESID 187 (I): CA 60.955 60.955 62.083 -1.128 RESID 187 (I): CB 39.334 39.334 39.788 -0.454 RESID 187 (I): H 8.785 8.785 9.027 -0.242 RESID 188 (W): N 121.352 121.352 121.272 0.080 RESID 188 (W): HA 4.532 4.532 5.027 -0.495 RESID 188 (W): C 173.125 173.125 174.210 -1.085 RESID 188 (W): CA 59.075 59.075 56.716 2.359 RESID 188 (W): CB 31.348 31.348 33.058 -1.710 RESID 188 (W): H 7.691 7.691 7.838 -0.147 RESID 189 (S): N 121.263 121.263 117.140 4.123 RESID 189 (S): HA 4.536 4.536 3.858 0.678 RESID 189 (S): C 171.152 171.152 171.552 -0.400 RESID 189 (S): CA 56.768 56.768 56.294 0.474 RESID 189 (S): CB 65.792 65.792 66.175 -0.383 RESID 189 (S): H 6.981 6.981 7.502 -0.521 RESID 190 (G): N 107.507 107.507 105.177 2.330 RESID 190 (G): C 171.156 171.156 171.850 -0.694 RESID 190 (G): CA 45.040 45.040 45.073 -0.033 RESID 190 (G): H 7.815 7.815 8.283 -0.468 RESID 191 (K): N 119.422 119.422 117.844 1.578 RESID 191 (K): HA 5.649 5.649 5.605 0.044 RESID 191 (K): C 175.758 175.758 174.860 0.898 RESID 191 (K): CA 54.875 54.875 55.258 -0.383 RESID 191 (K): CB 36.761 36.761 36.680 0.081 RESID 191 (K): H 8.293 8.293 8.300 -0.007 RESID 192 (G): N 110.603 110.603 106.412 4.191 RESID 192 (G): C 171.192 171.192 172.592 -1.400 RESID 192 (G): CA 45.379 45.379 45.636 -0.257 RESID 192 (G): H 8.914 8.914 8.371 0.543 RESID 193 (A): N 125.444 125.444 129.721 -4.277 RESID 193 (A): HA 4.685 4.685 4.997 -0.312 RESID 193 (A): C 176.861 176.861 177.531 -0.670 RESID 193 (A): CA 52.205 52.205 51.995 0.210 RESID 193 (A): CB 20.243 20.243 19.442 0.801 RESID 193 (A): H 8.360 8.360 8.512 -0.152 RESID 194 (V): N 122.659 122.659 122.010 0.649 RESID 194 (V): HA 4.220 4.220 4.299 -0.079 RESID 194 (V): C 175.385 175.385 174.339 1.046 RESID 194 (V): CA 61.252 61.252 59.925 1.327 RESID 194 (V): CB 32.846 32.846 34.324 -1.478 RESID 194 (V): H 8.279 8.279 8.709 -0.430 RESID 195 (S): N 122.496 122.496 117.314 5.182 RESID 195 (S): HA 4.769 4.769 4.451 0.318 RESID 195 (S): C 174.298 174.298 173.163 1.135 RESID 195 (S): CA 57.364 57.364 56.677 0.687 RESID 195 (S): CB 64.988 64.988 64.440 0.548 RESID 195 (S): H 9.140 9.140 7.832 1.308 RESID 196 (Q): N 122.315 122.315 120.590 1.725 RESID 196 (Q): HA 4.530 4.530 4.140 0.390 RESID 196 (Q): C 175.370 175.370 174.908 0.462 RESID 196 (Q): CA 56.084 56.084 55.011 1.073 RESID 196 (Q): CB 30.901 30.901 30.261 0.640 RESID 196 (Q): H 8.700 8.700 8.392 0.308 N HA C CA CB H RESID 4 (M): 0.373 -0.016 -0.206 -0.991 -0.097 -0.212 RESID 5 (V): 0.562 0.281 1.282 -0.727 1.037 -0.486 RESID 6 (G): 7.308 ----- -1.390 -0.708 ----- 0.860 RESID 7 (Q): 0.602 ----- -0.090 -1.001 0.383 0.178 RESID 8 (R): 4.876 0.379 0.760 -0.217 2.709 0.088 RESID 9 (E): 2.237 ----- -2.101 -1.171 -0.826 0.172 RESID 12 (P): ----- 0.063 -0.131 0.542 -0.274 ----- RESID 13 (V): -1.207 -0.051 -0.001 0.189 0.536 -0.209 RESID 14 (E): -0.929 -0.174 -0.197 0.227 -0.490 -0.240 RESID 15 (E): ----- 0.026 0.100 -0.030 0.834 ----- RESID 16 (V): -0.784 0.070 -0.090 -0.209 0.275 0.196 RESID 17 (K): -2.729 0.169 -0.975 -0.514 1.183 0.073 RESID 23 (P): ----- -0.118 0.726 0.148 -0.916 ----- RESID 24 (A): -2.680 -0.285 0.695 0.714 0.919 -0.315 RESID 25 (E): -0.251 0.197 -0.830 -2.330 -0.567 -0.634 RESID 29 (P): ----- -0.095 ----- 0.039 1.663 ----- RESID 30 (V): 1.185 ----- ----- 1.474 -0.141 0.584 RESID 31 (P): ----- ----- 0.671 ----- ----- ----- RESID 32 (T): 0.493 -0.049 -0.134 0.018 0.422 -0.077 RESID 33 (V): 2.921 ----- 0.532 -0.218 0.811 -0.407 RESID 34 (P): ----- -0.161 1.058 0.190 -0.191 ----- RESID 35 (S): -1.112 -0.193 1.059 -0.188 -0.954 -0.038 RESID 36 (V): -3.434 ----- -0.202 -0.259 1.061 -0.153 RESID 37 (P): ----- -0.109 0.862 0.704 -0.041 ----- RESID 38 (T): -2.052 -0.124 -0.190 -0.627 0.894 -0.067 RESID 39 (I): -2.432 0.029 -0.205 0.607 0.171 -0.361 RESID 43 (P): ----- 0.175 -0.389 -0.074 0.321 ----- RESID 44 (G): -4.027 ----- -0.644 0.293 ----- 0.065 RESID 45 (P): ----- -0.119 0.204 0.339 -0.484 ----- RESID 46 (I): -2.812 0.231 -1.383 -2.242 0.383 -0.099 RESID 47 (E): 3.869 0.088 0.205 0.183 1.834 0.037 RESID 48 (H): -4.465 0.083 -1.360 -0.641 -2.211 0.286 RESID 49 (E): 2.428 0.244 0.271 -0.360 -0.148 0.844 RESID 50 (D): 0.375 -0.153 0.057 0.440 0.117 0.051 RESID 51 (Q): 0.005 ----- -0.001 -1.736 0.254 -0.080 RESID 52 (T): 6.265 0.123 0.672 -0.859 0.697 0.537 RESID 53 (A): 2.256 -0.105 -0.324 -0.378 -0.769 -0.159 RESID 57 (P): ----- -0.181 0.616 0.565 -0.256 ----- RESID 58 (H): 1.480 -0.205 -0.531 -0.262 -2.044 0.298 RESID 59 (I): 2.258 -0.187 -0.861 0.234 -0.243 -0.252 RESID 60 (R): 2.443 -0.215 -0.605 -0.977 0.280 -0.196 RESID 61 (H): 2.237 -0.051 0.133 -0.894 -2.114 -0.037 RESID 62 (Y): -1.245 -0.017 0.928 2.594 -1.960 -0.183 RESID 63 (D): -1.243 0.460 0.989 -1.573 -0.806 0.420 RESID 64 (W): -0.962 0.167 0.944 -0.693 0.576 -0.669 RESID 65 (N): 0.560 -0.228 -0.426 1.619 1.426 0.468 RESID 66 (G): -0.321 ----- 1.025 1.346 ----- 0.448 RESID 67 (A): -3.846 0.119 0.643 -0.045 1.014 -0.790 RESID 68 (M): -3.951 -0.017 -0.730 -0.230 0.560 -0.015 RESID 69 (Q): 0.095 -0.037 -0.502 0.754 -0.973 0.724 RESID 70 (P): ----- 0.069 1.024 -0.011 -0.156 ----- RESID 71 (M): -1.300 -0.255 -1.112 0.713 1.126 -1.239 RESID 72 (V): -2.595 -0.140 -1.145 0.309 0.406 -0.542 RESID 73 (S): -1.384 -0.227 1.759 1.152 -0.353 -0.339 RESID 74 (K): 1.766 -0.156 -0.565 0.476 -0.213 0.134 RESID 75 (M): 2.838 -0.642 -0.337 0.928 0.770 -0.128 RESID 76 (L): -2.385 -0.450 0.468 1.903 -0.217 0.157 RESID 77 (G): -1.850 ----- 0.206 0.129 ----- -0.073 RESID 78 (A): 0.990 -0.236 1.105 0.918 -1.781 0.144 RESID 79 (D): 1.642 -0.168 0.939 0.775 -0.714 -0.241 RESID 80 (G): -2.561 ----- 1.298 0.364 ----- 0.450 RESID 81 (V): 1.895 -1.028 0.169 2.423 -2.445 0.182 RESID 82 (T): 0.610 -0.131 1.246 0.571 -1.560 -0.117 RESID 83 (A): 3.566 0.259 0.007 -0.264 0.014 0.200 RESID 84 (G): -0.374 ----- 0.960 0.533 ----- -0.140 RESID 85 (S): -0.138 0.286 -1.492 2.154 0.037 -0.054 RESID 86 (V): -0.002 0.648 1.814 1.339 0.058 1.193 RESID 87 (L): -0.209 0.384 -0.393 0.868 5.009 0.390 RESID 88 (L): -1.418 0.097 -1.847 -0.017 2.588 0.241 RESID 89 (V): 5.323 -0.042 0.032 0.485 0.114 0.968 RESID 90 (D): -0.241 0.072 -0.751 -0.197 -0.310 -0.613 RESID 91 (S): -1.027 0.059 -0.853 -0.877 0.419 -0.682 RESID 92 (V): -1.064 -0.108 0.390 -0.405 0.170 -0.952 RESID 93 (N): 3.877 -0.012 0.645 -0.111 -0.165 -0.233 RESID 94 (N): 3.224 -0.074 -0.803 0.707 -0.723 0.297 RESID 95 (R): 4.155 0.069 0.028 -0.876 -1.692 0.300 RESID 96 (T): -4.209 0.733 -0.301 -0.521 1.552 0.267 RESID 97 (N): -3.321 0.077 0.356 -1.099 -1.538 -0.335 RESID 98 (G): 1.831 ----- -0.720 1.514 ----- 0.903 RESID 99 (S): 0.635 -0.975 -1.021 0.665 -1.100 0.147 RESID 100 (L): 0.898 -0.245 -0.923 1.573 -0.121 -0.895 RESID 101 (N): 0.728 0.172 -0.170 -0.051 -1.109 0.354 RESID 102 (A): 3.339 -0.132 0.986 -0.104 -0.474 0.341 RESID 103 (A): 4.385 0.155 1.420 1.298 -0.920 0.240 RESID 104 (E): -0.748 0.089 1.603 -0.257 0.733 -0.106 RESID 105 (A): 2.084 -0.548 -1.228 0.570 -1.479 -0.414 RESID 106 (T): -0.495 -0.266 -0.577 0.109 0.180 -0.070 RESID 107 (E): 0.152 -0.015 -0.089 -0.143 -0.042 0.117 RESID 108 (T): -1.307 -0.165 -0.681 1.278 -0.188 0.117 RESID 109 (L): 2.803 0.155 -0.903 -0.266 0.020 -0.780 RESID 110 (R): -0.513 -0.155 -0.223 1.052 0.383 0.537 RESID 111 (N): -0.852 -0.093 0.166 0.237 -0.522 0.154 RESID 112 (A): -0.459 0.051 0.101 -0.276 -1.264 -0.023 RESID 113 (L): -0.951 -0.047 -1.602 -0.879 2.925 -0.805 RESID 114 (A): 0.383 0.307 0.119 -0.639 0.390 0.171 RESID 115 (N): 0.558 0.063 -0.941 -1.053 0.245 0.251 RESID 116 (N): 0.201 -0.113 0.094 1.308 0.438 0.459 RESID 117 (G): -0.936 ----- -0.550 -0.308 ----- 0.535 RESID 118 (K): 0.447 -0.177 -0.484 0.400 0.009 -0.350 RESID 119 (F): -5.531 -0.217 0.065 -0.255 2.266 0.501 RESID 120 (T): -0.132 -0.218 0.263 0.401 0.404 -0.470 RESID 121 (L): -1.103 0.427 1.385 0.227 -0.883 0.383 RESID 122 (V): 3.120 -0.356 2.000 1.850 -1.393 0.091 RESID 123 (S): 7.236 -0.205 -1.033 1.878 -0.005 0.878 RESID 124 (A): -0.699 -0.195 1.569 0.886 -0.399 0.233 RESID 125 (Q): 0.885 0.062 0.867 0.749 -0.119 -0.256 RESID 126 (Q): 2.580 -0.282 1.401 0.689 -0.812 -0.039 RESID 127 (L): -2.518 -0.018 -0.208 -1.011 -0.257 -0.541 RESID 128 (S): 0.633 ----- 0.406 0.649 -0.252 0.144 RESID 129 (M): -0.267 0.128 -0.171 -0.025 0.224 0.375 RESID 130 (A): 0.448 0.314 0.630 -0.426 1.302 -0.826 RESID 131 (K): -1.278 -0.115 -0.968 1.001 0.427 0.262 RESID 132 (Q): 0.205 -0.086 1.231 0.647 0.226 0.098 RESID 133 (Q): 1.937 0.027 -0.625 0.075 -0.414 -0.046 RESID 134 (L): 2.950 0.052 -1.014 -0.967 -0.103 -0.344 RESID 135 (G): 2.626 ----- 0.180 1.274 ----- -0.055 RESID 136 (L): -1.460 0.188 0.311 -1.577 0.096 0.105 RESID 137 (S): 6.507 -0.145 1.732 0.537 -1.365 0.316 RESID 138 (P): ----- -0.079 0.487 0.536 -0.167 ----- RESID 139 (Q): -2.284 0.014 -0.228 -1.132 -0.548 0.043 RESID 140 (D): 1.741 0.190 0.113 -1.091 0.360 -0.028 RESID 141 (S): 7.223 0.393 -0.418 -1.973 1.330 0.981 RESID 142 (L): -0.257 -0.072 -1.001 -1.372 -0.729 -0.036 RESID 143 (G): 2.206 ----- 0.313 0.041 ----- -0.319 RESID 144 (T): -0.883 -0.214 1.129 0.540 -1.060 0.125 RESID 145 (R): -0.617 -0.188 -1.184 0.295 0.151 -0.159 RESID 146 (S): -1.033 -0.161 1.108 0.190 -0.167 -0.292 RESID 147 (K): 0.429 0.038 -0.794 -0.353 -0.121 -0.438 RESID 148 (A): -1.844 -0.125 -0.017 0.340 0.879 -0.408 RESID 149 (I): -2.250 -0.087 -0.594 -0.475 -0.168 -0.472 RESID 150 (G): -1.563 ----- 0.835 0.027 ----- -0.726 RESID 151 (I): -0.372 -0.019 -0.495 0.195 -0.613 0.280 RESID 152 (A): -1.129 -0.075 0.181 -0.321 1.044 -0.152 RESID 153 (R): 1.012 -0.063 1.013 0.947 -0.454 0.322 RESID 154 (N): 2.639 -0.114 0.941 1.764 0.892 -0.274 RESID 155 (V): -6.931 0.403 -0.529 -0.980 -1.143 0.138 RESID 156 (G): 1.864 ----- 1.106 0.842 ----- -0.216 RESID 157 (A): -1.234 -0.491 0.700 1.049 -1.458 0.198 RESID 158 (H): 2.911 -0.442 0.014 -1.549 -0.739 -0.384 RESID 159 (Y): 0.529 0.920 0.071 -1.674 2.110 -0.177 RESID 160 (V): 1.775 -0.063 -1.120 0.200 -0.829 -0.126 RESID 161 (L): -1.265 0.257 -0.005 -0.221 2.538 -0.264 RESID 162 (Y): 0.419 -0.108 0.021 -1.413 2.605 -0.263 RESID 163 (S): -2.448 0.153 0.063 1.990 2.182 0.342 RESID 164 (S): -1.147 0.192 -0.383 -1.026 0.127 0.843 RESID 165 (A): 4.845 -0.108 -1.479 -1.817 -2.214 0.938 RESID 166 (S): -1.322 -0.392 -1.324 0.258 0.039 0.438 RESID 167 (G): -1.486 ----- 0.244 -0.968 ----- -0.420 RESID 168 (N): 4.705 -0.473 2.294 0.973 -1.387 0.694 RESID 169 (V): 0.347 -0.231 -1.010 -0.721 -0.440 0.310 RESID 170 (N): 2.440 0.254 1.631 -0.070 0.383 0.374 RESID 171 (A): -0.012 0.256 -2.020 1.439 -1.793 0.561 RESID 172 (P): ----- -0.374 -0.931 2.077 -0.500 ----- RESID 173 (T): -1.239 0.080 -0.091 -0.888 1.485 -0.198 RESID 174 (L): -1.498 -0.085 -1.118 -0.489 2.123 0.062 RESID 175 (Q): -3.307 0.541 0.013 -1.387 2.726 0.295 RESID 176 (M): -1.375 -0.020 -0.335 0.550 1.391 -0.417 RESID 177 (Q): -2.264 0.378 -0.151 -0.566 0.868 0.096 RESID 178 (L): -3.972 -0.160 -1.064 -0.254 1.750 -0.197 RESID 179 (M): 1.906 -0.023 0.843 -0.360 3.023 1.213 RESID 180 (L): 1.850 0.585 1.185 -0.842 1.597 0.013 RESID 181 (V): 5.617 -0.550 -0.465 2.933 -0.583 0.029 RESID 182 (Q): -2.528 0.009 -0.691 0.681 0.447 0.438 RESID 183 (T): -5.089 0.185 0.934 -1.614 0.317 -0.805 RESID 184 (G): -1.207 ----- -0.027 0.758 ----- 0.312 RESID 185 (E): 0.319 -0.354 0.321 1.673 -0.650 -0.049 RESID 186 (I): 0.777 0.100 0.339 -0.259 -0.989 0.135 RESID 187 (I): -0.530 0.062 0.906 -1.128 -0.454 -0.242 RESID 188 (W): 0.080 -0.495 -1.085 2.359 -1.710 -0.147 RESID 189 (S): 4.123 0.678 -0.400 0.474 -0.383 -0.521 RESID 190 (G): 2.330 ----- -0.694 -0.033 ----- -0.468 RESID 191 (K): 1.578 0.044 0.898 -0.383 0.081 -0.007 RESID 192 (G): 4.191 ----- -1.400 -0.257 ----- 0.543 RESID 193 (A): -4.277 -0.312 -0.670 0.210 0.801 -0.152 RESID 194 (V): 0.649 -0.079 1.046 1.327 -1.478 -0.430 RESID 195 (S): 5.182 0.318 1.135 0.687 0.548 1.308 RESID 196 (Q): 1.725 0.390 0.462 1.073 0.640 0.308 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 164 Average Difference: -0.296 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 186 Average Difference: -0.004 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 176 Average Difference: -0.019 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 177 Average Difference: -0.110 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 161 Average Difference: -0.061 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 164 Average Difference: -0.025 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.753 -0.079 RESID 3 (H): C 173.984 173.984 175.160 -1.176 RESID 3 (H): CA 55.399 55.399 54.524 0.875 RESID 3 (H): CB 29.078 29.078 28.944 0.134 RESID 4 (M): N 122.806 122.806 122.527 0.279 RESID 4 (M): HA 4.485 4.485 4.431 0.054 RESID 4 (M): C 175.849 175.849 176.974 -1.125 RESID 4 (M): CA 55.353 55.353 54.875 0.478 RESID 4 (M): CB 33.158 33.158 32.247 0.911 RESID 4 (M): H 8.424 8.424 8.777 -0.353 RESID 5 (V): N 122.038 122.038 122.779 -0.741 RESID 5 (V): HA 4.075 4.075 3.590 0.485 RESID 5 (V): C 176.576 176.576 175.706 0.870 RESID 5 (V): CA 62.630 62.630 63.182 -0.552 RESID 5 (V): CB 32.769 32.769 31.533 1.236 RESID 5 (V): H 8.226 8.226 8.947 -0.721 RESID 6 (G): N 112.836 112.836 105.291 7.545 RESID 6 (G): C 173.893 173.893 173.729 0.164 RESID 6 (G): CA 45.246 45.246 44.452 0.794 RESID 6 (G): H 8.502 8.502 7.582 0.920 RESID 7 (Q): N 119.793 119.793 120.259 -0.466 RESID 7 (Q): C 175.757 175.757 174.611 1.146 RESID 7 (Q): CA 55.645 55.645 56.811 -1.166 RESID 7 (Q): CB 29.790 29.790 28.215 1.575 RESID 7 (Q): H 8.116 8.116 8.147 -0.031 RESID 8 (R): N 122.587 122.587 122.598 -0.011 RESID 8 (R): HA 4.313 4.313 4.099 0.214 RESID 8 (R): C 175.932 175.932 174.901 1.031 RESID 8 (R): CA 56.069 56.069 56.447 -0.378 RESID 8 (R): CB 30.942 30.942 30.414 0.528 RESID 8 (R): H 8.398 8.398 8.463 -0.065 RESID 9 (E): N 123.302 123.302 121.289 2.013 RESID 9 (E): C 174.195 174.195 176.230 -2.035 RESID 9 (E): CA 54.026 54.026 54.933 -0.907 RESID 9 (E): CB 29.231 29.231 30.071 -0.840 RESID 9 (E): H 8.391 8.391 8.480 -0.089 RESID 12 (P): HA 4.419 4.419 4.540 -0.121 RESID 12 (P): C 176.901 176.901 175.533 1.368 RESID 12 (P): CA 63.035 63.035 62.955 0.080 RESID 12 (P): CB 32.013 32.013 32.154 -0.141 RESID 13 (V): N 120.126 120.126 121.349 -1.223 RESID 13 (V): HA 4.045 4.045 4.346 -0.301 RESID 13 (V): C 176.109 176.109 176.070 0.039 RESID 13 (V): CA 62.376 62.376 60.102 2.274 RESID 13 (V): CB 32.756 32.756 33.376 -0.620 RESID 13 (V): H 8.122 8.122 7.753 0.369 RESID 14 (E): N 124.120 124.120 121.331 2.789 RESID 14 (E): HA 4.318 4.318 4.250 0.068 RESID 14 (E): C 175.866 175.866 176.477 -0.611 RESID 14 (E): CA 55.975 55.975 57.834 -1.859 RESID 14 (E): CB 29.928 29.928 30.208 -0.280 RESID 14 (E): H 8.363 8.363 8.511 -0.148 RESID 15 (E): HA 4.306 4.306 4.445 -0.139 RESID 15 (E): C 175.899 175.899 174.407 1.492 RESID 15 (E): CA 56.101 56.101 56.245 -0.144 RESID 15 (E): CB 29.999 29.999 30.767 -0.768 RESID 16 (V): N 122.468 122.468 127.949 -5.481 RESID 16 (V): HA 4.057 4.057 4.212 -0.154 RESID 16 (V): C 175.740 175.740 175.972 -0.232 RESID 16 (V): CA 62.320 62.320 62.017 0.303 RESID 16 (V): CB 32.687 32.687 32.096 0.591 RESID 16 (V): H 8.176 8.176 8.577 -0.401 RESID 17 (K): N 126.968 126.968 127.062 -0.094 RESID 17 (K): HA 4.597 4.597 4.297 0.300 RESID 17 (K): C 174.199 174.199 175.805 -1.606 RESID 17 (K): CA 53.895 53.895 57.698 -3.803 RESID 17 (K): CB 32.620 32.620 30.914 1.706 RESID 17 (K): H 8.369 8.369 8.640 -0.271 RESID 23 (P): HA 4.382 4.382 4.378 0.004 RESID 23 (P): C 176.407 176.407 176.538 -0.131 RESID 23 (P): CA 63.038 63.038 62.550 0.488 RESID 23 (P): CB 32.117 32.117 32.491 -0.374 RESID 24 (A): N 124.440 124.440 125.182 -0.742 RESID 24 (A): HA 4.278 4.278 4.205 0.073 RESID 24 (A): C 177.471 177.471 177.429 0.042 RESID 24 (A): CA 52.324 52.324 52.844 -0.520 RESID 24 (A): CB 19.340 19.340 18.136 1.204 RESID 24 (A): H 8.345 8.345 8.331 0.014 RESID 25 (E): N 120.662 120.662 124.044 -3.382 RESID 25 (E): HA 4.612 4.612 4.424 0.188 RESID 25 (E): C 174.313 174.313 176.517 -2.204 RESID 25 (E): CA 53.742 53.742 57.385 -3.643 RESID 25 (E): CB 29.088 29.088 28.427 0.661 RESID 25 (E): H 8.219 8.219 8.188 0.031 RESID 29 (P): HA 4.419 4.419 4.696 -0.277 RESID 29 (P): CA 62.995 62.995 62.315 0.680 RESID 29 (P): CB 32.062 32.062 31.392 0.670 RESID 30 (V): N 121.551 121.551 122.654 -1.103 RESID 30 (V): CA 59.806 59.806 60.657 -0.851 RESID 30 (V): CB 32.511 32.511 32.052 0.459 RESID 30 (V): H 8.161 8.161 7.209 0.952 RESID 31 (P): C 176.894 176.894 176.269 0.625 RESID 32 (T): N 115.226 115.226 116.745 -1.519 RESID 32 (T): HA 4.276 4.276 4.317 -0.041 RESID 32 (T): C 174.345 174.345 174.623 -0.278 RESID 32 (T): CA 61.925 61.925 61.681 0.244 RESID 32 (T): CB 69.930 69.930 69.363 0.567 RESID 32 (T): H 8.184 8.184 7.906 0.278 RESID 33 (V): N 123.624 123.624 125.570 -1.946 RESID 33 (V): C 174.291 174.291 174.636 -0.345 RESID 33 (V): CA 59.600 59.600 60.594 -0.994 RESID 33 (V): CB 32.697 32.697 31.725 0.972 RESID 33 (V): H 8.097 8.097 8.205 -0.108 RESID 34 (P): HA 4.425 4.425 4.364 0.061 RESID 34 (P): C 176.745 176.745 175.932 0.813 RESID 34 (P): CA 63.203 63.203 63.415 -0.212 RESID 34 (P): CB 32.217 32.217 32.343 -0.126 RESID 35 (S): N 116.407 116.407 117.519 -1.112 RESID 35 (S): HA 4.427 4.427 4.608 -0.181 RESID 35 (S): C 174.178 174.178 173.610 0.568 RESID 35 (S): CA 58.196 58.196 57.713 0.483 RESID 35 (S): CB 63.911 63.911 65.427 -1.516 RESID 35 (S): H 8.316 8.316 8.288 0.028 RESID 36 (V): N 122.591 122.591 125.457 -2.866 RESID 36 (V): C 174.385 174.385 174.963 -0.578 RESID 36 (V): CA 59.656 59.656 60.972 -1.316 RESID 36 (V): CB 32.719 32.719 32.511 0.208 RESID 36 (V): H 8.047 8.047 8.305 -0.258 RESID 37 (P): HA 4.421 4.421 4.555 -0.134 RESID 37 (P): C 176.894 176.894 176.063 0.831 RESID 37 (P): CA 63.203 63.203 62.653 0.550 RESID 37 (P): CB 32.217 32.217 32.445 -0.228 RESID 38 (T): N 115.193 115.193 115.519 -0.326 RESID 38 (T): HA 4.273 4.273 4.352 -0.079 RESID 38 (T): C 174.267 174.267 174.445 -0.178 RESID 38 (T): CA 61.924 61.924 61.876 0.048 RESID 38 (T): CB 69.928 69.928 69.351 0.577 RESID 38 (T): H 8.185 8.185 8.167 0.018 RESID 39 (I): N 124.643 124.643 128.750 -4.107 RESID 39 (I): HA 4.488 4.488 4.323 0.165 RESID 39 (I): C 174.378 174.378 175.229 -0.851 RESID 39 (I): CA 58.549 58.549 59.323 -0.774 RESID 39 (I): CB 38.787 38.787 38.451 0.336 RESID 39 (I): H 8.105 8.105 8.406 -0.301 RESID 43 (P): HA 4.436 4.436 4.385 0.051 RESID 43 (P): C 177.013 177.013 176.319 0.694 RESID 43 (P): CA 63.271 63.271 63.202 0.070 RESID 43 (P): CB 32.178 32.178 31.737 0.441 RESID 44 (G): N 109.111 109.111 111.349 -2.238 RESID 44 (G): C 171.702 171.702 172.675 -0.973 RESID 44 (G): CA 44.517 44.517 43.629 0.888 RESID 44 (G): H 8.193 8.193 8.267 -0.074 RESID 45 (P): HA 4.424 4.424 4.600 -0.176 RESID 45 (P): C 176.988 176.988 176.906 0.082 RESID 45 (P): CA 63.072 63.072 62.658 0.414 RESID 45 (P): CB 32.063 32.063 32.948 -0.885 RESID 46 (I): N 120.850 120.850 119.828 1.022 RESID 46 (I): HA 4.097 4.097 3.803 0.294 RESID 46 (I): C 176.217 176.217 176.185 0.032 RESID 46 (I): CA 61.129 61.129 62.718 -1.589 RESID 46 (I): CB 38.700 38.700 37.743 0.957 RESID 46 (I): H 8.165 8.165 8.295 -0.130 RESID 47 (E): N 124.520 124.520 119.945 4.575 RESID 47 (E): HA 4.288 4.288 4.142 0.146 RESID 47 (E): C 175.841 175.841 175.585 0.256 RESID 47 (E): CA 56.080 56.080 57.510 -1.430 RESID 47 (E): CB 29.777 29.777 27.935 1.842 RESID 47 (E): H 8.356 8.356 8.659 -0.303 RESID 48 (H): N 119.469 119.469 118.048 1.421 RESID 48 (H): HA 4.673 4.673 4.836 -0.163 RESID 48 (H): C 174.208 174.208 174.462 -0.254 RESID 48 (H): CA 55.247 55.247 56.111 -0.864 RESID 48 (H): CB 29.080 29.080 31.621 -2.541 RESID 48 (H): H 8.490 8.490 8.339 0.151 RESID 49 (E): N 122.320 122.320 121.683 0.637 RESID 49 (E): HA 4.313 4.313 4.200 0.113 RESID 49 (E): C 175.778 175.778 175.171 0.607 RESID 49 (E): CA 56.281 56.281 56.267 0.014 RESID 49 (E): CB 29.736 29.736 30.716 -0.980 RESID 49 (E): H 8.494 8.494 7.954 0.540 RESID 50 (D): N 121.363 121.363 119.698 1.665 RESID 50 (D): HA 4.598 4.598 4.329 0.269 RESID 50 (D): C 176.075 176.075 176.275 -0.200 RESID 50 (D): CA 54.220 54.220 54.467 -0.246 RESID 50 (D): CB 40.686 40.686 40.241 0.445 RESID 50 (D): H 8.504 8.504 8.314 0.190 RESID 51 (Q): N 120.912 120.912 119.404 1.508 RESID 51 (Q): C 176.088 176.088 176.187 -0.099 RESID 51 (Q): CA 55.993 55.993 57.589 -1.595 RESID 51 (Q): CB 29.448 29.448 29.634 -0.186 RESID 51 (Q): H 8.378 8.378 8.445 -0.067 RESID 52 (T): N 115.165 115.165 109.739 5.426 RESID 52 (T): HA 4.272 4.272 4.501 -0.229 RESID 52 (T): C 173.951 173.951 173.127 0.824 RESID 52 (T): CA 61.933 61.933 61.628 0.305 RESID 52 (T): CB 69.862 69.862 70.128 -0.266 RESID 52 (T): H 8.185 8.185 7.727 0.458 RESID 53 (A): N 127.799 127.799 127.037 0.762 RESID 53 (A): HA 4.571 4.571 4.699 -0.128 RESID 53 (A): C 174.813 174.813 175.577 -0.764 RESID 53 (A): CA 50.362 50.362 50.972 -0.610 RESID 53 (A): CB 18.247 18.247 18.887 -0.640 RESID 53 (A): H 8.164 8.164 8.307 -0.143 RESID 57 (P): HA 4.366 4.366 4.425 -0.059 RESID 57 (P): C 176.585 176.585 175.990 0.595 RESID 57 (P): CA 62.976 62.976 62.365 0.611 RESID 57 (P): CB 32.120 32.120 32.621 -0.501 RESID 58 (H): N 118.990 118.990 116.207 2.783 RESID 58 (H): HA 4.674 4.674 4.792 -0.118 RESID 58 (H): C 173.957 173.957 174.981 -1.024 RESID 58 (H): CA 55.075 55.075 55.650 -0.575 RESID 58 (H): CB 29.079 29.079 31.260 -2.181 RESID 58 (H): H 8.486 8.486 8.521 -0.035 RESID 59 (I): N 123.937 123.937 121.215 2.722 RESID 59 (I): HA 4.068 4.068 4.361 -0.293 RESID 59 (I): C 175.517 175.517 176.475 -0.958 RESID 59 (I): CA 60.640 60.640 60.658 -0.018 RESID 59 (I): CB 38.691 38.691 38.724 -0.033 RESID 59 (I): H 8.187 8.187 8.614 -0.427 RESID 60 (R): N 125.434 125.434 123.002 2.432 RESID 60 (R): HA 4.205 4.205 4.465 -0.260 RESID 60 (R): C 174.903 174.903 175.423 -0.520 RESID 60 (R): CA 55.609 55.609 56.309 -0.701 RESID 60 (R): CB 31.425 31.425 31.180 0.245 RESID 60 (R): H 8.303 8.303 8.558 -0.255 RESID 61 (H): N 119.416 119.416 117.499 1.917 RESID 61 (H): HA 4.872 4.872 4.902 -0.030 RESID 61 (H): C 173.552 173.552 173.412 0.140 RESID 61 (H): CA 54.172 54.172 55.051 -0.879 RESID 61 (H): CB 30.510 30.510 32.563 -2.053 RESID 61 (H): H 8.535 8.535 8.468 0.067 RESID 62 (Y): N 120.068 120.068 121.718 -1.650 RESID 62 (Y): HA 4.477 4.477 4.528 -0.051 RESID 62 (Y): C 175.754 175.754 174.697 1.057 RESID 62 (Y): CA 57.322 57.322 55.115 2.207 RESID 62 (Y): CB 38.989 38.989 41.130 -2.141 RESID 62 (Y): H 8.689 8.689 8.954 -0.265 RESID 63 (D): N 121.402 121.402 122.495 -1.093 RESID 63 (D): HA 5.013 5.013 4.571 0.442 RESID 63 (D): C 177.664 177.664 176.634 1.030 RESID 63 (D): CA 51.243 51.243 52.642 -1.399 RESID 63 (D): CB 38.148 38.148 38.913 -0.766 RESID 63 (D): H 8.625 8.625 8.233 0.392 RESID 64 (W): N 124.289 124.289 125.278 -0.989 RESID 64 (W): HA 4.407 4.407 4.258 0.149 RESID 64 (W): C 179.011 179.011 177.868 1.143 RESID 64 (W): CA 60.455 60.455 61.033 -0.578 RESID 64 (W): CB 29.994 29.994 29.377 0.617 RESID 64 (W): H 7.801 7.801 8.285 -0.484 RESID 65 (N): N 117.954 117.954 117.360 0.594 RESID 65 (N): HA 4.211 4.211 4.450 -0.239 RESID 65 (N): C 177.015 177.015 177.323 -0.308 RESID 65 (N): CA 57.907 57.907 56.173 1.734 RESID 65 (N): CB 39.560 39.560 37.989 1.571 RESID 65 (N): H 9.399 9.399 8.906 0.493 RESID 66 (G): N 106.308 106.308 106.665 -0.357 RESID 66 (G): C 175.349 175.349 174.311 1.038 RESID 66 (G): CA 47.020 47.020 45.715 1.305 RESID 66 (G): H 8.333 8.333 7.850 0.483 RESID 67 (A): N 119.330 119.330 123.153 -3.823 RESID 67 (A): HA 4.547 4.547 4.420 0.127 RESID 67 (A): C 179.562 179.562 178.899 0.663 RESID 67 (A): CA 53.422 53.422 53.496 -0.074 RESID 67 (A): CB 20.778 20.778 19.755 1.023 RESID 67 (A): H 7.123 7.123 7.894 -0.771 RESID 68 (M): N 114.685 114.685 118.603 -3.918 RESID 68 (M): HA 4.018 4.018 4.307 -0.289 RESID 68 (M): C 177.663 177.663 178.842 -1.179 RESID 68 (M): CA 59.740 59.740 59.189 0.551 RESID 68 (M): CB 33.145 33.145 32.841 0.304 RESID 68 (M): H 8.717 8.717 8.722 -0.005 RESID 69 (Q): N 118.509 118.509 118.253 0.256 RESID 69 (Q): HA 4.032 4.032 4.077 -0.045 RESID 69 (Q): C 175.803 175.803 176.284 -0.481 RESID 69 (Q): CA 61.868 61.868 61.006 0.862 RESID 69 (Q): CB 25.159 25.159 26.036 -0.877 RESID 69 (Q): H 8.711 8.711 8.013 0.698 RESID 70 (P): HA 4.408 4.408 4.343 0.065 RESID 70 (P): C 179.663 179.663 178.323 1.340 RESID 70 (P): CA 65.622 65.622 65.638 -0.016 RESID 70 (P): CB 31.139 31.139 31.259 -0.120 RESID 71 (M): N 116.081 116.081 116.601 -0.520 RESID 71 (M): HA 4.158 4.158 4.464 -0.306 RESID 71 (M): C 177.129 177.129 178.036 -0.907 RESID 71 (M): CA 59.926 59.926 58.872 1.054 RESID 71 (M): CB 34.221 34.221 33.277 0.944 RESID 71 (M): H 6.676 6.676 7.942 -1.266 RESID 72 (V): N 118.411 118.411 120.783 -2.372 RESID 72 (V): HA 3.293 3.293 3.496 -0.203 RESID 72 (V): C 177.179 177.179 178.560 -1.381 RESID 72 (V): CA 66.777 66.777 65.916 0.861 RESID 72 (V): CB 31.349 31.349 30.350 0.999 RESID 72 (V): H 8.362 8.362 8.917 -0.555 RESID 73 (S): N 112.325 112.325 114.221 -1.896 RESID 73 (S): HA 4.007 4.007 4.103 -0.096 RESID 73 (S): C 177.098 177.098 175.182 1.916 RESID 73 (S): CA 62.030 62.030 61.472 0.558 RESID 73 (S): CB 62.717 62.717 63.235 -0.518 RESID 73 (S): H 7.751 7.751 8.197 -0.446 RESID 74 (K): N 120.769 120.769 118.621 2.148 RESID 74 (K): HA 4.012 4.012 4.192 -0.180 RESID 74 (K): C 178.827 178.827 179.037 -0.210 RESID 74 (K): CA 58.879 58.879 58.336 0.543 RESID 74 (K): CB 32.532 32.532 32.731 -0.199 RESID 74 (K): H 7.402 7.402 7.083 0.319 RESID 75 (M): N 122.438 122.438 119.900 2.538 RESID 75 (M): HA 1.930 1.930 2.623 -0.693 RESID 75 (M): C 177.036 177.036 177.184 -0.148 RESID 75 (M): CA 58.624 58.624 57.761 0.863 RESID 75 (M): CB 32.344 32.344 31.597 0.747 RESID 75 (M): H 7.737 7.737 7.925 -0.188 RESID 76 (L): N 114.339 114.339 117.337 -2.998 RESID 76 (L): HA 3.737 3.737 4.225 -0.488 RESID 76 (L): C 177.596 177.596 176.793 0.803 RESID 76 (L): CA 56.513 56.513 54.575 1.938 RESID 76 (L): CB 41.591 41.591 41.742 -0.151 RESID 76 (L): H 7.497 7.497 7.414 0.083 RESID 77 (G): N 104.177 104.177 105.823 -1.646 RESID 77 (G): C 174.095 174.095 173.862 0.233 RESID 77 (G): CA 44.540 44.540 44.432 0.108 RESID 77 (G): H 7.297 7.297 7.446 -0.149 RESID 78 (A): N 124.611 124.611 123.710 0.901 RESID 78 (A): HA 4.325 4.325 4.624 -0.299 RESID 78 (A): C 177.664 177.664 176.803 0.861 RESID 78 (A): CA 52.321 52.321 51.565 0.756 RESID 78 (A): CB 19.084 19.084 20.833 -1.749 RESID 78 (A): H 7.285 7.285 7.152 0.133 RESID 79 (D): N 121.546 121.546 120.788 0.758 RESID 79 (D): HA 4.427 4.427 4.697 -0.270 RESID 79 (D): C 177.171 177.171 175.985 1.186 RESID 79 (D): CA 55.605 55.605 55.452 0.153 RESID 79 (D): CB 40.492 40.492 40.874 -0.383 RESID 79 (D): H 8.538 8.538 8.743 -0.205 RESID 80 (G): N 109.725 109.725 110.491 -0.766 RESID 80 (G): C 174.559 174.559 173.474 1.085 RESID 80 (G): CA 45.405 45.405 45.116 0.289 RESID 80 (G): H 8.610 8.610 8.256 0.354 RESID 81 (V): N 122.083 122.083 121.162 0.921 RESID 81 (V): HA 3.800 3.800 4.833 -1.033 RESID 81 (V): C 175.283 175.283 174.708 0.575 RESID 81 (V): CA 63.250 63.250 60.635 2.615 RESID 81 (V): CB 31.402 31.402 33.126 -1.724 RESID 81 (V): H 7.489 7.489 7.415 0.074 RESID 82 (T): N 122.356 122.356 119.949 2.407 RESID 82 (T): HA 4.396 4.396 4.525 -0.129 RESID 82 (T): C 174.325 174.325 173.287 1.038 RESID 82 (T): CA 61.072 61.072 61.130 -0.058 RESID 82 (T): CB 70.156 70.156 71.633 -1.477 RESID 82 (T): H 7.864 7.864 7.971 -0.107 RESID 83 (A): N 130.021 130.021 126.595 3.426 RESID 83 (A): HA 3.973 3.973 3.684 0.289 RESID 83 (A): C 177.978 177.978 177.811 0.167 RESID 83 (A): CA 52.948 52.948 53.346 -0.398 RESID 83 (A): CB 18.468 18.468 18.322 0.146 RESID 83 (A): H 8.729 8.729 8.592 0.137 RESID 84 (G): N 110.093 110.093 111.294 -1.201 RESID 84 (G): C 174.787 174.787 173.873 0.914 RESID 84 (G): CA 45.210 45.210 44.613 0.597 RESID 84 (G): H 8.675 8.675 8.829 -0.154 RESID 85 (S): N 115.189 115.189 115.392 -0.203 RESID 85 (S): HA 4.569 4.569 4.313 0.256 RESID 85 (S): C 172.491 172.491 173.857 -1.366 RESID 85 (S): CA 59.099 59.099 57.313 1.786 RESID 85 (S): CB 65.399 65.399 65.532 -0.133 RESID 85 (S): H 7.452 7.452 7.464 -0.012 RESID 86 (V): N 124.331 124.331 124.261 0.070 RESID 86 (V): HA 4.879 4.879 4.386 0.493 RESID 86 (V): C 176.013 176.013 174.278 1.735 RESID 86 (V): CA 62.853 62.853 61.213 1.640 RESID 86 (V): CB 32.239 32.239 31.866 0.373 RESID 86 (V): H 9.431 9.431 8.260 1.171 RESID 87 (L): N 130.783 130.783 131.278 -0.495 RESID 87 (L): HA 4.810 4.810 4.471 0.339 RESID 87 (L): C 173.896 173.896 174.325 -0.429 RESID 87 (L): CA 53.442 53.442 52.617 0.825 RESID 87 (L): CB 46.178 46.178 41.302 4.876 RESID 87 (L): H 9.198 9.198 8.924 0.274 RESID 88 (L): N 128.383 128.383 129.839 -1.456 RESID 88 (L): HA 4.453 4.453 4.363 0.090 RESID 88 (L): C 173.805 173.805 175.561 -1.756 RESID 88 (L): CA 54.418 54.418 54.440 -0.022 RESID 88 (L): CB 43.743 43.743 41.085 2.658 RESID 88 (L): H 8.309 8.309 7.953 0.356 RESID 89 (V): N 128.767 128.767 124.937 3.830 RESID 89 (V): HA 3.950 3.950 3.936 0.014 RESID 89 (V): C 174.512 174.512 174.743 -0.231 RESID 89 (V): CA 62.122 62.122 61.784 0.338 RESID 89 (V): CB 32.017 32.017 31.920 0.097 RESID 89 (V): H 8.767 8.767 7.750 1.017 RESID 90 (D): N 126.887 126.887 127.688 -0.801 RESID 90 (D): HA 4.583 4.583 4.526 0.057 RESID 90 (D): C 175.333 175.333 175.837 -0.504 RESID 90 (D): CA 53.311 53.311 53.357 -0.046 RESID 90 (D): CB 42.066 42.066 42.762 -0.696 RESID 90 (D): H 7.857 7.857 8.311 -0.454 RESID 91 (S): N 116.168 116.168 115.703 0.465 RESID 91 (S): HA 4.238 4.238 4.256 -0.018 RESID 91 (S): C 174.271 174.271 175.285 -1.014 RESID 91 (S): CA 58.589 58.589 59.588 -0.999 RESID 91 (S): CB 63.647 63.647 63.525 0.122 RESID 91 (S): H 7.701 7.701 8.294 -0.593 RESID 92 (V): N 124.074 124.074 126.202 -2.128 RESID 92 (V): HA 3.711 3.711 3.798 -0.087 RESID 92 (V): C 175.840 175.840 175.431 0.409 RESID 92 (V): CA 62.687 62.687 64.206 -1.519 RESID 92 (V): CB 31.163 31.163 31.592 -0.429 RESID 92 (V): H 7.869 7.869 8.977 -1.108 RESID 93 (N): N 126.619 126.619 122.381 4.238 RESID 93 (N): HA 4.689 4.689 4.701 -0.012 RESID 93 (N): C 174.982 174.982 174.184 0.798 RESID 93 (N): CA 52.616 52.616 52.513 0.103 RESID 93 (N): CB 40.407 40.407 40.803 -0.396 RESID 93 (N): H 8.336 8.336 8.630 -0.294 RESID 94 (N): N 122.103 122.103 119.012 3.091 RESID 94 (N): HA 4.870 4.870 4.963 -0.093 RESID 94 (N): C 174.382 174.382 175.162 -0.780 RESID 94 (N): CA 53.069 53.069 52.453 0.616 RESID 94 (N): CB 38.126 38.126 38.599 -0.472 RESID 94 (N): H 9.086 9.086 8.868 0.218 RESID 95 (R): N 128.351 128.351 123.995 4.356 RESID 95 (R): HA 4.766 4.766 4.694 0.072 RESID 95 (R): C 177.101 177.101 176.964 0.137 RESID 95 (R): CA 54.709 54.709 55.408 -0.699 RESID 95 (R): CB 29.410 29.410 30.936 -1.526 RESID 95 (R): H 9.282 9.282 9.026 0.256 RESID 96 (T): N 111.421 111.421 116.550 -5.129 RESID 96 (T): HA 4.881 4.881 4.158 0.723 RESID 96 (T): C 174.207 174.207 174.474 -0.267 RESID 96 (T): CA 61.844 61.844 62.870 -1.026 RESID 96 (T): CB 71.436 71.436 70.044 1.392 RESID 96 (T): H 7.879 7.879 7.588 0.291 RESID 97 (N): N 115.266 115.266 118.453 -3.187 RESID 97 (N): HA 4.717 4.717 4.626 0.091 RESID 97 (N): C 175.369 175.369 174.791 0.578 RESID 97 (N): CA 52.774 52.774 53.421 -0.647 RESID 97 (N): CB 37.321 37.321 38.761 -1.440 RESID 97 (N): H 8.256 8.256 8.633 -0.377 RESID 98 (G): N 108.006 108.006 106.079 1.927 RESID 98 (G): C 171.871 171.871 172.255 -0.384 RESID 98 (G): CA 45.397 45.397 44.277 1.120 RESID 98 (G): H 8.190 8.190 7.386 0.804 RESID 99 (S): N 116.352 116.352 116.081 0.271 RESID 99 (S): HA 4.451 4.451 5.323 -0.872 RESID 99 (S): C 172.970 172.970 174.135 -1.165 RESID 99 (S): CA 58.220 58.220 56.660 1.560 RESID 99 (S): CB 63.832 63.832 64.615 -0.783 RESID 99 (S): H 8.513 8.513 8.255 0.258 RESID 100 (L): N 121.645 121.645 118.698 2.947 RESID 100 (L): HA 4.621 4.621 4.890 -0.269 RESID 100 (L): C 175.209 175.209 176.251 -1.042 RESID 100 (L): CA 54.669 54.669 53.802 0.867 RESID 100 (L): CB 45.025 45.025 45.035 -0.010 RESID 100 (L): H 7.654 7.654 8.416 -0.762 RESID 101 (N): N 120.626 120.626 120.038 0.588 RESID 101 (N): HA 4.922 4.922 4.981 -0.059 RESID 101 (N): C 175.370 175.370 175.739 -0.369 RESID 101 (N): CA 52.275 52.275 52.016 0.259 RESID 101 (N): CB 36.776 36.776 37.959 -1.183 RESID 101 (N): H 9.196 9.196 8.791 0.405 RESID 102 (A): N 130.306 130.306 127.115 3.191 RESID 102 (A): HA 3.641 3.641 3.791 -0.150 RESID 102 (A): C 178.968 178.968 177.989 0.979 RESID 102 (A): CA 54.255 54.255 54.134 0.121 RESID 102 (A): CB 18.233 18.233 18.630 -0.397 RESID 102 (A): H 8.444 8.444 8.368 0.076 RESID 103 (A): N 124.649 124.649 120.847 3.802 RESID 103 (A): HA 4.203 4.203 4.017 0.186 RESID 103 (A): C 180.431 180.431 178.893 1.538 RESID 103 (A): CA 55.545 55.545 54.385 1.160 RESID 103 (A): CB 17.534 17.534 18.425 -0.891 RESID 103 (A): H 8.397 8.397 7.645 0.752 RESID 104 (E): N 119.504 119.504 119.400 0.104 RESID 104 (E): HA 4.076 4.076 3.933 0.143 RESID 104 (E): C 179.225 179.225 177.867 1.358 RESID 104 (E): CA 58.553 58.553 58.880 -0.327 RESID 104 (E): CB 29.870 29.870 28.812 1.058 RESID 104 (E): H 7.489 7.489 8.411 -0.922 RESID 105 (A): N 122.877 122.877 121.553 1.324 RESID 105 (A): HA 2.792 2.792 3.372 -0.580 RESID 105 (A): C 178.157 178.157 179.312 -1.155 RESID 105 (A): CA 55.098 55.098 54.498 0.600 RESID 105 (A): CB 15.570 15.570 16.981 -1.411 RESID 105 (A): H 6.793 6.793 7.326 -0.533 RESID 106 (T): N 115.245 115.245 115.818 -0.573 RESID 106 (T): HA 3.538 3.538 3.853 -0.315 RESID 106 (T): C 175.624 175.624 176.198 -0.574 RESID 106 (T): CA 67.165 67.165 67.030 0.135 RESID 106 (T): CB 68.903 68.903 68.222 0.681 RESID 106 (T): H 8.073 8.073 8.131 -0.058 RESID 107 (E): N 121.514 121.514 122.464 -0.950 RESID 107 (E): HA 3.937 3.937 3.917 0.020 RESID 107 (E): C 178.498 178.498 178.687 -0.189 RESID 107 (E): CA 59.365 59.365 59.906 -0.541 RESID 107 (E): CB 28.844 28.844 29.278 -0.434 RESID 107 (E): H 8.091 8.091 7.897 0.194 RESID 108 (T): N 116.209 116.209 117.692 -1.483 RESID 108 (T): HA 3.935 3.935 4.031 -0.096 RESID 108 (T): C 176.043 176.043 176.770 -0.727 RESID 108 (T): CA 67.202 67.202 66.358 0.844 RESID 108 (T): CB 68.304 68.304 68.744 -0.440 RESID 108 (T): H 7.764 7.764 7.764 0.000 RESID 109 (L): N 125.420 125.420 122.435 2.985 RESID 109 (L): HA 4.056 4.056 3.913 0.143 RESID 109 (L): C 178.034 178.034 178.915 -0.881 RESID 109 (L): CA 58.424 58.424 58.594 -0.170 RESID 109 (L): CB 41.377 41.377 41.502 -0.126 RESID 109 (L): H 7.919 7.919 8.622 -0.703 RESID 110 (R): N 117.180 117.180 117.751 -0.571 RESID 110 (R): HA 3.651 3.651 3.818 -0.167 RESID 110 (R): C 178.921 178.921 179.165 -0.244 RESID 110 (R): CA 60.916 60.916 59.836 1.081 RESID 110 (R): CB 30.194 30.194 29.748 0.446 RESID 110 (R): H 8.347 8.347 7.799 0.548 RESID 111 (N): N 117.043 117.043 118.103 -1.060 RESID 111 (N): HA 4.418 4.418 4.487 -0.069 RESID 111 (N): C 177.600 177.600 177.430 0.170 RESID 111 (N): CA 56.229 56.229 55.991 0.238 RESID 111 (N): CB 38.131 38.131 38.640 -0.509 RESID 111 (N): H 8.091 8.091 7.902 0.189 RESID 112 (A): N 123.200 123.200 123.590 -0.390 RESID 112 (A): HA 4.265 4.265 4.341 -0.076 RESID 112 (A): C 179.976 179.976 179.683 0.293 RESID 112 (A): CA 54.637 54.637 54.762 -0.125 RESID 112 (A): CB 17.311 17.311 18.771 -1.460 RESID 112 (A): H 8.345 8.345 8.430 -0.085 RESID 113 (L): N 117.742 117.742 118.424 -0.682 RESID 113 (L): HA 4.083 4.083 4.132 -0.049 RESID 113 (L): C 177.609 177.609 179.200 -1.591 RESID 113 (L): CA 56.673 56.673 57.539 -0.866 RESID 113 (L): CB 43.640 43.640 40.689 2.951 RESID 113 (L): H 7.964 7.964 8.750 -0.786 RESID 114 (A): N 121.983 121.983 121.663 0.320 RESID 114 (A): HA 4.327 4.327 4.029 0.298 RESID 114 (A): C 179.237 179.237 179.266 -0.029 RESID 114 (A): CA 54.112 54.112 54.826 -0.714 RESID 114 (A): CB 18.907 18.907 18.638 0.269 RESID 114 (A): H 8.072 8.072 7.840 0.232 RESID 115 (N): N 115.929 115.929 115.753 0.176 RESID 115 (N): HA 4.526 4.526 4.486 0.040 RESID 115 (N): C 175.964 175.964 176.233 -0.269 RESID 115 (N): CA 54.774 54.774 55.414 -0.640 RESID 115 (N): CB 38.663 38.663 38.495 0.168 RESID 115 (N): H 8.203 8.203 8.044 0.159 RESID 116 (N): N 117.051 117.051 115.795 1.256 RESID 116 (N): HA 4.482 4.482 4.714 -0.232 RESID 116 (N): C 175.675 175.675 176.217 -0.542 RESID 116 (N): CA 55.278 55.278 53.146 2.132 RESID 116 (N): CB 39.503 39.503 38.590 0.913 RESID 116 (N): H 7.977 7.977 7.507 0.470 RESID 117 (G): N 105.952 105.952 108.287 -2.335 RESID 117 (G): C 174.365 174.365 175.021 -0.656 RESID 117 (G): CA 46.066 46.066 46.659 -0.593 RESID 117 (G): H 8.180 8.180 7.769 0.411 RESID 118 (K): N 118.473 118.473 118.946 -0.473 RESID 118 (K): HA 4.036 4.036 4.129 -0.093 RESID 118 (K): C 175.620 175.620 176.955 -1.335 RESID 118 (K): CA 58.039 58.039 57.813 0.226 RESID 118 (K): CB 32.592 32.592 32.492 0.100 RESID 118 (K): H 7.721 7.721 7.241 0.480 RESID 119 (F): N 114.490 114.490 117.929 -3.439 RESID 119 (F): HA 5.016 5.016 5.090 -0.074 RESID 119 (F): C 176.477 176.477 175.860 0.617 RESID 119 (F): CA 56.762 56.762 57.555 -0.793 RESID 119 (F): CB 42.443 42.443 40.859 1.584 RESID 119 (F): H 8.252 8.252 7.703 0.549 RESID 120 (T): N 118.873 118.873 117.062 1.811 RESID 120 (T): HA 4.425 4.425 4.694 -0.269 RESID 120 (T): C 173.337 173.337 173.289 0.048 RESID 120 (T): CA 62.038 62.038 61.311 0.727 RESID 120 (T): CB 70.090 70.090 69.804 0.286 RESID 120 (T): H 8.539 8.539 8.796 -0.257 RESID 121 (L): N 126.426 126.426 126.160 0.266 RESID 121 (L): HA 5.092 5.092 5.075 0.017 RESID 121 (L): C 178.286 178.286 176.736 1.550 RESID 121 (L): CA 54.089 54.089 53.141 0.948 RESID 121 (L): CB 41.860 41.860 42.761 -0.901 RESID 121 (L): H 8.956 8.956 8.352 0.604 RESID 122 (V): N 123.765 123.765 121.445 2.320 RESID 122 (V): HA 3.947 3.947 4.202 -0.255 RESID 122 (V): C 176.891 176.891 174.837 2.054 RESID 122 (V): CA 63.412 63.412 62.031 1.381 RESID 122 (V): CB 32.472 32.472 33.183 -0.711 RESID 122 (V): H 7.932 7.932 7.643 0.289 RESID 123 (S): N 127.276 127.276 118.481 8.795 RESID 123 (S): HA 4.445 4.445 4.544 -0.099 RESID 123 (S): C 174.560 174.560 175.671 -1.111 RESID 123 (S): CA 57.975 57.975 56.307 1.667 RESID 123 (S): CB 65.428 65.428 64.903 0.525 RESID 123 (S): H 9.131 9.131 8.098 1.033 RESID 124 (A): N 124.708 124.708 123.536 1.172 RESID 124 (A): HA 4.058 4.058 4.101 -0.043 RESID 124 (A): C 180.757 180.757 179.305 1.452 RESID 124 (A): CA 55.379 55.379 55.188 0.191 RESID 124 (A): CB 18.026 18.026 18.649 -0.623 RESID 124 (A): H 9.028 9.028 8.720 0.308 RESID 125 (Q): N 118.359 118.359 117.456 0.903 RESID 125 (Q): HA 4.101 4.101 3.941 0.160 RESID 125 (Q): C 178.419 178.419 177.742 0.677 RESID 125 (Q): CA 59.253 59.253 58.590 0.663 RESID 125 (Q): CB 28.174 28.174 28.301 -0.127 RESID 125 (Q): H 8.594 8.594 8.366 0.228 RESID 126 (Q): N 120.054 120.054 116.612 3.442 RESID 126 (Q): HA 3.983 3.983 4.226 -0.243 RESID 126 (Q): C 179.090 179.090 177.538 1.552 RESID 126 (Q): CA 58.929 58.929 58.229 0.700 RESID 126 (Q): CB 29.084 29.084 29.892 -0.808 RESID 126 (Q): H 7.907 7.907 7.557 0.350 RESID 127 (L): N 119.998 119.998 122.299 -2.301 RESID 127 (L): HA 3.937 3.937 4.037 -0.100 RESID 127 (L): C 177.893 177.893 177.904 -0.011 RESID 127 (L): CA 58.050 58.050 58.412 -0.362 RESID 127 (L): CB 41.704 41.704 41.732 -0.028 RESID 127 (L): H 8.100 8.100 8.609 -0.509 RESID 128 (S): N 114.373 114.373 114.664 -0.291 RESID 128 (S): C 177.333 177.333 176.756 0.577 RESID 128 (S): CA 62.123 62.123 61.349 0.774 RESID 128 (S): CB 62.821 62.821 63.220 -0.399 RESID 128 (S): H 8.258 8.258 8.037 0.221 RESID 129 (M): N 120.405 120.405 120.829 -0.424 RESID 129 (M): HA 4.246 4.246 4.103 0.143 RESID 129 (M): C 178.083 178.083 178.286 -0.203 RESID 129 (M): CA 58.410 58.410 58.292 0.118 RESID 129 (M): CB 32.333 32.333 31.980 0.353 RESID 129 (M): H 7.918 7.918 7.720 0.198 RESID 130 (A): N 122.811 122.811 122.277 0.534 RESID 130 (A): HA 4.113 4.113 3.808 0.305 RESID 130 (A): C 180.056 180.056 179.385 0.671 RESID 130 (A): CA 55.068 55.068 55.404 -0.336 RESID 130 (A): CB 19.307 19.307 18.023 1.284 RESID 130 (A): H 8.023 8.023 8.882 -0.859 RESID 131 (K): N 115.973 115.973 118.484 -2.511 RESID 131 (K): HA 3.710 3.710 3.817 -0.107 RESID 131 (K): C 178.321 178.321 179.440 -1.119 RESID 131 (K): CA 60.930 60.930 60.303 0.627 RESID 131 (K): CB 32.371 32.371 32.211 0.160 RESID 131 (K): H 8.216 8.216 8.285 -0.069 RESID 132 (Q): N 118.311 118.311 118.009 0.302 RESID 132 (Q): HA 4.209 4.209 4.208 0.001 RESID 132 (Q): C 180.031 180.031 178.933 1.098 RESID 132 (Q): CA 59.139 59.139 58.519 0.620 RESID 132 (Q): CB 28.753 28.753 28.849 -0.096 RESID 132 (Q): H 7.814 7.814 7.721 0.093 RESID 133 (Q): N 119.817 119.817 117.757 2.060 RESID 133 (Q): HA 4.061 4.061 4.026 0.035 RESID 133 (Q): C 177.492 177.492 178.179 -0.687 RESID 133 (Q): CA 58.553 58.553 58.474 0.079 RESID 133 (Q): CB 28.441 28.441 28.845 -0.404 RESID 133 (Q): H 8.184 8.184 8.318 -0.134 RESID 134 (L): N 118.048 118.048 115.042 3.006 RESID 134 (L): HA 4.387 4.387 4.321 0.066 RESID 134 (L): C 177.011 177.011 178.020 -1.009 RESID 134 (L): CA 54.643 54.643 55.651 -1.008 RESID 134 (L): CB 42.590 42.590 42.677 -0.087 RESID 134 (L): H 7.537 7.537 7.907 -0.370 RESID 135 (G): N 107.930 107.930 105.211 2.719 RESID 135 (G): C 174.507 174.507 174.242 0.265 RESID 135 (G): CA 46.108 46.108 44.877 1.231 RESID 135 (G): H 7.808 7.808 7.842 -0.034 RESID 136 (L): N 120.357 120.357 121.870 -1.513 RESID 136 (L): HA 4.541 4.541 4.316 0.225 RESID 136 (L): C 176.560 176.560 176.341 0.219 RESID 136 (L): CA 53.594 53.594 55.129 -1.535 RESID 136 (L): CB 42.991 42.991 42.848 0.143 RESID 136 (L): H 8.074 8.074 7.881 0.193 RESID 137 (S): N 118.417 118.417 112.573 5.844 RESID 137 (S): HA 4.730 4.730 4.849 -0.119 RESID 137 (S): C 174.656 174.656 173.664 0.992 RESID 137 (S): CA 56.467 56.467 56.004 0.463 RESID 137 (S): CB 63.455 63.455 64.232 -0.777 RESID 137 (S): H 8.852 8.852 8.513 0.339 RESID 138 (P): HA 4.225 4.225 4.311 -0.086 RESID 138 (P): C 177.560 177.560 176.978 0.582 RESID 138 (P): CA 65.266 65.266 64.579 0.687 RESID 138 (P): CB 32.096 32.096 32.250 -0.154 RESID 139 (Q): N 113.852 113.852 115.208 -1.356 RESID 139 (Q): HA 4.273 4.273 4.276 -0.003 RESID 139 (Q): C 176.293 176.293 176.264 0.029 RESID 139 (Q): CA 56.073 56.073 56.909 -0.836 RESID 139 (Q): CB 28.734 28.734 29.575 -0.841 RESID 139 (Q): H 8.024 8.024 7.912 0.112 RESID 140 (D): N 121.584 121.584 119.651 1.933 RESID 140 (D): HA 4.590 4.590 4.420 0.170 RESID 140 (D): C 176.407 176.407 176.321 0.086 RESID 140 (D): CA 55.012 55.012 56.108 -1.096 RESID 140 (D): CB 41.841 41.841 41.608 0.233 RESID 140 (D): H 7.657 7.657 7.802 -0.145 RESID 141 (S): N 117.327 117.327 111.267 6.060 RESID 141 (S): HA 4.581 4.581 4.222 0.359 RESID 141 (S): C 174.638 174.638 175.358 -0.720 RESID 141 (S): CA 57.729 57.729 59.724 -1.994 RESID 141 (S): CB 64.396 64.396 62.997 1.399 RESID 141 (S): H 8.479 8.479 7.550 0.929 RESID 142 (L): N 121.973 121.973 121.671 0.302 RESID 142 (L): HA 4.100 4.100 4.198 -0.098 RESID 142 (L): C 177.284 177.284 178.305 -1.021 RESID 142 (L): CA 55.774 55.774 56.820 -1.046 RESID 142 (L): CB 41.260 41.260 42.140 -0.880 RESID 142 (L): H 9.184 9.184 9.011 0.173 RESID 143 (G): N 105.047 105.047 103.495 1.552 RESID 143 (G): C 174.932 174.932 174.442 0.490 RESID 143 (G): CA 46.219 46.219 46.135 0.084 RESID 143 (G): H 8.279 8.279 8.843 -0.564 RESID 144 (T): N 113.208 113.208 113.665 -0.457 RESID 144 (T): HA 4.406 4.406 4.589 -0.183 RESID 144 (T): C 174.957 174.957 173.809 1.148 RESID 144 (T): CA 61.005 61.005 60.616 0.389 RESID 144 (T): CB 70.202 70.202 71.225 -1.023 RESID 144 (T): H 7.650 7.650 7.537 0.113 RESID 145 (R): N 125.189 125.189 124.853 0.336 RESID 145 (R): HA 4.021 4.021 4.215 -0.194 RESID 145 (R): C 177.630 177.630 178.743 -1.113 RESID 145 (R): CA 59.676 59.676 59.225 0.451 RESID 145 (R): CB 29.891 29.891 29.594 0.297 RESID 145 (R): H 8.758 8.758 8.882 -0.124 RESID 146 (S): N 112.109 112.109 113.276 -1.167 RESID 146 (S): HA 4.097 4.097 4.290 -0.193 RESID 146 (S): C 177.531 177.531 176.330 1.201 RESID 146 (S): CA 61.516 61.516 61.466 0.050 RESID 146 (S): CB 62.210 62.210 62.407 -0.197 RESID 146 (S): H 8.443 8.443 8.743 -0.300 RESID 147 (K): N 122.809 122.809 121.952 0.857 RESID 147 (K): HA 4.170 4.170 4.143 0.027 RESID 147 (K): C 177.856 177.856 178.641 -0.785 RESID 147 (K): CA 58.686 58.686 59.068 -0.382 RESID 147 (K): CB 32.413 32.413 32.498 -0.085 RESID 147 (K): H 7.444 7.444 7.928 -0.484 RESID 148 (A): N 121.555 121.555 123.338 -1.783 RESID 148 (A): HA 3.890 3.890 4.041 -0.151 RESID 148 (A): C 179.284 179.284 179.234 0.050 RESID 148 (A): CA 55.571 55.571 55.127 0.444 RESID 148 (A): CB 19.343 19.343 18.505 0.838 RESID 148 (A): H 8.013 8.013 8.374 -0.361 RESID 149 (I): N 116.550 116.550 118.826 -2.276 RESID 149 (I): HA 3.530 3.530 3.616 -0.086 RESID 149 (I): C 177.584 177.584 178.171 -0.587 RESID 149 (I): CA 65.002 65.002 65.521 -0.519 RESID 149 (I): CB 37.656 37.656 37.826 -0.170 RESID 149 (I): H 8.293 8.293 8.911 -0.618 RESID 150 (G): N 106.997 106.997 108.398 -1.401 RESID 150 (G): C 176.883 176.883 175.998 0.885 RESID 150 (G): CA 47.324 47.324 47.287 0.037 RESID 150 (G): H 7.680 7.680 8.358 -0.678 RESID 151 (I): N 122.296 122.296 122.621 -0.325 RESID 151 (I): HA 3.540 3.540 3.557 -0.017 RESID 151 (I): C 177.367 177.367 177.823 -0.456 RESID 151 (I): CA 64.875 64.875 64.610 0.265 RESID 151 (I): CB 37.416 37.416 38.036 -0.620 RESID 151 (I): H 8.077 8.077 7.547 0.530 RESID 152 (A): N 120.866 120.866 121.863 -0.997 RESID 152 (A): HA 3.806 3.806 3.886 -0.080 RESID 152 (A): C 179.805 179.805 179.611 0.194 RESID 152 (A): CA 55.189 55.189 55.510 -0.321 RESID 152 (A): CB 19.407 19.407 18.380 1.027 RESID 152 (A): H 8.530 8.530 8.671 -0.141 RESID 153 (R): N 116.459 116.459 115.218 1.241 RESID 153 (R): HA 4.072 4.072 4.157 -0.085 RESID 153 (R): C 179.432 179.432 178.256 1.176 RESID 153 (R): CA 59.251 59.251 58.235 1.016 RESID 153 (R): CB 29.964 29.964 30.452 -0.488 RESID 153 (R): H 8.564 8.564 8.145 0.419 RESID 154 (N): N 119.152 119.152 116.208 2.944 RESID 154 (N): HA 4.440 4.440 4.574 -0.134 RESID 154 (N): C 177.180 177.180 176.483 0.697 RESID 154 (N): CA 56.527 56.527 54.776 1.751 RESID 154 (N): CB 39.322 39.322 38.562 0.760 RESID 154 (N): H 7.674 7.674 7.890 -0.216 RESID 155 (V): N 109.163 109.163 116.380 -7.217 RESID 155 (V): HA 4.450 4.450 4.111 0.339 RESID 155 (V): C 175.169 175.169 175.612 -0.443 RESID 155 (V): CA 60.901 60.901 62.388 -1.487 RESID 155 (V): CB 31.930 31.930 32.849 -0.919 RESID 155 (V): H 7.754 7.754 7.567 0.187 RESID 156 (G): N 109.022 109.022 107.518 1.504 RESID 156 (G): C 174.628 174.628 173.371 1.257 RESID 156 (G): CA 45.937 45.937 45.118 0.819 RESID 156 (G): H 7.590 7.590 7.855 -0.265 RESID 157 (A): N 120.391 120.391 121.394 -1.003 RESID 157 (A): HA 4.118 4.118 4.637 -0.519 RESID 157 (A): C 176.377 176.377 175.621 0.756 RESID 157 (A): CA 51.492 51.492 50.418 1.074 RESID 157 (A): CB 19.781 19.781 21.360 -1.579 RESID 157 (A): H 8.266 8.266 8.047 0.219 RESID 158 (H): N 119.967 119.967 117.220 2.747 RESID 158 (H): HA 4.493 4.493 4.919 -0.426 RESID 158 (H): C 175.363 175.363 175.367 -0.004 RESID 158 (H): CA 56.433 56.433 57.944 -1.512 RESID 158 (H): CB 31.757 31.757 32.293 -0.536 RESID 158 (H): H 8.808 8.808 9.219 -0.411 RESID 159 (Y): N 115.212 115.212 114.993 0.219 RESID 159 (Y): HA 5.720 5.720 4.853 0.867 RESID 159 (Y): C 174.383 174.383 174.561 -0.178 RESID 159 (Y): CA 55.652 55.652 57.521 -1.869 RESID 159 (Y): CB 44.483 44.483 42.708 1.775 RESID 159 (Y): H 7.873 7.873 7.969 -0.096 RESID 160 (V): N 120.870 120.870 118.663 2.207 RESID 160 (V): HA 4.793 4.793 4.763 0.030 RESID 160 (V): C 173.032 173.032 173.950 -0.918 RESID 160 (V): CA 60.534 60.534 60.216 0.318 RESID 160 (V): CB 35.619 35.619 36.362 -0.743 RESID 160 (V): H 8.907 8.907 9.031 -0.124 RESID 161 (L): N 127.713 127.713 128.755 -1.042 RESID 161 (L): HA 5.227 5.227 4.991 0.236 RESID 161 (L): C 175.029 175.029 175.026 0.003 RESID 161 (L): CA 53.214 53.214 53.376 -0.162 RESID 161 (L): CB 45.443 45.443 43.018 2.425 RESID 161 (L): H 8.679 8.679 8.884 -0.205 RESID 162 (Y): N 129.946 129.946 129.290 0.656 RESID 162 (Y): HA 4.859 4.859 4.888 -0.029 RESID 162 (Y): C 174.999 174.999 174.958 0.041 RESID 162 (Y): CA 57.483 57.483 59.038 -1.555 RESID 162 (Y): CB 40.900 40.900 38.449 2.451 RESID 162 (Y): H 9.401 9.401 9.605 -0.204 RESID 163 (S): N 116.344 116.344 118.324 -1.980 RESID 163 (S): HA 5.549 5.549 5.331 0.218 RESID 163 (S): C 173.621 173.621 173.431 0.190 RESID 163 (S): CA 58.315 58.315 56.129 2.186 RESID 163 (S): CB 66.774 66.774 64.575 2.199 RESID 163 (S): H 8.765 8.765 8.602 0.163 RESID 164 (S): N 114.581 114.581 116.596 -2.015 RESID 164 (S): HA 5.174 5.174 5.020 0.154 RESID 164 (S): C 172.210 172.210 172.472 -0.262 RESID 164 (S): CA 56.728 56.728 57.715 -0.987 RESID 164 (S): CB 66.224 66.224 66.219 0.005 RESID 164 (S): H 8.942 8.942 8.451 0.491 RESID 165 (A): N 126.629 126.629 121.955 4.674 RESID 165 (A): HA 5.470 5.470 5.702 -0.232 RESID 165 (A): C 174.550 174.550 176.078 -1.528 RESID 165 (A): CA 49.481 49.481 50.977 -1.496 RESID 165 (A): CB 20.010 20.010 22.248 -2.238 RESID 165 (A): H 8.780 8.780 8.294 0.486 RESID 166 (S): N 117.524 117.524 118.355 -0.831 RESID 166 (S): HA 4.440 4.440 4.818 -0.378 RESID 166 (S): C 172.972 172.972 174.167 -1.195 RESID 166 (S): CA 56.699 56.699 56.497 0.202 RESID 166 (S): CB 66.218 66.218 66.193 0.025 RESID 166 (S): H 9.376 9.376 8.957 0.419 RESID 167 (G): N 108.113 108.113 109.656 -1.543 RESID 167 (G): C 173.509 173.509 173.157 0.352 RESID 167 (G): CA 45.163 45.163 46.068 -0.905 RESID 167 (G): H 8.279 8.279 8.682 -0.403 RESID 168 (N): N 123.082 123.082 118.966 4.116 RESID 168 (N): HA 4.488 4.488 4.950 -0.462 RESID 168 (N): C 177.496 177.496 175.222 2.274 RESID 168 (N): CA 52.716 52.716 51.344 1.372 RESID 168 (N): CB 39.785 39.785 40.894 -1.109 RESID 168 (N): H 8.530 8.530 7.895 0.635 RESID 169 (V): N 125.917 125.917 124.110 1.807 RESID 169 (V): HA 3.681 3.681 3.876 -0.195 RESID 169 (V): C 175.643 175.643 176.338 -0.695 RESID 169 (V): CA 64.759 64.759 65.568 -0.809 RESID 169 (V): CB 31.835 31.835 32.255 -0.420 RESID 169 (V): H 8.959 8.959 8.675 0.284 RESID 170 (N): N 118.750 118.750 114.855 3.895 RESID 170 (N): HA 4.521 4.521 4.264 0.257 RESID 170 (N): C 175.588 175.588 173.853 1.735 RESID 170 (N): CA 54.993 54.993 54.940 0.053 RESID 170 (N): CB 38.803 38.803 38.425 0.378 RESID 170 (N): H 8.553 8.553 8.322 0.231 RESID 171 (A): N 120.265 120.265 119.667 0.598 RESID 171 (A): HA 4.722 4.722 4.440 0.282 RESID 171 (A): C 172.344 172.344 174.345 -2.001 RESID 171 (A): CA 51.087 51.087 49.620 1.467 RESID 171 (A): CB 18.119 18.119 19.859 -1.740 RESID 171 (A): H 7.726 7.726 7.051 0.675 RESID 172 (P): HA 4.671 4.671 5.098 -0.427 RESID 172 (P): C 175.260 175.260 176.119 -0.859 RESID 172 (P): CA 63.708 63.708 61.689 2.019 RESID 172 (P): CB 32.842 32.842 33.489 -0.647 RESID 173 (T): N 115.724 115.724 116.321 -0.597 RESID 173 (T): HA 4.610 4.610 4.517 0.093 RESID 173 (T): C 173.912 173.912 173.994 -0.082 RESID 173 (T): CA 61.959 61.959 62.866 -0.907 RESID 173 (T): CB 70.177 70.177 69.319 0.858 RESID 173 (T): H 8.795 8.795 8.969 -0.174 RESID 174 (L): N 129.818 129.818 130.943 -1.125 RESID 174 (L): HA 5.173 5.173 5.215 -0.042 RESID 174 (L): C 174.373 174.373 175.511 -1.138 RESID 174 (L): CA 53.342 53.342 53.858 -0.517 RESID 174 (L): CB 44.696 44.696 42.528 2.168 RESID 174 (L): H 9.348 9.348 9.324 0.024 RESID 175 (Q): N 124.824 124.824 127.951 -3.127 RESID 175 (Q): HA 5.249 5.249 4.684 0.565 RESID 175 (Q): C 175.058 175.058 175.311 -0.253 RESID 175 (Q): CA 54.216 54.216 55.706 -1.490 RESID 175 (Q): CB 32.040 32.040 29.150 2.890 RESID 175 (Q): H 9.125 9.125 8.991 0.134 RESID 176 (M): N 121.856 121.856 124.222 -2.366 RESID 176 (M): HA 5.566 5.566 5.415 0.151 RESID 176 (M): C 175.098 175.098 175.366 -0.268 RESID 176 (M): CA 54.701 54.701 54.822 -0.121 RESID 176 (M): CB 38.939 38.939 37.555 1.384 RESID 176 (M): H 8.568 8.568 8.971 -0.403 RESID 177 (Q): N 118.183 118.183 120.645 -2.462 RESID 177 (Q): HA 5.036 5.036 4.676 0.360 RESID 177 (Q): C 173.115 173.115 173.255 -0.140 RESID 177 (Q): CA 55.541 55.541 56.065 -0.523 RESID 177 (Q): CB 33.539 33.539 32.849 0.690 RESID 177 (Q): H 9.143 9.143 9.028 0.115 RESID 178 (L): N 125.893 125.893 129.969 -4.076 RESID 178 (L): HA 5.226 5.226 5.424 -0.198 RESID 178 (L): C 173.835 173.835 174.906 -1.071 RESID 178 (L): CA 53.629 53.629 53.814 -0.185 RESID 178 (L): CB 45.966 45.966 44.230 1.736 RESID 178 (L): H 9.370 9.370 9.555 -0.185 RESID 179 (M): N 128.662 128.662 126.583 2.079 RESID 179 (M): HA 5.302 5.302 5.338 -0.036 RESID 179 (M): C 175.640 175.640 174.777 0.863 RESID 179 (M): CA 54.025 54.025 54.399 -0.374 RESID 179 (M): CB 37.724 37.724 34.741 2.983 RESID 179 (M): H 9.795 9.795 8.569 1.226 RESID 180 (L): N 129.401 129.401 127.445 1.956 RESID 180 (L): HA 4.597 4.597 4.052 0.545 RESID 180 (L): C 176.629 176.629 175.489 1.140 RESID 180 (L): CA 54.600 54.600 55.393 -0.793 RESID 180 (L): CB 43.561 43.561 41.956 1.605 RESID 180 (L): H 9.019 9.019 9.035 -0.016 RESID 181 (V): N 130.670 130.670 125.189 5.481 RESID 181 (V): HA 3.304 3.304 3.850 -0.546 RESID 181 (V): C 176.273 176.273 176.729 -0.456 RESID 181 (V): CA 66.944 66.944 64.065 2.879 RESID 181 (V): CB 31.684 31.684 32.257 -0.573 RESID 181 (V): H 7.959 7.959 7.955 0.004 RESID 182 (Q): N 115.912 115.912 118.024 -2.112 RESID 182 (Q): HA 3.982 3.982 3.972 0.010 RESID 182 (Q): C 176.209 176.209 177.004 -0.795 RESID 182 (Q): CA 58.952 58.952 58.151 0.801 RESID 182 (Q): CB 29.156 29.156 28.681 0.475 RESID 182 (Q): H 8.373 8.373 8.008 0.365 RESID 183 (T): N 100.063 100.063 104.464 -4.401 RESID 183 (T): HA 4.585 4.585 4.514 0.071 RESID 183 (T): C 176.095 176.095 175.284 0.811 RESID 183 (T): CA 60.321 60.321 61.514 -1.193 RESID 183 (T): CB 71.074 71.074 70.595 0.479 RESID 183 (T): H 6.533 6.533 7.404 -0.871 RESID 184 (G): N 111.971 111.971 112.476 -0.505 RESID 184 (G): C 173.110 173.110 173.214 -0.104 RESID 184 (G): CA 45.914 45.914 45.058 0.856 RESID 184 (G): H 8.490 8.490 8.223 0.267 RESID 185 (E): N 118.233 118.233 117.869 0.364 RESID 185 (E): HA 4.320 4.320 4.695 -0.375 RESID 185 (E): C 175.662 175.662 175.306 0.356 RESID 185 (E): CA 55.482 55.482 53.803 1.679 RESID 185 (E): CB 31.430 31.430 32.104 -0.674 RESID 185 (E): H 7.600 7.600 7.647 -0.047 RESID 186 (I): N 123.086 123.086 122.446 0.640 RESID 186 (I): HA 4.561 4.561 4.456 0.105 RESID 186 (I): C 177.050 177.050 176.727 0.323 RESID 186 (I): CA 59.694 59.694 59.930 -0.236 RESID 186 (I): CB 35.584 35.584 36.444 -0.860 RESID 186 (I): H 8.821 8.821 8.699 0.122 RESID 187 (I): N 123.581 123.581 124.209 -0.628 RESID 187 (I): HA 4.559 4.559 4.498 0.061 RESID 187 (I): C 175.495 175.495 174.667 0.828 RESID 187 (I): CA 60.955 60.955 62.178 -1.223 RESID 187 (I): CB 39.334 39.334 39.738 -0.404 RESID 187 (I): H 8.785 8.785 9.014 -0.229 RESID 188 (W): N 121.352 121.352 121.620 -0.268 RESID 188 (W): HA 4.532 4.532 5.013 -0.481 RESID 188 (W): C 173.125 173.125 173.891 -0.766 RESID 188 (W): CA 59.075 59.075 57.027 2.048 RESID 188 (W): CB 31.348 31.348 32.952 -1.604 RESID 188 (W): H 7.691 7.691 8.000 -0.309 RESID 189 (S): N 121.263 121.263 118.322 2.941 RESID 189 (S): HA 4.536 4.536 3.854 0.682 RESID 189 (S): C 171.152 171.152 171.632 -0.480 RESID 189 (S): CA 56.768 56.768 55.631 1.137 RESID 189 (S): CB 65.792 65.792 66.501 -0.709 RESID 189 (S): H 6.981 6.981 7.487 -0.506 RESID 190 (G): N 107.507 107.507 105.772 1.735 RESID 190 (G): C 171.156 171.156 171.968 -0.812 RESID 190 (G): CA 45.040 45.040 45.074 -0.034 RESID 190 (G): H 7.815 7.815 8.306 -0.491 RESID 191 (K): N 119.422 119.422 118.414 1.008 RESID 191 (K): HA 5.649 5.649 5.447 0.202 RESID 191 (K): C 175.758 175.758 175.104 0.654 RESID 191 (K): CA 54.875 54.875 55.062 -0.187 RESID 191 (K): CB 36.761 36.761 36.133 0.628 RESID 191 (K): H 8.293 8.293 8.320 -0.027 RESID 192 (G): N 110.603 110.603 107.306 3.297 RESID 192 (G): C 171.192 171.192 172.946 -1.754 RESID 192 (G): CA 45.379 45.379 45.529 -0.150 RESID 192 (G): H 8.914 8.914 8.470 0.444 RESID 193 (A): N 125.444 125.444 129.029 -3.585 RESID 193 (A): HA 4.685 4.685 4.959 -0.274 RESID 193 (A): C 176.861 176.861 177.563 -0.702 RESID 193 (A): CA 52.205 52.205 52.053 0.152 RESID 193 (A): CB 20.243 20.243 19.334 0.909 RESID 193 (A): H 8.360 8.360 8.456 -0.096 RESID 194 (V): N 122.659 122.659 122.714 -0.055 RESID 194 (V): HA 4.220 4.220 4.256 -0.036 RESID 194 (V): C 175.385 175.385 174.422 0.963 RESID 194 (V): CA 61.252 61.252 60.505 0.747 RESID 194 (V): CB 32.846 32.846 34.408 -1.562 RESID 194 (V): H 8.279 8.279 8.686 -0.407 RESID 195 (S): N 122.496 122.496 117.379 5.117 RESID 195 (S): HA 4.769 4.769 4.472 0.297 RESID 195 (S): C 174.298 174.298 172.845 1.453 RESID 195 (S): CA 57.364 57.364 56.542 0.822 RESID 195 (S): CB 64.988 64.988 64.304 0.684 RESID 195 (S): H 9.140 9.140 7.829 1.311 RESID 196 (Q): N 122.315 122.315 120.528 1.787 RESID 196 (Q): HA 4.530 4.530 4.126 0.404 RESID 196 (Q): C 175.370 175.370 174.880 0.490 RESID 196 (Q): CA 56.084 56.084 54.954 1.130 RESID 196 (Q): CB 30.901 30.901 30.049 0.852 RESID 196 (Q): H 8.700 8.700 8.385 0.315 N HA C CA CB H RESID 4 (M): 0.279 0.054 -1.125 0.478 0.911 -0.353 RESID 5 (V): -0.741 0.485 0.870 -0.552 1.236 -0.721 RESID 6 (G): 7.545 ----- 0.164 0.794 ----- 0.920 RESID 7 (Q): -0.466 ----- 1.146 -1.166 1.575 -0.031 RESID 8 (R): -0.011 0.214 1.031 -0.378 0.528 -0.065 RESID 9 (E): 2.013 ----- -2.035 -0.907 -0.840 -0.089 RESID 12 (P): ----- -0.121 1.368 0.080 -0.141 ----- RESID 13 (V): -1.223 -0.301 0.039 2.274 -0.620 0.369 RESID 14 (E): 2.789 0.068 -0.611 -1.859 -0.280 -0.148 RESID 15 (E): ----- -0.139 1.492 -0.144 -0.768 ----- RESID 16 (V): -5.481 -0.154 -0.232 0.303 0.591 -0.401 RESID 17 (K): -0.094 0.300 -1.606 -3.803 1.706 -0.271 RESID 23 (P): ----- 0.004 -0.131 0.488 -0.374 ----- RESID 24 (A): -0.742 0.073 0.042 -0.520 1.204 0.014 RESID 25 (E): -3.382 0.188 -2.204 -3.643 0.661 0.031 RESID 29 (P): ----- -0.277 ----- 0.680 0.670 ----- RESID 30 (V): -1.103 ----- ----- -0.851 0.459 0.952 RESID 31 (P): ----- ----- 0.625 ----- ----- ----- RESID 32 (T): -1.519 -0.041 -0.278 0.244 0.567 0.278 RESID 33 (V): -1.946 ----- -0.345 -0.994 0.972 -0.108 RESID 34 (P): ----- 0.061 0.813 -0.212 -0.126 ----- RESID 35 (S): -1.112 -0.181 0.568 0.483 -1.516 0.028 RESID 36 (V): -2.866 ----- -0.578 -1.316 0.208 -0.258 RESID 37 (P): ----- -0.134 0.831 0.550 -0.228 ----- RESID 38 (T): -0.326 -0.079 -0.178 0.048 0.577 0.018 RESID 39 (I): -4.107 0.165 -0.851 -0.774 0.336 -0.301 RESID 43 (P): ----- 0.051 0.694 0.070 0.441 ----- RESID 44 (G): -2.238 ----- -0.973 0.888 ----- -0.074 RESID 45 (P): ----- -0.176 0.082 0.414 -0.885 ----- RESID 46 (I): 1.022 0.294 0.032 -1.589 0.957 -0.130 RESID 47 (E): 4.575 0.146 0.256 -1.430 1.842 -0.303 RESID 48 (H): 1.421 -0.163 -0.254 -0.864 -2.541 0.151 RESID 49 (E): 0.637 0.113 0.607 0.014 -0.980 0.540 RESID 50 (D): 1.665 0.269 -0.200 -0.246 0.445 0.190 RESID 51 (Q): 1.508 ----- -0.099 -1.595 -0.186 -0.067 RESID 52 (T): 5.426 -0.229 0.824 0.305 -0.266 0.458 RESID 53 (A): 0.762 -0.128 -0.764 -0.610 -0.640 -0.143 RESID 57 (P): ----- -0.059 0.595 0.611 -0.501 ----- RESID 58 (H): 2.783 -0.118 -1.024 -0.575 -2.181 -0.035 RESID 59 (I): 2.722 -0.293 -0.958 -0.018 -0.033 -0.427 RESID 60 (R): 2.432 -0.260 -0.520 -0.701 0.245 -0.255 RESID 61 (H): 1.917 -0.030 0.140 -0.879 -2.053 0.067 RESID 62 (Y): -1.650 -0.051 1.057 2.207 -2.141 -0.265 RESID 63 (D): -1.093 0.442 1.030 -1.399 -0.766 0.392 RESID 64 (W): -0.989 0.149 1.143 -0.578 0.617 -0.484 RESID 65 (N): 0.594 -0.239 -0.308 1.734 1.571 0.493 RESID 66 (G): -0.357 ----- 1.038 1.305 ----- 0.483 RESID 67 (A): -3.823 0.127 0.663 -0.074 1.023 -0.771 RESID 68 (M): -3.918 -0.289 -1.179 0.551 0.304 -0.005 RESID 69 (Q): 0.256 -0.045 -0.481 0.862 -0.877 0.698 RESID 70 (P): ----- 0.065 1.340 -0.016 -0.120 ----- RESID 71 (M): -0.520 -0.306 -0.907 1.054 0.944 -1.266 RESID 72 (V): -2.372 -0.203 -1.381 0.861 0.999 -0.555 RESID 73 (S): -1.896 -0.096 1.916 0.558 -0.518 -0.446 RESID 74 (K): 2.148 -0.180 -0.210 0.543 -0.199 0.319 RESID 75 (M): 2.538 -0.693 -0.148 0.863 0.747 -0.188 RESID 76 (L): -2.998 -0.488 0.803 1.938 -0.151 0.083 RESID 77 (G): -1.646 ----- 0.233 0.108 ----- -0.149 RESID 78 (A): 0.901 -0.299 0.861 0.756 -1.749 0.133 RESID 79 (D): 0.758 -0.270 1.186 0.153 -0.383 -0.205 RESID 80 (G): -0.766 ----- 1.085 0.289 ----- 0.354 RESID 81 (V): 0.921 -1.033 0.575 2.615 -1.724 0.074 RESID 82 (T): 2.407 -0.129 1.038 -0.058 -1.477 -0.107 RESID 83 (A): 3.426 0.289 0.167 -0.398 0.146 0.137 RESID 84 (G): -1.201 ----- 0.914 0.597 ----- -0.154 RESID 85 (S): -0.203 0.256 -1.366 1.786 -0.133 -0.012 RESID 86 (V): 0.070 0.493 1.735 1.640 0.373 1.171 RESID 87 (L): -0.495 0.339 -0.429 0.825 4.876 0.274 RESID 88 (L): -1.456 0.090 -1.756 -0.022 2.658 0.356 RESID 89 (V): 3.830 0.014 -0.231 0.338 0.097 1.017 RESID 90 (D): -0.801 0.057 -0.504 -0.046 -0.696 -0.454 RESID 91 (S): 0.465 -0.018 -1.014 -0.999 0.122 -0.593 RESID 92 (V): -2.128 -0.087 0.409 -1.519 -0.429 -1.108 RESID 93 (N): 4.238 -0.012 0.798 0.103 -0.396 -0.294 RESID 94 (N): 3.091 -0.093 -0.780 0.616 -0.472 0.218 RESID 95 (R): 4.356 0.072 0.137 -0.699 -1.526 0.256 RESID 96 (T): -5.129 0.723 -0.267 -1.026 1.392 0.291 RESID 97 (N): -3.187 0.091 0.578 -0.647 -1.440 -0.377 RESID 98 (G): 1.927 ----- -0.384 1.120 ----- 0.804 RESID 99 (S): 0.271 -0.872 -1.165 1.560 -0.783 0.258 RESID 100 (L): 2.947 -0.269 -1.042 0.867 -0.010 -0.762 RESID 101 (N): 0.588 -0.059 -0.369 0.259 -1.183 0.405 RESID 102 (A): 3.191 -0.150 0.979 0.121 -0.397 0.076 RESID 103 (A): 3.802 0.186 1.538 1.160 -0.891 0.752 RESID 104 (E): 0.104 0.143 1.358 -0.327 1.058 -0.922 RESID 105 (A): 1.324 -0.580 -1.155 0.600 -1.411 -0.533 RESID 106 (T): -0.573 -0.315 -0.574 0.135 0.681 -0.058 RESID 107 (E): -0.950 0.020 -0.189 -0.541 -0.434 0.194 RESID 108 (T): -1.483 -0.096 -0.727 0.844 -0.440 0.000 RESID 109 (L): 2.985 0.143 -0.881 -0.170 -0.126 -0.703 RESID 110 (R): -0.571 -0.167 -0.244 1.081 0.446 0.548 RESID 111 (N): -1.060 -0.069 0.170 0.238 -0.509 0.189 RESID 112 (A): -0.390 -0.076 0.293 -0.125 -1.460 -0.085 RESID 113 (L): -0.682 -0.049 -1.591 -0.866 2.951 -0.786 RESID 114 (A): 0.320 0.298 -0.029 -0.714 0.269 0.232 RESID 115 (N): 0.176 0.040 -0.269 -0.640 0.168 0.159 RESID 116 (N): 1.256 -0.232 -0.542 2.132 0.913 0.470 RESID 117 (G): -2.335 ----- -0.656 -0.593 ----- 0.411 RESID 118 (K): -0.473 -0.093 -1.335 0.226 0.100 0.480 RESID 119 (F): -3.439 -0.074 0.617 -0.793 1.584 0.549 RESID 120 (T): 1.811 -0.269 0.048 0.727 0.286 -0.257 RESID 121 (L): 0.266 0.017 1.550 0.948 -0.901 0.604 RESID 122 (V): 2.320 -0.255 2.054 1.381 -0.711 0.289 RESID 123 (S): 8.795 -0.099 -1.111 1.667 0.525 1.033 RESID 124 (A): 1.172 -0.043 1.452 0.191 -0.623 0.308 RESID 125 (Q): 0.903 0.160 0.677 0.663 -0.127 0.228 RESID 126 (Q): 3.442 -0.243 1.552 0.700 -0.808 0.350 RESID 127 (L): -2.301 -0.100 -0.011 -0.362 -0.028 -0.509 RESID 128 (S): -0.291 ----- 0.577 0.774 -0.399 0.221 RESID 129 (M): -0.424 0.143 -0.203 0.118 0.353 0.198 RESID 130 (A): 0.534 0.305 0.671 -0.336 1.284 -0.859 RESID 131 (K): -2.511 -0.107 -1.119 0.627 0.160 -0.069 RESID 132 (Q): 0.302 0.001 1.098 0.620 -0.096 0.093 RESID 133 (Q): 2.060 0.035 -0.687 0.079 -0.404 -0.134 RESID 134 (L): 3.006 0.066 -1.009 -1.008 -0.087 -0.370 RESID 135 (G): 2.719 ----- 0.265 1.231 ----- -0.034 RESID 136 (L): -1.513 0.225 0.219 -1.535 0.143 0.193 RESID 137 (S): 5.844 -0.119 0.992 0.463 -0.777 0.339 RESID 138 (P): ----- -0.086 0.582 0.687 -0.154 ----- RESID 139 (Q): -1.356 -0.003 0.029 -0.836 -0.841 0.112 RESID 140 (D): 1.933 0.170 0.086 -1.096 0.233 -0.145 RESID 141 (S): 6.060 0.359 -0.720 -1.994 1.399 0.929 RESID 142 (L): 0.302 -0.098 -1.021 -1.046 -0.880 0.173 RESID 143 (G): 1.552 ----- 0.490 0.084 ----- -0.564 RESID 144 (T): -0.457 -0.183 1.148 0.389 -1.023 0.113 RESID 145 (R): 0.336 -0.194 -1.113 0.451 0.297 -0.124 RESID 146 (S): -1.167 -0.193 1.201 0.050 -0.197 -0.300 RESID 147 (K): 0.857 0.027 -0.785 -0.382 -0.085 -0.484 RESID 148 (A): -1.783 -0.151 0.050 0.444 0.838 -0.361 RESID 149 (I): -2.276 -0.086 -0.587 -0.519 -0.170 -0.618 RESID 150 (G): -1.401 ----- 0.885 0.037 ----- -0.678 RESID 151 (I): -0.325 -0.017 -0.456 0.265 -0.620 0.530 RESID 152 (A): -0.997 -0.080 0.194 -0.321 1.027 -0.141 RESID 153 (R): 1.241 -0.085 1.176 1.016 -0.488 0.419 RESID 154 (N): 2.944 -0.134 0.697 1.751 0.760 -0.216 RESID 155 (V): -7.217 0.339 -0.443 -1.487 -0.919 0.187 RESID 156 (G): 1.504 ----- 1.257 0.819 ----- -0.265 RESID 157 (A): -1.003 -0.519 0.756 1.074 -1.579 0.219 RESID 158 (H): 2.747 -0.426 -0.004 -1.512 -0.536 -0.411 RESID 159 (Y): 0.219 0.867 -0.178 -1.869 1.775 -0.096 RESID 160 (V): 2.207 0.030 -0.918 0.318 -0.743 -0.124 RESID 161 (L): -1.042 0.236 0.003 -0.162 2.425 -0.205 RESID 162 (Y): 0.656 -0.029 0.041 -1.555 2.451 -0.204 RESID 163 (S): -1.980 0.218 0.190 2.186 2.199 0.163 RESID 164 (S): -2.015 0.154 -0.262 -0.987 0.005 0.491 RESID 165 (A): 4.674 -0.232 -1.528 -1.496 -2.238 0.486 RESID 166 (S): -0.831 -0.378 -1.195 0.202 0.025 0.419 RESID 167 (G): -1.543 ----- 0.352 -0.905 ----- -0.403 RESID 168 (N): 4.116 -0.462 2.274 1.372 -1.109 0.635 RESID 169 (V): 1.807 -0.195 -0.695 -0.809 -0.420 0.284 RESID 170 (N): 3.895 0.257 1.735 0.053 0.378 0.231 RESID 171 (A): 0.598 0.282 -2.001 1.467 -1.740 0.675 RESID 172 (P): ----- -0.427 -0.859 2.019 -0.647 ----- RESID 173 (T): -0.597 0.093 -0.082 -0.907 0.858 -0.174 RESID 174 (L): -1.125 -0.042 -1.138 -0.517 2.168 0.024 RESID 175 (Q): -3.127 0.565 -0.253 -1.490 2.890 0.134 RESID 176 (M): -2.366 0.151 -0.268 -0.121 1.384 -0.403 RESID 177 (Q): -2.462 0.360 -0.140 -0.523 0.690 0.115 RESID 178 (L): -4.076 -0.198 -1.071 -0.185 1.736 -0.185 RESID 179 (M): 2.079 -0.036 0.863 -0.374 2.983 1.226 RESID 180 (L): 1.956 0.545 1.140 -0.793 1.605 -0.016 RESID 181 (V): 5.481 -0.546 -0.456 2.879 -0.573 0.004 RESID 182 (Q): -2.112 0.010 -0.795 0.801 0.475 0.365 RESID 183 (T): -4.401 0.071 0.811 -1.193 0.479 -0.871 RESID 184 (G): -0.505 ----- -0.104 0.856 ----- 0.267 RESID 185 (E): 0.364 -0.375 0.356 1.679 -0.674 -0.047 RESID 186 (I): 0.640 0.105 0.323 -0.236 -0.860 0.122 RESID 187 (I): -0.628 0.061 0.828 -1.223 -0.404 -0.229 RESID 188 (W): -0.268 -0.481 -0.766 2.048 -1.604 -0.309 RESID 189 (S): 2.941 0.682 -0.480 1.137 -0.709 -0.506 RESID 190 (G): 1.735 ----- -0.812 -0.034 ----- -0.491 RESID 191 (K): 1.008 0.202 0.654 -0.187 0.628 -0.027 RESID 192 (G): 3.297 ----- -1.754 -0.150 ----- 0.444 RESID 193 (A): -3.585 -0.274 -0.702 0.152 0.909 -0.096 RESID 194 (V): -0.055 -0.036 0.963 0.747 -1.562 -0.407 RESID 195 (S): 5.117 0.297 1.453 0.822 0.684 1.311 RESID 196 (Q): 1.787 0.404 0.490 1.130 0.852 0.315 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 164 Average Difference: -0.317 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 186 Average Difference: 0.002 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 176 Average Difference: -0.023 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 177 Average Difference: -0.075 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 161 Average Difference: -0.071 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 164 Average Difference: -0.023 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.341 0.333 RESID 3 (H): C 173.984 173.984 174.055 -0.071 RESID 3 (H): CA 55.399 55.399 55.946 -0.547 RESID 3 (H): CB 29.078 29.078 29.343 -0.265 RESID 4 (M): N 122.806 122.806 122.415 0.391 RESID 4 (M): HA 4.485 4.485 4.442 0.043 RESID 4 (M): C 175.849 175.849 176.857 -1.008 RESID 4 (M): CA 55.353 55.353 55.590 -0.237 RESID 4 (M): CB 33.158 33.158 33.642 -0.484 RESID 4 (M): H 8.424 8.424 8.127 0.297 RESID 5 (V): N 122.038 122.038 123.978 -1.940 RESID 5 (V): HA 4.075 4.075 4.129 -0.054 RESID 5 (V): C 176.576 176.576 174.667 1.909 RESID 5 (V): CA 62.630 62.630 62.725 -0.095 RESID 5 (V): CB 32.769 32.769 30.139 2.630 RESID 5 (V): H 8.226 8.226 8.476 -0.250 RESID 6 (G): N 112.836 112.836 112.198 0.638 RESID 6 (G): C 173.893 173.893 173.374 0.519 RESID 6 (G): CA 45.246 45.246 44.853 0.393 RESID 6 (G): H 8.502 8.502 7.776 0.726 RESID 7 (Q): N 119.793 119.793 120.841 -1.048 RESID 7 (Q): C 175.757 175.757 175.939 -0.182 RESID 7 (Q): CA 55.645 55.645 55.010 0.635 RESID 7 (Q): CB 29.790 29.790 29.433 0.357 RESID 7 (Q): H 8.116 8.116 7.849 0.267 RESID 8 (R): N 122.587 122.587 118.448 4.139 RESID 8 (R): HA 4.313 4.313 4.213 0.100 RESID 8 (R): C 175.932 175.932 174.954 0.978 RESID 8 (R): CA 56.069 56.069 56.300 -0.231 RESID 8 (R): CB 30.942 30.942 29.273 1.669 RESID 8 (R): H 8.398 8.398 8.440 -0.042 RESID 9 (E): N 123.302 123.302 121.231 2.071 RESID 9 (E): C 174.195 174.195 174.846 -0.651 RESID 9 (E): CA 54.026 54.026 53.722 0.304 RESID 9 (E): CB 29.231 29.231 30.554 -1.323 RESID 9 (E): H 8.391 8.391 8.229 0.162 RESID 12 (P): HA 4.419 4.419 4.474 -0.055 RESID 12 (P): C 176.901 176.901 176.444 0.457 RESID 12 (P): CA 63.035 63.035 63.081 -0.046 RESID 12 (P): CB 32.013 32.013 31.826 0.188 RESID 13 (V): N 120.126 120.126 117.247 2.879 RESID 13 (V): HA 4.045 4.045 3.842 0.203 RESID 13 (V): C 176.109 176.109 174.751 1.358 RESID 13 (V): CA 62.376 62.376 63.189 -0.813 RESID 13 (V): CB 32.756 32.756 32.162 0.594 RESID 13 (V): H 8.122 8.122 8.156 -0.034 RESID 14 (E): N 124.120 124.120 124.076 0.044 RESID 14 (E): HA 4.318 4.318 4.482 -0.164 RESID 14 (E): C 175.866 175.866 174.884 0.982 RESID 14 (E): CA 55.975 55.975 56.734 -0.759 RESID 14 (E): CB 29.928 29.928 29.885 0.043 RESID 14 (E): H 8.363 8.363 8.665 -0.302 RESID 15 (E): HA 4.306 4.306 4.496 -0.190 RESID 15 (E): C 175.899 175.899 174.700 1.199 RESID 15 (E): CA 56.101 56.101 55.608 0.493 RESID 15 (E): CB 29.999 29.999 31.370 -1.371 RESID 16 (V): N 122.468 122.468 121.317 1.151 RESID 16 (V): HA 4.057 4.057 4.157 -0.100 RESID 16 (V): C 175.740 175.740 175.418 0.322 RESID 16 (V): CA 62.320 62.320 62.661 -0.341 RESID 16 (V): CB 32.687 32.687 32.305 0.382 RESID 16 (V): H 8.176 8.176 8.405 -0.229 RESID 17 (K): N 126.968 126.968 130.294 -3.326 RESID 17 (K): HA 4.597 4.597 4.660 -0.063 RESID 17 (K): C 174.199 174.199 175.511 -1.312 RESID 17 (K): CA 53.895 53.895 53.950 -0.055 RESID 17 (K): CB 32.620 32.620 31.762 0.858 RESID 17 (K): H 8.369 8.369 8.455 -0.086 RESID 23 (P): HA 4.382 4.382 4.367 0.015 RESID 23 (P): C 176.407 176.407 176.120 0.287 RESID 23 (P): CA 63.038 63.038 62.734 0.304 RESID 23 (P): CB 32.117 32.117 32.414 -0.297 RESID 24 (A): N 124.440 124.440 124.780 -0.340 RESID 24 (A): HA 4.278 4.278 4.197 0.081 RESID 24 (A): C 177.471 177.471 177.184 0.287 RESID 24 (A): CA 52.324 52.324 53.014 -0.690 RESID 24 (A): CB 19.340 19.340 17.950 1.390 RESID 24 (A): H 8.345 8.345 8.460 -0.115 RESID 25 (E): N 120.662 120.662 123.000 -2.338 RESID 25 (E): HA 4.612 4.612 4.441 0.171 RESID 25 (E): C 174.313 174.313 175.628 -1.315 RESID 25 (E): CA 53.742 53.742 57.050 -3.308 RESID 25 (E): CB 29.088 29.088 28.843 0.245 RESID 25 (E): H 8.219 8.219 8.708 -0.489 RESID 29 (P): HA 4.419 4.419 4.528 -0.109 RESID 29 (P): CA 62.995 62.995 63.534 -0.539 RESID 29 (P): CB 32.062 32.062 32.450 -0.388 RESID 30 (V): N 121.551 121.551 124.621 -3.070 RESID 30 (V): CA 59.806 59.806 59.913 -0.107 RESID 30 (V): CB 32.511 32.511 33.519 -1.008 RESID 30 (V): H 8.161 8.161 8.108 0.053 RESID 31 (P): C 176.894 176.894 176.188 0.706 RESID 32 (T): N 115.226 115.226 114.362 0.864 RESID 32 (T): HA 4.276 4.276 4.269 0.007 RESID 32 (T): C 174.345 174.345 174.948 -0.603 RESID 32 (T): CA 61.925 61.925 61.429 0.496 RESID 32 (T): CB 69.930 69.930 69.471 0.459 RESID 32 (T): H 8.184 8.184 8.098 0.086 RESID 33 (V): N 123.624 123.624 115.908 7.716 RESID 33 (V): C 174.291 174.291 174.265 0.026 RESID 33 (V): CA 59.600 59.600 61.412 -1.812 RESID 33 (V): CB 32.697 32.697 30.351 2.346 RESID 33 (V): H 8.097 8.097 8.198 -0.101 RESID 34 (P): HA 4.425 4.425 4.489 -0.064 RESID 34 (P): C 176.745 176.745 176.369 0.376 RESID 34 (P): CA 63.203 63.203 63.251 -0.048 RESID 34 (P): CB 32.217 32.217 32.448 -0.231 RESID 35 (S): N 116.407 116.407 117.237 -0.830 RESID 35 (S): HA 4.427 4.427 4.375 0.052 RESID 35 (S): C 174.178 174.178 175.161 -0.983 RESID 35 (S): CA 58.196 58.196 57.752 0.444 RESID 35 (S): CB 63.911 63.911 63.584 0.327 RESID 35 (S): H 8.316 8.316 8.142 0.174 RESID 36 (V): N 122.591 122.591 120.389 2.202 RESID 36 (V): C 174.385 174.385 174.799 -0.414 RESID 36 (V): CA 59.656 59.656 60.606 -0.950 RESID 36 (V): CB 32.719 32.719 31.138 1.581 RESID 36 (V): H 8.047 8.047 8.075 -0.028 RESID 37 (P): HA 4.421 4.421 4.380 0.041 RESID 37 (P): C 176.894 176.894 176.700 0.194 RESID 37 (P): CA 63.203 63.203 63.922 -0.719 RESID 37 (P): CB 32.217 32.217 32.200 0.017 RESID 38 (T): N 115.193 115.193 115.678 -0.485 RESID 38 (T): HA 4.273 4.273 4.207 0.066 RESID 38 (T): C 174.267 174.267 174.564 -0.297 RESID 38 (T): CA 61.924 61.924 63.086 -1.162 RESID 38 (T): CB 69.928 69.928 69.007 0.922 RESID 38 (T): H 8.185 8.185 8.162 0.023 RESID 39 (I): N 124.643 124.643 129.177 -4.534 RESID 39 (I): HA 4.488 4.488 4.503 -0.015 RESID 39 (I): C 174.378 174.378 174.965 -0.587 RESID 39 (I): CA 58.549 58.549 58.734 -0.185 RESID 39 (I): CB 38.787 38.787 39.028 -0.241 RESID 39 (I): H 8.105 8.105 8.359 -0.254 RESID 43 (P): HA 4.436 4.436 4.452 -0.016 RESID 43 (P): C 177.013 177.013 177.221 -0.208 RESID 43 (P): CA 63.271 63.271 63.054 0.217 RESID 43 (P): CB 32.178 32.178 31.515 0.663 RESID 44 (G): N 109.111 109.111 112.986 -3.875 RESID 44 (G): C 171.702 171.702 172.511 -0.809 RESID 44 (G): CA 44.517 44.517 44.275 0.242 RESID 44 (G): H 8.193 8.193 8.268 -0.075 RESID 45 (P): HA 4.424 4.424 4.587 -0.163 RESID 45 (P): C 176.988 176.988 176.815 0.173 RESID 45 (P): CA 63.072 63.072 62.199 0.873 RESID 45 (P): CB 32.063 32.063 32.565 -0.502 RESID 46 (I): N 120.850 120.850 120.963 -0.113 RESID 46 (I): HA 4.097 4.097 3.882 0.215 RESID 46 (I): C 176.217 176.217 175.815 0.402 RESID 46 (I): CA 61.129 61.129 63.076 -1.947 RESID 46 (I): CB 38.700 38.700 37.980 0.720 RESID 46 (I): H 8.165 8.165 8.335 -0.171 RESID 47 (E): N 124.520 124.520 118.763 5.757 RESID 47 (E): HA 4.288 4.288 4.130 0.158 RESID 47 (E): C 175.841 175.841 175.720 0.121 RESID 47 (E): CA 56.080 56.080 56.811 -0.731 RESID 47 (E): CB 29.777 29.777 30.036 -0.259 RESID 47 (E): H 8.356 8.356 8.114 0.242 RESID 48 (H): N 119.469 119.469 122.848 -3.379 RESID 48 (H): HA 4.673 4.673 4.468 0.205 RESID 48 (H): C 174.208 174.208 174.434 -0.226 RESID 48 (H): CA 55.247 55.247 56.184 -0.937 RESID 48 (H): CB 29.080 29.080 30.440 -1.360 RESID 48 (H): H 8.490 8.490 8.488 0.002 RESID 49 (E): N 122.320 122.320 119.974 2.346 RESID 49 (E): HA 4.313 4.313 4.421 -0.108 RESID 49 (E): C 175.778 175.778 175.760 0.018 RESID 49 (E): CA 56.281 56.281 55.787 0.494 RESID 49 (E): CB 29.736 29.736 30.538 -0.802 RESID 49 (E): H 8.494 8.494 8.486 0.008 RESID 50 (D): N 121.363 121.363 125.990 -4.627 RESID 50 (D): HA 4.598 4.598 4.920 -0.322 RESID 50 (D): C 176.075 176.075 175.909 0.166 RESID 50 (D): CA 54.220 54.220 53.825 0.395 RESID 50 (D): CB 40.686 40.686 40.449 0.237 RESID 50 (D): H 8.504 8.504 8.624 -0.120 RESID 51 (Q): N 120.912 120.912 119.589 1.323 RESID 51 (Q): C 176.088 176.088 176.342 -0.254 RESID 51 (Q): CA 55.993 55.993 57.332 -1.339 RESID 51 (Q): CB 29.448 29.448 29.003 0.445 RESID 51 (Q): H 8.378 8.378 8.316 0.062 RESID 52 (T): N 115.165 115.165 111.835 3.330 RESID 52 (T): HA 4.272 4.272 4.328 -0.056 RESID 52 (T): C 173.951 173.951 173.799 0.152 RESID 52 (T): CA 61.933 61.933 61.741 0.192 RESID 52 (T): CB 69.862 69.862 69.829 0.033 RESID 52 (T): H 8.185 8.185 7.647 0.538 RESID 53 (A): N 127.799 127.799 126.985 0.814 RESID 53 (A): HA 4.571 4.571 4.720 -0.149 RESID 53 (A): C 174.813 174.813 175.708 -0.895 RESID 53 (A): CA 50.362 50.362 49.312 1.050 RESID 53 (A): CB 18.247 18.247 18.873 -0.626 RESID 53 (A): H 8.164 8.164 8.341 -0.177 RESID 57 (P): HA 4.366 4.366 4.356 0.010 RESID 57 (P): C 176.585 176.585 175.720 0.865 RESID 57 (P): CA 62.976 62.976 62.699 0.277 RESID 57 (P): CB 32.120 32.120 32.416 -0.296 RESID 58 (H): N 118.990 118.990 116.913 2.077 RESID 58 (H): HA 4.674 4.674 4.868 -0.194 RESID 58 (H): C 173.957 173.957 175.207 -1.250 RESID 58 (H): CA 55.075 55.075 55.504 -0.429 RESID 58 (H): CB 29.079 29.079 31.602 -2.523 RESID 58 (H): H 8.486 8.486 8.348 0.138 RESID 59 (I): N 123.937 123.937 121.032 2.905 RESID 59 (I): HA 4.068 4.068 4.332 -0.264 RESID 59 (I): C 175.517 175.517 176.518 -1.001 RESID 59 (I): CA 60.640 60.640 60.895 -0.255 RESID 59 (I): CB 38.691 38.691 38.707 -0.016 RESID 59 (I): H 8.187 8.187 8.555 -0.368 RESID 60 (R): N 125.434 125.434 122.994 2.440 RESID 60 (R): HA 4.205 4.205 4.377 -0.172 RESID 60 (R): C 174.903 174.903 175.361 -0.458 RESID 60 (R): CA 55.609 55.609 56.519 -0.910 RESID 60 (R): CB 31.425 31.425 30.840 0.585 RESID 60 (R): H 8.303 8.303 8.545 -0.242 RESID 61 (H): N 119.416 119.416 116.573 2.843 RESID 61 (H): HA 4.872 4.872 5.018 -0.146 RESID 61 (H): C 173.552 173.552 173.446 0.106 RESID 61 (H): CA 54.172 54.172 55.110 -0.938 RESID 61 (H): CB 30.510 30.510 32.529 -2.019 RESID 61 (H): H 8.535 8.535 8.438 0.097 RESID 62 (Y): N 120.068 120.068 121.149 -1.081 RESID 62 (Y): HA 4.477 4.477 4.501 -0.024 RESID 62 (Y): C 175.754 175.754 174.737 1.017 RESID 62 (Y): CA 57.322 57.322 55.083 2.239 RESID 62 (Y): CB 38.989 38.989 41.093 -2.104 RESID 62 (Y): H 8.689 8.689 8.910 -0.221 RESID 63 (D): N 121.402 121.402 122.329 -0.927 RESID 63 (D): HA 5.013 5.013 4.557 0.456 RESID 63 (D): C 177.664 177.664 176.574 1.090 RESID 63 (D): CA 51.243 51.243 52.699 -1.456 RESID 63 (D): CB 38.148 38.148 38.891 -0.743 RESID 63 (D): H 8.625 8.625 8.245 0.380 RESID 64 (W): N 124.289 124.289 125.084 -0.795 RESID 64 (W): HA 4.407 4.407 4.250 0.157 RESID 64 (W): C 179.011 179.011 178.025 0.986 RESID 64 (W): CA 60.455 60.455 60.961 -0.506 RESID 64 (W): CB 29.994 29.994 29.432 0.562 RESID 64 (W): H 7.801 7.801 8.253 -0.452 RESID 65 (N): N 117.954 117.954 117.458 0.496 RESID 65 (N): HA 4.211 4.211 4.450 -0.239 RESID 65 (N): C 177.015 177.015 177.470 -0.455 RESID 65 (N): CA 57.907 57.907 56.295 1.612 RESID 65 (N): CB 39.560 39.560 38.081 1.479 RESID 65 (N): H 9.399 9.399 8.973 0.426 RESID 66 (G): N 106.308 106.308 106.270 0.038 RESID 66 (G): C 175.349 175.349 174.135 1.214 RESID 66 (G): CA 47.020 47.020 45.536 1.484 RESID 66 (G): H 8.333 8.333 7.650 0.683 RESID 67 (A): N 119.330 119.330 123.233 -3.903 RESID 67 (A): HA 4.547 4.547 4.417 0.130 RESID 67 (A): C 179.562 179.562 178.922 0.640 RESID 67 (A): CA 53.422 53.422 53.490 -0.069 RESID 67 (A): CB 20.778 20.778 19.737 1.041 RESID 67 (A): H 7.123 7.123 7.880 -0.757 RESID 68 (M): N 114.685 114.685 118.406 -3.721 RESID 68 (M): HA 4.018 4.018 4.036 -0.018 RESID 68 (M): C 177.663 177.663 178.378 -0.715 RESID 68 (M): CA 59.740 59.740 59.998 -0.258 RESID 68 (M): CB 33.145 33.145 32.550 0.595 RESID 68 (M): H 8.717 8.717 8.838 -0.121 RESID 69 (Q): N 118.509 118.509 118.325 0.184 RESID 69 (Q): HA 4.032 4.032 4.066 -0.034 RESID 69 (Q): C 175.803 175.803 176.260 -0.457 RESID 69 (Q): CA 61.868 61.868 61.103 0.765 RESID 69 (Q): CB 25.159 25.159 26.139 -0.980 RESID 69 (Q): H 8.711 8.711 8.067 0.644 RESID 70 (P): HA 4.408 4.408 4.350 0.058 RESID 70 (P): C 179.663 179.663 178.431 1.232 RESID 70 (P): CA 65.622 65.622 65.603 0.019 RESID 70 (P): CB 31.139 31.139 31.314 -0.174 RESID 71 (M): N 116.081 116.081 116.940 -0.859 RESID 71 (M): HA 4.158 4.158 4.422 -0.264 RESID 71 (M): C 177.129 177.129 178.260 -1.131 RESID 71 (M): CA 59.926 59.926 58.824 1.102 RESID 71 (M): CB 34.221 34.221 33.230 0.991 RESID 71 (M): H 6.676 6.676 7.943 -1.267 RESID 72 (V): N 118.411 118.411 120.707 -2.296 RESID 72 (V): HA 3.293 3.293 3.382 -0.089 RESID 72 (V): C 177.179 177.179 178.253 -1.074 RESID 72 (V): CA 66.777 66.777 66.408 0.369 RESID 72 (V): CB 31.349 31.349 31.223 0.126 RESID 72 (V): H 8.362 8.362 8.945 -0.583 RESID 73 (S): N 112.325 112.325 113.837 -1.512 RESID 73 (S): HA 4.007 4.007 4.098 -0.091 RESID 73 (S): C 177.098 177.098 175.535 1.563 RESID 73 (S): CA 62.030 62.030 61.221 0.809 RESID 73 (S): CB 62.717 62.717 63.046 -0.329 RESID 73 (S): H 7.751 7.751 8.173 -0.422 RESID 74 (K): N 120.769 120.769 118.841 1.928 RESID 74 (K): HA 4.012 4.012 4.189 -0.177 RESID 74 (K): C 178.827 178.827 179.212 -0.385 RESID 74 (K): CA 58.879 58.879 58.283 0.596 RESID 74 (K): CB 32.532 32.532 32.778 -0.246 RESID 74 (K): H 7.402 7.402 7.240 0.162 RESID 75 (M): N 122.438 122.438 119.682 2.756 RESID 75 (M): HA 1.930 1.930 2.536 -0.606 RESID 75 (M): C 177.036 177.036 176.913 0.123 RESID 75 (M): CA 58.624 58.624 57.672 0.952 RESID 75 (M): CB 32.344 32.344 31.581 0.763 RESID 75 (M): H 7.737 7.737 7.953 -0.216 RESID 76 (L): N 114.339 114.339 116.858 -2.519 RESID 76 (L): HA 3.737 3.737 4.281 -0.544 RESID 76 (L): C 177.596 177.596 177.113 0.483 RESID 76 (L): CA 56.513 56.513 54.607 1.906 RESID 76 (L): CB 41.591 41.591 41.970 -0.379 RESID 76 (L): H 7.497 7.497 7.349 0.148 RESID 77 (G): N 104.177 104.177 106.099 -1.922 RESID 77 (G): C 174.095 174.095 173.888 0.207 RESID 77 (G): CA 44.540 44.540 44.487 0.053 RESID 77 (G): H 7.297 7.297 7.373 -0.076 RESID 78 (A): N 124.611 124.611 123.526 1.085 RESID 78 (A): HA 4.325 4.325 4.601 -0.276 RESID 78 (A): C 177.664 177.664 176.717 0.947 RESID 78 (A): CA 52.321 52.321 51.100 1.220 RESID 78 (A): CB 19.084 19.084 20.947 -1.863 RESID 78 (A): H 7.285 7.285 7.094 0.191 RESID 79 (D): N 121.546 121.546 120.556 0.990 RESID 79 (D): HA 4.427 4.427 4.639 -0.212 RESID 79 (D): C 177.171 177.171 175.913 1.258 RESID 79 (D): CA 55.605 55.605 54.650 0.955 RESID 79 (D): CB 40.492 40.492 41.383 -0.891 RESID 79 (D): H 8.538 8.538 8.736 -0.198 RESID 80 (G): N 109.725 109.725 111.955 -2.230 RESID 80 (G): C 174.559 174.559 173.433 1.126 RESID 80 (G): CA 45.405 45.405 45.007 0.398 RESID 80 (G): H 8.610 8.610 8.273 0.337 RESID 81 (V): N 122.083 122.083 120.975 1.108 RESID 81 (V): HA 3.800 3.800 4.908 -1.108 RESID 81 (V): C 175.283 175.283 174.810 0.473 RESID 81 (V): CA 63.250 63.250 60.711 2.539 RESID 81 (V): CB 31.402 31.402 33.216 -1.814 RESID 81 (V): H 7.489 7.489 7.408 0.081 RESID 82 (T): N 122.356 122.356 119.927 2.429 RESID 82 (T): HA 4.396 4.396 4.528 -0.132 RESID 82 (T): C 174.325 174.325 173.328 0.997 RESID 82 (T): CA 61.072 61.072 61.169 -0.097 RESID 82 (T): CB 70.156 70.156 71.629 -1.473 RESID 82 (T): H 7.864 7.864 7.970 -0.106 RESID 83 (A): N 130.021 130.021 127.032 2.989 RESID 83 (A): HA 3.973 3.973 3.826 0.147 RESID 83 (A): C 177.978 177.978 178.324 -0.346 RESID 83 (A): CA 52.948 52.948 52.876 0.072 RESID 83 (A): CB 18.468 18.468 18.548 -0.080 RESID 83 (A): H 8.729 8.729 8.635 0.094 RESID 84 (G): N 110.093 110.093 111.493 -1.400 RESID 84 (G): C 174.787 174.787 174.092 0.695 RESID 84 (G): CA 45.210 45.210 44.574 0.636 RESID 84 (G): H 8.675 8.675 9.013 -0.338 RESID 85 (S): N 115.189 115.189 116.187 -0.998 RESID 85 (S): HA 4.569 4.569 4.196 0.373 RESID 85 (S): C 172.491 172.491 174.231 -1.740 RESID 85 (S): CA 59.099 59.099 57.695 1.404 RESID 85 (S): CB 65.399 65.399 65.244 0.155 RESID 85 (S): H 7.452 7.452 7.423 0.029 RESID 86 (V): N 124.331 124.331 123.842 0.489 RESID 86 (V): HA 4.879 4.879 4.394 0.485 RESID 86 (V): C 176.013 176.013 174.302 1.711 RESID 86 (V): CA 62.853 62.853 61.482 1.371 RESID 86 (V): CB 32.239 32.239 32.307 -0.068 RESID 86 (V): H 9.431 9.431 8.230 1.201 RESID 87 (L): N 130.783 130.783 131.045 -0.262 RESID 87 (L): HA 4.810 4.810 4.520 0.290 RESID 87 (L): C 173.896 173.896 174.269 -0.373 RESID 87 (L): CA 53.442 53.442 52.538 0.905 RESID 87 (L): CB 46.178 46.178 41.593 4.585 RESID 87 (L): H 9.198 9.198 8.838 0.360 RESID 88 (L): N 128.383 128.383 129.751 -1.368 RESID 88 (L): HA 4.453 4.453 4.370 0.083 RESID 88 (L): C 173.805 173.805 175.672 -1.867 RESID 88 (L): CA 54.418 54.418 54.434 -0.016 RESID 88 (L): CB 43.743 43.743 41.090 2.653 RESID 88 (L): H 8.309 8.309 8.034 0.275 RESID 89 (V): N 128.767 128.767 123.140 5.627 RESID 89 (V): HA 3.950 3.950 3.938 0.012 RESID 89 (V): C 174.512 174.512 174.864 -0.352 RESID 89 (V): CA 62.122 62.122 61.599 0.523 RESID 89 (V): CB 32.017 32.017 31.735 0.282 RESID 89 (V): H 8.767 8.767 7.761 1.006 RESID 90 (D): N 126.887 126.887 127.490 -0.603 RESID 90 (D): HA 4.583 4.583 4.518 0.065 RESID 90 (D): C 175.333 175.333 175.885 -0.552 RESID 90 (D): CA 53.311 53.311 53.198 0.113 RESID 90 (D): CB 42.066 42.066 42.562 -0.496 RESID 90 (D): H 7.857 7.857 8.460 -0.603 RESID 91 (S): N 116.168 116.168 116.220 -0.052 RESID 91 (S): HA 4.238 4.238 4.255 -0.017 RESID 91 (S): C 174.271 174.271 175.142 -0.871 RESID 91 (S): CA 58.589 58.589 59.623 -1.034 RESID 91 (S): CB 63.647 63.647 63.542 0.105 RESID 91 (S): H 7.701 7.701 8.341 -0.640 RESID 92 (V): N 124.074 124.074 126.065 -1.991 RESID 92 (V): HA 3.711 3.711 3.762 -0.051 RESID 92 (V): C 175.840 175.840 175.300 0.540 RESID 92 (V): CA 62.687 62.687 64.374 -1.687 RESID 92 (V): CB 31.163 31.163 31.578 -0.415 RESID 92 (V): H 7.869 7.869 8.919 -1.050 RESID 93 (N): N 126.619 126.619 122.443 4.176 RESID 93 (N): HA 4.689 4.689 4.689 -0.000 RESID 93 (N): C 174.982 174.982 174.180 0.802 RESID 93 (N): CA 52.616 52.616 52.403 0.213 RESID 93 (N): CB 40.407 40.407 40.773 -0.366 RESID 93 (N): H 8.336 8.336 8.459 -0.123 RESID 94 (N): N 122.103 122.103 118.836 3.267 RESID 94 (N): HA 4.870 4.870 4.933 -0.063 RESID 94 (N): C 174.382 174.382 175.102 -0.720 RESID 94 (N): CA 53.069 53.069 52.397 0.672 RESID 94 (N): CB 38.126 38.126 38.534 -0.408 RESID 94 (N): H 9.086 9.086 8.790 0.296 RESID 95 (R): N 128.351 128.351 124.034 4.317 RESID 95 (R): HA 4.766 4.766 4.679 0.087 RESID 95 (R): C 177.101 177.101 176.888 0.213 RESID 95 (R): CA 54.709 54.709 55.337 -0.628 RESID 95 (R): CB 29.410 29.410 30.933 -1.523 RESID 95 (R): H 9.282 9.282 9.013 0.269 RESID 96 (T): N 111.421 111.421 115.656 -4.235 RESID 96 (T): HA 4.881 4.881 4.100 0.781 RESID 96 (T): C 174.207 174.207 175.051 -0.844 RESID 96 (T): CA 61.844 61.844 62.413 -0.569 RESID 96 (T): CB 71.436 71.436 69.889 1.546 RESID 96 (T): H 7.879 7.879 7.541 0.338 RESID 97 (N): N 115.266 115.266 117.750 -2.484 RESID 97 (N): HA 4.717 4.717 4.632 0.085 RESID 97 (N): C 175.369 175.369 174.954 0.415 RESID 97 (N): CA 52.774 52.774 53.906 -1.132 RESID 97 (N): CB 37.321 37.321 38.789 -1.468 RESID 97 (N): H 8.256 8.256 8.633 -0.377 RESID 98 (G): N 108.006 108.006 106.254 1.752 RESID 98 (G): C 171.871 171.871 172.533 -0.662 RESID 98 (G): CA 45.397 45.397 43.503 1.894 RESID 98 (G): H 8.190 8.190 7.272 0.918 RESID 99 (S): N 116.352 116.352 115.712 0.640 RESID 99 (S): HA 4.451 4.451 5.360 -0.909 RESID 99 (S): C 172.970 172.970 174.229 -1.259 RESID 99 (S): CA 58.220 58.220 56.893 1.327 RESID 99 (S): CB 63.832 63.832 64.637 -0.805 RESID 99 (S): H 8.513 8.513 8.300 0.213 RESID 100 (L): N 121.645 121.645 119.028 2.617 RESID 100 (L): HA 4.621 4.621 4.885 -0.264 RESID 100 (L): C 175.209 175.209 176.234 -1.025 RESID 100 (L): CA 54.669 54.669 53.536 1.133 RESID 100 (L): CB 45.025 45.025 45.032 -0.007 RESID 100 (L): H 7.654 7.654 8.590 -0.936 RESID 101 (N): N 120.626 120.626 119.759 0.867 RESID 101 (N): HA 4.922 4.922 4.632 0.290 RESID 101 (N): C 175.370 175.370 175.483 -0.113 RESID 101 (N): CA 52.275 52.275 52.404 -0.128 RESID 101 (N): CB 36.776 36.776 37.982 -1.206 RESID 101 (N): H 9.196 9.196 8.898 0.298 RESID 102 (A): N 130.306 130.306 126.978 3.328 RESID 102 (A): HA 3.641 3.641 3.765 -0.124 RESID 102 (A): C 178.968 178.968 177.934 1.034 RESID 102 (A): CA 54.255 54.255 54.287 -0.032 RESID 102 (A): CB 18.233 18.233 18.670 -0.437 RESID 102 (A): H 8.444 8.444 8.151 0.293 RESID 103 (A): N 124.649 124.649 120.680 3.969 RESID 103 (A): HA 4.203 4.203 4.050 0.153 RESID 103 (A): C 180.431 180.431 179.076 1.355 RESID 103 (A): CA 55.545 55.545 54.291 1.254 RESID 103 (A): CB 17.534 17.534 18.415 -0.881 RESID 103 (A): H 8.397 8.397 8.086 0.311 RESID 104 (E): N 119.504 119.504 119.780 -0.276 RESID 104 (E): HA 4.076 4.076 3.964 0.112 RESID 104 (E): C 179.225 179.225 178.023 1.202 RESID 104 (E): CA 58.553 58.553 58.858 -0.305 RESID 104 (E): CB 29.870 29.870 28.958 0.912 RESID 104 (E): H 7.489 7.489 7.662 -0.173 RESID 105 (A): N 122.877 122.877 121.607 1.270 RESID 105 (A): HA 2.792 2.792 3.379 -0.587 RESID 105 (A): C 178.157 178.157 179.276 -1.119 RESID 105 (A): CA 55.098 55.098 54.463 0.635 RESID 105 (A): CB 15.570 15.570 17.006 -1.436 RESID 105 (A): H 6.793 6.793 7.291 -0.498 RESID 106 (T): N 115.245 115.245 115.606 -0.361 RESID 106 (T): HA 3.538 3.538 3.885 -0.347 RESID 106 (T): C 175.624 175.624 176.356 -0.732 RESID 106 (T): CA 67.165 67.165 66.496 0.669 RESID 106 (T): CB 68.903 68.903 68.302 0.601 RESID 106 (T): H 8.073 8.073 8.131 -0.058 RESID 107 (E): N 121.514 121.514 122.875 -1.361 RESID 107 (E): HA 3.937 3.937 3.960 -0.023 RESID 107 (E): C 178.498 178.498 178.633 -0.135 RESID 107 (E): CA 59.365 59.365 59.497 -0.132 RESID 107 (E): CB 28.844 28.844 28.929 -0.085 RESID 107 (E): H 8.091 8.091 7.956 0.135 RESID 108 (T): N 116.209 116.209 117.627 -1.418 RESID 108 (T): HA 3.935 3.935 4.026 -0.091 RESID 108 (T): C 176.043 176.043 176.868 -0.825 RESID 108 (T): CA 67.202 67.202 66.247 0.955 RESID 108 (T): CB 68.304 68.304 68.467 -0.163 RESID 108 (T): H 7.764 7.764 7.758 0.006 RESID 109 (L): N 125.420 125.420 122.087 3.333 RESID 109 (L): HA 4.056 4.056 3.877 0.179 RESID 109 (L): C 178.034 178.034 178.979 -0.945 RESID 109 (L): CA 58.424 58.424 58.659 -0.235 RESID 109 (L): CB 41.377 41.377 41.350 0.027 RESID 109 (L): H 7.919 7.919 8.740 -0.821 RESID 110 (R): N 117.180 117.180 117.611 -0.431 RESID 110 (R): HA 3.651 3.651 3.815 -0.164 RESID 110 (R): C 178.921 178.921 179.129 -0.208 RESID 110 (R): CA 60.916 60.916 59.863 1.053 RESID 110 (R): CB 30.194 30.194 29.849 0.345 RESID 110 (R): H 8.347 8.347 7.782 0.565 RESID 111 (N): N 117.043 117.043 117.897 -0.854 RESID 111 (N): HA 4.418 4.418 4.435 -0.017 RESID 111 (N): C 177.600 177.600 177.166 0.434 RESID 111 (N): CA 56.229 56.229 56.207 0.022 RESID 111 (N): CB 38.131 38.131 38.629 -0.498 RESID 111 (N): H 8.091 8.091 7.842 0.249 RESID 112 (A): N 123.200 123.200 123.482 -0.282 RESID 112 (A): HA 4.265 4.265 4.139 0.126 RESID 112 (A): C 179.976 179.976 179.479 0.497 RESID 112 (A): CA 54.637 54.637 54.998 -0.361 RESID 112 (A): CB 17.311 17.311 18.674 -1.363 RESID 112 (A): H 8.345 8.345 8.498 -0.153 RESID 113 (L): N 117.742 117.742 118.525 -0.783 RESID 113 (L): HA 4.083 4.083 4.112 -0.029 RESID 113 (L): C 177.609 177.609 179.335 -1.726 RESID 113 (L): CA 56.673 56.673 57.758 -1.085 RESID 113 (L): CB 43.640 43.640 40.629 3.011 RESID 113 (L): H 7.964 7.964 8.813 -0.849 RESID 114 (A): N 121.983 121.983 121.805 0.178 RESID 114 (A): HA 4.327 4.327 4.078 0.249 RESID 114 (A): C 179.237 179.237 178.965 0.272 RESID 114 (A): CA 54.112 54.112 54.648 -0.536 RESID 114 (A): CB 18.907 18.907 18.658 0.249 RESID 114 (A): H 8.072 8.072 7.884 0.188 RESID 115 (N): N 115.929 115.929 116.374 -0.445 RESID 115 (N): HA 4.526 4.526 4.511 0.015 RESID 115 (N): C 175.964 175.964 176.023 -0.059 RESID 115 (N): CA 54.774 54.774 55.321 -0.547 RESID 115 (N): CB 38.663 38.663 38.605 0.058 RESID 115 (N): H 8.203 8.203 8.234 -0.031 RESID 116 (N): N 117.051 117.051 115.797 1.254 RESID 116 (N): HA 4.482 4.482 4.745 -0.263 RESID 116 (N): C 175.675 175.675 175.853 -0.178 RESID 116 (N): CA 55.278 55.278 53.055 2.223 RESID 116 (N): CB 39.503 39.503 38.578 0.925 RESID 116 (N): H 7.977 7.977 7.500 0.477 RESID 117 (G): N 105.952 105.952 107.728 -1.776 RESID 117 (G): C 174.365 174.365 174.894 -0.529 RESID 117 (G): CA 46.066 46.066 46.489 -0.423 RESID 117 (G): H 8.180 8.180 7.905 0.275 RESID 118 (K): N 118.473 118.473 116.858 1.615 RESID 118 (K): HA 4.036 4.036 4.355 -0.319 RESID 118 (K): C 175.620 175.620 175.735 -0.115 RESID 118 (K): CA 58.039 58.039 56.250 1.789 RESID 118 (K): CB 32.592 32.592 32.890 -0.298 RESID 118 (K): H 7.721 7.721 8.082 -0.361 RESID 119 (F): N 114.490 114.490 118.571 -4.081 RESID 119 (F): HA 5.016 5.016 5.532 -0.516 RESID 119 (F): C 176.477 176.477 174.870 1.607 RESID 119 (F): CA 56.762 56.762 56.018 0.744 RESID 119 (F): CB 42.443 42.443 42.818 -0.375 RESID 119 (F): H 8.252 8.252 7.500 0.752 RESID 120 (T): N 118.873 118.873 118.009 0.864 RESID 120 (T): HA 4.425 4.425 4.716 -0.291 RESID 120 (T): C 173.337 173.337 173.222 0.115 RESID 120 (T): CA 62.038 62.038 61.593 0.445 RESID 120 (T): CB 70.090 70.090 69.734 0.356 RESID 120 (T): H 8.539 8.539 8.893 -0.354 RESID 121 (L): N 126.426 126.426 127.403 -0.977 RESID 121 (L): HA 5.092 5.092 4.735 0.357 RESID 121 (L): C 178.286 178.286 176.926 1.360 RESID 121 (L): CA 54.089 54.089 53.675 0.414 RESID 121 (L): CB 41.860 41.860 42.774 -0.914 RESID 121 (L): H 8.956 8.956 8.591 0.365 RESID 122 (V): N 123.765 123.765 120.275 3.490 RESID 122 (V): HA 3.947 3.947 4.343 -0.396 RESID 122 (V): C 176.891 176.891 174.590 2.301 RESID 122 (V): CA 63.412 63.412 61.455 1.957 RESID 122 (V): CB 32.472 32.472 33.484 -1.012 RESID 122 (V): H 7.932 7.932 7.788 0.144 RESID 123 (S): N 127.276 127.276 120.044 7.232 RESID 123 (S): HA 4.445 4.445 4.554 -0.109 RESID 123 (S): C 174.560 174.560 175.489 -0.929 RESID 123 (S): CA 57.975 57.975 56.323 1.652 RESID 123 (S): CB 65.428 65.428 65.139 0.289 RESID 123 (S): H 9.131 9.131 8.319 0.812 RESID 124 (A): N 124.708 124.708 124.176 0.532 RESID 124 (A): HA 4.058 4.058 4.023 0.035 RESID 124 (A): C 180.757 180.757 179.395 1.362 RESID 124 (A): CA 55.379 55.379 55.149 0.230 RESID 124 (A): CB 18.026 18.026 18.698 -0.672 RESID 124 (A): H 9.028 9.028 8.862 0.166 RESID 125 (Q): N 118.359 118.359 117.499 0.860 RESID 125 (Q): HA 4.101 4.101 3.948 0.153 RESID 125 (Q): C 178.419 178.419 177.749 0.670 RESID 125 (Q): CA 59.253 59.253 58.591 0.662 RESID 125 (Q): CB 28.174 28.174 28.337 -0.163 RESID 125 (Q): H 8.594 8.594 8.308 0.286 RESID 126 (Q): N 120.054 120.054 117.206 2.848 RESID 126 (Q): HA 3.983 3.983 4.239 -0.256 RESID 126 (Q): C 179.090 179.090 177.794 1.296 RESID 126 (Q): CA 58.929 58.929 58.169 0.760 RESID 126 (Q): CB 29.084 29.084 29.726 -0.642 RESID 126 (Q): H 7.907 7.907 7.578 0.329 RESID 127 (L): N 119.998 119.998 122.575 -2.577 RESID 127 (L): HA 3.937 3.937 3.955 -0.018 RESID 127 (L): C 177.893 177.893 178.036 -0.143 RESID 127 (L): CA 58.050 58.050 58.744 -0.694 RESID 127 (L): CB 41.704 41.704 41.824 -0.120 RESID 127 (L): H 8.100 8.100 8.587 -0.487 RESID 128 (S): N 114.373 114.373 114.298 0.075 RESID 128 (S): C 177.333 177.333 176.626 0.707 RESID 128 (S): CA 62.123 62.123 61.569 0.554 RESID 128 (S): CB 62.821 62.821 63.019 -0.198 RESID 128 (S): H 8.258 8.258 7.869 0.389 RESID 129 (M): N 120.405 120.405 120.762 -0.357 RESID 129 (M): HA 4.246 4.246 4.033 0.213 RESID 129 (M): C 178.083 178.083 178.307 -0.224 RESID 129 (M): CA 58.410 58.410 58.621 -0.211 RESID 129 (M): CB 32.333 32.333 31.983 0.350 RESID 129 (M): H 7.918 7.918 7.833 0.085 RESID 130 (A): N 122.811 122.811 122.001 0.810 RESID 130 (A): HA 4.113 4.113 3.826 0.287 RESID 130 (A): C 180.056 180.056 179.605 0.451 RESID 130 (A): CA 55.068 55.068 55.525 -0.457 RESID 130 (A): CB 19.307 19.307 17.968 1.339 RESID 130 (A): H 8.023 8.023 8.746 -0.723 RESID 131 (K): N 115.973 115.973 117.750 -1.777 RESID 131 (K): HA 3.710 3.710 3.831 -0.121 RESID 131 (K): C 178.321 178.321 179.513 -1.192 RESID 131 (K): CA 60.930 60.930 59.696 1.234 RESID 131 (K): CB 32.371 32.371 32.151 0.220 RESID 131 (K): H 8.216 8.216 8.233 -0.017 RESID 132 (Q): N 118.311 118.311 118.106 0.205 RESID 132 (Q): HA 4.209 4.209 4.298 -0.089 RESID 132 (Q): C 180.031 180.031 178.836 1.195 RESID 132 (Q): CA 59.139 59.139 58.308 0.831 RESID 132 (Q): CB 28.753 28.753 28.767 -0.014 RESID 132 (Q): H 7.814 7.814 7.928 -0.114 RESID 133 (Q): N 119.817 119.817 118.024 1.793 RESID 133 (Q): HA 4.061 4.061 4.045 0.016 RESID 133 (Q): C 177.492 177.492 178.089 -0.597 RESID 133 (Q): CA 58.553 58.553 58.474 0.079 RESID 133 (Q): CB 28.441 28.441 28.881 -0.440 RESID 133 (Q): H 8.184 8.184 8.325 -0.141 RESID 134 (L): N 118.048 118.048 114.566 3.482 RESID 134 (L): HA 4.387 4.387 4.334 0.053 RESID 134 (L): C 177.011 177.011 177.962 -0.951 RESID 134 (L): CA 54.643 54.643 55.778 -1.135 RESID 134 (L): CB 42.590 42.590 42.707 -0.117 RESID 134 (L): H 7.537 7.537 8.020 -0.483 RESID 135 (G): N 107.930 107.930 105.440 2.490 RESID 135 (G): C 174.507 174.507 174.266 0.241 RESID 135 (G): CA 46.108 46.108 44.761 1.347 RESID 135 (G): H 7.808 7.808 7.818 -0.010 RESID 136 (L): N 120.357 120.357 121.700 -1.343 RESID 136 (L): HA 4.541 4.541 4.325 0.216 RESID 136 (L): C 176.560 176.560 176.270 0.290 RESID 136 (L): CA 53.594 53.594 55.266 -1.672 RESID 136 (L): CB 42.991 42.991 42.817 0.174 RESID 136 (L): H 8.074 8.074 7.996 0.078 RESID 137 (S): N 118.417 118.417 112.003 6.414 RESID 137 (S): HA 4.730 4.730 4.906 -0.176 RESID 137 (S): C 174.656 174.656 172.932 1.724 RESID 137 (S): CA 56.467 56.467 55.785 0.682 RESID 137 (S): CB 63.455 63.455 64.623 -1.168 RESID 137 (S): H 8.852 8.852 8.523 0.329 RESID 138 (P): HA 4.225 4.225 4.319 -0.094 RESID 138 (P): C 177.560 177.560 177.257 0.303 RESID 138 (P): CA 65.266 65.266 64.606 0.660 RESID 138 (P): CB 32.096 32.096 32.279 -0.183 RESID 139 (Q): N 113.852 113.852 115.892 -2.040 RESID 139 (Q): HA 4.273 4.273 4.286 -0.013 RESID 139 (Q): C 176.293 176.293 176.034 0.259 RESID 139 (Q): CA 56.073 56.073 57.035 -0.962 RESID 139 (Q): CB 28.734 28.734 29.201 -0.468 RESID 139 (Q): H 8.024 8.024 7.972 0.052 RESID 140 (D): N 121.584 121.584 119.622 1.962 RESID 140 (D): HA 4.590 4.590 4.397 0.193 RESID 140 (D): C 176.407 176.407 176.407 0.000 RESID 140 (D): CA 55.012 55.012 56.223 -1.211 RESID 140 (D): CB 41.841 41.841 41.406 0.435 RESID 140 (D): H 7.657 7.657 7.648 0.009 RESID 141 (S): N 117.327 117.327 111.151 6.176 RESID 141 (S): HA 4.581 4.581 4.215 0.366 RESID 141 (S): C 174.638 174.638 175.091 -0.453 RESID 141 (S): CA 57.729 57.729 59.673 -1.944 RESID 141 (S): CB 64.396 64.396 63.020 1.376 RESID 141 (S): H 8.479 8.479 7.567 0.912 RESID 142 (L): N 121.973 121.973 121.385 0.588 RESID 142 (L): HA 4.100 4.100 4.237 -0.137 RESID 142 (L): C 177.284 177.284 178.380 -1.096 RESID 142 (L): CA 55.774 55.774 56.585 -0.811 RESID 142 (L): CB 41.260 41.260 42.213 -0.953 RESID 142 (L): H 9.184 9.184 8.957 0.227 RESID 143 (G): N 105.047 105.047 104.278 0.769 RESID 143 (G): C 174.932 174.932 174.605 0.327 RESID 143 (G): CA 46.219 46.219 46.398 -0.179 RESID 143 (G): H 8.279 8.279 8.954 -0.675 RESID 144 (T): N 113.208 113.208 113.831 -0.623 RESID 144 (T): HA 4.406 4.406 4.614 -0.208 RESID 144 (T): C 174.957 174.957 174.064 0.893 RESID 144 (T): CA 61.005 61.005 60.882 0.123 RESID 144 (T): CB 70.202 70.202 71.569 -1.367 RESID 144 (T): H 7.650 7.650 7.464 0.186 RESID 145 (R): N 125.189 125.189 125.491 -0.302 RESID 145 (R): HA 4.021 4.021 4.192 -0.171 RESID 145 (R): C 177.630 177.630 178.829 -1.199 RESID 145 (R): CA 59.676 59.676 59.415 0.261 RESID 145 (R): CB 29.891 29.891 29.680 0.211 RESID 145 (R): H 8.758 8.758 8.911 -0.153 RESID 146 (S): N 112.109 112.109 113.281 -1.172 RESID 146 (S): HA 4.097 4.097 4.234 -0.137 RESID 146 (S): C 177.531 177.531 176.379 1.152 RESID 146 (S): CA 61.516 61.516 61.472 0.044 RESID 146 (S): CB 62.210 62.210 62.387 -0.177 RESID 146 (S): H 8.443 8.443 8.760 -0.317 RESID 147 (K): N 122.809 122.809 121.933 0.876 RESID 147 (K): HA 4.170 4.170 4.137 0.033 RESID 147 (K): C 177.856 177.856 178.651 -0.795 RESID 147 (K): CA 58.686 58.686 58.932 -0.246 RESID 147 (K): CB 32.413 32.413 32.514 -0.101 RESID 147 (K): H 7.444 7.444 7.850 -0.406 RESID 148 (A): N 121.555 121.555 123.223 -1.668 RESID 148 (A): HA 3.890 3.890 4.080 -0.190 RESID 148 (A): C 179.284 179.284 179.137 0.147 RESID 148 (A): CA 55.571 55.571 55.029 0.542 RESID 148 (A): CB 19.343 19.343 18.576 0.767 RESID 148 (A): H 8.013 8.013 8.224 -0.211 RESID 149 (I): N 116.550 116.550 119.142 -2.592 RESID 149 (I): HA 3.530 3.530 3.611 -0.081 RESID 149 (I): C 177.584 177.584 178.170 -0.586 RESID 149 (I): CA 65.002 65.002 65.624 -0.622 RESID 149 (I): CB 37.656 37.656 37.835 -0.179 RESID 149 (I): H 8.293 8.293 8.921 -0.628 RESID 150 (G): N 106.997 106.997 108.148 -1.151 RESID 150 (G): C 176.883 176.883 175.973 0.910 RESID 150 (G): CA 47.324 47.324 47.324 0.000 RESID 150 (G): H 7.680 7.680 8.468 -0.788 RESID 151 (I): N 122.296 122.296 122.626 -0.330 RESID 151 (I): HA 3.540 3.540 3.577 -0.037 RESID 151 (I): C 177.367 177.367 177.759 -0.392 RESID 151 (I): CA 64.875 64.875 64.550 0.325 RESID 151 (I): CB 37.416 37.416 38.018 -0.602 RESID 151 (I): H 8.077 8.077 7.345 0.732 RESID 152 (A): N 120.866 120.866 122.105 -1.239 RESID 152 (A): HA 3.806 3.806 3.882 -0.076 RESID 152 (A): C 179.805 179.805 179.619 0.186 RESID 152 (A): CA 55.189 55.189 55.562 -0.373 RESID 152 (A): CB 19.407 19.407 18.362 1.045 RESID 152 (A): H 8.530 8.530 8.701 -0.171 RESID 153 (R): N 116.459 116.459 115.339 1.120 RESID 153 (R): HA 4.072 4.072 4.154 -0.082 RESID 153 (R): C 179.432 179.432 178.336 1.096 RESID 153 (R): CA 59.251 59.251 58.280 0.971 RESID 153 (R): CB 29.964 29.964 30.410 -0.446 RESID 153 (R): H 8.564 8.564 8.246 0.318 RESID 154 (N): N 119.152 119.152 116.496 2.656 RESID 154 (N): HA 4.440 4.440 4.585 -0.145 RESID 154 (N): C 177.180 177.180 176.442 0.738 RESID 154 (N): CA 56.527 56.527 54.619 1.908 RESID 154 (N): CB 39.322 39.322 38.254 1.068 RESID 154 (N): H 7.674 7.674 7.860 -0.186 RESID 155 (V): N 109.163 109.163 116.737 -7.574 RESID 155 (V): HA 4.450 4.450 4.120 0.330 RESID 155 (V): C 175.169 175.169 176.316 -1.147 RESID 155 (V): CA 60.901 60.901 62.496 -1.595 RESID 155 (V): CB 31.930 31.930 32.684 -0.754 RESID 155 (V): H 7.754 7.754 7.688 0.066 RESID 156 (G): N 109.022 109.022 107.403 1.619 RESID 156 (G): C 174.628 174.628 173.347 1.281 RESID 156 (G): CA 45.937 45.937 45.198 0.739 RESID 156 (G): H 7.590 7.590 7.827 -0.237 RESID 157 (A): N 120.391 120.391 121.555 -1.164 RESID 157 (A): HA 4.118 4.118 4.646 -0.528 RESID 157 (A): C 176.377 176.377 175.683 0.694 RESID 157 (A): CA 51.492 51.492 50.410 1.082 RESID 157 (A): CB 19.781 19.781 21.322 -1.541 RESID 157 (A): H 8.266 8.266 8.088 0.178 RESID 158 (H): N 119.967 119.967 117.427 2.540 RESID 158 (H): HA 4.493 4.493 4.926 -0.433 RESID 158 (H): C 175.363 175.363 175.395 -0.032 RESID 158 (H): CA 56.433 56.433 58.119 -1.686 RESID 158 (H): CB 31.757 31.757 32.325 -0.568 RESID 158 (H): H 8.808 8.808 9.221 -0.413 RESID 159 (Y): N 115.212 115.212 114.841 0.371 RESID 159 (Y): HA 5.720 5.720 4.869 0.851 RESID 159 (Y): C 174.383 174.383 174.515 -0.132 RESID 159 (Y): CA 55.652 55.652 57.387 -1.735 RESID 159 (Y): CB 44.483 44.483 42.615 1.868 RESID 159 (Y): H 7.873 7.873 8.002 -0.129 RESID 160 (V): N 120.870 120.870 118.571 2.299 RESID 160 (V): HA 4.793 4.793 4.786 0.007 RESID 160 (V): C 173.032 173.032 173.807 -0.775 RESID 160 (V): CA 60.534 60.534 60.131 0.403 RESID 160 (V): CB 35.619 35.619 36.387 -0.768 RESID 160 (V): H 8.907 8.907 8.925 -0.018 RESID 161 (L): N 127.713 127.713 128.423 -0.710 RESID 161 (L): HA 5.227 5.227 5.025 0.202 RESID 161 (L): C 175.029 175.029 174.963 0.066 RESID 161 (L): CA 53.214 53.214 53.258 -0.044 RESID 161 (L): CB 45.443 45.443 43.199 2.244 RESID 161 (L): H 8.679 8.679 8.853 -0.174 RESID 162 (Y): N 129.946 129.946 130.475 -0.529 RESID 162 (Y): HA 4.859 4.859 4.875 -0.016 RESID 162 (Y): C 174.999 174.999 174.728 0.271 RESID 162 (Y): CA 57.483 57.483 58.958 -1.475 RESID 162 (Y): CB 40.900 40.900 38.951 1.949 RESID 162 (Y): H 9.401 9.401 9.661 -0.260 RESID 163 (S): N 116.344 116.344 118.449 -2.105 RESID 163 (S): HA 5.549 5.549 5.292 0.257 RESID 163 (S): C 173.621 173.621 173.885 -0.264 RESID 163 (S): CA 58.315 58.315 56.580 1.735 RESID 163 (S): CB 66.774 66.774 66.802 -0.028 RESID 163 (S): H 8.765 8.765 8.437 0.328 RESID 164 (S): N 114.581 114.581 114.266 0.315 RESID 164 (S): HA 5.174 5.174 4.932 0.242 RESID 164 (S): C 172.210 172.210 172.700 -0.490 RESID 164 (S): CA 56.728 56.728 57.758 -1.030 RESID 164 (S): CB 66.224 66.224 65.797 0.427 RESID 164 (S): H 8.942 8.942 8.472 0.470 RESID 165 (A): N 126.629 126.629 121.508 5.121 RESID 165 (A): HA 5.470 5.470 5.591 -0.121 RESID 165 (A): C 174.550 174.550 175.859 -1.309 RESID 165 (A): CA 49.481 49.481 50.891 -1.410 RESID 165 (A): CB 20.010 20.010 22.607 -2.597 RESID 165 (A): H 8.780 8.780 8.274 0.506 RESID 166 (S): N 117.524 117.524 117.695 -0.171 RESID 166 (S): HA 4.440 4.440 4.819 -0.379 RESID 166 (S): C 172.972 172.972 174.580 -1.608 RESID 166 (S): CA 56.699 56.699 55.576 1.123 RESID 166 (S): CB 66.218 66.218 64.347 1.871 RESID 166 (S): H 9.376 9.376 8.888 0.488 RESID 167 (G): N 108.113 108.113 109.643 -1.530 RESID 167 (G): C 173.509 173.509 173.476 0.033 RESID 167 (G): CA 45.163 45.163 46.218 -1.055 RESID 167 (G): H 8.279 8.279 8.669 -0.390 RESID 168 (N): N 123.082 123.082 117.518 5.564 RESID 168 (N): HA 4.488 4.488 4.958 -0.470 RESID 168 (N): C 177.496 177.496 174.663 2.833 RESID 168 (N): CA 52.716 52.716 51.784 0.932 RESID 168 (N): CB 39.785 39.785 41.140 -1.355 RESID 168 (N): H 8.530 8.530 7.706 0.824 RESID 169 (V): N 125.917 125.917 124.409 1.508 RESID 169 (V): HA 3.681 3.681 3.949 -0.268 RESID 169 (V): C 175.643 175.643 176.633 -0.990 RESID 169 (V): CA 64.759 64.759 65.555 -0.796 RESID 169 (V): CB 31.835 31.835 32.112 -0.278 RESID 169 (V): H 8.959 8.959 8.672 0.287 RESID 170 (N): N 118.750 118.750 116.655 2.095 RESID 170 (N): HA 4.521 4.521 4.517 0.004 RESID 170 (N): C 175.588 175.588 173.868 1.720 RESID 170 (N): CA 54.993 54.993 55.090 -0.097 RESID 170 (N): CB 38.803 38.803 38.482 0.321 RESID 170 (N): H 8.553 8.553 8.057 0.496 RESID 171 (A): N 120.265 120.265 120.134 0.131 RESID 171 (A): HA 4.722 4.722 4.533 0.189 RESID 171 (A): C 172.344 172.344 174.461 -2.117 RESID 171 (A): CA 51.087 51.087 49.708 1.379 RESID 171 (A): CB 18.119 18.119 20.129 -2.010 RESID 171 (A): H 7.726 7.726 6.975 0.751 RESID 172 (P): HA 4.671 4.671 5.382 -0.711 RESID 172 (P): C 175.260 175.260 176.188 -0.928 RESID 172 (P): CA 63.708 63.708 61.551 2.157 RESID 172 (P): CB 32.842 32.842 33.827 -0.985 RESID 173 (T): N 115.724 115.724 116.407 -0.683 RESID 173 (T): HA 4.610 4.610 4.505 0.105 RESID 173 (T): C 173.912 173.912 174.044 -0.132 RESID 173 (T): CA 61.959 61.959 62.943 -0.984 RESID 173 (T): CB 70.177 70.177 69.366 0.811 RESID 173 (T): H 8.795 8.795 8.887 -0.092 RESID 174 (L): N 129.818 129.818 131.095 -1.277 RESID 174 (L): HA 5.173 5.173 5.279 -0.106 RESID 174 (L): C 174.373 174.373 175.526 -1.153 RESID 174 (L): CA 53.342 53.342 53.773 -0.431 RESID 174 (L): CB 44.696 44.696 42.492 2.204 RESID 174 (L): H 9.348 9.348 9.337 0.011 RESID 175 (Q): N 124.824 124.824 128.168 -3.344 RESID 175 (Q): HA 5.249 5.249 4.644 0.605 RESID 175 (Q): C 175.058 175.058 175.047 0.011 RESID 175 (Q): CA 54.216 54.216 55.901 -1.685 RESID 175 (Q): CB 32.040 32.040 29.128 2.912 RESID 175 (Q): H 9.125 9.125 8.875 0.250 RESID 176 (M): N 121.856 121.856 123.116 -1.260 RESID 176 (M): HA 5.566 5.566 5.737 -0.171 RESID 176 (M): C 175.098 175.098 175.587 -0.489 RESID 176 (M): CA 54.701 54.701 53.887 0.814 RESID 176 (M): CB 38.939 38.939 37.444 1.496 RESID 176 (M): H 8.568 8.568 9.042 -0.474 RESID 177 (Q): N 118.183 118.183 120.451 -2.268 RESID 177 (Q): HA 5.036 5.036 4.638 0.398 RESID 177 (Q): C 173.115 173.115 173.182 -0.067 RESID 177 (Q): CA 55.541 55.541 56.131 -0.590 RESID 177 (Q): CB 33.539 33.539 32.707 0.832 RESID 177 (Q): H 9.143 9.143 9.119 0.024 RESID 178 (L): N 125.893 125.893 130.073 -4.180 RESID 178 (L): HA 5.226 5.226 5.358 -0.132 RESID 178 (L): C 173.835 173.835 174.992 -1.157 RESID 178 (L): CA 53.629 53.629 53.662 -0.033 RESID 178 (L): CB 45.966 45.966 44.149 1.817 RESID 178 (L): H 9.370 9.370 9.533 -0.163 RESID 179 (M): N 128.662 128.662 126.533 2.129 RESID 179 (M): HA 5.302 5.302 5.068 0.234 RESID 179 (M): C 175.640 175.640 174.801 0.839 RESID 179 (M): CA 54.025 54.025 54.633 -0.608 RESID 179 (M): CB 37.724 37.724 34.133 3.591 RESID 179 (M): H 9.795 9.795 8.536 1.259 RESID 180 (L): N 129.401 129.401 128.731 0.670 RESID 180 (L): HA 4.597 4.597 4.163 0.434 RESID 180 (L): C 176.629 176.629 175.921 0.708 RESID 180 (L): CA 54.600 54.600 54.940 -0.340 RESID 180 (L): CB 43.561 43.561 41.775 1.786 RESID 180 (L): H 9.019 9.019 9.101 -0.082 RESID 181 (V): N 130.670 130.670 127.285 3.385 RESID 181 (V): HA 3.304 3.304 3.833 -0.529 RESID 181 (V): C 176.273 176.273 176.789 -0.516 RESID 181 (V): CA 66.944 66.944 64.764 2.180 RESID 181 (V): CB 31.684 31.684 32.024 -0.340 RESID 181 (V): H 7.959 7.959 8.248 -0.289 RESID 182 (Q): N 115.912 115.912 117.061 -1.149 RESID 182 (Q): HA 3.982 3.982 4.067 -0.085 RESID 182 (Q): C 176.209 176.209 176.981 -0.772 RESID 182 (Q): CA 58.952 58.952 57.793 1.159 RESID 182 (Q): CB 29.156 29.156 28.697 0.459 RESID 182 (Q): H 8.373 8.373 8.178 0.195 RESID 183 (T): N 100.063 100.063 106.943 -6.880 RESID 183 (T): HA 4.585 4.585 4.483 0.102 RESID 183 (T): C 176.095 176.095 175.503 0.592 RESID 183 (T): CA 60.321 60.321 61.888 -1.567 RESID 183 (T): CB 71.074 71.074 70.830 0.244 RESID 183 (T): H 6.533 6.533 7.364 -0.831 RESID 184 (G): N 111.971 111.971 112.339 -0.368 RESID 184 (G): C 173.110 173.110 173.054 0.056 RESID 184 (G): CA 45.914 45.914 45.218 0.696 RESID 184 (G): H 8.490 8.490 8.536 -0.046 RESID 185 (E): N 118.233 118.233 118.057 0.176 RESID 185 (E): HA 4.320 4.320 4.690 -0.370 RESID 185 (E): C 175.662 175.662 175.438 0.224 RESID 185 (E): CA 55.482 55.482 53.797 1.685 RESID 185 (E): CB 31.430 31.430 31.957 -0.527 RESID 185 (E): H 7.600 7.600 7.659 -0.059 RESID 186 (I): N 123.086 123.086 122.681 0.405 RESID 186 (I): HA 4.561 4.561 4.392 0.169 RESID 186 (I): C 177.050 177.050 176.714 0.336 RESID 186 (I): CA 59.694 59.694 60.161 -0.467 RESID 186 (I): CB 35.584 35.584 36.652 -1.068 RESID 186 (I): H 8.821 8.821 8.683 0.138 RESID 187 (I): N 123.581 123.581 124.185 -0.604 RESID 187 (I): HA 4.559 4.559 4.517 0.042 RESID 187 (I): C 175.495 175.495 174.545 0.950 RESID 187 (I): CA 60.955 60.955 61.957 -1.002 RESID 187 (I): CB 39.334 39.334 39.931 -0.597 RESID 187 (I): H 8.785 8.785 9.079 -0.294 RESID 188 (W): N 121.352 121.352 120.713 0.639 RESID 188 (W): HA 4.532 4.532 4.977 -0.445 RESID 188 (W): C 173.125 173.125 173.902 -0.777 RESID 188 (W): CA 59.075 59.075 57.573 1.502 RESID 188 (W): CB 31.348 31.348 33.286 -1.938 RESID 188 (W): H 7.691 7.691 7.913 -0.222 RESID 189 (S): N 121.263 121.263 116.867 4.396 RESID 189 (S): HA 4.536 4.536 3.843 0.693 RESID 189 (S): C 171.152 171.152 171.469 -0.317 RESID 189 (S): CA 56.768 56.768 56.415 0.353 RESID 189 (S): CB 65.792 65.792 66.159 -0.367 RESID 189 (S): H 6.981 6.981 7.550 -0.569 RESID 190 (G): N 107.507 107.507 104.978 2.529 RESID 190 (G): C 171.156 171.156 171.774 -0.618 RESID 190 (G): CA 45.040 45.040 45.147 -0.107 RESID 190 (G): H 7.815 7.815 8.235 -0.420 RESID 191 (K): N 119.422 119.422 118.511 0.911 RESID 191 (K): HA 5.649 5.649 5.463 0.186 RESID 191 (K): C 175.758 175.758 175.194 0.564 RESID 191 (K): CA 54.875 54.875 55.346 -0.471 RESID 191 (K): CB 36.761 36.761 36.464 0.297 RESID 191 (K): H 8.293 8.293 8.279 0.014 RESID 192 (G): N 110.603 110.603 107.962 2.641 RESID 192 (G): C 171.192 171.192 173.130 -1.938 RESID 192 (G): CA 45.379 45.379 45.354 0.025 RESID 192 (G): H 8.914 8.914 8.616 0.298 RESID 193 (A): N 125.444 125.444 130.269 -4.825 RESID 193 (A): HA 4.685 4.685 4.939 -0.254 RESID 193 (A): C 176.861 176.861 177.521 -0.660 RESID 193 (A): CA 52.205 52.205 51.726 0.479 RESID 193 (A): CB 20.243 20.243 18.809 1.434 RESID 193 (A): H 8.360 8.360 8.581 -0.221 RESID 194 (V): N 122.659 122.659 121.371 1.288 RESID 194 (V): HA 4.220 4.220 4.286 -0.066 RESID 194 (V): C 175.385 175.385 174.659 0.726 RESID 194 (V): CA 61.252 61.252 60.489 0.763 RESID 194 (V): CB 32.846 32.846 33.843 -0.996 RESID 194 (V): H 8.279 8.279 8.773 -0.494 RESID 195 (S): N 122.496 122.496 118.118 4.378 RESID 195 (S): HA 4.769 4.769 4.487 0.282 RESID 195 (S): C 174.298 174.298 172.774 1.524 RESID 195 (S): CA 57.364 57.364 56.962 0.402 RESID 195 (S): CB 64.988 64.988 64.673 0.315 RESID 195 (S): H 9.140 9.140 7.911 1.229 RESID 196 (Q): N 122.315 122.315 120.387 1.928 RESID 196 (Q): HA 4.530 4.530 4.077 0.453 RESID 196 (Q): C 175.370 175.370 174.755 0.615 RESID 196 (Q): CA 56.084 56.084 54.648 1.436 RESID 196 (Q): CB 30.901 30.901 30.299 0.602 RESID 196 (Q): H 8.700 8.700 8.400 0.300 N HA C CA CB H RESID 4 (M): 0.391 0.043 -1.008 -0.237 -0.484 0.297 RESID 5 (V): -1.940 -0.054 1.909 -0.095 2.630 -0.250 RESID 6 (G): 0.638 ----- 0.519 0.393 ----- 0.726 RESID 7 (Q): -1.048 ----- -0.182 0.635 0.357 0.267 RESID 8 (R): 4.139 0.100 0.978 -0.231 1.669 -0.042 RESID 9 (E): 2.071 ----- -0.651 0.304 -1.323 0.162 RESID 12 (P): ----- -0.055 0.457 -0.046 0.188 ----- RESID 13 (V): 2.879 0.203 1.358 -0.813 0.594 -0.034 RESID 14 (E): 0.044 -0.164 0.982 -0.759 0.043 -0.302 RESID 15 (E): ----- -0.190 1.199 0.493 -1.371 ----- RESID 16 (V): 1.151 -0.100 0.322 -0.341 0.382 -0.229 RESID 17 (K): -3.326 -0.063 -1.312 -0.055 0.858 -0.086 RESID 23 (P): ----- 0.015 0.287 0.304 -0.297 ----- RESID 24 (A): -0.340 0.081 0.287 -0.690 1.390 -0.115 RESID 25 (E): -2.338 0.171 -1.315 -3.308 0.245 -0.489 RESID 29 (P): ----- -0.109 ----- -0.539 -0.388 ----- RESID 30 (V): -3.070 ----- ----- -0.107 -1.008 0.053 RESID 31 (P): ----- ----- 0.706 ----- ----- ----- RESID 32 (T): 0.864 0.007 -0.603 0.496 0.459 0.086 RESID 33 (V): 7.716 ----- 0.026 -1.812 2.346 -0.101 RESID 34 (P): ----- -0.064 0.376 -0.048 -0.231 ----- RESID 35 (S): -0.830 0.052 -0.983 0.444 0.327 0.174 RESID 36 (V): 2.202 ----- -0.414 -0.950 1.581 -0.028 RESID 37 (P): ----- 0.041 0.194 -0.719 0.017 ----- RESID 38 (T): -0.485 0.066 -0.297 -1.162 0.922 0.023 RESID 39 (I): -4.534 -0.015 -0.587 -0.185 -0.241 -0.254 RESID 43 (P): ----- -0.016 -0.208 0.217 0.663 ----- RESID 44 (G): -3.875 ----- -0.809 0.242 ----- -0.075 RESID 45 (P): ----- -0.163 0.173 0.873 -0.502 ----- RESID 46 (I): -0.113 0.215 0.402 -1.947 0.720 -0.171 RESID 47 (E): 5.757 0.158 0.121 -0.731 -0.259 0.242 RESID 48 (H): -3.379 0.205 -0.226 -0.937 -1.360 0.002 RESID 49 (E): 2.346 -0.108 0.018 0.494 -0.802 0.008 RESID 50 (D): -4.627 -0.322 0.166 0.395 0.237 -0.120 RESID 51 (Q): 1.323 ----- -0.254 -1.339 0.445 0.062 RESID 52 (T): 3.330 -0.056 0.152 0.192 0.033 0.538 RESID 53 (A): 0.814 -0.149 -0.895 1.050 -0.626 -0.177 RESID 57 (P): ----- 0.010 0.865 0.277 -0.296 ----- RESID 58 (H): 2.077 -0.194 -1.250 -0.429 -2.523 0.138 RESID 59 (I): 2.905 -0.264 -1.001 -0.255 -0.016 -0.368 RESID 60 (R): 2.440 -0.172 -0.458 -0.910 0.585 -0.242 RESID 61 (H): 2.843 -0.146 0.106 -0.938 -2.019 0.097 RESID 62 (Y): -1.081 -0.024 1.017 2.239 -2.104 -0.221 RESID 63 (D): -0.927 0.456 1.090 -1.456 -0.743 0.380 RESID 64 (W): -0.795 0.157 0.986 -0.506 0.562 -0.452 RESID 65 (N): 0.496 -0.239 -0.455 1.612 1.479 0.426 RESID 66 (G): 0.038 ----- 1.214 1.484 ----- 0.683 RESID 67 (A): -3.903 0.130 0.640 -0.069 1.041 -0.757 RESID 68 (M): -3.721 -0.018 -0.715 -0.258 0.595 -0.121 RESID 69 (Q): 0.184 -0.034 -0.457 0.765 -0.980 0.644 RESID 70 (P): ----- 0.058 1.232 0.019 -0.174 ----- RESID 71 (M): -0.859 -0.264 -1.131 1.102 0.991 -1.267 RESID 72 (V): -2.296 -0.089 -1.074 0.369 0.126 -0.583 RESID 73 (S): -1.512 -0.091 1.563 0.809 -0.329 -0.422 RESID 74 (K): 1.928 -0.177 -0.385 0.596 -0.246 0.162 RESID 75 (M): 2.756 -0.606 0.123 0.952 0.763 -0.216 RESID 76 (L): -2.519 -0.544 0.483 1.906 -0.379 0.148 RESID 77 (G): -1.922 ----- 0.207 0.053 ----- -0.076 RESID 78 (A): 1.085 -0.276 0.947 1.220 -1.863 0.191 RESID 79 (D): 0.990 -0.212 1.258 0.955 -0.891 -0.198 RESID 80 (G): -2.230 ----- 1.126 0.398 ----- 0.337 RESID 81 (V): 1.108 -1.108 0.473 2.539 -1.814 0.081 RESID 82 (T): 2.429 -0.132 0.997 -0.097 -1.473 -0.106 RESID 83 (A): 2.989 0.147 -0.346 0.072 -0.080 0.094 RESID 84 (G): -1.400 ----- 0.695 0.636 ----- -0.338 RESID 85 (S): -0.998 0.373 -1.740 1.404 0.155 0.029 RESID 86 (V): 0.489 0.485 1.711 1.371 -0.068 1.201 RESID 87 (L): -0.262 0.290 -0.373 0.905 4.585 0.360 RESID 88 (L): -1.368 0.083 -1.867 -0.016 2.653 0.275 RESID 89 (V): 5.627 0.012 -0.352 0.523 0.282 1.006 RESID 90 (D): -0.603 0.065 -0.552 0.113 -0.496 -0.603 RESID 91 (S): -0.052 -0.017 -0.871 -1.034 0.105 -0.640 RESID 92 (V): -1.991 -0.051 0.540 -1.687 -0.415 -1.050 RESID 93 (N): 4.176 -0.000 0.802 0.213 -0.366 -0.123 RESID 94 (N): 3.267 -0.063 -0.720 0.672 -0.408 0.296 RESID 95 (R): 4.317 0.087 0.213 -0.628 -1.523 0.269 RESID 96 (T): -4.235 0.781 -0.844 -0.569 1.546 0.338 RESID 97 (N): -2.484 0.085 0.415 -1.132 -1.468 -0.377 RESID 98 (G): 1.752 ----- -0.662 1.894 ----- 0.918 RESID 99 (S): 0.640 -0.909 -1.259 1.327 -0.805 0.213 RESID 100 (L): 2.617 -0.264 -1.025 1.133 -0.007 -0.936 RESID 101 (N): 0.867 0.290 -0.113 -0.128 -1.206 0.298 RESID 102 (A): 3.328 -0.124 1.034 -0.032 -0.437 0.293 RESID 103 (A): 3.969 0.153 1.355 1.254 -0.881 0.311 RESID 104 (E): -0.276 0.112 1.202 -0.305 0.912 -0.173 RESID 105 (A): 1.270 -0.587 -1.119 0.635 -1.436 -0.498 RESID 106 (T): -0.361 -0.347 -0.732 0.669 0.601 -0.058 RESID 107 (E): -1.361 -0.023 -0.135 -0.132 -0.085 0.135 RESID 108 (T): -1.418 -0.091 -0.825 0.955 -0.163 0.006 RESID 109 (L): 3.333 0.179 -0.945 -0.235 0.027 -0.821 RESID 110 (R): -0.431 -0.164 -0.208 1.053 0.345 0.565 RESID 111 (N): -0.854 -0.017 0.434 0.022 -0.498 0.249 RESID 112 (A): -0.282 0.126 0.497 -0.361 -1.363 -0.153 RESID 113 (L): -0.783 -0.029 -1.726 -1.085 3.011 -0.849 RESID 114 (A): 0.178 0.249 0.272 -0.536 0.249 0.188 RESID 115 (N): -0.445 0.015 -0.059 -0.547 0.058 -0.031 RESID 116 (N): 1.254 -0.263 -0.178 2.223 0.925 0.477 RESID 117 (G): -1.776 ----- -0.529 -0.423 ----- 0.275 RESID 118 (K): 1.615 -0.319 -0.115 1.789 -0.298 -0.361 RESID 119 (F): -4.081 -0.516 1.607 0.744 -0.375 0.752 RESID 120 (T): 0.864 -0.291 0.115 0.445 0.356 -0.354 RESID 121 (L): -0.977 0.357 1.360 0.414 -0.914 0.365 RESID 122 (V): 3.490 -0.396 2.301 1.957 -1.012 0.144 RESID 123 (S): 7.232 -0.109 -0.929 1.652 0.289 0.812 RESID 124 (A): 0.532 0.035 1.362 0.230 -0.672 0.166 RESID 125 (Q): 0.860 0.153 0.670 0.662 -0.163 0.286 RESID 126 (Q): 2.848 -0.256 1.296 0.760 -0.642 0.329 RESID 127 (L): -2.577 -0.018 -0.143 -0.694 -0.120 -0.487 RESID 128 (S): 0.075 ----- 0.707 0.554 -0.198 0.389 RESID 129 (M): -0.357 0.213 -0.224 -0.211 0.350 0.085 RESID 130 (A): 0.810 0.287 0.451 -0.457 1.339 -0.723 RESID 131 (K): -1.777 -0.121 -1.192 1.234 0.220 -0.017 RESID 132 (Q): 0.205 -0.089 1.195 0.831 -0.014 -0.114 RESID 133 (Q): 1.793 0.016 -0.597 0.079 -0.440 -0.141 RESID 134 (L): 3.482 0.053 -0.951 -1.135 -0.117 -0.483 RESID 135 (G): 2.490 ----- 0.241 1.347 ----- -0.010 RESID 136 (L): -1.343 0.216 0.290 -1.672 0.174 0.078 RESID 137 (S): 6.414 -0.176 1.724 0.682 -1.168 0.329 RESID 138 (P): ----- -0.094 0.303 0.660 -0.183 ----- RESID 139 (Q): -2.040 -0.013 0.259 -0.962 -0.468 0.052 RESID 140 (D): 1.962 0.193 0.000 -1.211 0.435 0.009 RESID 141 (S): 6.176 0.366 -0.453 -1.944 1.376 0.912 RESID 142 (L): 0.588 -0.137 -1.096 -0.811 -0.953 0.227 RESID 143 (G): 0.769 ----- 0.327 -0.179 ----- -0.675 RESID 144 (T): -0.623 -0.208 0.893 0.123 -1.367 0.186 RESID 145 (R): -0.302 -0.171 -1.199 0.261 0.211 -0.153 RESID 146 (S): -1.172 -0.137 1.152 0.044 -0.177 -0.317 RESID 147 (K): 0.876 0.033 -0.795 -0.246 -0.101 -0.406 RESID 148 (A): -1.668 -0.190 0.147 0.542 0.767 -0.211 RESID 149 (I): -2.592 -0.081 -0.586 -0.622 -0.179 -0.628 RESID 150 (G): -1.151 ----- 0.910 0.000 ----- -0.788 RESID 151 (I): -0.330 -0.037 -0.392 0.325 -0.602 0.732 RESID 152 (A): -1.239 -0.076 0.186 -0.373 1.045 -0.171 RESID 153 (R): 1.120 -0.082 1.096 0.971 -0.446 0.318 RESID 154 (N): 2.656 -0.145 0.738 1.908 1.068 -0.186 RESID 155 (V): -7.574 0.330 -1.147 -1.595 -0.754 0.066 RESID 156 (G): 1.619 ----- 1.281 0.739 ----- -0.237 RESID 157 (A): -1.164 -0.528 0.694 1.082 -1.541 0.178 RESID 158 (H): 2.540 -0.433 -0.032 -1.686 -0.568 -0.413 RESID 159 (Y): 0.371 0.851 -0.132 -1.735 1.868 -0.129 RESID 160 (V): 2.299 0.007 -0.775 0.403 -0.768 -0.018 RESID 161 (L): -0.710 0.202 0.066 -0.044 2.244 -0.174 RESID 162 (Y): -0.529 -0.016 0.271 -1.475 1.949 -0.260 RESID 163 (S): -2.105 0.257 -0.264 1.735 -0.028 0.328 RESID 164 (S): 0.315 0.242 -0.490 -1.030 0.427 0.470 RESID 165 (A): 5.121 -0.121 -1.309 -1.410 -2.597 0.506 RESID 166 (S): -0.171 -0.379 -1.608 1.123 1.871 0.488 RESID 167 (G): -1.530 ----- 0.033 -1.055 ----- -0.390 RESID 168 (N): 5.564 -0.470 2.833 0.932 -1.355 0.824 RESID 169 (V): 1.508 -0.268 -0.990 -0.796 -0.278 0.287 RESID 170 (N): 2.095 0.004 1.720 -0.097 0.321 0.496 RESID 171 (A): 0.131 0.189 -2.117 1.379 -2.010 0.751 RESID 172 (P): ----- -0.711 -0.928 2.157 -0.985 ----- RESID 173 (T): -0.683 0.105 -0.132 -0.984 0.811 -0.092 RESID 174 (L): -1.277 -0.106 -1.153 -0.431 2.204 0.011 RESID 175 (Q): -3.344 0.605 0.011 -1.685 2.912 0.250 RESID 176 (M): -1.260 -0.171 -0.489 0.814 1.496 -0.474 RESID 177 (Q): -2.268 0.398 -0.067 -0.590 0.832 0.024 RESID 178 (L): -4.180 -0.132 -1.157 -0.033 1.817 -0.163 RESID 179 (M): 2.129 0.234 0.839 -0.608 3.591 1.259 RESID 180 (L): 0.670 0.434 0.708 -0.340 1.786 -0.082 RESID 181 (V): 3.385 -0.529 -0.516 2.180 -0.340 -0.289 RESID 182 (Q): -1.149 -0.085 -0.772 1.159 0.459 0.195 RESID 183 (T): -6.880 0.102 0.592 -1.567 0.244 -0.831 RESID 184 (G): -0.368 ----- 0.056 0.696 ----- -0.046 RESID 185 (E): 0.176 -0.370 0.224 1.685 -0.527 -0.059 RESID 186 (I): 0.405 0.169 0.336 -0.467 -1.068 0.138 RESID 187 (I): -0.604 0.042 0.950 -1.002 -0.597 -0.294 RESID 188 (W): 0.639 -0.445 -0.777 1.502 -1.938 -0.222 RESID 189 (S): 4.396 0.693 -0.317 0.353 -0.367 -0.569 RESID 190 (G): 2.529 ----- -0.618 -0.107 ----- -0.420 RESID 191 (K): 0.911 0.186 0.564 -0.471 0.297 0.014 RESID 192 (G): 2.641 ----- -1.938 0.025 ----- 0.298 RESID 193 (A): -4.825 -0.254 -0.660 0.479 1.434 -0.221 RESID 194 (V): 1.288 -0.066 0.726 0.763 -0.996 -0.494 RESID 195 (S): 4.378 0.282 1.524 0.402 0.315 1.229 RESID 196 (Q): 1.928 0.453 0.615 1.436 0.602 0.300 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 164 Average Difference: -0.335 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 186 Average Difference: 0.002 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 176 Average Difference: -0.037 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 177 Average Difference: -0.108 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 161 Average Difference: -0.055 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 164 Average Difference: -0.011 +/- 0.435 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.319 0.355 RESID 3 (H): C 173.984 173.984 174.459 -0.475 RESID 3 (H): CA 55.399 55.399 56.252 -0.853 RESID 3 (H): CB 29.078 29.078 30.093 -1.015 RESID 4 (M): N 122.806 122.806 122.253 0.553 RESID 4 (M): HA 4.485 4.485 4.189 0.296 RESID 4 (M): C 175.849 175.849 176.808 -0.959 RESID 4 (M): CA 55.353 55.353 56.173 -0.820 RESID 4 (M): CB 33.158 33.158 32.806 0.352 RESID 4 (M): H 8.424 8.424 8.030 0.394 RESID 5 (V): N 122.038 122.038 119.928 2.110 RESID 5 (V): HA 4.075 4.075 3.615 0.460 RESID 5 (V): C 176.576 176.576 175.608 0.968 RESID 5 (V): CA 62.630 62.630 63.682 -1.052 RESID 5 (V): CB 32.769 32.769 31.203 1.566 RESID 5 (V): H 8.226 8.226 8.757 -0.531 RESID 6 (G): N 112.836 112.836 106.665 6.171 RESID 6 (G): C 173.893 173.893 174.377 -0.484 RESID 6 (G): CA 45.246 45.246 45.033 0.213 RESID 6 (G): H 8.502 8.502 7.692 0.810 RESID 7 (Q): N 119.793 119.793 117.975 1.818 RESID 7 (Q): C 175.757 175.757 175.330 0.427 RESID 7 (Q): CA 55.645 55.645 56.797 -1.152 RESID 7 (Q): CB 29.790 29.790 28.962 0.828 RESID 7 (Q): H 8.116 8.116 7.818 0.298 RESID 8 (R): N 122.587 122.587 117.273 5.314 RESID 8 (R): HA 4.313 4.313 4.096 0.217 RESID 8 (R): C 175.932 175.932 174.679 1.253 RESID 8 (R): CA 56.069 56.069 57.914 -1.845 RESID 8 (R): CB 30.942 30.942 28.275 2.667 RESID 8 (R): H 8.398 8.398 8.651 -0.253 RESID 9 (E): N 123.302 123.302 119.866 3.436 RESID 9 (E): C 174.195 174.195 174.917 -0.722 RESID 9 (E): CA 54.026 54.026 53.853 0.173 RESID 9 (E): CB 29.231 29.231 30.919 -1.688 RESID 9 (E): H 8.391 8.391 8.068 0.323 RESID 12 (P): HA 4.419 4.419 4.426 -0.007 RESID 12 (P): C 176.901 176.901 176.087 0.814 RESID 12 (P): CA 63.035 63.035 63.129 -0.094 RESID 12 (P): CB 32.013 32.013 32.005 0.008 RESID 13 (V): N 120.126 120.126 120.311 -0.185 RESID 13 (V): HA 4.045 4.045 4.137 -0.092 RESID 13 (V): C 176.109 176.109 176.413 -0.304 RESID 13 (V): CA 62.376 62.376 62.975 -0.599 RESID 13 (V): CB 32.756 32.756 32.928 -0.172 RESID 13 (V): H 8.122 8.122 8.235 -0.113 RESID 14 (E): N 124.120 124.120 123.143 0.977 RESID 14 (E): HA 4.318 4.318 4.270 0.048 RESID 14 (E): C 175.866 175.866 176.266 -0.400 RESID 14 (E): CA 55.975 55.975 56.791 -0.816 RESID 14 (E): CB 29.928 29.928 29.270 0.658 RESID 14 (E): H 8.363 8.363 8.669 -0.306 RESID 15 (E): HA 4.306 4.306 4.364 -0.058 RESID 15 (E): C 175.899 175.899 176.026 -0.127 RESID 15 (E): CA 56.101 56.101 55.866 0.235 RESID 15 (E): CB 29.999 29.999 28.550 1.449 RESID 16 (V): N 122.468 122.468 124.391 -1.923 RESID 16 (V): HA 4.057 4.057 4.005 0.052 RESID 16 (V): C 175.740 175.740 175.911 -0.171 RESID 16 (V): CA 62.320 62.320 62.704 -0.384 RESID 16 (V): CB 32.687 32.687 32.176 0.511 RESID 16 (V): H 8.176 8.176 8.158 0.018 RESID 17 (K): N 126.968 126.968 130.877 -3.909 RESID 17 (K): HA 4.597 4.597 4.515 0.082 RESID 17 (K): C 174.199 174.199 175.693 -1.494 RESID 17 (K): CA 53.895 53.895 53.550 0.345 RESID 17 (K): CB 32.620 32.620 32.006 0.614 RESID 17 (K): H 8.369 8.369 8.603 -0.234 RESID 23 (P): HA 4.382 4.382 4.356 0.026 RESID 23 (P): C 176.407 176.407 175.536 0.871 RESID 23 (P): CA 63.038 63.038 63.069 -0.031 RESID 23 (P): CB 32.117 32.117 32.173 -0.056 RESID 24 (A): N 124.440 124.440 124.972 -0.532 RESID 24 (A): HA 4.278 4.278 4.510 -0.232 RESID 24 (A): C 177.471 177.471 176.375 1.096 RESID 24 (A): CA 52.324 52.324 51.911 0.413 RESID 24 (A): CB 19.340 19.340 21.252 -1.912 RESID 24 (A): H 8.345 8.345 8.116 0.229 RESID 25 (E): N 120.662 120.662 122.350 -1.688 RESID 25 (E): HA 4.612 4.612 4.201 0.411 RESID 25 (E): C 174.313 174.313 175.130 -0.817 RESID 25 (E): CA 53.742 53.742 56.168 -2.426 RESID 25 (E): CB 29.088 29.088 29.037 0.051 RESID 25 (E): H 8.219 8.219 8.616 -0.397 RESID 29 (P): HA 4.419 4.419 4.492 -0.073 RESID 29 (P): CA 62.995 62.995 62.656 0.339 RESID 29 (P): CB 32.062 32.062 30.648 1.414 RESID 30 (V): N 121.551 121.551 121.725 -0.174 RESID 30 (V): CA 59.806 59.806 60.200 -0.394 RESID 30 (V): CB 32.511 32.511 31.377 1.134 RESID 30 (V): H 8.161 8.161 7.623 0.538 RESID 31 (P): C 176.894 176.894 176.263 0.631 RESID 32 (T): N 115.226 115.226 117.472 -2.246 RESID 32 (T): HA 4.276 4.276 4.357 -0.081 RESID 32 (T): C 174.345 174.345 174.959 -0.614 RESID 32 (T): CA 61.925 61.925 61.269 0.656 RESID 32 (T): CB 69.930 69.930 69.762 0.168 RESID 32 (T): H 8.184 8.184 7.857 0.327 RESID 33 (V): N 123.624 123.624 120.989 2.635 RESID 33 (V): C 174.291 174.291 174.119 0.172 RESID 33 (V): CA 59.600 59.600 61.921 -2.321 RESID 33 (V): CB 32.697 32.697 32.137 0.560 RESID 33 (V): H 8.097 8.097 8.317 -0.220 RESID 34 (P): HA 4.425 4.425 4.535 -0.110 RESID 34 (P): C 176.745 176.745 175.889 0.856 RESID 34 (P): CA 63.203 63.203 63.025 0.178 RESID 34 (P): CB 32.217 32.217 32.572 -0.355 RESID 35 (S): N 116.407 116.407 115.508 0.899 RESID 35 (S): HA 4.427 4.427 4.540 -0.113 RESID 35 (S): C 174.178 174.178 174.137 0.041 RESID 35 (S): CA 58.196 58.196 57.433 0.763 RESID 35 (S): CB 63.911 63.911 63.739 0.172 RESID 35 (S): H 8.316 8.316 8.246 0.070 RESID 36 (V): N 122.591 122.591 122.977 -0.386 RESID 36 (V): C 174.385 174.385 174.760 -0.375 RESID 36 (V): CA 59.656 59.656 59.794 -0.138 RESID 36 (V): CB 32.719 32.719 31.313 1.406 RESID 36 (V): H 8.047 8.047 8.380 -0.333 RESID 37 (P): HA 4.421 4.421 4.556 -0.135 RESID 37 (P): C 176.894 176.894 176.921 -0.027 RESID 37 (P): CA 63.203 63.203 63.635 -0.432 RESID 37 (P): CB 32.217 32.217 32.023 0.194 RESID 38 (T): N 115.193 115.193 115.948 -0.755 RESID 38 (T): HA 4.273 4.273 4.308 -0.035 RESID 38 (T): C 174.267 174.267 174.398 -0.131 RESID 38 (T): CA 61.924 61.924 62.766 -0.842 RESID 38 (T): CB 69.928 69.928 69.766 0.162 RESID 38 (T): H 8.185 8.185 7.623 0.562 RESID 39 (I): N 124.643 124.643 125.800 -1.157 RESID 39 (I): HA 4.488 4.488 4.344 0.144 RESID 39 (I): C 174.378 174.378 175.328 -0.950 RESID 39 (I): CA 58.549 58.549 59.422 -0.873 RESID 39 (I): CB 38.787 38.787 37.637 1.150 RESID 39 (I): H 8.105 8.105 8.493 -0.388 RESID 43 (P): HA 4.436 4.436 4.506 -0.070 RESID 43 (P): C 177.013 177.013 176.350 0.663 RESID 43 (P): CA 63.271 63.271 62.909 0.362 RESID 43 (P): CB 32.178 32.178 32.406 -0.228 RESID 44 (G): N 109.111 109.111 108.633 0.478 RESID 44 (G): C 171.702 171.702 172.912 -1.210 RESID 44 (G): CA 44.517 44.517 43.809 0.708 RESID 44 (G): H 8.193 8.193 8.355 -0.162 RESID 45 (P): HA 4.424 4.424 4.601 -0.177 RESID 45 (P): C 176.988 176.988 177.252 -0.264 RESID 45 (P): CA 63.072 63.072 62.263 0.809 RESID 45 (P): CB 32.063 32.063 32.445 -0.382 RESID 46 (I): N 120.850 120.850 120.576 0.274 RESID 46 (I): HA 4.097 4.097 3.907 0.190 RESID 46 (I): C 176.217 176.217 176.315 -0.098 RESID 46 (I): CA 61.129 61.129 62.265 -1.136 RESID 46 (I): CB 38.700 38.700 37.527 1.173 RESID 46 (I): H 8.165 8.165 8.080 0.085 RESID 47 (E): N 124.520 124.520 120.131 4.389 RESID 47 (E): HA 4.288 4.288 4.110 0.178 RESID 47 (E): C 175.841 175.841 176.106 -0.265 RESID 47 (E): CA 56.080 56.080 56.352 -0.272 RESID 47 (E): CB 29.777 29.777 29.455 0.322 RESID 47 (E): H 8.356 8.356 8.365 -0.009 RESID 48 (H): N 119.469 119.469 121.904 -2.435 RESID 48 (H): HA 4.673 4.673 4.634 0.039 RESID 48 (H): C 174.208 174.208 174.510 -0.302 RESID 48 (H): CA 55.247 55.247 55.818 -0.571 RESID 48 (H): CB 29.080 29.080 30.883 -1.803 RESID 48 (H): H 8.490 8.490 8.073 0.417 RESID 49 (E): N 122.320 122.320 119.853 2.467 RESID 49 (E): HA 4.313 4.313 4.500 -0.187 RESID 49 (E): C 175.778 175.778 175.874 -0.096 RESID 49 (E): CA 56.281 56.281 55.735 0.546 RESID 49 (E): CB 29.736 29.736 31.163 -1.427 RESID 49 (E): H 8.494 8.494 8.510 -0.016 RESID 50 (D): N 121.363 121.363 123.561 -2.198 RESID 50 (D): HA 4.598 4.598 4.870 -0.272 RESID 50 (D): C 176.075 176.075 175.280 0.795 RESID 50 (D): CA 54.220 54.220 54.184 0.035 RESID 50 (D): CB 40.686 40.686 40.385 0.301 RESID 50 (D): H 8.504 8.504 8.665 -0.161 RESID 51 (Q): N 120.912 120.912 121.546 -0.634 RESID 51 (Q): C 176.088 176.088 175.572 0.516 RESID 51 (Q): CA 55.993 55.993 55.575 0.418 RESID 51 (Q): CB 29.448 29.448 29.710 -0.262 RESID 51 (Q): H 8.378 8.378 8.336 0.042 RESID 52 (T): N 115.165 115.165 113.642 1.523 RESID 52 (T): HA 4.272 4.272 4.241 0.031 RESID 52 (T): C 173.951 173.951 174.553 -0.602 RESID 52 (T): CA 61.933 61.933 62.194 -0.262 RESID 52 (T): CB 69.862 69.862 69.431 0.431 RESID 52 (T): H 8.185 8.185 7.790 0.395 RESID 53 (A): N 127.799 127.799 125.913 1.886 RESID 53 (A): HA 4.571 4.571 4.546 0.025 RESID 53 (A): C 174.813 174.813 175.206 -0.393 RESID 53 (A): CA 50.362 50.362 50.647 -0.285 RESID 53 (A): CB 18.247 18.247 19.156 -0.909 RESID 53 (A): H 8.164 8.164 8.277 -0.113 RESID 57 (P): HA 4.366 4.366 4.280 0.086 RESID 57 (P): C 176.585 176.585 175.675 0.910 RESID 57 (P): CA 62.976 62.976 62.633 0.343 RESID 57 (P): CB 32.120 32.120 32.268 -0.148 RESID 58 (H): N 118.990 118.990 116.986 2.004 RESID 58 (H): HA 4.674 4.674 4.816 -0.142 RESID 58 (H): C 173.957 173.957 175.718 -1.761 RESID 58 (H): CA 55.075 55.075 55.609 -0.534 RESID 58 (H): CB 29.079 29.079 31.319 -2.240 RESID 58 (H): H 8.486 8.486 8.264 0.222 RESID 59 (I): N 123.937 123.937 121.363 2.574 RESID 59 (I): HA 4.068 4.068 4.322 -0.254 RESID 59 (I): C 175.517 175.517 176.425 -0.908 RESID 59 (I): CA 60.640 60.640 60.805 -0.165 RESID 59 (I): CB 38.691 38.691 38.709 -0.018 RESID 59 (I): H 8.187 8.187 8.542 -0.355 RESID 60 (R): N 125.434 125.434 123.485 1.949 RESID 60 (R): HA 4.205 4.205 4.349 -0.144 RESID 60 (R): C 174.903 174.903 175.198 -0.295 RESID 60 (R): CA 55.609 55.609 56.709 -1.100 RESID 60 (R): CB 31.425 31.425 30.803 0.622 RESID 60 (R): H 8.303 8.303 8.578 -0.275 RESID 61 (H): N 119.416 119.416 116.419 2.997 RESID 61 (H): HA 4.872 4.872 4.923 -0.051 RESID 61 (H): C 173.552 173.552 173.502 0.050 RESID 61 (H): CA 54.172 54.172 55.041 -0.869 RESID 61 (H): CB 30.510 30.510 32.479 -1.969 RESID 61 (H): H 8.535 8.535 8.454 0.081 RESID 62 (Y): N 120.068 120.068 121.757 -1.689 RESID 62 (Y): HA 4.477 4.477 4.554 -0.077 RESID 62 (Y): C 175.754 175.754 174.699 1.055 RESID 62 (Y): CA 57.322 57.322 55.245 2.077 RESID 62 (Y): CB 38.989 38.989 41.182 -2.193 RESID 62 (Y): H 8.689 8.689 9.051 -0.362 RESID 63 (D): N 121.402 121.402 122.398 -0.996 RESID 63 (D): HA 5.013 5.013 4.610 0.403 RESID 63 (D): C 177.664 177.664 176.643 1.021 RESID 63 (D): CA 51.243 51.243 52.690 -1.447 RESID 63 (D): CB 38.148 38.148 38.995 -0.847 RESID 63 (D): H 8.625 8.625 8.352 0.273 RESID 64 (W): N 124.289 124.289 125.034 -0.745 RESID 64 (W): HA 4.407 4.407 4.260 0.147 RESID 64 (W): C 179.011 179.011 178.029 0.982 RESID 64 (W): CA 60.455 60.455 61.080 -0.625 RESID 64 (W): CB 29.994 29.994 29.448 0.546 RESID 64 (W): H 7.801 7.801 8.205 -0.404 RESID 65 (N): N 117.954 117.954 117.322 0.632 RESID 65 (N): HA 4.211 4.211 4.435 -0.224 RESID 65 (N): C 177.015 177.015 177.446 -0.431 RESID 65 (N): CA 57.907 57.907 56.225 1.682 RESID 65 (N): CB 39.560 39.560 38.106 1.454 RESID 65 (N): H 9.399 9.399 8.943 0.456 RESID 66 (G): N 106.308 106.308 106.613 -0.305 RESID 66 (G): C 175.349 175.349 174.276 1.073 RESID 66 (G): CA 47.020 47.020 45.682 1.338 RESID 66 (G): H 8.333 8.333 7.827 0.506 RESID 67 (A): N 119.330 119.330 123.207 -3.877 RESID 67 (A): HA 4.547 4.547 4.427 0.120 RESID 67 (A): C 179.562 179.562 178.925 0.637 RESID 67 (A): CA 53.422 53.422 53.458 -0.036 RESID 67 (A): CB 20.778 20.778 19.738 1.040 RESID 67 (A): H 7.123 7.123 7.896 -0.773 RESID 68 (M): N 114.685 114.685 118.688 -4.003 RESID 68 (M): HA 4.018 4.018 4.291 -0.273 RESID 68 (M): C 177.663 177.663 178.825 -1.162 RESID 68 (M): CA 59.740 59.740 59.203 0.538 RESID 68 (M): CB 33.145 33.145 32.755 0.390 RESID 68 (M): H 8.717 8.717 8.761 -0.044 RESID 69 (Q): N 118.509 118.509 118.396 0.113 RESID 69 (Q): HA 4.032 4.032 4.066 -0.034 RESID 69 (Q): C 175.803 175.803 176.294 -0.491 RESID 69 (Q): CA 61.868 61.868 61.043 0.825 RESID 69 (Q): CB 25.159 25.159 26.104 -0.945 RESID 69 (Q): H 8.711 8.711 8.029 0.682 RESID 70 (P): HA 4.408 4.408 4.351 0.057 RESID 70 (P): C 179.663 179.663 178.567 1.096 RESID 70 (P): CA 65.622 65.622 65.649 -0.027 RESID 70 (P): CB 31.139 31.139 31.306 -0.167 RESID 71 (M): N 116.081 116.081 117.072 -0.991 RESID 71 (M): HA 4.158 4.158 4.426 -0.268 RESID 71 (M): C 177.129 177.129 178.231 -1.102 RESID 71 (M): CA 59.926 59.926 58.999 0.927 RESID 71 (M): CB 34.221 34.221 32.992 1.229 RESID 71 (M): H 6.676 6.676 7.927 -1.251 RESID 72 (V): N 118.411 118.411 121.422 -3.011 RESID 72 (V): HA 3.293 3.293 3.429 -0.136 RESID 72 (V): C 177.179 177.179 178.279 -1.100 RESID 72 (V): CA 66.777 66.777 66.574 0.203 RESID 72 (V): CB 31.349 31.349 30.908 0.441 RESID 72 (V): H 8.362 8.362 8.916 -0.554 RESID 73 (S): N 112.325 112.325 113.954 -1.629 RESID 73 (S): HA 4.007 4.007 4.081 -0.074 RESID 73 (S): C 177.098 177.098 175.697 1.401 RESID 73 (S): CA 62.030 62.030 61.479 0.551 RESID 73 (S): CB 62.717 62.717 62.993 -0.276 RESID 73 (S): H 7.751 7.751 8.301 -0.550 RESID 74 (K): N 120.769 120.769 118.552 2.217 RESID 74 (K): HA 4.012 4.012 4.214 -0.202 RESID 74 (K): C 178.827 178.827 179.389 -0.562 RESID 74 (K): CA 58.879 58.879 58.211 0.668 RESID 74 (K): CB 32.532 32.532 32.814 -0.282 RESID 74 (K): H 7.402 7.402 7.241 0.161 RESID 75 (M): N 122.438 122.438 119.765 2.673 RESID 75 (M): HA 1.930 1.930 2.570 -0.640 RESID 75 (M): C 177.036 177.036 177.249 -0.213 RESID 75 (M): CA 58.624 58.624 57.753 0.871 RESID 75 (M): CB 32.344 32.344 31.594 0.750 RESID 75 (M): H 7.737 7.737 7.933 -0.196 RESID 76 (L): N 114.339 114.339 117.157 -2.818 RESID 76 (L): HA 3.737 3.737 4.221 -0.484 RESID 76 (L): C 177.596 177.596 176.924 0.672 RESID 76 (L): CA 56.513 56.513 54.616 1.897 RESID 76 (L): CB 41.591 41.591 41.854 -0.263 RESID 76 (L): H 7.497 7.497 7.397 0.100 RESID 77 (G): N 104.177 104.177 105.809 -1.632 RESID 77 (G): C 174.095 174.095 173.905 0.190 RESID 77 (G): CA 44.540 44.540 44.414 0.126 RESID 77 (G): H 7.297 7.297 7.413 -0.116 RESID 78 (A): N 124.611 124.611 123.701 0.910 RESID 78 (A): HA 4.325 4.325 4.625 -0.300 RESID 78 (A): C 177.664 177.664 176.767 0.897 RESID 78 (A): CA 52.321 52.321 51.533 0.787 RESID 78 (A): CB 19.084 19.084 20.888 -1.804 RESID 78 (A): H 7.285 7.285 7.145 0.140 RESID 79 (D): N 121.546 121.546 120.733 0.813 RESID 79 (D): HA 4.427 4.427 4.700 -0.273 RESID 79 (D): C 177.171 177.171 175.930 1.241 RESID 79 (D): CA 55.605 55.605 55.442 0.163 RESID 79 (D): CB 40.492 40.492 41.054 -0.562 RESID 79 (D): H 8.538 8.538 8.734 -0.196 RESID 80 (G): N 109.725 109.725 110.170 -0.445 RESID 80 (G): C 174.559 174.559 173.335 1.224 RESID 80 (G): CA 45.405 45.405 45.097 0.307 RESID 80 (G): H 8.610 8.610 8.264 0.345 RESID 81 (V): N 122.083 122.083 120.024 2.059 RESID 81 (V): HA 3.800 3.800 4.747 -0.947 RESID 81 (V): C 175.283 175.283 174.441 0.842 RESID 81 (V): CA 63.250 63.250 60.804 2.446 RESID 81 (V): CB 31.402 31.402 33.021 -1.619 RESID 81 (V): H 7.489 7.489 7.354 0.135 RESID 82 (T): N 122.356 122.356 119.917 2.439 RESID 82 (T): HA 4.396 4.396 4.502 -0.106 RESID 82 (T): C 174.325 174.325 172.996 1.329 RESID 82 (T): CA 61.072 61.072 60.447 0.625 RESID 82 (T): CB 70.156 70.156 71.531 -1.375 RESID 82 (T): H 7.864 7.864 7.786 0.078 RESID 83 (A): N 130.021 130.021 127.108 2.913 RESID 83 (A): HA 3.973 3.973 3.693 0.280 RESID 83 (A): C 177.978 177.978 177.871 0.107 RESID 83 (A): CA 52.948 52.948 53.195 -0.247 RESID 83 (A): CB 18.468 18.468 18.240 0.228 RESID 83 (A): H 8.729 8.729 8.643 0.086 RESID 84 (G): N 110.093 110.093 112.364 -2.271 RESID 84 (G): C 174.787 174.787 174.060 0.727 RESID 84 (G): CA 45.210 45.210 44.750 0.460 RESID 84 (G): H 8.675 8.675 8.863 -0.188 RESID 85 (S): N 115.189 115.189 116.202 -1.013 RESID 85 (S): HA 4.569 4.569 4.424 0.145 RESID 85 (S): C 172.491 172.491 173.694 -1.203 RESID 85 (S): CA 59.099 59.099 56.997 2.102 RESID 85 (S): CB 65.399 65.399 64.781 0.618 RESID 85 (S): H 7.452 7.452 7.419 0.033 RESID 86 (V): N 124.331 124.331 124.461 -0.130 RESID 86 (V): HA 4.879 4.879 4.388 0.491 RESID 86 (V): C 176.013 176.013 174.567 1.446 RESID 86 (V): CA 62.853 62.853 61.722 1.131 RESID 86 (V): CB 32.239 32.239 32.637 -0.398 RESID 86 (V): H 9.431 9.431 8.281 1.150 RESID 87 (L): N 130.783 130.783 131.008 -0.225 RESID 87 (L): HA 4.810 4.810 4.627 0.183 RESID 87 (L): C 173.896 173.896 174.070 -0.174 RESID 87 (L): CA 53.442 53.442 52.769 0.673 RESID 87 (L): CB 46.178 46.178 43.061 3.117 RESID 87 (L): H 9.198 9.198 9.175 0.023 RESID 88 (L): N 128.383 128.383 129.207 -0.824 RESID 88 (L): HA 4.453 4.453 4.408 0.045 RESID 88 (L): C 173.805 173.805 174.782 -0.977 RESID 88 (L): CA 54.418 54.418 54.296 0.122 RESID 88 (L): CB 43.743 43.743 41.018 2.725 RESID 88 (L): H 8.309 8.309 8.565 -0.256 RESID 89 (V): N 128.767 128.767 126.822 1.945 RESID 89 (V): HA 3.950 3.950 3.820 0.130 RESID 89 (V): C 174.512 174.512 174.554 -0.042 RESID 89 (V): CA 62.122 62.122 62.239 -0.117 RESID 89 (V): CB 32.017 32.017 32.491 -0.474 RESID 89 (V): H 8.767 8.767 7.909 0.858 RESID 90 (D): N 126.887 126.887 127.873 -0.986 RESID 90 (D): HA 4.583 4.583 4.569 0.014 RESID 90 (D): C 175.333 175.333 175.497 -0.164 RESID 90 (D): CA 53.311 53.311 53.342 -0.031 RESID 90 (D): CB 42.066 42.066 42.636 -0.570 RESID 90 (D): H 7.857 7.857 8.463 -0.606 RESID 91 (S): N 116.168 116.168 114.554 1.614 RESID 91 (S): HA 4.238 4.238 4.364 -0.126 RESID 91 (S): C 174.271 174.271 175.065 -0.794 RESID 91 (S): CA 58.589 58.589 59.715 -1.127 RESID 91 (S): CB 63.647 63.647 63.797 -0.150 RESID 91 (S): H 7.701 7.701 8.294 -0.593 RESID 92 (V): N 124.074 124.074 123.340 0.734 RESID 92 (V): HA 3.711 3.711 3.917 -0.206 RESID 92 (V): C 175.840 175.840 175.248 0.592 RESID 92 (V): CA 62.687 62.687 61.544 1.143 RESID 92 (V): CB 31.163 31.163 31.149 0.014 RESID 92 (V): H 7.869 7.869 8.952 -1.083 RESID 93 (N): N 126.619 126.619 122.010 4.609 RESID 93 (N): HA 4.689 4.689 4.760 -0.071 RESID 93 (N): C 174.982 174.982 174.593 0.389 RESID 93 (N): CA 52.616 52.616 52.360 0.256 RESID 93 (N): CB 40.407 40.407 40.748 -0.341 RESID 93 (N): H 8.336 8.336 8.438 -0.102 RESID 94 (N): N 122.103 122.103 119.197 2.906 RESID 94 (N): HA 4.870 4.870 4.953 -0.083 RESID 94 (N): C 174.382 174.382 175.144 -0.762 RESID 94 (N): CA 53.069 53.069 52.374 0.695 RESID 94 (N): CB 38.126 38.126 38.630 -0.504 RESID 94 (N): H 9.086 9.086 8.822 0.264 RESID 95 (R): N 128.351 128.351 124.235 4.116 RESID 95 (R): HA 4.766 4.766 4.687 0.079 RESID 95 (R): C 177.101 177.101 177.122 -0.021 RESID 95 (R): CA 54.709 54.709 55.528 -0.819 RESID 95 (R): CB 29.410 29.410 31.072 -1.662 RESID 95 (R): H 9.282 9.282 9.083 0.199 RESID 96 (T): N 111.421 111.421 116.544 -5.123 RESID 96 (T): HA 4.881 4.881 4.151 0.730 RESID 96 (T): C 174.207 174.207 174.477 -0.270 RESID 96 (T): CA 61.844 61.844 62.897 -1.053 RESID 96 (T): CB 71.436 71.436 70.074 1.362 RESID 96 (T): H 7.879 7.879 7.589 0.290 RESID 97 (N): N 115.266 115.266 118.726 -3.460 RESID 97 (N): HA 4.717 4.717 4.608 0.109 RESID 97 (N): C 175.369 175.369 174.727 0.642 RESID 97 (N): CA 52.774 52.774 53.412 -0.638 RESID 97 (N): CB 37.321 37.321 38.794 -1.474 RESID 97 (N): H 8.256 8.256 8.679 -0.423 RESID 98 (G): N 108.006 108.006 106.201 1.805 RESID 98 (G): C 171.871 171.871 172.086 -0.215 RESID 98 (G): CA 45.397 45.397 44.900 0.497 RESID 98 (G): H 8.190 8.190 7.456 0.734 RESID 99 (S): N 116.352 116.352 116.243 0.109 RESID 99 (S): HA 4.451 4.451 5.458 -1.007 RESID 99 (S): C 172.970 172.970 173.461 -0.491 RESID 99 (S): CA 58.220 58.220 56.813 1.407 RESID 99 (S): CB 63.832 63.832 65.247 -1.415 RESID 99 (S): H 8.513 8.513 8.331 0.182 RESID 100 (L): N 121.645 121.645 118.307 3.338 RESID 100 (L): HA 4.621 4.621 4.906 -0.285 RESID 100 (L): C 175.209 175.209 176.079 -0.870 RESID 100 (L): CA 54.669 54.669 53.606 1.063 RESID 100 (L): CB 45.025 45.025 44.970 0.055 RESID 100 (L): H 7.654 7.654 8.587 -0.933 RESID 101 (N): N 120.626 120.626 119.884 0.742 RESID 101 (N): HA 4.922 4.922 4.608 0.314 RESID 101 (N): C 175.370 175.370 175.477 -0.107 RESID 101 (N): CA 52.275 52.275 52.369 -0.094 RESID 101 (N): CB 36.776 36.776 37.906 -1.129 RESID 101 (N): H 9.196 9.196 8.854 0.342 RESID 102 (A): N 130.306 130.306 126.903 3.403 RESID 102 (A): HA 3.641 3.641 3.754 -0.113 RESID 102 (A): C 178.968 178.968 177.983 0.985 RESID 102 (A): CA 54.255 54.255 54.394 -0.139 RESID 102 (A): CB 18.233 18.233 18.711 -0.478 RESID 102 (A): H 8.444 8.444 8.119 0.325 RESID 103 (A): N 124.649 124.649 120.374 4.275 RESID 103 (A): HA 4.203 4.203 4.065 0.138 RESID 103 (A): C 180.431 180.431 179.134 1.297 RESID 103 (A): CA 55.545 55.545 54.233 1.312 RESID 103 (A): CB 17.534 17.534 18.412 -0.878 RESID 103 (A): H 8.397 8.397 8.076 0.321 RESID 104 (E): N 119.504 119.504 119.736 -0.232 RESID 104 (E): HA 4.076 4.076 3.945 0.131 RESID 104 (E): C 179.225 179.225 177.996 1.229 RESID 104 (E): CA 58.553 58.553 58.830 -0.277 RESID 104 (E): CB 29.870 29.870 28.930 0.940 RESID 104 (E): H 7.489 7.489 7.603 -0.114 RESID 105 (A): N 122.877 122.877 121.293 1.584 RESID 105 (A): HA 2.792 2.792 3.367 -0.575 RESID 105 (A): C 178.157 178.157 179.297 -1.140 RESID 105 (A): CA 55.098 55.098 54.461 0.637 RESID 105 (A): CB 15.570 15.570 16.907 -1.337 RESID 105 (A): H 6.793 6.793 7.265 -0.472 RESID 106 (T): N 115.245 115.245 115.481 -0.236 RESID 106 (T): HA 3.538 3.538 3.873 -0.335 RESID 106 (T): C 175.624 175.624 177.071 -1.447 RESID 106 (T): CA 67.165 67.165 67.031 0.134 RESID 106 (T): CB 68.903 68.903 68.599 0.304 RESID 106 (T): H 8.073 8.073 8.135 -0.062 RESID 107 (E): N 121.514 121.514 122.233 -0.719 RESID 107 (E): HA 3.937 3.937 3.930 0.007 RESID 107 (E): C 178.498 178.498 178.189 0.309 RESID 107 (E): CA 59.365 59.365 59.690 -0.325 RESID 107 (E): CB 28.844 28.844 29.137 -0.293 RESID 107 (E): H 8.091 8.091 7.971 0.120 RESID 108 (T): N 116.209 116.209 117.653 -1.444 RESID 108 (T): HA 3.935 3.935 4.051 -0.116 RESID 108 (T): C 176.043 176.043 176.537 -0.494 RESID 108 (T): CA 67.202 67.202 66.887 0.315 RESID 108 (T): CB 68.304 68.304 68.595 -0.291 RESID 108 (T): H 7.764 7.764 7.792 -0.028 RESID 109 (L): N 125.420 125.420 122.516 2.904 RESID 109 (L): HA 4.056 4.056 3.895 0.161 RESID 109 (L): C 178.034 178.034 178.893 -0.859 RESID 109 (L): CA 58.424 58.424 58.425 -0.001 RESID 109 (L): CB 41.377 41.377 41.438 -0.061 RESID 109 (L): H 7.919 7.919 8.628 -0.709 RESID 110 (R): N 117.180 117.180 117.565 -0.385 RESID 110 (R): HA 3.651 3.651 3.829 -0.178 RESID 110 (R): C 178.921 178.921 179.103 -0.182 RESID 110 (R): CA 60.916 60.916 59.645 1.272 RESID 110 (R): CB 30.194 30.194 29.641 0.553 RESID 110 (R): H 8.347 8.347 7.835 0.512 RESID 111 (N): N 117.043 117.043 118.136 -1.093 RESID 111 (N): HA 4.418 4.418 4.527 -0.109 RESID 111 (N): C 177.600 177.600 177.405 0.195 RESID 111 (N): CA 56.229 56.229 55.975 0.254 RESID 111 (N): CB 38.131 38.131 38.673 -0.542 RESID 111 (N): H 8.091 8.091 7.734 0.357 RESID 112 (A): N 123.200 123.200 123.486 -0.286 RESID 112 (A): HA 4.265 4.265 4.144 0.121 RESID 112 (A): C 179.976 179.976 179.468 0.508 RESID 112 (A): CA 54.637 54.637 54.985 -0.348 RESID 112 (A): CB 17.311 17.311 18.637 -1.327 RESID 112 (A): H 8.345 8.345 8.415 -0.070 RESID 113 (L): N 117.742 117.742 118.619 -0.877 RESID 113 (L): HA 4.083 4.083 4.121 -0.038 RESID 113 (L): C 177.609 177.609 179.273 -1.664 RESID 113 (L): CA 56.673 56.673 57.626 -0.953 RESID 113 (L): CB 43.640 43.640 40.589 3.051 RESID 113 (L): H 7.964 7.964 8.787 -0.823 RESID 114 (A): N 121.983 121.983 121.995 -0.012 RESID 114 (A): HA 4.327 4.327 4.031 0.296 RESID 114 (A): C 179.237 179.237 179.313 -0.076 RESID 114 (A): CA 54.112 54.112 54.819 -0.708 RESID 114 (A): CB 18.907 18.907 18.536 0.371 RESID 114 (A): H 8.072 8.072 7.869 0.203 RESID 115 (N): N 115.929 115.929 115.729 0.200 RESID 115 (N): HA 4.526 4.526 4.477 0.049 RESID 115 (N): C 175.964 175.964 176.289 -0.325 RESID 115 (N): CA 54.774 54.774 55.543 -0.769 RESID 115 (N): CB 38.663 38.663 38.562 0.101 RESID 115 (N): H 8.203 8.203 8.246 -0.043 RESID 116 (N): N 117.051 117.051 115.478 1.573 RESID 116 (N): HA 4.482 4.482 4.648 -0.166 RESID 116 (N): C 175.675 175.675 175.766 -0.091 RESID 116 (N): CA 55.278 55.278 53.209 2.070 RESID 116 (N): CB 39.503 39.503 38.872 0.631 RESID 116 (N): H 7.977 7.977 7.330 0.647 RESID 117 (G): N 105.952 105.952 107.784 -1.832 RESID 117 (G): C 174.365 174.365 174.934 -0.569 RESID 117 (G): CA 46.066 46.066 46.419 -0.353 RESID 117 (G): H 8.180 8.180 7.823 0.357 RESID 118 (K): N 118.473 118.473 118.702 -0.229 RESID 118 (K): HA 4.036 4.036 4.102 -0.066 RESID 118 (K): C 175.620 175.620 176.786 -1.166 RESID 118 (K): CA 58.039 58.039 58.204 -0.165 RESID 118 (K): CB 32.592 32.592 32.582 0.010 RESID 118 (K): H 7.721 7.721 8.108 -0.387 RESID 119 (F): N 114.490 114.490 117.225 -2.735 RESID 119 (F): HA 5.016 5.016 5.157 -0.141 RESID 119 (F): C 176.477 176.477 176.598 -0.121 RESID 119 (F): CA 56.762 56.762 57.709 -0.947 RESID 119 (F): CB 42.443 42.443 40.369 2.074 RESID 119 (F): H 8.252 8.252 7.759 0.493 RESID 120 (T): N 118.873 118.873 118.780 0.093 RESID 120 (T): HA 4.425 4.425 4.683 -0.258 RESID 120 (T): C 173.337 173.337 173.032 0.305 RESID 120 (T): CA 62.038 62.038 61.683 0.355 RESID 120 (T): CB 70.090 70.090 69.762 0.328 RESID 120 (T): H 8.539 8.539 8.804 -0.265 RESID 121 (L): N 126.426 126.426 127.369 -0.943 RESID 121 (L): HA 5.092 5.092 4.672 0.420 RESID 121 (L): C 178.286 178.286 177.029 1.257 RESID 121 (L): CA 54.089 54.089 54.062 0.027 RESID 121 (L): CB 41.860 41.860 42.759 -0.899 RESID 121 (L): H 8.956 8.956 8.586 0.370 RESID 122 (V): N 123.765 123.765 118.710 5.055 RESID 122 (V): HA 3.947 3.947 4.425 -0.478 RESID 122 (V): C 176.891 176.891 175.037 1.854 RESID 122 (V): CA 63.412 63.412 61.002 2.410 RESID 122 (V): CB 32.472 32.472 34.405 -1.933 RESID 122 (V): H 7.932 7.932 7.867 0.065 RESID 123 (S): N 127.276 127.276 120.192 7.084 RESID 123 (S): HA 4.445 4.445 4.634 -0.189 RESID 123 (S): C 174.560 174.560 174.793 -0.233 RESID 123 (S): CA 57.975 57.975 57.010 0.965 RESID 123 (S): CB 65.428 65.428 64.955 0.473 RESID 123 (S): H 9.131 9.131 8.397 0.734 RESID 124 (A): N 124.708 124.708 125.457 -0.749 RESID 124 (A): HA 4.058 4.058 4.021 0.037 RESID 124 (A): C 180.757 180.757 178.991 1.766 RESID 124 (A): CA 55.379 55.379 55.092 0.287 RESID 124 (A): CB 18.026 18.026 18.515 -0.489 RESID 124 (A): H 9.028 9.028 8.895 0.133 RESID 125 (Q): N 118.359 118.359 117.067 1.292 RESID 125 (Q): HA 4.101 4.101 4.045 0.056 RESID 125 (Q): C 178.419 178.419 177.126 1.293 RESID 125 (Q): CA 59.253 59.253 58.441 0.812 RESID 125 (Q): CB 28.174 28.174 27.896 0.278 RESID 125 (Q): H 8.594 8.594 8.839 -0.245 RESID 126 (Q): N 120.054 120.054 117.227 2.827 RESID 126 (Q): HA 3.983 3.983 4.255 -0.272 RESID 126 (Q): C 179.090 179.090 177.670 1.420 RESID 126 (Q): CA 58.929 58.929 57.832 1.097 RESID 126 (Q): CB 29.084 29.084 30.153 -1.069 RESID 126 (Q): H 7.907 7.907 7.835 0.072 RESID 127 (L): N 119.998 119.998 122.576 -2.578 RESID 127 (L): HA 3.937 3.937 4.109 -0.172 RESID 127 (L): C 177.893 177.893 178.206 -0.313 RESID 127 (L): CA 58.050 58.050 58.455 -0.405 RESID 127 (L): CB 41.704 41.704 41.389 0.315 RESID 127 (L): H 8.100 8.100 8.713 -0.613 RESID 128 (S): N 114.373 114.373 114.850 -0.477 RESID 128 (S): C 177.333 177.333 176.732 0.601 RESID 128 (S): CA 62.123 62.123 61.425 0.698 RESID 128 (S): CB 62.821 62.821 63.185 -0.364 RESID 128 (S): H 8.258 8.258 8.239 0.019 RESID 129 (M): N 120.405 120.405 120.641 -0.236 RESID 129 (M): HA 4.246 4.246 4.117 0.129 RESID 129 (M): C 178.083 178.083 178.278 -0.195 RESID 129 (M): CA 58.410 58.410 57.974 0.436 RESID 129 (M): CB 32.333 32.333 31.828 0.505 RESID 129 (M): H 7.918 7.918 7.673 0.245 RESID 130 (A): N 122.811 122.811 122.411 0.400 RESID 130 (A): HA 4.113 4.113 3.823 0.290 RESID 130 (A): C 180.056 180.056 179.669 0.387 RESID 130 (A): CA 55.068 55.068 55.430 -0.362 RESID 130 (A): CB 19.307 19.307 17.981 1.326 RESID 130 (A): H 8.023 8.023 8.812 -0.789 RESID 131 (K): N 115.973 115.973 118.506 -2.533 RESID 131 (K): HA 3.710 3.710 3.841 -0.131 RESID 131 (K): C 178.321 178.321 179.426 -1.105 RESID 131 (K): CA 60.930 60.930 59.914 1.016 RESID 131 (K): CB 32.371 32.371 31.985 0.386 RESID 131 (K): H 8.216 8.216 8.278 -0.062 RESID 132 (Q): N 118.311 118.311 118.129 0.182 RESID 132 (Q): HA 4.209 4.209 4.201 0.008 RESID 132 (Q): C 180.031 180.031 179.005 1.026 RESID 132 (Q): CA 59.139 59.139 58.545 0.594 RESID 132 (Q): CB 28.753 28.753 28.801 -0.048 RESID 132 (Q): H 7.814 7.814 7.705 0.109 RESID 133 (Q): N 119.817 119.817 117.671 2.146 RESID 133 (Q): HA 4.061 4.061 4.026 0.035 RESID 133 (Q): C 177.492 177.492 178.186 -0.694 RESID 133 (Q): CA 58.553 58.553 58.479 0.074 RESID 133 (Q): CB 28.441 28.441 28.852 -0.412 RESID 133 (Q): H 8.184 8.184 8.339 -0.155 RESID 134 (L): N 118.048 118.048 115.220 2.828 RESID 134 (L): HA 4.387 4.387 4.326 0.061 RESID 134 (L): C 177.011 177.011 178.052 -1.041 RESID 134 (L): CA 54.643 54.643 55.670 -1.028 RESID 134 (L): CB 42.590 42.590 42.715 -0.125 RESID 134 (L): H 7.537 7.537 7.859 -0.322 RESID 135 (G): N 107.930 107.930 105.205 2.725 RESID 135 (G): C 174.507 174.507 174.727 -0.220 RESID 135 (G): CA 46.108 46.108 44.947 1.161 RESID 135 (G): H 7.808 7.808 7.895 -0.087 RESID 136 (L): N 120.357 120.357 121.959 -1.602 RESID 136 (L): HA 4.541 4.541 4.337 0.204 RESID 136 (L): C 176.560 176.560 176.207 0.353 RESID 136 (L): CA 53.594 53.594 55.131 -1.537 RESID 136 (L): CB 42.991 42.991 42.723 0.268 RESID 136 (L): H 8.074 8.074 7.956 0.118 RESID 137 (S): N 118.417 118.417 113.049 5.368 RESID 137 (S): HA 4.730 4.730 4.866 -0.136 RESID 137 (S): C 174.656 174.656 173.797 0.859 RESID 137 (S): CA 56.467 56.467 56.168 0.299 RESID 137 (S): CB 63.455 63.455 64.382 -0.927 RESID 137 (S): H 8.852 8.852 8.536 0.316 RESID 138 (P): HA 4.225 4.225 4.299 -0.074 RESID 138 (P): C 177.560 177.560 177.059 0.501 RESID 138 (P): CA 65.266 65.266 64.756 0.510 RESID 138 (P): CB 32.096 32.096 32.005 0.091 RESID 139 (Q): N 113.852 113.852 116.100 -2.248 RESID 139 (Q): HA 4.273 4.273 4.275 -0.002 RESID 139 (Q): C 176.293 176.293 176.140 0.153 RESID 139 (Q): CA 56.073 56.073 57.075 -1.002 RESID 139 (Q): CB 28.734 28.734 28.985 -0.252 RESID 139 (Q): H 8.024 8.024 7.939 0.085 RESID 140 (D): N 121.584 121.584 119.727 1.857 RESID 140 (D): HA 4.590 4.590 4.430 0.160 RESID 140 (D): C 176.407 176.407 176.300 0.107 RESID 140 (D): CA 55.012 55.012 56.087 -1.075 RESID 140 (D): CB 41.841 41.841 41.591 0.250 RESID 140 (D): H 7.657 7.657 7.865 -0.208 RESID 141 (S): N 117.327 117.327 110.041 7.286 RESID 141 (S): HA 4.581 4.581 4.319 0.262 RESID 141 (S): C 174.638 174.638 175.913 -1.275 RESID 141 (S): CA 57.729 57.729 59.767 -2.038 RESID 141 (S): CB 64.396 64.396 63.030 1.366 RESID 141 (S): H 8.479 8.479 7.545 0.934 RESID 142 (L): N 121.973 121.973 122.546 -0.573 RESID 142 (L): HA 4.100 4.100 4.160 -0.060 RESID 142 (L): C 177.284 177.284 178.230 -0.946 RESID 142 (L): CA 55.774 55.774 57.047 -1.274 RESID 142 (L): CB 41.260 41.260 42.098 -0.838 RESID 142 (L): H 9.184 9.184 9.027 0.157 RESID 143 (G): N 105.047 105.047 104.201 0.846 RESID 143 (G): C 174.932 174.932 174.435 0.497 RESID 143 (G): CA 46.219 46.219 46.248 -0.029 RESID 143 (G): H 8.279 8.279 8.828 -0.549 RESID 144 (T): N 113.208 113.208 113.462 -0.254 RESID 144 (T): HA 4.406 4.406 4.635 -0.229 RESID 144 (T): C 174.957 174.957 173.757 1.200 RESID 144 (T): CA 61.005 61.005 60.378 0.627 RESID 144 (T): CB 70.202 70.202 71.105 -0.903 RESID 144 (T): H 7.650 7.650 7.541 0.109 RESID 145 (R): N 125.189 125.189 125.731 -0.542 RESID 145 (R): HA 4.021 4.021 4.181 -0.160 RESID 145 (R): C 177.630 177.630 178.656 -1.026 RESID 145 (R): CA 59.676 59.676 59.341 0.335 RESID 145 (R): CB 29.891 29.891 29.675 0.216 RESID 145 (R): H 8.758 8.758 8.871 -0.113 RESID 146 (S): N 112.109 112.109 113.202 -1.093 RESID 146 (S): HA 4.097 4.097 4.274 -0.177 RESID 146 (S): C 177.531 177.531 176.487 1.044 RESID 146 (S): CA 61.516 61.516 61.441 0.076 RESID 146 (S): CB 62.210 62.210 62.403 -0.193 RESID 146 (S): H 8.443 8.443 8.737 -0.294 RESID 147 (K): N 122.809 122.809 122.115 0.694 RESID 147 (K): HA 4.170 4.170 4.148 0.022 RESID 147 (K): C 177.856 177.856 178.653 -0.797 RESID 147 (K): CA 58.686 58.686 58.996 -0.310 RESID 147 (K): CB 32.413 32.413 32.522 -0.109 RESID 147 (K): H 7.444 7.444 7.876 -0.432 RESID 148 (A): N 121.555 121.555 123.324 -1.769 RESID 148 (A): HA 3.890 3.890 4.042 -0.152 RESID 148 (A): C 179.284 179.284 179.258 0.026 RESID 148 (A): CA 55.571 55.571 55.119 0.452 RESID 148 (A): CB 19.343 19.343 18.495 0.848 RESID 148 (A): H 8.013 8.013 8.428 -0.415 RESID 149 (I): N 116.550 116.550 118.830 -2.280 RESID 149 (I): HA 3.530 3.530 3.621 -0.091 RESID 149 (I): C 177.584 177.584 178.151 -0.567 RESID 149 (I): CA 65.002 65.002 65.515 -0.513 RESID 149 (I): CB 37.656 37.656 37.841 -0.185 RESID 149 (I): H 8.293 8.293 8.888 -0.595 RESID 150 (G): N 106.997 106.997 108.423 -1.426 RESID 150 (G): C 176.883 176.883 176.013 0.870 RESID 150 (G): CA 47.324 47.324 47.313 0.011 RESID 150 (G): H 7.680 7.680 8.412 -0.732 RESID 151 (I): N 122.296 122.296 122.589 -0.293 RESID 151 (I): HA 3.540 3.540 3.562 -0.022 RESID 151 (I): C 177.367 177.367 177.827 -0.460 RESID 151 (I): CA 64.875 64.875 64.597 0.277 RESID 151 (I): CB 37.416 37.416 38.035 -0.619 RESID 151 (I): H 8.077 8.077 7.503 0.574 RESID 152 (A): N 120.866 120.866 121.904 -1.038 RESID 152 (A): HA 3.806 3.806 3.892 -0.086 RESID 152 (A): C 179.805 179.805 179.603 0.202 RESID 152 (A): CA 55.189 55.189 55.487 -0.298 RESID 152 (A): CB 19.407 19.407 18.397 1.010 RESID 152 (A): H 8.530 8.530 8.647 -0.117 RESID 153 (R): N 116.459 116.459 115.113 1.346 RESID 153 (R): HA 4.072 4.072 4.173 -0.101 RESID 153 (R): C 179.432 179.432 178.188 1.244 RESID 153 (R): CA 59.251 59.251 58.149 1.102 RESID 153 (R): CB 29.964 29.964 30.473 -0.508 RESID 153 (R): H 8.564 8.564 8.223 0.341 RESID 154 (N): N 119.152 119.152 116.527 2.625 RESID 154 (N): HA 4.440 4.440 4.572 -0.132 RESID 154 (N): C 177.180 177.180 176.179 1.001 RESID 154 (N): CA 56.527 56.527 54.658 1.869 RESID 154 (N): CB 39.322 39.322 38.529 0.793 RESID 154 (N): H 7.674 7.674 7.947 -0.273 RESID 155 (V): N 109.163 109.163 116.127 -6.964 RESID 155 (V): HA 4.450 4.450 4.070 0.380 RESID 155 (V): C 175.169 175.169 175.661 -0.492 RESID 155 (V): CA 60.901 60.901 61.798 -0.897 RESID 155 (V): CB 31.930 31.930 33.213 -1.283 RESID 155 (V): H 7.754 7.754 7.600 0.154 RESID 156 (G): N 109.022 109.022 107.438 1.584 RESID 156 (G): C 174.628 174.628 173.415 1.213 RESID 156 (G): CA 45.937 45.937 45.067 0.870 RESID 156 (G): H 7.590 7.590 7.799 -0.209 RESID 157 (A): N 120.391 120.391 121.578 -1.187 RESID 157 (A): HA 4.118 4.118 4.617 -0.499 RESID 157 (A): C 176.377 176.377 175.734 0.643 RESID 157 (A): CA 51.492 51.492 50.475 1.017 RESID 157 (A): CB 19.781 19.781 21.276 -1.495 RESID 157 (A): H 8.266 8.266 8.045 0.221 RESID 158 (H): N 119.967 119.967 117.313 2.654 RESID 158 (H): HA 4.493 4.493 4.884 -0.391 RESID 158 (H): C 175.363 175.363 175.270 0.093 RESID 158 (H): CA 56.433 56.433 58.065 -1.632 RESID 158 (H): CB 31.757 31.757 32.126 -0.369 RESID 158 (H): H 8.808 8.808 8.972 -0.164 RESID 159 (Y): N 115.212 115.212 115.025 0.187 RESID 159 (Y): HA 5.720 5.720 4.758 0.962 RESID 159 (Y): C 174.383 174.383 174.395 -0.012 RESID 159 (Y): CA 55.652 55.652 57.601 -1.949 RESID 159 (Y): CB 44.483 44.483 42.504 1.979 RESID 159 (Y): H 7.873 7.873 8.078 -0.204 RESID 160 (V): N 120.870 120.870 118.833 2.037 RESID 160 (V): HA 4.793 4.793 4.789 0.004 RESID 160 (V): C 173.032 173.032 173.923 -0.891 RESID 160 (V): CA 60.534 60.534 60.678 -0.144 RESID 160 (V): CB 35.619 35.619 36.780 -1.161 RESID 160 (V): H 8.907 8.907 9.072 -0.165 RESID 161 (L): N 127.713 127.713 128.490 -0.777 RESID 161 (L): HA 5.227 5.227 5.070 0.157 RESID 161 (L): C 175.029 175.029 174.886 0.143 RESID 161 (L): CA 53.214 53.214 53.522 -0.308 RESID 161 (L): CB 45.443 45.443 43.248 2.195 RESID 161 (L): H 8.679 8.679 8.927 -0.248 RESID 162 (Y): N 129.946 129.946 130.300 -0.354 RESID 162 (Y): HA 4.859 4.859 4.600 0.259 RESID 162 (Y): C 174.999 174.999 174.910 0.089 RESID 162 (Y): CA 57.483 57.483 58.728 -1.246 RESID 162 (Y): CB 40.900 40.900 38.818 2.082 RESID 162 (Y): H 9.401 9.401 9.721 -0.320 RESID 163 (S): N 116.344 116.344 118.897 -2.553 RESID 163 (S): HA 5.549 5.549 5.391 0.158 RESID 163 (S): C 173.621 173.621 174.120 -0.499 RESID 163 (S): CA 58.315 58.315 56.225 2.090 RESID 163 (S): CB 66.774 66.774 66.310 0.464 RESID 163 (S): H 8.765 8.765 8.101 0.664 RESID 164 (S): N 114.581 114.581 114.578 0.003 RESID 164 (S): HA 5.174 5.174 4.901 0.273 RESID 164 (S): C 172.210 172.210 172.800 -0.590 RESID 164 (S): CA 56.728 56.728 57.606 -0.878 RESID 164 (S): CB 66.224 66.224 65.941 0.283 RESID 164 (S): H 8.942 8.942 8.568 0.374 RESID 165 (A): N 126.629 126.629 121.799 4.830 RESID 165 (A): HA 5.470 5.470 5.605 -0.135 RESID 165 (A): C 174.550 174.550 176.006 -1.456 RESID 165 (A): CA 49.481 49.481 51.239 -1.758 RESID 165 (A): CB 20.010 20.010 22.274 -2.264 RESID 165 (A): H 8.780 8.780 8.083 0.697 RESID 166 (S): N 117.524 117.524 118.579 -1.055 RESID 166 (S): HA 4.440 4.440 4.826 -0.386 RESID 166 (S): C 172.972 172.972 174.249 -1.277 RESID 166 (S): CA 56.699 56.699 56.533 0.166 RESID 166 (S): CB 66.218 66.218 66.131 0.087 RESID 166 (S): H 9.376 9.376 8.965 0.411 RESID 167 (G): N 108.113 108.113 109.638 -1.525 RESID 167 (G): C 173.509 173.509 173.267 0.242 RESID 167 (G): CA 45.163 45.163 46.151 -0.988 RESID 167 (G): H 8.279 8.279 8.671 -0.392 RESID 168 (N): N 123.082 123.082 117.993 5.089 RESID 168 (N): HA 4.488 4.488 4.993 -0.505 RESID 168 (N): C 177.496 177.496 174.744 2.752 RESID 168 (N): CA 52.716 52.716 51.822 0.894 RESID 168 (N): CB 39.785 39.785 41.059 -1.274 RESID 168 (N): H 8.530 8.530 7.754 0.776 RESID 169 (V): N 125.917 125.917 124.905 1.012 RESID 169 (V): HA 3.681 3.681 3.867 -0.186 RESID 169 (V): C 175.643 175.643 176.477 -0.834 RESID 169 (V): CA 64.759 64.759 65.638 -0.879 RESID 169 (V): CB 31.835 31.835 32.229 -0.394 RESID 169 (V): H 8.959 8.959 8.619 0.340 RESID 170 (N): N 118.750 118.750 117.614 1.136 RESID 170 (N): HA 4.521 4.521 4.331 0.190 RESID 170 (N): C 175.588 175.588 173.666 1.922 RESID 170 (N): CA 54.993 54.993 55.536 -0.543 RESID 170 (N): CB 38.803 38.803 38.639 0.164 RESID 170 (N): H 8.553 8.553 8.178 0.375 RESID 171 (A): N 120.265 120.265 119.413 0.852 RESID 171 (A): HA 4.722 4.722 4.416 0.306 RESID 171 (A): C 172.344 172.344 174.364 -2.020 RESID 171 (A): CA 51.087 51.087 49.567 1.520 RESID 171 (A): CB 18.119 18.119 19.939 -1.820 RESID 171 (A): H 7.726 7.726 7.006 0.720 RESID 172 (P): HA 4.671 4.671 5.231 -0.560 RESID 172 (P): C 175.260 175.260 175.997 -0.737 RESID 172 (P): CA 63.708 63.708 61.546 2.162 RESID 172 (P): CB 32.842 32.842 33.604 -0.762 RESID 173 (T): N 115.724 115.724 116.962 -1.238 RESID 173 (T): HA 4.610 4.610 4.546 0.064 RESID 173 (T): C 173.912 173.912 173.998 -0.086 RESID 173 (T): CA 61.959 61.959 63.477 -1.518 RESID 173 (T): CB 70.177 70.177 68.814 1.363 RESID 173 (T): H 8.795 8.795 9.056 -0.261 RESID 174 (L): N 129.818 129.818 130.904 -1.086 RESID 174 (L): HA 5.173 5.173 5.237 -0.064 RESID 174 (L): C 174.373 174.373 175.704 -1.331 RESID 174 (L): CA 53.342 53.342 54.031 -0.689 RESID 174 (L): CB 44.696 44.696 42.510 2.186 RESID 174 (L): H 9.348 9.348 9.322 0.026 RESID 175 (Q): N 124.824 124.824 128.017 -3.193 RESID 175 (Q): HA 5.249 5.249 4.670 0.579 RESID 175 (Q): C 175.058 175.058 175.297 -0.239 RESID 175 (Q): CA 54.216 54.216 55.729 -1.513 RESID 175 (Q): CB 32.040 32.040 29.107 2.933 RESID 175 (Q): H 9.125 9.125 8.894 0.231 RESID 176 (M): N 121.856 121.856 124.030 -2.174 RESID 176 (M): HA 5.566 5.566 5.502 0.064 RESID 176 (M): C 175.098 175.098 175.647 -0.549 RESID 176 (M): CA 54.701 54.701 54.710 -0.009 RESID 176 (M): CB 38.939 38.939 37.322 1.617 RESID 176 (M): H 8.568 8.568 8.955 -0.387 RESID 177 (Q): N 118.183 118.183 120.558 -2.375 RESID 177 (Q): HA 5.036 5.036 4.674 0.362 RESID 177 (Q): C 173.115 173.115 173.253 -0.138 RESID 177 (Q): CA 55.541 55.541 56.075 -0.534 RESID 177 (Q): CB 33.539 33.539 32.950 0.589 RESID 177 (Q): H 9.143 9.143 9.054 0.089 RESID 178 (L): N 125.893 125.893 129.862 -3.969 RESID 178 (L): HA 5.226 5.226 5.364 -0.138 RESID 178 (L): C 173.835 173.835 174.893 -1.058 RESID 178 (L): CA 53.629 53.629 53.670 -0.041 RESID 178 (L): CB 45.966 45.966 44.290 1.676 RESID 178 (L): H 9.370 9.370 9.530 -0.160 RESID 179 (M): N 128.662 128.662 126.536 2.126 RESID 179 (M): HA 5.302 5.302 5.320 -0.018 RESID 179 (M): C 175.640 175.640 174.936 0.704 RESID 179 (M): CA 54.025 54.025 54.398 -0.373 RESID 179 (M): CB 37.724 37.724 34.504 3.220 RESID 179 (M): H 9.795 9.795 8.553 1.242 RESID 180 (L): N 129.401 129.401 127.739 1.662 RESID 180 (L): HA 4.597 4.597 4.068 0.529 RESID 180 (L): C 176.629 176.629 175.676 0.953 RESID 180 (L): CA 54.600 54.600 55.615 -1.016 RESID 180 (L): CB 43.561 43.561 42.247 1.314 RESID 180 (L): H 9.019 9.019 9.121 -0.102 RESID 181 (V): N 130.670 130.670 125.221 5.449 RESID 181 (V): HA 3.304 3.304 3.931 -0.627 RESID 181 (V): C 176.273 176.273 176.901 -0.628 RESID 181 (V): CA 66.944 66.944 63.904 3.039 RESID 181 (V): CB 31.684 31.684 32.230 -0.546 RESID 181 (V): H 7.959 7.959 7.984 -0.025 RESID 182 (Q): N 115.912 115.912 118.183 -2.271 RESID 182 (Q): HA 3.982 3.982 3.990 -0.008 RESID 182 (Q): C 176.209 176.209 176.834 -0.625 RESID 182 (Q): CA 58.952 58.952 58.241 0.711 RESID 182 (Q): CB 29.156 29.156 28.671 0.485 RESID 182 (Q): H 8.373 8.373 8.004 0.369 RESID 183 (T): N 100.063 100.063 104.834 -4.771 RESID 183 (T): HA 4.585 4.585 4.419 0.166 RESID 183 (T): C 176.095 176.095 175.089 1.006 RESID 183 (T): CA 60.321 60.321 61.686 -1.365 RESID 183 (T): CB 71.074 71.074 70.155 0.919 RESID 183 (T): H 6.533 6.533 7.339 -0.806 RESID 184 (G): N 111.971 111.971 112.070 -0.099 RESID 184 (G): C 173.110 173.110 173.125 -0.015 RESID 184 (G): CA 45.914 45.914 45.065 0.850 RESID 184 (G): H 8.490 8.490 8.167 0.323 RESID 185 (E): N 118.233 118.233 118.016 0.217 RESID 185 (E): HA 4.320 4.320 4.759 -0.439 RESID 185 (E): C 175.662 175.662 175.074 0.588 RESID 185 (E): CA 55.482 55.482 53.901 1.581 RESID 185 (E): CB 31.430 31.430 32.132 -0.702 RESID 185 (E): H 7.600 7.600 7.761 -0.161 RESID 186 (I): N 123.086 123.086 122.174 0.912 RESID 186 (I): HA 4.561 4.561 4.517 0.044 RESID 186 (I): C 177.050 177.050 176.720 0.330 RESID 186 (I): CA 59.694 59.694 59.882 -0.188 RESID 186 (I): CB 35.584 35.584 36.721 -1.137 RESID 186 (I): H 8.821 8.821 8.671 0.150 RESID 187 (I): N 123.581 123.581 124.018 -0.437 RESID 187 (I): HA 4.559 4.559 4.524 0.035 RESID 187 (I): C 175.495 175.495 174.612 0.883 RESID 187 (I): CA 60.955 60.955 62.022 -1.067 RESID 187 (I): CB 39.334 39.334 39.847 -0.513 RESID 187 (I): H 8.785 8.785 9.037 -0.252 RESID 188 (W): N 121.352 121.352 121.435 -0.083 RESID 188 (W): HA 4.532 4.532 5.045 -0.513 RESID 188 (W): C 173.125 173.125 174.186 -1.061 RESID 188 (W): CA 59.075 59.075 56.758 2.317 RESID 188 (W): CB 31.348 31.348 33.127 -1.779 RESID 188 (W): H 7.691 7.691 7.792 -0.101 RESID 189 (S): N 121.263 121.263 117.033 4.230 RESID 189 (S): HA 4.536 4.536 3.866 0.670 RESID 189 (S): C 171.152 171.152 171.461 -0.309 RESID 189 (S): CA 56.768 56.768 56.433 0.335 RESID 189 (S): CB 65.792 65.792 66.161 -0.369 RESID 189 (S): H 6.981 6.981 7.511 -0.530 RESID 190 (G): N 107.507 107.507 105.498 2.009 RESID 190 (G): C 171.156 171.156 172.029 -0.873 RESID 190 (G): CA 45.040 45.040 44.757 0.283 RESID 190 (G): H 7.815 7.815 8.366 -0.551 RESID 191 (K): N 119.422 119.422 117.981 1.441 RESID 191 (K): HA 5.649 5.649 5.468 0.181 RESID 191 (K): C 175.758 175.758 174.890 0.868 RESID 191 (K): CA 54.875 54.875 54.915 -0.040 RESID 191 (K): CB 36.761 36.761 36.919 -0.158 RESID 191 (K): H 8.293 8.293 7.857 0.436 RESID 192 (G): N 110.603 110.603 107.195 3.408 RESID 192 (G): C 171.192 171.192 172.697 -1.505 RESID 192 (G): CA 45.379 45.379 45.599 -0.220 RESID 192 (G): H 8.914 8.914 8.255 0.659 RESID 193 (A): N 125.444 125.444 129.722 -4.278 RESID 193 (A): HA 4.685 4.685 5.002 -0.317 RESID 193 (A): C 176.861 176.861 177.698 -0.837 RESID 193 (A): CA 52.205 52.205 51.891 0.314 RESID 193 (A): CB 20.243 20.243 19.153 1.090 RESID 193 (A): H 8.360 8.360 8.548 -0.188 RESID 194 (V): N 122.659 122.659 121.572 1.087 RESID 194 (V): HA 4.220 4.220 4.271 -0.051 RESID 194 (V): C 175.385 175.385 174.520 0.865 RESID 194 (V): CA 61.252 61.252 60.455 0.797 RESID 194 (V): CB 32.846 32.846 33.859 -1.013 RESID 194 (V): H 8.279 8.279 8.733 -0.454 RESID 195 (S): N 122.496 122.496 117.531 4.965 RESID 195 (S): HA 4.769 4.769 4.453 0.316 RESID 195 (S): C 174.298 174.298 172.842 1.456 RESID 195 (S): CA 57.364 57.364 56.566 0.798 RESID 195 (S): CB 64.988 64.988 64.496 0.492 RESID 195 (S): H 9.140 9.140 7.891 1.249 RESID 196 (Q): N 122.315 122.315 120.261 2.054 RESID 196 (Q): HA 4.530 4.530 4.131 0.399 RESID 196 (Q): C 175.370 175.370 174.653 0.717 RESID 196 (Q): CA 56.084 56.084 54.974 1.110 RESID 196 (Q): CB 30.901 30.901 30.212 0.689 RESID 196 (Q): H 8.700 8.700 8.403 0.297 N HA C CA CB H RESID 4 (M): 0.553 0.296 -0.959 -0.820 0.352 0.394 RESID 5 (V): 2.110 0.460 0.968 -1.052 1.566 -0.531 RESID 6 (G): 6.171 ----- -0.484 0.213 ----- 0.810 RESID 7 (Q): 1.818 ----- 0.427 -1.152 0.828 0.298 RESID 8 (R): 5.314 0.217 1.253 -1.845 2.667 -0.253 RESID 9 (E): 3.436 ----- -0.722 0.173 -1.688 0.323 RESID 12 (P): ----- -0.007 0.814 -0.094 0.008 ----- RESID 13 (V): -0.185 -0.092 -0.304 -0.599 -0.172 -0.113 RESID 14 (E): 0.977 0.048 -0.400 -0.816 0.658 -0.306 RESID 15 (E): ----- -0.058 -0.127 0.235 1.449 ----- RESID 16 (V): -1.923 0.052 -0.171 -0.384 0.511 0.018 RESID 17 (K): -3.909 0.082 -1.494 0.345 0.614 -0.234 RESID 23 (P): ----- 0.026 0.871 -0.031 -0.056 ----- RESID 24 (A): -0.532 -0.232 1.096 0.413 -1.912 0.229 RESID 25 (E): -1.688 0.411 -0.817 -2.426 0.051 -0.397 RESID 29 (P): ----- -0.073 ----- 0.339 1.414 ----- RESID 30 (V): -0.174 ----- ----- -0.394 1.134 0.538 RESID 31 (P): ----- ----- 0.631 ----- ----- ----- RESID 32 (T): -2.246 -0.081 -0.614 0.656 0.168 0.327 RESID 33 (V): 2.635 ----- 0.172 -2.321 0.560 -0.220 RESID 34 (P): ----- -0.110 0.856 0.178 -0.355 ----- RESID 35 (S): 0.899 -0.113 0.041 0.763 0.172 0.070 RESID 36 (V): -0.386 ----- -0.375 -0.138 1.406 -0.333 RESID 37 (P): ----- -0.135 -0.027 -0.432 0.194 ----- RESID 38 (T): -0.755 -0.035 -0.131 -0.842 0.162 0.562 RESID 39 (I): -1.157 0.144 -0.950 -0.873 1.150 -0.388 RESID 43 (P): ----- -0.070 0.663 0.362 -0.228 ----- RESID 44 (G): 0.478 ----- -1.210 0.708 ----- -0.162 RESID 45 (P): ----- -0.177 -0.264 0.809 -0.382 ----- RESID 46 (I): 0.274 0.190 -0.098 -1.136 1.173 0.085 RESID 47 (E): 4.389 0.178 -0.265 -0.272 0.322 -0.009 RESID 48 (H): -2.435 0.039 -0.302 -0.571 -1.803 0.417 RESID 49 (E): 2.467 -0.187 -0.096 0.546 -1.427 -0.016 RESID 50 (D): -2.198 -0.272 0.795 0.035 0.301 -0.161 RESID 51 (Q): -0.634 ----- 0.516 0.418 -0.262 0.042 RESID 52 (T): 1.523 0.031 -0.602 -0.262 0.431 0.395 RESID 53 (A): 1.886 0.025 -0.393 -0.285 -0.909 -0.113 RESID 57 (P): ----- 0.086 0.910 0.343 -0.148 ----- RESID 58 (H): 2.004 -0.142 -1.761 -0.534 -2.240 0.222 RESID 59 (I): 2.574 -0.254 -0.908 -0.165 -0.018 -0.355 RESID 60 (R): 1.949 -0.144 -0.295 -1.100 0.622 -0.275 RESID 61 (H): 2.997 -0.051 0.050 -0.869 -1.969 0.081 RESID 62 (Y): -1.689 -0.077 1.055 2.077 -2.193 -0.362 RESID 63 (D): -0.996 0.403 1.021 -1.447 -0.847 0.273 RESID 64 (W): -0.745 0.147 0.982 -0.625 0.546 -0.404 RESID 65 (N): 0.632 -0.224 -0.431 1.682 1.454 0.456 RESID 66 (G): -0.305 ----- 1.073 1.338 ----- 0.506 RESID 67 (A): -3.877 0.120 0.637 -0.036 1.040 -0.773 RESID 68 (M): -4.003 -0.273 -1.162 0.538 0.390 -0.044 RESID 69 (Q): 0.113 -0.034 -0.491 0.825 -0.945 0.682 RESID 70 (P): ----- 0.057 1.096 -0.027 -0.167 ----- RESID 71 (M): -0.991 -0.268 -1.102 0.927 1.229 -1.251 RESID 72 (V): -3.011 -0.136 -1.100 0.203 0.441 -0.554 RESID 73 (S): -1.629 -0.074 1.401 0.551 -0.276 -0.550 RESID 74 (K): 2.217 -0.202 -0.562 0.668 -0.282 0.161 RESID 75 (M): 2.673 -0.640 -0.213 0.871 0.750 -0.196 RESID 76 (L): -2.818 -0.484 0.672 1.897 -0.263 0.100 RESID 77 (G): -1.632 ----- 0.190 0.126 ----- -0.116 RESID 78 (A): 0.910 -0.300 0.897 0.787 -1.804 0.140 RESID 79 (D): 0.813 -0.273 1.241 0.163 -0.562 -0.196 RESID 80 (G): -0.445 ----- 1.224 0.307 ----- 0.345 RESID 81 (V): 2.059 -0.947 0.842 2.446 -1.619 0.135 RESID 82 (T): 2.439 -0.106 1.329 0.625 -1.375 0.078 RESID 83 (A): 2.913 0.280 0.107 -0.247 0.228 0.086 RESID 84 (G): -2.271 ----- 0.727 0.460 ----- -0.188 RESID 85 (S): -1.013 0.145 -1.203 2.102 0.618 0.033 RESID 86 (V): -0.130 0.491 1.446 1.131 -0.398 1.150 RESID 87 (L): -0.225 0.183 -0.174 0.673 3.117 0.023 RESID 88 (L): -0.824 0.045 -0.977 0.122 2.725 -0.256 RESID 89 (V): 1.945 0.130 -0.042 -0.117 -0.474 0.858 RESID 90 (D): -0.986 0.014 -0.164 -0.031 -0.570 -0.606 RESID 91 (S): 1.614 -0.126 -0.794 -1.127 -0.150 -0.593 RESID 92 (V): 0.734 -0.206 0.592 1.143 0.014 -1.083 RESID 93 (N): 4.609 -0.071 0.389 0.256 -0.341 -0.102 RESID 94 (N): 2.906 -0.083 -0.762 0.695 -0.504 0.264 RESID 95 (R): 4.116 0.079 -0.021 -0.819 -1.662 0.199 RESID 96 (T): -5.123 0.730 -0.270 -1.053 1.362 0.290 RESID 97 (N): -3.460 0.109 0.642 -0.638 -1.474 -0.423 RESID 98 (G): 1.805 ----- -0.215 0.497 ----- 0.734 RESID 99 (S): 0.109 -1.007 -0.491 1.407 -1.415 0.182 RESID 100 (L): 3.338 -0.285 -0.870 1.063 0.055 -0.933 RESID 101 (N): 0.742 0.314 -0.107 -0.094 -1.129 0.342 RESID 102 (A): 3.403 -0.113 0.985 -0.139 -0.478 0.325 RESID 103 (A): 4.275 0.138 1.297 1.312 -0.878 0.321 RESID 104 (E): -0.232 0.131 1.229 -0.277 0.940 -0.114 RESID 105 (A): 1.584 -0.575 -1.140 0.637 -1.337 -0.472 RESID 106 (T): -0.236 -0.335 -1.447 0.134 0.304 -0.062 RESID 107 (E): -0.719 0.007 0.309 -0.325 -0.293 0.120 RESID 108 (T): -1.444 -0.116 -0.494 0.315 -0.291 -0.028 RESID 109 (L): 2.904 0.161 -0.859 -0.001 -0.061 -0.709 RESID 110 (R): -0.385 -0.178 -0.182 1.272 0.553 0.512 RESID 111 (N): -1.093 -0.109 0.195 0.254 -0.542 0.357 RESID 112 (A): -0.286 0.121 0.508 -0.348 -1.327 -0.070 RESID 113 (L): -0.877 -0.038 -1.664 -0.953 3.051 -0.823 RESID 114 (A): -0.012 0.296 -0.076 -0.708 0.371 0.203 RESID 115 (N): 0.200 0.049 -0.325 -0.769 0.101 -0.043 RESID 116 (N): 1.573 -0.166 -0.091 2.070 0.631 0.647 RESID 117 (G): -1.832 ----- -0.569 -0.353 ----- 0.357 RESID 118 (K): -0.229 -0.066 -1.166 -0.165 0.010 -0.387 RESID 119 (F): -2.735 -0.141 -0.121 -0.947 2.074 0.493 RESID 120 (T): 0.093 -0.258 0.305 0.355 0.328 -0.265 RESID 121 (L): -0.943 0.420 1.257 0.027 -0.899 0.370 RESID 122 (V): 5.055 -0.478 1.854 2.410 -1.933 0.065 RESID 123 (S): 7.084 -0.189 -0.233 0.965 0.473 0.734 RESID 124 (A): -0.749 0.037 1.766 0.287 -0.489 0.133 RESID 125 (Q): 1.292 0.056 1.293 0.812 0.278 -0.245 RESID 126 (Q): 2.827 -0.272 1.420 1.097 -1.069 0.072 RESID 127 (L): -2.578 -0.172 -0.313 -0.405 0.315 -0.613 RESID 128 (S): -0.477 ----- 0.601 0.698 -0.364 0.019 RESID 129 (M): -0.236 0.129 -0.195 0.436 0.505 0.245 RESID 130 (A): 0.400 0.290 0.387 -0.362 1.326 -0.789 RESID 131 (K): -2.533 -0.131 -1.105 1.016 0.386 -0.062 RESID 132 (Q): 0.182 0.008 1.026 0.594 -0.048 0.109 RESID 133 (Q): 2.146 0.035 -0.694 0.074 -0.412 -0.155 RESID 134 (L): 2.828 0.061 -1.041 -1.028 -0.125 -0.322 RESID 135 (G): 2.725 ----- -0.220 1.161 ----- -0.087 RESID 136 (L): -1.602 0.204 0.353 -1.537 0.268 0.118 RESID 137 (S): 5.368 -0.136 0.859 0.299 -0.927 0.316 RESID 138 (P): ----- -0.074 0.501 0.510 0.091 ----- RESID 139 (Q): -2.248 -0.002 0.153 -1.002 -0.252 0.085 RESID 140 (D): 1.857 0.160 0.107 -1.075 0.250 -0.208 RESID 141 (S): 7.286 0.262 -1.275 -2.038 1.366 0.934 RESID 142 (L): -0.573 -0.060 -0.946 -1.274 -0.838 0.157 RESID 143 (G): 0.846 ----- 0.497 -0.029 ----- -0.549 RESID 144 (T): -0.254 -0.229 1.200 0.627 -0.903 0.109 RESID 145 (R): -0.542 -0.160 -1.026 0.335 0.216 -0.113 RESID 146 (S): -1.093 -0.177 1.044 0.076 -0.193 -0.294 RESID 147 (K): 0.694 0.022 -0.797 -0.310 -0.109 -0.432 RESID 148 (A): -1.769 -0.152 0.026 0.452 0.848 -0.415 RESID 149 (I): -2.280 -0.091 -0.567 -0.513 -0.185 -0.595 RESID 150 (G): -1.426 ----- 0.870 0.011 ----- -0.732 RESID 151 (I): -0.293 -0.022 -0.460 0.277 -0.619 0.574 RESID 152 (A): -1.038 -0.086 0.202 -0.298 1.010 -0.117 RESID 153 (R): 1.346 -0.101 1.244 1.102 -0.508 0.341 RESID 154 (N): 2.625 -0.132 1.001 1.869 0.793 -0.273 RESID 155 (V): -6.964 0.380 -0.492 -0.897 -1.283 0.154 RESID 156 (G): 1.584 ----- 1.213 0.870 ----- -0.209 RESID 157 (A): -1.187 -0.499 0.643 1.017 -1.495 0.221 RESID 158 (H): 2.654 -0.391 0.093 -1.632 -0.369 -0.164 RESID 159 (Y): 0.187 0.962 -0.012 -1.949 1.979 -0.204 RESID 160 (V): 2.037 0.004 -0.891 -0.144 -1.161 -0.165 RESID 161 (L): -0.777 0.157 0.143 -0.308 2.195 -0.248 RESID 162 (Y): -0.354 0.259 0.089 -1.246 2.082 -0.320 RESID 163 (S): -2.553 0.158 -0.499 2.090 0.464 0.664 RESID 164 (S): 0.003 0.273 -0.590 -0.878 0.283 0.374 RESID 165 (A): 4.830 -0.135 -1.456 -1.758 -2.264 0.697 RESID 166 (S): -1.055 -0.386 -1.277 0.166 0.087 0.411 RESID 167 (G): -1.525 ----- 0.242 -0.988 ----- -0.392 RESID 168 (N): 5.089 -0.505 2.752 0.894 -1.274 0.776 RESID 169 (V): 1.012 -0.186 -0.834 -0.879 -0.394 0.340 RESID 170 (N): 1.136 0.190 1.922 -0.543 0.164 0.375 RESID 171 (A): 0.852 0.306 -2.020 1.520 -1.820 0.720 RESID 172 (P): ----- -0.560 -0.737 2.162 -0.762 ----- RESID 173 (T): -1.238 0.064 -0.086 -1.518 1.363 -0.261 RESID 174 (L): -1.086 -0.064 -1.331 -0.689 2.186 0.026 RESID 175 (Q): -3.193 0.579 -0.239 -1.513 2.933 0.231 RESID 176 (M): -2.174 0.064 -0.549 -0.009 1.617 -0.387 RESID 177 (Q): -2.375 0.362 -0.138 -0.534 0.589 0.089 RESID 178 (L): -3.969 -0.138 -1.058 -0.041 1.676 -0.160 RESID 179 (M): 2.126 -0.018 0.704 -0.373 3.220 1.242 RESID 180 (L): 1.662 0.529 0.953 -1.016 1.314 -0.102 RESID 181 (V): 5.449 -0.627 -0.628 3.039 -0.546 -0.025 RESID 182 (Q): -2.271 -0.008 -0.625 0.711 0.485 0.369 RESID 183 (T): -4.771 0.166 1.006 -1.365 0.919 -0.806 RESID 184 (G): -0.099 ----- -0.015 0.850 ----- 0.323 RESID 185 (E): 0.217 -0.439 0.588 1.581 -0.702 -0.161 RESID 186 (I): 0.912 0.044 0.330 -0.188 -1.137 0.150 RESID 187 (I): -0.437 0.035 0.883 -1.067 -0.513 -0.252 RESID 188 (W): -0.083 -0.513 -1.061 2.317 -1.779 -0.101 RESID 189 (S): 4.230 0.670 -0.309 0.335 -0.369 -0.530 RESID 190 (G): 2.009 ----- -0.873 0.283 ----- -0.551 RESID 191 (K): 1.441 0.181 0.868 -0.040 -0.158 0.436 RESID 192 (G): 3.408 ----- -1.505 -0.220 ----- 0.659 RESID 193 (A): -4.278 -0.317 -0.837 0.314 1.090 -0.188 RESID 194 (V): 1.087 -0.051 0.865 0.797 -1.013 -0.454 RESID 195 (S): 4.965 0.316 1.456 0.798 0.492 1.249 RESID 196 (Q): 2.054 0.399 0.717 1.110 0.689 0.297 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 164 Average Difference: -0.385 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 186 Average Difference: -0.001 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 176 Average Difference: -0.029 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 177 Average Difference: -0.075 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 161 Average Difference: -0.056 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 164 Average Difference: -0.014 +/- 0.437 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.238 0.436 RESID 3 (H): C 173.984 173.984 175.371 -1.387 RESID 3 (H): CA 55.399 55.399 55.959 -0.560 RESID 3 (H): CB 29.078 29.078 27.974 1.104 RESID 4 (M): N 122.806 122.806 121.325 1.481 RESID 4 (M): HA 4.485 4.485 4.459 0.026 RESID 4 (M): C 175.849 175.849 177.475 -1.626 RESID 4 (M): CA 55.353 55.353 55.780 -0.427 RESID 4 (M): CB 33.158 33.158 33.119 0.039 RESID 4 (M): H 8.424 8.424 8.340 0.084 RESID 5 (V): N 122.038 122.038 124.680 -2.642 RESID 5 (V): HA 4.075 4.075 3.655 0.420 RESID 5 (V): C 176.576 176.576 176.170 0.406 RESID 5 (V): CA 62.630 62.630 63.853 -1.223 RESID 5 (V): CB 32.769 32.769 31.210 1.559 RESID 5 (V): H 8.226 8.226 8.859 -0.633 RESID 6 (G): N 112.836 112.836 107.100 5.736 RESID 6 (G): C 173.893 173.893 174.599 -0.706 RESID 6 (G): CA 45.246 45.246 44.772 0.474 RESID 6 (G): H 8.502 8.502 7.877 0.625 RESID 7 (Q): N 119.793 119.793 117.894 1.899 RESID 7 (Q): C 175.757 175.757 175.604 0.153 RESID 7 (Q): CA 55.645 55.645 56.813 -1.168 RESID 7 (Q): CB 29.790 29.790 28.149 1.641 RESID 7 (Q): H 8.116 8.116 8.343 -0.227 RESID 8 (R): N 122.587 122.587 117.472 5.115 RESID 8 (R): HA 4.313 4.313 4.161 0.152 RESID 8 (R): C 175.932 175.932 175.999 -0.067 RESID 8 (R): CA 56.069 56.069 56.573 -0.504 RESID 8 (R): CB 30.942 30.942 28.287 2.655 RESID 8 (R): H 8.398 8.398 8.623 -0.225 RESID 9 (E): N 123.302 123.302 119.340 3.962 RESID 9 (E): C 174.195 174.195 175.565 -1.370 RESID 9 (E): CA 54.026 54.026 57.848 -3.822 RESID 9 (E): CB 29.231 29.231 29.242 -0.011 RESID 9 (E): H 8.391 8.391 8.644 -0.253 RESID 12 (P): HA 4.419 4.419 4.615 -0.196 RESID 12 (P): C 176.901 176.901 176.200 0.701 RESID 12 (P): CA 63.035 63.035 62.773 0.262 RESID 12 (P): CB 32.013 32.013 32.042 -0.029 RESID 13 (V): N 120.126 120.126 118.242 1.884 RESID 13 (V): HA 4.045 4.045 4.227 -0.182 RESID 13 (V): C 176.109 176.109 176.575 -0.466 RESID 13 (V): CA 62.376 62.376 61.629 0.747 RESID 13 (V): CB 32.756 32.756 32.555 0.201 RESID 13 (V): H 8.122 8.122 8.169 -0.047 RESID 14 (E): N 124.120 124.120 124.369 -0.249 RESID 14 (E): HA 4.318 4.318 4.287 0.031 RESID 14 (E): C 175.866 175.866 175.996 -0.130 RESID 14 (E): CA 55.975 55.975 55.524 0.451 RESID 14 (E): CB 29.928 29.928 28.070 1.858 RESID 14 (E): H 8.363 8.363 8.615 -0.252 RESID 15 (E): HA 4.306 4.306 4.143 0.163 RESID 15 (E): C 175.899 175.899 176.782 -0.883 RESID 15 (E): CA 56.101 56.101 56.478 -0.377 RESID 15 (E): CB 29.999 29.999 30.621 -0.622 RESID 16 (V): N 122.468 122.468 123.136 -0.668 RESID 16 (V): HA 4.057 4.057 4.133 -0.076 RESID 16 (V): C 175.740 175.740 175.934 -0.194 RESID 16 (V): CA 62.320 62.320 62.302 0.018 RESID 16 (V): CB 32.687 32.687 32.564 0.123 RESID 16 (V): H 8.176 8.176 8.361 -0.185 RESID 17 (K): N 126.968 126.968 127.820 -0.852 RESID 17 (K): HA 4.597 4.597 4.417 0.180 RESID 17 (K): C 174.199 174.199 174.913 -0.714 RESID 17 (K): CA 53.895 53.895 55.124 -1.229 RESID 17 (K): CB 32.620 32.620 31.093 1.527 RESID 17 (K): H 8.369 8.369 8.437 -0.068 RESID 23 (P): HA 4.382 4.382 4.413 -0.031 RESID 23 (P): C 176.407 176.407 176.443 -0.036 RESID 23 (P): CA 63.038 63.038 62.425 0.613 RESID 23 (P): CB 32.117 32.117 32.396 -0.279 RESID 24 (A): N 124.440 124.440 124.345 0.095 RESID 24 (A): HA 4.278 4.278 4.248 0.030 RESID 24 (A): C 177.471 177.471 176.934 0.537 RESID 24 (A): CA 52.324 52.324 52.642 -0.318 RESID 24 (A): CB 19.340 19.340 17.778 1.562 RESID 24 (A): H 8.345 8.345 8.376 -0.031 RESID 25 (E): N 120.662 120.662 123.266 -2.604 RESID 25 (E): HA 4.612 4.612 4.594 0.018 RESID 25 (E): C 174.313 174.313 174.525 -0.212 RESID 25 (E): CA 53.742 53.742 54.470 -0.728 RESID 25 (E): CB 29.088 29.088 30.282 -1.194 RESID 25 (E): H 8.219 8.219 8.527 -0.308 RESID 29 (P): HA 4.419 4.419 4.568 -0.149 RESID 29 (P): CA 62.995 62.995 62.400 0.595 RESID 29 (P): CB 32.062 32.062 32.304 -0.242 RESID 30 (V): N 121.551 121.551 119.863 1.688 RESID 30 (V): CA 59.806 59.806 61.361 -1.555 RESID 30 (V): CB 32.511 32.511 30.953 1.558 RESID 30 (V): H 8.161 8.161 8.203 -0.042 RESID 31 (P): C 176.894 176.894 175.991 0.903 RESID 32 (T): N 115.226 115.226 113.906 1.320 RESID 32 (T): HA 4.276 4.276 4.575 -0.299 RESID 32 (T): C 174.345 174.345 173.918 0.427 RESID 32 (T): CA 61.925 61.925 61.140 0.785 RESID 32 (T): CB 69.930 69.930 71.089 -1.159 RESID 32 (T): H 8.184 8.184 7.884 0.300 RESID 33 (V): N 123.624 123.624 123.174 0.450 RESID 33 (V): C 174.291 174.291 174.711 -0.420 RESID 33 (V): CA 59.600 59.600 59.835 -0.235 RESID 33 (V): CB 32.697 32.697 31.357 1.340 RESID 33 (V): H 8.097 8.097 8.120 -0.023 RESID 34 (P): HA 4.425 4.425 4.489 -0.064 RESID 34 (P): C 176.745 176.745 175.876 0.869 RESID 34 (P): CA 63.203 63.203 62.682 0.521 RESID 34 (P): CB 32.217 32.217 32.409 -0.192 RESID 35 (S): N 116.407 116.407 116.033 0.374 RESID 35 (S): HA 4.427 4.427 4.517 -0.090 RESID 35 (S): C 174.178 174.178 174.046 0.132 RESID 35 (S): CA 58.196 58.196 57.509 0.687 RESID 35 (S): CB 63.911 63.911 63.836 0.075 RESID 35 (S): H 8.316 8.316 8.158 0.158 RESID 36 (V): N 122.591 122.591 123.881 -1.290 RESID 36 (V): C 174.385 174.385 175.489 -1.104 RESID 36 (V): CA 59.656 59.656 61.175 -1.519 RESID 36 (V): CB 32.719 32.719 31.731 0.988 RESID 36 (V): H 8.047 8.047 8.465 -0.418 RESID 37 (P): HA 4.421 4.421 4.509 -0.088 RESID 37 (P): C 176.894 176.894 176.936 -0.042 RESID 37 (P): CA 63.203 63.203 63.580 -0.376 RESID 37 (P): CB 32.217 32.217 32.212 0.005 RESID 38 (T): N 115.193 115.193 114.595 0.598 RESID 38 (T): HA 4.273 4.273 4.330 -0.057 RESID 38 (T): C 174.267 174.267 174.069 0.198 RESID 38 (T): CA 61.924 61.924 61.513 0.411 RESID 38 (T): CB 69.928 69.928 69.454 0.474 RESID 38 (T): H 8.185 8.185 7.700 0.485 RESID 39 (I): N 124.643 124.643 127.026 -2.383 RESID 39 (I): HA 4.488 4.488 4.506 -0.018 RESID 39 (I): C 174.378 174.378 174.946 -0.568 RESID 39 (I): CA 58.549 58.549 58.284 0.265 RESID 39 (I): CB 38.787 38.787 39.189 -0.402 RESID 39 (I): H 8.105 8.105 8.192 -0.087 RESID 43 (P): HA 4.436 4.436 4.513 -0.077 RESID 43 (P): C 177.013 177.013 176.541 0.472 RESID 43 (P): CA 63.271 63.271 63.002 0.269 RESID 43 (P): CB 32.178 32.178 32.334 -0.155 RESID 44 (G): N 109.111 109.111 110.529 -1.418 RESID 44 (G): C 171.702 171.702 172.026 -0.324 RESID 44 (G): CA 44.517 44.517 44.343 0.174 RESID 44 (G): H 8.193 8.193 8.231 -0.038 RESID 45 (P): HA 4.424 4.424 4.641 -0.217 RESID 45 (P): C 176.988 176.988 176.599 0.389 RESID 45 (P): CA 63.072 63.072 62.887 0.185 RESID 45 (P): CB 32.063 32.063 32.425 -0.362 RESID 46 (I): N 120.850 120.850 123.041 -2.191 RESID 46 (I): HA 4.097 4.097 4.079 0.018 RESID 46 (I): C 176.217 176.217 176.047 0.170 RESID 46 (I): CA 61.129 61.129 61.596 -0.466 RESID 46 (I): CB 38.700 38.700 38.250 0.450 RESID 46 (I): H 8.165 8.165 8.046 0.119 RESID 47 (E): N 124.520 124.520 121.028 3.492 RESID 47 (E): HA 4.288 4.288 4.166 0.122 RESID 47 (E): C 175.841 175.841 175.745 0.096 RESID 47 (E): CA 56.080 56.080 56.445 -0.365 RESID 47 (E): CB 29.777 29.777 29.028 0.749 RESID 47 (E): H 8.356 8.356 8.386 -0.030 RESID 48 (H): N 119.469 119.469 120.672 -1.203 RESID 48 (H): HA 4.673 4.673 4.773 -0.100 RESID 48 (H): C 174.208 174.208 174.930 -0.722 RESID 48 (H): CA 55.247 55.247 55.598 -0.351 RESID 48 (H): CB 29.080 29.080 31.567 -2.487 RESID 48 (H): H 8.490 8.490 8.179 0.311 RESID 49 (E): N 122.320 122.320 119.756 2.564 RESID 49 (E): HA 4.313 4.313 4.598 -0.285 RESID 49 (E): C 175.778 175.778 174.740 1.038 RESID 49 (E): CA 56.281 56.281 55.419 0.862 RESID 49 (E): CB 29.736 29.736 31.681 -1.946 RESID 49 (E): H 8.494 8.494 8.335 0.159 RESID 50 (D): N 121.363 121.363 119.982 1.381 RESID 50 (D): HA 4.598 4.598 4.759 -0.161 RESID 50 (D): C 176.075 176.075 174.966 1.109 RESID 50 (D): CA 54.220 54.220 54.115 0.104 RESID 50 (D): CB 40.686 40.686 41.313 -0.627 RESID 50 (D): H 8.504 8.504 8.447 0.057 RESID 51 (Q): N 120.912 120.912 117.042 3.870 RESID 51 (Q): C 176.088 176.088 174.921 1.167 RESID 51 (Q): CA 55.993 55.993 56.580 -0.586 RESID 51 (Q): CB 29.448 29.448 28.419 1.029 RESID 51 (Q): H 8.378 8.378 8.147 0.231 RESID 52 (T): N 115.165 115.165 110.169 4.996 RESID 52 (T): HA 4.272 4.272 4.536 -0.264 RESID 52 (T): C 173.951 173.951 173.416 0.535 RESID 52 (T): CA 61.933 61.933 61.457 0.476 RESID 52 (T): CB 69.862 69.862 70.330 -0.468 RESID 52 (T): H 8.185 8.185 7.957 0.228 RESID 53 (A): N 127.799 127.799 124.973 2.826 RESID 53 (A): HA 4.571 4.571 4.910 -0.339 RESID 53 (A): C 174.813 174.813 175.281 -0.468 RESID 53 (A): CA 50.362 50.362 50.682 -0.320 RESID 53 (A): CB 18.247 18.247 18.634 -0.387 RESID 53 (A): H 8.164 8.164 8.665 -0.501 RESID 57 (P): HA 4.366 4.366 4.595 -0.229 RESID 57 (P): C 176.585 176.585 175.867 0.718 RESID 57 (P): CA 62.976 62.976 62.512 0.464 RESID 57 (P): CB 32.120 32.120 32.398 -0.278 RESID 58 (H): N 118.990 118.990 116.878 2.112 RESID 58 (H): HA 4.674 4.674 4.840 -0.166 RESID 58 (H): C 173.957 173.957 174.240 -0.283 RESID 58 (H): CA 55.075 55.075 55.220 -0.145 RESID 58 (H): CB 29.079 29.079 31.398 -2.319 RESID 58 (H): H 8.486 8.486 8.056 0.430 RESID 59 (I): N 123.937 123.937 122.054 1.883 RESID 59 (I): HA 4.068 4.068 4.239 -0.171 RESID 59 (I): C 175.517 175.517 176.725 -1.208 RESID 59 (I): CA 60.640 60.640 60.800 -0.160 RESID 59 (I): CB 38.691 38.691 38.801 -0.110 RESID 59 (I): H 8.187 8.187 8.501 -0.314 RESID 60 (R): N 125.434 125.434 123.400 2.034 RESID 60 (R): HA 4.205 4.205 4.382 -0.177 RESID 60 (R): C 174.903 174.903 175.585 -0.682 RESID 60 (R): CA 55.609 55.609 56.076 -0.467 RESID 60 (R): CB 31.425 31.425 31.492 -0.068 RESID 60 (R): H 8.303 8.303 8.570 -0.267 RESID 61 (H): N 119.416 119.416 116.495 2.921 RESID 61 (H): HA 4.872 4.872 4.920 -0.048 RESID 61 (H): C 173.552 173.552 173.583 -0.031 RESID 61 (H): CA 54.172 54.172 54.847 -0.675 RESID 61 (H): CB 30.510 30.510 32.358 -1.847 RESID 61 (H): H 8.535 8.535 8.378 0.157 RESID 62 (Y): N 120.068 120.068 121.801 -1.733 RESID 62 (Y): HA 4.477 4.477 4.521 -0.044 RESID 62 (Y): C 175.754 175.754 174.690 1.064 RESID 62 (Y): CA 57.322 57.322 55.109 2.213 RESID 62 (Y): CB 38.989 38.989 41.165 -2.176 RESID 62 (Y): H 8.689 8.689 8.978 -0.289 RESID 63 (D): N 121.402 121.402 122.392 -0.990 RESID 63 (D): HA 5.013 5.013 4.554 0.459 RESID 63 (D): C 177.664 177.664 176.613 1.051 RESID 63 (D): CA 51.243 51.243 52.822 -1.579 RESID 63 (D): CB 38.148 38.148 38.922 -0.774 RESID 63 (D): H 8.625 8.625 8.216 0.409 RESID 64 (W): N 124.289 124.289 125.302 -1.013 RESID 64 (W): HA 4.407 4.407 4.261 0.146 RESID 64 (W): C 179.011 179.011 178.057 0.954 RESID 64 (W): CA 60.455 60.455 61.066 -0.611 RESID 64 (W): CB 29.994 29.994 29.459 0.535 RESID 64 (W): H 7.801 7.801 8.454 -0.653 RESID 65 (N): N 117.954 117.954 117.525 0.429 RESID 65 (N): HA 4.211 4.211 4.456 -0.245 RESID 65 (N): C 177.015 177.015 177.484 -0.469 RESID 65 (N): CA 57.907 57.907 56.368 1.539 RESID 65 (N): CB 39.560 39.560 38.082 1.478 RESID 65 (N): H 9.399 9.399 8.979 0.420 RESID 66 (G): N 106.308 106.308 106.190 0.118 RESID 66 (G): C 175.349 175.349 174.138 1.211 RESID 66 (G): CA 47.020 47.020 45.554 1.466 RESID 66 (G): H 8.333 8.333 7.686 0.647 RESID 67 (A): N 119.330 119.330 123.156 -3.826 RESID 67 (A): HA 4.547 4.547 4.406 0.141 RESID 67 (A): C 179.562 179.562 178.901 0.661 RESID 67 (A): CA 53.422 53.422 53.487 -0.065 RESID 67 (A): CB 20.778 20.778 19.742 1.036 RESID 67 (A): H 7.123 7.123 7.875 -0.752 RESID 68 (M): N 114.685 114.685 118.716 -4.031 RESID 68 (M): HA 4.018 4.018 4.284 -0.266 RESID 68 (M): C 177.663 177.663 178.860 -1.197 RESID 68 (M): CA 59.740 59.740 59.218 0.522 RESID 68 (M): CB 33.145 33.145 32.789 0.356 RESID 68 (M): H 8.717 8.717 8.786 -0.069 RESID 69 (Q): N 118.509 118.509 118.326 0.183 RESID 69 (Q): HA 4.032 4.032 4.077 -0.045 RESID 69 (Q): C 175.803 175.803 176.332 -0.529 RESID 69 (Q): CA 61.868 61.868 61.042 0.826 RESID 69 (Q): CB 25.159 25.159 26.187 -1.028 RESID 69 (Q): H 8.711 8.711 8.029 0.682 RESID 70 (P): HA 4.408 4.408 4.367 0.041 RESID 70 (P): C 179.663 179.663 178.456 1.207 RESID 70 (P): CA 65.622 65.622 65.564 0.058 RESID 70 (P): CB 31.139 31.139 31.335 -0.197 RESID 71 (M): N 116.081 116.081 117.193 -1.112 RESID 71 (M): HA 4.158 4.158 4.475 -0.317 RESID 71 (M): C 177.129 177.129 178.143 -1.014 RESID 71 (M): CA 59.926 59.926 58.832 1.094 RESID 71 (M): CB 34.221 34.221 33.157 1.064 RESID 71 (M): H 6.676 6.676 7.966 -1.290 RESID 72 (V): N 118.411 118.411 121.313 -2.902 RESID 72 (V): HA 3.293 3.293 3.410 -0.117 RESID 72 (V): C 177.179 177.179 178.209 -1.030 RESID 72 (V): CA 66.777 66.777 66.568 0.209 RESID 72 (V): CB 31.349 31.349 30.953 0.396 RESID 72 (V): H 8.362 8.362 8.911 -0.549 RESID 73 (S): N 112.325 112.325 113.873 -1.548 RESID 73 (S): HA 4.007 4.007 4.070 -0.063 RESID 73 (S): C 177.098 177.098 175.719 1.379 RESID 73 (S): CA 62.030 62.030 61.515 0.515 RESID 73 (S): CB 62.717 62.717 62.950 -0.233 RESID 73 (S): H 7.751 7.751 8.231 -0.480 RESID 74 (K): N 120.769 120.769 118.337 2.432 RESID 74 (K): HA 4.012 4.012 4.238 -0.226 RESID 74 (K): C 178.827 178.827 179.423 -0.596 RESID 74 (K): CA 58.879 58.879 58.219 0.659 RESID 74 (K): CB 32.532 32.532 32.821 -0.289 RESID 74 (K): H 7.402 7.402 7.270 0.132 RESID 75 (M): N 122.438 122.438 119.456 2.982 RESID 75 (M): HA 1.930 1.930 2.588 -0.658 RESID 75 (M): C 177.036 177.036 177.038 -0.002 RESID 75 (M): CA 58.624 58.624 57.660 0.964 RESID 75 (M): CB 32.344 32.344 31.534 0.810 RESID 75 (M): H 7.737 7.737 7.662 0.075 RESID 76 (L): N 114.339 114.339 117.030 -2.691 RESID 76 (L): HA 3.737 3.737 4.277 -0.540 RESID 76 (L): C 177.596 177.596 177.063 0.533 RESID 76 (L): CA 56.513 56.513 54.556 1.957 RESID 76 (L): CB 41.591 41.591 41.945 -0.354 RESID 76 (L): H 7.497 7.497 7.355 0.142 RESID 77 (G): N 104.177 104.177 106.091 -1.914 RESID 77 (G): C 174.095 174.095 173.903 0.192 RESID 77 (G): CA 44.540 44.540 44.487 0.053 RESID 77 (G): H 7.297 7.297 7.425 -0.128 RESID 78 (A): N 124.611 124.611 123.506 1.105 RESID 78 (A): HA 4.325 4.325 4.616 -0.291 RESID 78 (A): C 177.664 177.664 177.039 0.625 RESID 78 (A): CA 52.321 52.321 51.282 1.039 RESID 78 (A): CB 19.084 19.084 20.838 -1.754 RESID 78 (A): H 7.285 7.285 7.101 0.184 RESID 79 (D): N 121.546 121.546 121.195 0.351 RESID 79 (D): HA 4.427 4.427 4.695 -0.268 RESID 79 (D): C 177.171 177.171 175.912 1.259 RESID 79 (D): CA 55.605 55.605 55.404 0.201 RESID 79 (D): CB 40.492 40.492 41.000 -0.508 RESID 79 (D): H 8.538 8.538 8.711 -0.173 RESID 80 (G): N 109.725 109.725 110.806 -1.081 RESID 80 (G): C 174.559 174.559 173.285 1.274 RESID 80 (G): CA 45.405 45.405 45.121 0.284 RESID 80 (G): H 8.610 8.610 8.240 0.370 RESID 81 (V): N 122.083 122.083 120.223 1.860 RESID 81 (V): HA 3.800 3.800 4.899 -1.099 RESID 81 (V): C 175.283 175.283 175.159 0.124 RESID 81 (V): CA 63.250 63.250 60.728 2.522 RESID 81 (V): CB 31.402 31.402 33.814 -2.412 RESID 81 (V): H 7.489 7.489 7.340 0.149 RESID 82 (T): N 122.356 122.356 121.516 0.840 RESID 82 (T): HA 4.396 4.396 4.533 -0.137 RESID 82 (T): C 174.325 174.325 173.186 1.139 RESID 82 (T): CA 61.072 61.072 61.162 -0.090 RESID 82 (T): CB 70.156 70.156 71.673 -1.517 RESID 82 (T): H 7.864 7.864 8.089 -0.225 RESID 83 (A): N 130.021 130.021 126.346 3.675 RESID 83 (A): HA 3.973 3.973 3.782 0.191 RESID 83 (A): C 177.978 177.978 178.384 -0.406 RESID 83 (A): CA 52.948 52.948 52.997 -0.049 RESID 83 (A): CB 18.468 18.468 18.540 -0.072 RESID 83 (A): H 8.729 8.729 8.574 0.155 RESID 84 (G): N 110.093 110.093 111.742 -1.649 RESID 84 (G): C 174.787 174.787 173.747 1.040 RESID 84 (G): CA 45.210 45.210 44.620 0.590 RESID 84 (G): H 8.675 8.675 9.081 -0.406 RESID 85 (S): N 115.189 115.189 115.320 -0.131 RESID 85 (S): HA 4.569 4.569 4.343 0.226 RESID 85 (S): C 172.491 172.491 173.896 -1.405 RESID 85 (S): CA 59.099 59.099 57.131 1.968 RESID 85 (S): CB 65.399 65.399 65.683 -0.284 RESID 85 (S): H 7.452 7.452 7.502 -0.050 RESID 86 (V): N 124.331 124.331 124.378 -0.047 RESID 86 (V): HA 4.879 4.879 4.430 0.449 RESID 86 (V): C 176.013 176.013 174.182 1.831 RESID 86 (V): CA 62.853 62.853 61.355 1.498 RESID 86 (V): CB 32.239 32.239 31.830 0.409 RESID 86 (V): H 9.431 9.431 8.247 1.184 RESID 87 (L): N 130.783 130.783 131.249 -0.466 RESID 87 (L): HA 4.810 4.810 4.463 0.347 RESID 87 (L): C 173.896 173.896 174.286 -0.390 RESID 87 (L): CA 53.442 53.442 52.601 0.841 RESID 87 (L): CB 46.178 46.178 41.382 4.796 RESID 87 (L): H 9.198 9.198 8.824 0.374 RESID 88 (L): N 128.383 128.383 129.737 -1.354 RESID 88 (L): HA 4.453 4.453 4.358 0.095 RESID 88 (L): C 173.805 173.805 175.695 -1.890 RESID 88 (L): CA 54.418 54.418 54.433 -0.015 RESID 88 (L): CB 43.743 43.743 41.090 2.652 RESID 88 (L): H 8.309 8.309 7.956 0.353 RESID 89 (V): N 128.767 128.767 123.803 4.964 RESID 89 (V): HA 3.950 3.950 3.986 -0.036 RESID 89 (V): C 174.512 174.512 175.075 -0.563 RESID 89 (V): CA 62.122 62.122 61.433 0.689 RESID 89 (V): CB 32.017 32.017 31.868 0.149 RESID 89 (V): H 8.767 8.767 7.830 0.937 RESID 90 (D): N 126.887 126.887 127.541 -0.654 RESID 90 (D): HA 4.583 4.583 4.512 0.071 RESID 90 (D): C 175.333 175.333 175.552 -0.219 RESID 90 (D): CA 53.311 53.311 53.201 0.110 RESID 90 (D): CB 42.066 42.066 42.883 -0.817 RESID 90 (D): H 7.857 7.857 8.407 -0.550 RESID 91 (S): N 116.168 116.168 115.355 0.813 RESID 91 (S): HA 4.238 4.238 4.272 -0.034 RESID 91 (S): C 174.271 174.271 175.419 -1.148 RESID 91 (S): CA 58.589 58.589 59.435 -0.846 RESID 91 (S): CB 63.647 63.647 63.421 0.226 RESID 91 (S): H 7.701 7.701 8.295 -0.594 RESID 92 (V): N 124.074 124.074 125.799 -1.725 RESID 92 (V): HA 3.711 3.711 3.743 -0.032 RESID 92 (V): C 175.840 175.840 175.480 0.360 RESID 92 (V): CA 62.687 62.687 63.580 -0.893 RESID 92 (V): CB 31.163 31.163 31.618 -0.455 RESID 92 (V): H 7.869 7.869 8.900 -1.031 RESID 93 (N): N 126.619 126.619 123.316 3.303 RESID 93 (N): HA 4.689 4.689 4.685 0.004 RESID 93 (N): C 174.982 174.982 174.506 0.476 RESID 93 (N): CA 52.616 52.616 52.425 0.192 RESID 93 (N): CB 40.407 40.407 40.800 -0.393 RESID 93 (N): H 8.336 8.336 8.427 -0.091 RESID 94 (N): N 122.103 122.103 118.683 3.420 RESID 94 (N): HA 4.870 4.870 4.931 -0.061 RESID 94 (N): C 174.382 174.382 175.197 -0.815 RESID 94 (N): CA 53.069 53.069 52.647 0.423 RESID 94 (N): CB 38.126 38.126 38.557 -0.431 RESID 94 (N): H 9.086 9.086 8.784 0.302 RESID 95 (R): N 128.351 128.351 124.159 4.192 RESID 95 (R): HA 4.766 4.766 4.691 0.075 RESID 95 (R): C 177.101 177.101 176.984 0.117 RESID 95 (R): CA 54.709 54.709 55.443 -0.734 RESID 95 (R): CB 29.410 29.410 30.948 -1.538 RESID 95 (R): H 9.282 9.282 9.047 0.235 RESID 96 (T): N 111.421 111.421 116.538 -5.117 RESID 96 (T): HA 4.881 4.881 4.159 0.722 RESID 96 (T): C 174.207 174.207 174.502 -0.295 RESID 96 (T): CA 61.844 61.844 62.822 -0.978 RESID 96 (T): CB 71.436 71.436 70.032 1.404 RESID 96 (T): H 7.879 7.879 7.582 0.297 RESID 97 (N): N 115.266 115.266 118.588 -3.322 RESID 97 (N): HA 4.717 4.717 4.623 0.094 RESID 97 (N): C 175.369 175.369 174.697 0.672 RESID 97 (N): CA 52.774 52.774 53.245 -0.471 RESID 97 (N): CB 37.321 37.321 38.731 -1.410 RESID 97 (N): H 8.256 8.256 8.682 -0.426 RESID 98 (G): N 108.006 108.006 105.771 2.235 RESID 98 (G): C 171.871 171.871 172.238 -0.367 RESID 98 (G): CA 45.397 45.397 45.135 0.262 RESID 98 (G): H 8.190 8.190 7.410 0.780 RESID 99 (S): N 116.352 116.352 116.615 -0.263 RESID 99 (S): HA 4.451 4.451 5.330 -0.879 RESID 99 (S): C 172.970 172.970 173.831 -0.861 RESID 99 (S): CA 58.220 58.220 56.825 1.395 RESID 99 (S): CB 63.832 63.832 65.401 -1.569 RESID 99 (S): H 8.513 8.513 8.307 0.206 RESID 100 (L): N 121.645 121.645 118.869 2.776 RESID 100 (L): HA 4.621 4.621 4.855 -0.234 RESID 100 (L): C 175.209 175.209 176.233 -1.024 RESID 100 (L): CA 54.669 54.669 53.511 1.158 RESID 100 (L): CB 45.025 45.025 44.995 0.030 RESID 100 (L): H 7.654 7.654 8.574 -0.920 RESID 101 (N): N 120.626 120.626 119.972 0.654 RESID 101 (N): HA 4.922 4.922 4.948 -0.026 RESID 101 (N): C 175.370 175.370 175.682 -0.312 RESID 101 (N): CA 52.275 52.275 51.990 0.285 RESID 101 (N): CB 36.776 36.776 37.965 -1.190 RESID 101 (N): H 9.196 9.196 8.778 0.418 RESID 102 (A): N 130.306 130.306 127.012 3.294 RESID 102 (A): HA 3.641 3.641 3.784 -0.143 RESID 102 (A): C 178.968 178.968 177.995 0.973 RESID 102 (A): CA 54.255 54.255 54.112 0.143 RESID 102 (A): CB 18.233 18.233 18.622 -0.389 RESID 102 (A): H 8.444 8.444 8.316 0.129 RESID 103 (A): N 124.649 124.649 120.942 3.707 RESID 103 (A): HA 4.203 4.203 4.001 0.202 RESID 103 (A): C 180.431 180.431 178.843 1.588 RESID 103 (A): CA 55.545 55.545 54.458 1.087 RESID 103 (A): CB 17.534 17.534 18.359 -0.825 RESID 103 (A): H 8.397 8.397 7.639 0.758 RESID 104 (E): N 119.504 119.504 120.356 -0.852 RESID 104 (E): HA 4.076 4.076 3.977 0.099 RESID 104 (E): C 179.225 179.225 177.898 1.327 RESID 104 (E): CA 58.553 58.553 58.700 -0.147 RESID 104 (E): CB 29.870 29.870 28.821 1.049 RESID 104 (E): H 7.489 7.489 8.465 -0.976 RESID 105 (A): N 122.877 122.877 121.433 1.444 RESID 105 (A): HA 2.792 2.792 3.399 -0.607 RESID 105 (A): C 178.157 178.157 179.358 -1.201 RESID 105 (A): CA 55.098 55.098 54.576 0.522 RESID 105 (A): CB 15.570 15.570 16.925 -1.355 RESID 105 (A): H 6.793 6.793 7.322 -0.529 RESID 106 (T): N 115.245 115.245 115.815 -0.570 RESID 106 (T): HA 3.538 3.538 3.846 -0.308 RESID 106 (T): C 175.624 175.624 176.065 -0.441 RESID 106 (T): CA 67.165 67.165 67.529 -0.364 RESID 106 (T): CB 68.903 68.903 68.528 0.375 RESID 106 (T): H 8.073 8.073 8.159 -0.086 RESID 107 (E): N 121.514 121.514 121.535 -0.021 RESID 107 (E): HA 3.937 3.937 3.926 0.011 RESID 107 (E): C 178.498 178.498 178.451 0.047 RESID 107 (E): CA 59.365 59.365 59.621 -0.256 RESID 107 (E): CB 28.844 28.844 28.969 -0.125 RESID 107 (E): H 8.091 8.091 7.992 0.099 RESID 108 (T): N 116.209 116.209 117.499 -1.290 RESID 108 (T): HA 3.935 3.935 4.097 -0.162 RESID 108 (T): C 176.043 176.043 176.742 -0.699 RESID 108 (T): CA 67.202 67.202 65.869 1.333 RESID 108 (T): CB 68.304 68.304 68.451 -0.146 RESID 108 (T): H 7.764 7.764 7.731 0.033 RESID 109 (L): N 125.420 125.420 122.594 2.826 RESID 109 (L): HA 4.056 4.056 3.893 0.163 RESID 109 (L): C 178.034 178.034 178.970 -0.936 RESID 109 (L): CA 58.424 58.424 58.674 -0.250 RESID 109 (L): CB 41.377 41.377 41.362 0.015 RESID 109 (L): H 7.919 7.919 8.698 -0.779 RESID 110 (R): N 117.180 117.180 117.674 -0.494 RESID 110 (R): HA 3.651 3.651 3.808 -0.157 RESID 110 (R): C 178.921 178.921 179.103 -0.182 RESID 110 (R): CA 60.916 60.916 59.883 1.033 RESID 110 (R): CB 30.194 30.194 29.809 0.385 RESID 110 (R): H 8.347 8.347 7.813 0.534 RESID 111 (N): N 117.043 117.043 117.951 -0.908 RESID 111 (N): HA 4.418 4.418 4.501 -0.083 RESID 111 (N): C 177.600 177.600 177.438 0.162 RESID 111 (N): CA 56.229 56.229 55.933 0.296 RESID 111 (N): CB 38.131 38.131 38.631 -0.500 RESID 111 (N): H 8.091 8.091 7.873 0.218 RESID 112 (A): N 123.200 123.200 123.664 -0.464 RESID 112 (A): HA 4.265 4.265 4.226 0.039 RESID 112 (A): C 179.976 179.976 179.862 0.114 RESID 112 (A): CA 54.637 54.637 54.912 -0.275 RESID 112 (A): CB 17.311 17.311 18.600 -1.289 RESID 112 (A): H 8.345 8.345 8.404 -0.059 RESID 113 (L): N 117.742 117.742 118.619 -0.877 RESID 113 (L): HA 4.083 4.083 4.142 -0.059 RESID 113 (L): C 177.609 177.609 179.155 -1.546 RESID 113 (L): CA 56.673 56.673 57.503 -0.830 RESID 113 (L): CB 43.640 43.640 40.698 2.942 RESID 113 (L): H 7.964 7.964 8.775 -0.811 RESID 114 (A): N 121.983 121.983 121.801 0.182 RESID 114 (A): HA 4.327 4.327 4.049 0.278 RESID 114 (A): C 179.237 179.237 179.060 0.177 RESID 114 (A): CA 54.112 54.112 54.734 -0.622 RESID 114 (A): CB 18.907 18.907 18.572 0.335 RESID 114 (A): H 8.072 8.072 7.877 0.195 RESID 115 (N): N 115.929 115.929 115.856 0.073 RESID 115 (N): HA 4.526 4.526 4.474 0.052 RESID 115 (N): C 175.964 175.964 176.316 -0.352 RESID 115 (N): CA 54.774 54.774 55.716 -0.942 RESID 115 (N): CB 38.663 38.663 38.498 0.165 RESID 115 (N): H 8.203 8.203 7.972 0.231 RESID 116 (N): N 117.051 117.051 116.865 0.186 RESID 116 (N): HA 4.482 4.482 4.579 -0.097 RESID 116 (N): C 175.675 175.675 176.325 -0.650 RESID 116 (N): CA 55.278 55.278 53.687 1.591 RESID 116 (N): CB 39.503 39.503 39.329 0.174 RESID 116 (N): H 7.977 7.977 7.316 0.661 RESID 117 (G): N 105.952 105.952 108.217 -2.265 RESID 117 (G): C 174.365 174.365 174.649 -0.284 RESID 117 (G): CA 46.066 46.066 46.085 -0.019 RESID 117 (G): H 8.180 8.180 7.845 0.335 RESID 118 (K): N 118.473 118.473 118.109 0.364 RESID 118 (K): HA 4.036 4.036 4.252 -0.216 RESID 118 (K): C 175.620 175.620 175.904 -0.284 RESID 118 (K): CA 58.039 58.039 56.944 1.095 RESID 118 (K): CB 32.592 32.592 32.690 -0.098 RESID 118 (K): H 7.721 7.721 7.603 0.118 RESID 119 (F): N 114.490 114.490 117.729 -3.239 RESID 119 (F): HA 5.016 5.016 5.560 -0.544 RESID 119 (F): C 176.477 176.477 174.911 1.566 RESID 119 (F): CA 56.762 56.762 56.020 0.742 RESID 119 (F): CB 42.443 42.443 42.714 -0.271 RESID 119 (F): H 8.252 8.252 7.528 0.724 RESID 120 (T): N 118.873 118.873 117.373 1.500 RESID 120 (T): HA 4.425 4.425 4.719 -0.294 RESID 120 (T): C 173.337 173.337 173.186 0.151 RESID 120 (T): CA 62.038 62.038 61.540 0.498 RESID 120 (T): CB 70.090 70.090 69.959 0.131 RESID 120 (T): H 8.539 8.539 8.835 -0.296 RESID 121 (L): N 126.426 126.426 127.648 -1.222 RESID 121 (L): HA 5.092 5.092 4.726 0.366 RESID 121 (L): C 178.286 178.286 176.651 1.635 RESID 121 (L): CA 54.089 54.089 53.631 0.458 RESID 121 (L): CB 41.860 41.860 42.682 -0.822 RESID 121 (L): H 8.956 8.956 8.504 0.452 RESID 122 (V): N 123.765 123.765 121.064 2.701 RESID 122 (V): HA 3.947 3.947 4.341 -0.394 RESID 122 (V): C 176.891 176.891 174.508 2.383 RESID 122 (V): CA 63.412 63.412 61.004 2.408 RESID 122 (V): CB 32.472 32.472 33.693 -1.220 RESID 122 (V): H 7.932 7.932 7.783 0.149 RESID 123 (S): N 127.276 127.276 119.585 7.691 RESID 123 (S): HA 4.445 4.445 4.555 -0.110 RESID 123 (S): C 174.560 174.560 175.465 -0.905 RESID 123 (S): CA 57.975 57.975 56.193 1.782 RESID 123 (S): CB 65.428 65.428 64.641 0.787 RESID 123 (S): H 9.131 9.131 8.196 0.935 RESID 124 (A): N 124.708 124.708 124.508 0.200 RESID 124 (A): HA 4.058 4.058 4.111 -0.053 RESID 124 (A): C 180.757 180.757 179.168 1.589 RESID 124 (A): CA 55.379 55.379 55.097 0.282 RESID 124 (A): CB 18.026 18.026 18.176 -0.150 RESID 124 (A): H 9.028 9.028 8.719 0.309 RESID 125 (Q): N 118.359 118.359 117.395 0.964 RESID 125 (Q): HA 4.101 4.101 4.009 0.092 RESID 125 (Q): C 178.419 178.419 177.570 0.849 RESID 125 (Q): CA 59.253 59.253 58.669 0.584 RESID 125 (Q): CB 28.174 28.174 28.184 -0.010 RESID 125 (Q): H 8.594 8.594 8.931 -0.337 RESID 126 (Q): N 120.054 120.054 117.200 2.854 RESID 126 (Q): HA 3.983 3.983 4.235 -0.252 RESID 126 (Q): C 179.090 179.090 177.805 1.285 RESID 126 (Q): CA 58.929 58.929 58.190 0.739 RESID 126 (Q): CB 29.084 29.084 29.724 -0.641 RESID 126 (Q): H 7.907 7.907 7.585 0.322 RESID 127 (L): N 119.998 119.998 122.575 -2.577 RESID 127 (L): HA 3.937 3.937 3.962 -0.025 RESID 127 (L): C 177.893 177.893 178.021 -0.128 RESID 127 (L): CA 58.050 58.050 58.696 -0.646 RESID 127 (L): CB 41.704 41.704 41.839 -0.135 RESID 127 (L): H 8.100 8.100 8.588 -0.488 RESID 128 (S): N 114.373 114.373 114.269 0.104 RESID 128 (S): C 177.333 177.333 176.628 0.705 RESID 128 (S): CA 62.123 62.123 61.502 0.621 RESID 128 (S): CB 62.821 62.821 63.029 -0.208 RESID 128 (S): H 8.258 8.258 7.884 0.374 RESID 129 (M): N 120.405 120.405 120.601 -0.196 RESID 129 (M): HA 4.246 4.246 4.069 0.177 RESID 129 (M): C 178.083 178.083 178.359 -0.276 RESID 129 (M): CA 58.410 58.410 58.152 0.258 RESID 129 (M): CB 32.333 32.333 31.724 0.609 RESID 129 (M): H 7.918 7.918 7.716 0.202 RESID 130 (A): N 122.811 122.811 122.340 0.471 RESID 130 (A): HA 4.113 4.113 3.806 0.307 RESID 130 (A): C 180.056 180.056 179.446 0.610 RESID 130 (A): CA 55.068 55.068 55.503 -0.435 RESID 130 (A): CB 19.307 19.307 18.083 1.224 RESID 130 (A): H 8.023 8.023 8.810 -0.787 RESID 131 (K): N 115.973 115.973 117.517 -1.544 RESID 131 (K): HA 3.710 3.710 3.834 -0.124 RESID 131 (K): C 178.321 178.321 179.490 -1.169 RESID 131 (K): CA 60.930 60.930 59.528 1.402 RESID 131 (K): CB 32.371 32.371 32.023 0.348 RESID 131 (K): H 8.216 8.216 8.277 -0.061 RESID 132 (Q): N 118.311 118.311 118.326 -0.015 RESID 132 (Q): HA 4.209 4.209 4.293 -0.084 RESID 132 (Q): C 180.031 180.031 178.815 1.216 RESID 132 (Q): CA 59.139 59.139 58.318 0.821 RESID 132 (Q): CB 28.753 28.753 28.730 0.024 RESID 132 (Q): H 7.814 7.814 7.793 0.021 RESID 133 (Q): N 119.817 119.817 117.961 1.856 RESID 133 (Q): HA 4.061 4.061 4.040 0.021 RESID 133 (Q): C 177.492 177.492 178.117 -0.625 RESID 133 (Q): CA 58.553 58.553 58.486 0.067 RESID 133 (Q): CB 28.441 28.441 28.866 -0.425 RESID 133 (Q): H 8.184 8.184 8.365 -0.181 RESID 134 (L): N 118.048 118.048 115.120 2.928 RESID 134 (L): HA 4.387 4.387 4.344 0.043 RESID 134 (L): C 177.011 177.011 177.895 -0.884 RESID 134 (L): CA 54.643 54.643 55.569 -0.926 RESID 134 (L): CB 42.590 42.590 42.617 -0.027 RESID 134 (L): H 7.537 7.537 7.864 -0.327 RESID 135 (G): N 107.930 107.930 105.668 2.262 RESID 135 (G): C 174.507 174.507 174.840 -0.333 RESID 135 (G): CA 46.108 46.108 44.855 1.253 RESID 135 (G): H 7.808 7.808 7.814 -0.006 RESID 136 (L): N 120.357 120.357 122.318 -1.961 RESID 136 (L): HA 4.541 4.541 4.294 0.247 RESID 136 (L): C 176.560 176.560 176.114 0.446 RESID 136 (L): CA 53.594 53.594 55.314 -1.720 RESID 136 (L): CB 42.991 42.991 42.768 0.223 RESID 136 (L): H 8.074 8.074 8.021 0.053 RESID 137 (S): N 118.417 118.417 111.746 6.671 RESID 137 (S): HA 4.730 4.730 4.903 -0.173 RESID 137 (S): C 174.656 174.656 172.966 1.690 RESID 137 (S): CA 56.467 56.467 55.780 0.687 RESID 137 (S): CB 63.455 63.455 64.769 -1.314 RESID 137 (S): H 8.852 8.852 8.491 0.361 RESID 138 (P): HA 4.225 4.225 4.299 -0.074 RESID 138 (P): C 177.560 177.560 177.323 0.237 RESID 138 (P): CA 65.266 65.266 64.727 0.539 RESID 138 (P): CB 32.096 32.096 32.242 -0.146 RESID 139 (Q): N 113.852 113.852 115.626 -1.774 RESID 139 (Q): HA 4.273 4.273 4.292 -0.019 RESID 139 (Q): C 176.293 176.293 175.987 0.306 RESID 139 (Q): CA 56.073 56.073 57.138 -1.065 RESID 139 (Q): CB 28.734 28.734 29.296 -0.562 RESID 139 (Q): H 8.024 8.024 7.979 0.045 RESID 140 (D): N 121.584 121.584 119.567 2.017 RESID 140 (D): HA 4.590 4.590 4.418 0.172 RESID 140 (D): C 176.407 176.407 176.363 0.044 RESID 140 (D): CA 55.012 55.012 56.198 -1.186 RESID 140 (D): CB 41.841 41.841 41.597 0.244 RESID 140 (D): H 7.657 7.657 7.685 -0.028 RESID 141 (S): N 117.327 117.327 111.113 6.214 RESID 141 (S): HA 4.581 4.581 4.166 0.415 RESID 141 (S): C 174.638 174.638 175.347 -0.709 RESID 141 (S): CA 57.729 57.729 59.600 -1.871 RESID 141 (S): CB 64.396 64.396 63.032 1.364 RESID 141 (S): H 8.479 8.479 7.474 1.005 RESID 142 (L): N 121.973 121.973 121.306 0.667 RESID 142 (L): HA 4.100 4.100 4.197 -0.097 RESID 142 (L): C 177.284 177.284 178.337 -1.053 RESID 142 (L): CA 55.774 55.774 56.784 -1.010 RESID 142 (L): CB 41.260 41.260 42.039 -0.779 RESID 142 (L): H 9.184 9.184 9.226 -0.042 RESID 143 (G): N 105.047 105.047 104.059 0.988 RESID 143 (G): C 174.932 174.932 174.348 0.584 RESID 143 (G): CA 46.219 46.219 46.124 0.095 RESID 143 (G): H 8.279 8.279 8.818 -0.539 RESID 144 (T): N 113.208 113.208 114.055 -0.847 RESID 144 (T): HA 4.406 4.406 4.582 -0.176 RESID 144 (T): C 174.957 174.957 173.724 1.233 RESID 144 (T): CA 61.005 61.005 59.498 1.506 RESID 144 (T): CB 70.202 70.202 71.252 -1.050 RESID 144 (T): H 7.650 7.650 7.495 0.155 RESID 145 (R): N 125.189 125.189 125.095 0.094 RESID 145 (R): HA 4.021 4.021 4.201 -0.180 RESID 145 (R): C 177.630 177.630 178.899 -1.269 RESID 145 (R): CA 59.676 59.676 59.083 0.593 RESID 145 (R): CB 29.891 29.891 29.676 0.215 RESID 145 (R): H 8.758 8.758 8.897 -0.139 RESID 146 (S): N 112.109 112.109 113.043 -0.934 RESID 146 (S): HA 4.097 4.097 4.293 -0.196 RESID 146 (S): C 177.531 177.531 176.296 1.235 RESID 146 (S): CA 61.516 61.516 61.649 -0.133 RESID 146 (S): CB 62.210 62.210 62.540 -0.330 RESID 146 (S): H 8.443 8.443 8.725 -0.282 RESID 147 (K): N 122.809 122.809 122.260 0.549 RESID 147 (K): HA 4.170 4.170 4.130 0.040 RESID 147 (K): C 177.856 177.856 178.595 -0.739 RESID 147 (K): CA 58.686 58.686 59.104 -0.418 RESID 147 (K): CB 32.413 32.413 32.515 -0.102 RESID 147 (K): H 7.444 7.444 7.966 -0.522 RESID 148 (A): N 121.555 121.555 123.391 -1.836 RESID 148 (A): HA 3.890 3.890 4.022 -0.132 RESID 148 (A): C 179.284 179.284 179.303 -0.019 RESID 148 (A): CA 55.571 55.571 55.228 0.343 RESID 148 (A): CB 19.343 19.343 18.468 0.875 RESID 148 (A): H 8.013 8.013 8.470 -0.457 RESID 149 (I): N 116.550 116.550 118.653 -2.103 RESID 149 (I): HA 3.530 3.530 3.623 -0.093 RESID 149 (I): C 177.584 177.584 178.181 -0.597 RESID 149 (I): CA 65.002 65.002 65.432 -0.430 RESID 149 (I): CB 37.656 37.656 37.818 -0.162 RESID 149 (I): H 8.293 8.293 8.768 -0.475 RESID 150 (G): N 106.997 106.997 108.626 -1.629 RESID 150 (G): C 176.883 176.883 176.018 0.865 RESID 150 (G): CA 47.324 47.324 47.289 0.035 RESID 150 (G): H 7.680 7.680 8.351 -0.671 RESID 151 (I): N 122.296 122.296 122.656 -0.360 RESID 151 (I): HA 3.540 3.540 3.554 -0.014 RESID 151 (I): C 177.367 177.367 177.890 -0.523 RESID 151 (I): CA 64.875 64.875 64.697 0.178 RESID 151 (I): CB 37.416 37.416 38.015 -0.599 RESID 151 (I): H 8.077 8.077 7.812 0.265 RESID 152 (A): N 120.866 120.866 121.848 -0.982 RESID 152 (A): HA 3.806 3.806 3.889 -0.083 RESID 152 (A): C 179.805 179.805 179.592 0.213 RESID 152 (A): CA 55.189 55.189 55.529 -0.340 RESID 152 (A): CB 19.407 19.407 18.377 1.030 RESID 152 (A): H 8.530 8.530 8.662 -0.132 RESID 153 (R): N 116.459 116.459 115.214 1.245 RESID 153 (R): HA 4.072 4.072 4.175 -0.103 RESID 153 (R): C 179.432 179.432 178.225 1.207 RESID 153 (R): CA 59.251 59.251 58.197 1.054 RESID 153 (R): CB 29.964 29.964 30.476 -0.512 RESID 153 (R): H 8.564 8.564 8.164 0.400 RESID 154 (N): N 119.152 119.152 116.138 3.014 RESID 154 (N): HA 4.440 4.440 4.603 -0.163 RESID 154 (N): C 177.180 177.180 176.494 0.686 RESID 154 (N): CA 56.527 56.527 54.653 1.874 RESID 154 (N): CB 39.322 39.322 38.567 0.755 RESID 154 (N): H 7.674 7.674 7.945 -0.271 RESID 155 (V): N 109.163 109.163 116.891 -7.728 RESID 155 (V): HA 4.450 4.450 4.146 0.304 RESID 155 (V): C 175.169 175.169 176.241 -1.072 RESID 155 (V): CA 60.901 60.901 62.289 -1.388 RESID 155 (V): CB 31.930 31.930 32.873 -0.943 RESID 155 (V): H 7.754 7.754 7.638 0.116 RESID 156 (G): N 109.022 109.022 107.516 1.506 RESID 156 (G): C 174.628 174.628 173.406 1.222 RESID 156 (G): CA 45.937 45.937 45.208 0.729 RESID 156 (G): H 7.590 7.590 7.843 -0.253 RESID 157 (A): N 120.391 120.391 121.631 -1.240 RESID 157 (A): HA 4.118 4.118 4.614 -0.496 RESID 157 (A): C 176.377 176.377 175.694 0.683 RESID 157 (A): CA 51.492 51.492 50.454 1.038 RESID 157 (A): CB 19.781 19.781 21.275 -1.494 RESID 157 (A): H 8.266 8.266 8.099 0.167 RESID 158 (H): N 119.967 119.967 116.948 3.019 RESID 158 (H): HA 4.493 4.493 4.953 -0.460 RESID 158 (H): C 175.363 175.363 175.405 -0.042 RESID 158 (H): CA 56.433 56.433 57.753 -1.320 RESID 158 (H): CB 31.757 31.757 32.401 -0.644 RESID 158 (H): H 8.808 8.808 9.225 -0.417 RESID 159 (Y): N 115.212 115.212 115.195 0.017 RESID 159 (Y): HA 5.720 5.720 4.767 0.953 RESID 159 (Y): C 174.383 174.383 174.511 -0.128 RESID 159 (Y): CA 55.652 55.652 57.496 -1.844 RESID 159 (Y): CB 44.483 44.483 42.321 2.162 RESID 159 (Y): H 7.873 7.873 7.967 -0.094 RESID 160 (V): N 120.870 120.870 118.683 2.187 RESID 160 (V): HA 4.793 4.793 4.731 0.062 RESID 160 (V): C 173.032 173.032 174.058 -1.026 RESID 160 (V): CA 60.534 60.534 60.775 -0.241 RESID 160 (V): CB 35.619 35.619 36.783 -1.164 RESID 160 (V): H 8.907 8.907 9.004 -0.097 RESID 161 (L): N 127.713 127.713 128.790 -1.077 RESID 161 (L): HA 5.227 5.227 5.019 0.208 RESID 161 (L): C 175.029 175.029 175.004 0.025 RESID 161 (L): CA 53.214 53.214 53.633 -0.418 RESID 161 (L): CB 45.443 45.443 42.963 2.480 RESID 161 (L): H 8.679 8.679 8.929 -0.250 RESID 162 (Y): N 129.946 129.946 129.356 0.590 RESID 162 (Y): HA 4.859 4.859 4.878 -0.019 RESID 162 (Y): C 174.999 174.999 174.948 0.051 RESID 162 (Y): CA 57.483 57.483 59.075 -1.592 RESID 162 (Y): CB 40.900 40.900 38.511 2.389 RESID 162 (Y): H 9.401 9.401 9.620 -0.218 RESID 163 (S): N 116.344 116.344 118.282 -1.938 RESID 163 (S): HA 5.549 5.549 5.448 0.101 RESID 163 (S): C 173.621 173.621 173.428 0.193 RESID 163 (S): CA 58.315 58.315 56.027 2.288 RESID 163 (S): CB 66.774 66.774 64.606 2.168 RESID 163 (S): H 8.765 8.765 8.618 0.147 RESID 164 (S): N 114.581 114.581 116.450 -1.869 RESID 164 (S): HA 5.174 5.174 5.039 0.135 RESID 164 (S): C 172.210 172.210 172.486 -0.276 RESID 164 (S): CA 56.728 56.728 57.744 -1.016 RESID 164 (S): CB 66.224 66.224 66.165 0.059 RESID 164 (S): H 8.942 8.942 8.449 0.493 RESID 165 (A): N 126.629 126.629 121.847 4.782 RESID 165 (A): HA 5.470 5.470 5.604 -0.134 RESID 165 (A): C 174.550 174.550 176.032 -1.482 RESID 165 (A): CA 49.481 49.481 51.148 -1.667 RESID 165 (A): CB 20.010 20.010 22.261 -2.251 RESID 165 (A): H 8.780 8.780 8.283 0.497 RESID 166 (S): N 117.524 117.524 118.587 -1.063 RESID 166 (S): HA 4.440 4.440 4.816 -0.376 RESID 166 (S): C 172.972 172.972 174.207 -1.235 RESID 166 (S): CA 56.699 56.699 56.357 0.342 RESID 166 (S): CB 66.218 66.218 66.195 0.023 RESID 166 (S): H 9.376 9.376 8.951 0.425 RESID 167 (G): N 108.113 108.113 109.681 -1.568 RESID 167 (G): C 173.509 173.509 173.204 0.305 RESID 167 (G): CA 45.163 45.163 46.135 -0.972 RESID 167 (G): H 8.279 8.279 8.708 -0.429 RESID 168 (N): N 123.082 123.082 118.970 4.112 RESID 168 (N): HA 4.488 4.488 4.944 -0.456 RESID 168 (N): C 177.496 177.496 175.179 2.317 RESID 168 (N): CA 52.716 52.716 51.369 1.347 RESID 168 (N): CB 39.785 39.785 40.838 -1.053 RESID 168 (N): H 8.530 8.530 7.872 0.658 RESID 169 (V): N 125.917 125.917 125.436 0.481 RESID 169 (V): HA 3.681 3.681 3.885 -0.204 RESID 169 (V): C 175.643 175.643 176.724 -1.081 RESID 169 (V): CA 64.759 64.759 65.629 -0.870 RESID 169 (V): CB 31.835 31.835 32.159 -0.324 RESID 169 (V): H 8.959 8.959 8.604 0.355 RESID 170 (N): N 118.750 118.750 116.897 1.853 RESID 170 (N): HA 4.521 4.521 4.295 0.226 RESID 170 (N): C 175.588 175.588 173.535 2.053 RESID 170 (N): CA 54.993 54.993 55.318 -0.325 RESID 170 (N): CB 38.803 38.803 38.814 -0.011 RESID 170 (N): H 8.553 8.553 8.212 0.341 RESID 171 (A): N 120.265 120.265 119.283 0.982 RESID 171 (A): HA 4.722 4.722 4.432 0.290 RESID 171 (A): C 172.344 172.344 174.377 -2.033 RESID 171 (A): CA 51.087 51.087 49.526 1.561 RESID 171 (A): CB 18.119 18.119 19.866 -1.748 RESID 171 (A): H 7.726 7.726 7.057 0.669 RESID 172 (P): HA 4.671 4.671 5.198 -0.527 RESID 172 (P): C 175.260 175.260 176.162 -0.902 RESID 172 (P): CA 63.708 63.708 61.584 2.124 RESID 172 (P): CB 32.842 32.842 33.437 -0.595 RESID 173 (T): N 115.724 115.724 116.824 -1.100 RESID 173 (T): HA 4.610 4.610 4.540 0.070 RESID 173 (T): C 173.912 173.912 174.016 -0.104 RESID 173 (T): CA 61.959 61.959 62.721 -0.762 RESID 173 (T): CB 70.177 70.177 68.648 1.529 RESID 173 (T): H 8.795 8.795 9.012 -0.217 RESID 174 (L): N 129.818 129.818 131.224 -1.406 RESID 174 (L): HA 5.173 5.173 5.248 -0.075 RESID 174 (L): C 174.373 174.373 175.650 -1.277 RESID 174 (L): CA 53.342 53.342 53.800 -0.458 RESID 174 (L): CB 44.696 44.696 42.538 2.158 RESID 174 (L): H 9.348 9.348 9.359 -0.011 RESID 175 (Q): N 124.824 124.824 128.056 -3.232 RESID 175 (Q): HA 5.249 5.249 4.681 0.568 RESID 175 (Q): C 175.058 175.058 175.265 -0.207 RESID 175 (Q): CA 54.216 54.216 55.687 -1.471 RESID 175 (Q): CB 32.040 32.040 29.167 2.873 RESID 175 (Q): H 9.125 9.125 8.945 0.180 RESID 176 (M): N 121.856 121.856 124.148 -2.292 RESID 176 (M): HA 5.566 5.566 5.488 0.078 RESID 176 (M): C 175.098 175.098 175.469 -0.371 RESID 176 (M): CA 54.701 54.701 54.783 -0.082 RESID 176 (M): CB 38.939 38.939 37.460 1.479 RESID 176 (M): H 8.568 8.568 9.005 -0.437 RESID 177 (Q): N 118.183 118.183 120.626 -2.443 RESID 177 (Q): HA 5.036 5.036 4.686 0.350 RESID 177 (Q): C 173.115 173.115 173.323 -0.208 RESID 177 (Q): CA 55.541 55.541 56.087 -0.546 RESID 177 (Q): CB 33.539 33.539 32.874 0.665 RESID 177 (Q): H 9.143 9.143 9.072 0.071 RESID 178 (L): N 125.893 125.893 129.851 -3.958 RESID 178 (L): HA 5.226 5.226 5.387 -0.161 RESID 178 (L): C 173.835 173.835 174.898 -1.063 RESID 178 (L): CA 53.629 53.629 53.843 -0.214 RESID 178 (L): CB 45.966 45.966 44.217 1.749 RESID 178 (L): H 9.370 9.370 9.558 -0.188 RESID 179 (M): N 128.662 128.662 126.707 1.955 RESID 179 (M): HA 5.302 5.302 5.315 -0.013 RESID 179 (M): C 175.640 175.640 174.728 0.912 RESID 179 (M): CA 54.025 54.025 54.402 -0.377 RESID 179 (M): CB 37.724 37.724 34.740 2.984 RESID 179 (M): H 9.795 9.795 8.596 1.199 RESID 180 (L): N 129.401 129.401 127.655 1.746 RESID 180 (L): HA 4.597 4.597 4.053 0.544 RESID 180 (L): C 176.629 176.629 176.324 0.305 RESID 180 (L): CA 54.600 54.600 55.443 -0.843 RESID 180 (L): CB 43.561 43.561 42.030 1.531 RESID 180 (L): H 9.019 9.019 9.072 -0.053 RESID 181 (V): N 130.670 130.670 126.152 4.518 RESID 181 (V): HA 3.304 3.304 3.921 -0.617 RESID 181 (V): C 176.273 176.273 176.788 -0.515 RESID 181 (V): CA 66.944 66.944 64.208 2.736 RESID 181 (V): CB 31.684 31.684 32.223 -0.539 RESID 181 (V): H 7.959 7.959 8.050 -0.091 RESID 182 (Q): N 115.912 115.912 118.402 -2.490 RESID 182 (Q): HA 3.982 3.982 4.002 -0.020 RESID 182 (Q): C 176.209 176.209 176.862 -0.653 RESID 182 (Q): CA 58.952 58.952 58.251 0.701 RESID 182 (Q): CB 29.156 29.156 28.683 0.473 RESID 182 (Q): H 8.373 8.373 7.987 0.386 RESID 183 (T): N 100.063 100.063 105.207 -5.144 RESID 183 (T): HA 4.585 4.585 4.402 0.183 RESID 183 (T): C 176.095 176.095 175.171 0.924 RESID 183 (T): CA 60.321 60.321 61.920 -1.599 RESID 183 (T): CB 71.074 71.074 70.708 0.366 RESID 183 (T): H 6.533 6.533 7.334 -0.801 RESID 184 (G): N 111.971 111.971 113.377 -1.406 RESID 184 (G): C 173.110 173.110 173.153 -0.043 RESID 184 (G): CA 45.914 45.914 45.201 0.713 RESID 184 (G): H 8.490 8.490 8.215 0.275 RESID 185 (E): N 118.233 118.233 117.830 0.403 RESID 185 (E): HA 4.320 4.320 4.699 -0.379 RESID 185 (E): C 175.662 175.662 175.349 0.313 RESID 185 (E): CA 55.482 55.482 53.737 1.745 RESID 185 (E): CB 31.430 31.430 32.174 -0.744 RESID 185 (E): H 7.600 7.600 7.632 -0.032 RESID 186 (I): N 123.086 123.086 122.284 0.802 RESID 186 (I): HA 4.561 4.561 4.447 0.114 RESID 186 (I): C 177.050 177.050 176.729 0.321 RESID 186 (I): CA 59.694 59.694 60.109 -0.415 RESID 186 (I): CB 35.584 35.584 36.905 -1.321 RESID 186 (I): H 8.821 8.821 8.693 0.128 RESID 187 (I): N 123.581 123.581 123.693 -0.112 RESID 187 (I): HA 4.559 4.559 4.560 -0.001 RESID 187 (I): C 175.495 175.495 174.554 0.941 RESID 187 (I): CA 60.955 60.955 61.860 -0.905 RESID 187 (I): CB 39.334 39.334 40.114 -0.780 RESID 187 (I): H 8.785 8.785 9.057 -0.272 RESID 188 (W): N 121.352 121.352 121.346 0.006 RESID 188 (W): HA 4.532 4.532 5.037 -0.505 RESID 188 (W): C 173.125 173.125 174.130 -1.005 RESID 188 (W): CA 59.075 59.075 56.821 2.254 RESID 188 (W): CB 31.348 31.348 33.137 -1.789 RESID 188 (W): H 7.691 7.691 7.830 -0.139 RESID 189 (S): N 121.263 121.263 117.283 3.980 RESID 189 (S): HA 4.536 4.536 3.917 0.619 RESID 189 (S): C 171.152 171.152 171.628 -0.476 RESID 189 (S): CA 56.768 56.768 55.971 0.798 RESID 189 (S): CB 65.792 65.792 66.170 -0.378 RESID 189 (S): H 6.981 6.981 7.516 -0.535 RESID 190 (G): N 107.507 107.507 105.669 1.838 RESID 190 (G): C 171.156 171.156 172.032 -0.876 RESID 190 (G): CA 45.040 45.040 44.769 0.271 RESID 190 (G): H 7.815 7.815 8.395 -0.580 RESID 191 (K): N 119.422 119.422 118.125 1.297 RESID 191 (K): HA 5.649 5.649 5.495 0.154 RESID 191 (K): C 175.758 175.758 174.847 0.911 RESID 191 (K): CA 54.875 54.875 54.891 -0.016 RESID 191 (K): CB 36.761 36.761 36.945 -0.184 RESID 191 (K): H 8.293 8.293 7.855 0.438 RESID 192 (G): N 110.603 110.603 107.051 3.552 RESID 192 (G): C 171.192 171.192 172.714 -1.522 RESID 192 (G): CA 45.379 45.379 45.539 -0.160 RESID 192 (G): H 8.914 8.914 8.269 0.645 RESID 193 (A): N 125.444 125.444 129.159 -3.715 RESID 193 (A): HA 4.685 4.685 5.001 -0.316 RESID 193 (A): C 176.861 176.861 177.534 -0.673 RESID 193 (A): CA 52.205 52.205 51.958 0.247 RESID 193 (A): CB 20.243 20.243 19.121 1.122 RESID 193 (A): H 8.360 8.360 8.471 -0.111 RESID 194 (V): N 122.659 122.659 122.516 0.143 RESID 194 (V): HA 4.220 4.220 4.193 0.027 RESID 194 (V): C 175.385 175.385 174.609 0.776 RESID 194 (V): CA 61.252 61.252 60.758 0.494 RESID 194 (V): CB 32.846 32.846 34.020 -1.174 RESID 194 (V): H 8.279 8.279 8.716 -0.437 RESID 195 (S): N 122.496 122.496 117.563 4.933 RESID 195 (S): HA 4.769 4.769 4.498 0.271 RESID 195 (S): C 174.298 174.298 172.907 1.391 RESID 195 (S): CA 57.364 57.364 56.522 0.842 RESID 195 (S): CB 64.988 64.988 64.534 0.454 RESID 195 (S): H 9.140 9.140 7.837 1.303 RESID 196 (Q): N 122.315 122.315 120.495 1.820 RESID 196 (Q): HA 4.530 4.530 4.146 0.384 RESID 196 (Q): C 175.370 175.370 174.783 0.587 RESID 196 (Q): CA 56.084 56.084 54.631 1.453 RESID 196 (Q): CB 30.901 30.901 30.194 0.707 RESID 196 (Q): H 8.700 8.700 8.387 0.313 N HA C CA CB H RESID 4 (M): 1.481 0.026 -1.626 -0.427 0.039 0.084 RESID 5 (V): -2.642 0.420 0.406 -1.223 1.559 -0.633 RESID 6 (G): 5.736 ----- -0.706 0.474 ----- 0.625 RESID 7 (Q): 1.899 ----- 0.153 -1.168 1.641 -0.227 RESID 8 (R): 5.115 0.152 -0.067 -0.504 2.655 -0.225 RESID 9 (E): 3.962 ----- -1.370 -3.822 -0.011 -0.253 RESID 12 (P): ----- -0.196 0.701 0.262 -0.029 ----- RESID 13 (V): 1.884 -0.182 -0.466 0.747 0.201 -0.047 RESID 14 (E): -0.249 0.031 -0.130 0.451 1.858 -0.252 RESID 15 (E): ----- 0.163 -0.883 -0.377 -0.622 ----- RESID 16 (V): -0.668 -0.076 -0.194 0.018 0.123 -0.185 RESID 17 (K): -0.852 0.180 -0.714 -1.229 1.527 -0.068 RESID 23 (P): ----- -0.031 -0.036 0.613 -0.279 ----- RESID 24 (A): 0.095 0.030 0.537 -0.318 1.562 -0.031 RESID 25 (E): -2.604 0.018 -0.212 -0.728 -1.194 -0.308 RESID 29 (P): ----- -0.149 ----- 0.595 -0.242 ----- RESID 30 (V): 1.688 ----- ----- -1.555 1.558 -0.042 RESID 31 (P): ----- ----- 0.903 ----- ----- ----- RESID 32 (T): 1.320 -0.299 0.427 0.785 -1.159 0.300 RESID 33 (V): 0.450 ----- -0.420 -0.235 1.340 -0.023 RESID 34 (P): ----- -0.064 0.869 0.521 -0.192 ----- RESID 35 (S): 0.374 -0.090 0.132 0.687 0.075 0.158 RESID 36 (V): -1.290 ----- -1.104 -1.519 0.988 -0.418 RESID 37 (P): ----- -0.088 -0.042 -0.376 0.005 ----- RESID 38 (T): 0.598 -0.057 0.198 0.411 0.474 0.485 RESID 39 (I): -2.383 -0.018 -0.568 0.265 -0.402 -0.087 RESID 43 (P): ----- -0.077 0.472 0.269 -0.155 ----- RESID 44 (G): -1.418 ----- -0.324 0.174 ----- -0.038 RESID 45 (P): ----- -0.217 0.389 0.185 -0.362 ----- RESID 46 (I): -2.191 0.018 0.170 -0.466 0.450 0.119 RESID 47 (E): 3.492 0.122 0.096 -0.365 0.749 -0.030 RESID 48 (H): -1.203 -0.100 -0.722 -0.351 -2.487 0.311 RESID 49 (E): 2.564 -0.285 1.038 0.862 -1.946 0.159 RESID 50 (D): 1.381 -0.161 1.109 0.104 -0.627 0.057 RESID 51 (Q): 3.870 ----- 1.167 -0.586 1.029 0.231 RESID 52 (T): 4.996 -0.264 0.535 0.476 -0.468 0.228 RESID 53 (A): 2.826 -0.339 -0.468 -0.320 -0.387 -0.501 RESID 57 (P): ----- -0.229 0.718 0.464 -0.278 ----- RESID 58 (H): 2.112 -0.166 -0.283 -0.145 -2.319 0.430 RESID 59 (I): 1.883 -0.171 -1.208 -0.160 -0.110 -0.314 RESID 60 (R): 2.034 -0.177 -0.682 -0.467 -0.068 -0.267 RESID 61 (H): 2.921 -0.048 -0.031 -0.675 -1.847 0.157 RESID 62 (Y): -1.733 -0.044 1.064 2.213 -2.176 -0.289 RESID 63 (D): -0.990 0.459 1.051 -1.579 -0.774 0.409 RESID 64 (W): -1.013 0.146 0.954 -0.611 0.535 -0.653 RESID 65 (N): 0.429 -0.245 -0.469 1.539 1.478 0.420 RESID 66 (G): 0.118 ----- 1.211 1.466 ----- 0.647 RESID 67 (A): -3.826 0.141 0.661 -0.065 1.036 -0.752 RESID 68 (M): -4.031 -0.266 -1.197 0.522 0.356 -0.069 RESID 69 (Q): 0.183 -0.045 -0.529 0.826 -1.028 0.682 RESID 70 (P): ----- 0.041 1.207 0.058 -0.197 ----- RESID 71 (M): -1.112 -0.317 -1.014 1.094 1.064 -1.290 RESID 72 (V): -2.902 -0.117 -1.030 0.209 0.396 -0.549 RESID 73 (S): -1.548 -0.063 1.379 0.515 -0.233 -0.480 RESID 74 (K): 2.432 -0.226 -0.596 0.659 -0.289 0.132 RESID 75 (M): 2.982 -0.658 -0.002 0.964 0.810 0.075 RESID 76 (L): -2.691 -0.540 0.533 1.957 -0.354 0.142 RESID 77 (G): -1.914 ----- 0.192 0.053 ----- -0.128 RESID 78 (A): 1.105 -0.291 0.625 1.039 -1.754 0.184 RESID 79 (D): 0.351 -0.268 1.259 0.201 -0.508 -0.173 RESID 80 (G): -1.081 ----- 1.274 0.284 ----- 0.370 RESID 81 (V): 1.860 -1.099 0.124 2.522 -2.412 0.149 RESID 82 (T): 0.840 -0.137 1.139 -0.090 -1.517 -0.225 RESID 83 (A): 3.675 0.191 -0.406 -0.049 -0.072 0.155 RESID 84 (G): -1.649 ----- 1.040 0.590 ----- -0.406 RESID 85 (S): -0.131 0.226 -1.405 1.968 -0.284 -0.050 RESID 86 (V): -0.047 0.449 1.831 1.498 0.409 1.184 RESID 87 (L): -0.466 0.347 -0.390 0.841 4.796 0.374 RESID 88 (L): -1.354 0.095 -1.890 -0.015 2.652 0.353 RESID 89 (V): 4.964 -0.036 -0.563 0.689 0.149 0.937 RESID 90 (D): -0.654 0.071 -0.219 0.110 -0.817 -0.550 RESID 91 (S): 0.813 -0.034 -1.148 -0.846 0.226 -0.594 RESID 92 (V): -1.725 -0.032 0.360 -0.893 -0.455 -1.031 RESID 93 (N): 3.303 0.004 0.476 0.192 -0.393 -0.091 RESID 94 (N): 3.420 -0.061 -0.815 0.423 -0.431 0.302 RESID 95 (R): 4.192 0.075 0.117 -0.734 -1.538 0.235 RESID 96 (T): -5.117 0.722 -0.295 -0.978 1.404 0.297 RESID 97 (N): -3.322 0.094 0.672 -0.471 -1.410 -0.426 RESID 98 (G): 2.235 ----- -0.367 0.262 ----- 0.780 RESID 99 (S): -0.263 -0.879 -0.861 1.395 -1.569 0.206 RESID 100 (L): 2.776 -0.234 -1.024 1.158 0.030 -0.920 RESID 101 (N): 0.654 -0.026 -0.312 0.285 -1.190 0.418 RESID 102 (A): 3.294 -0.143 0.973 0.143 -0.389 0.129 RESID 103 (A): 3.707 0.202 1.588 1.087 -0.825 0.758 RESID 104 (E): -0.852 0.099 1.327 -0.147 1.049 -0.976 RESID 105 (A): 1.444 -0.607 -1.201 0.522 -1.355 -0.529 RESID 106 (T): -0.570 -0.308 -0.441 -0.364 0.375 -0.086 RESID 107 (E): -0.021 0.011 0.047 -0.256 -0.125 0.099 RESID 108 (T): -1.290 -0.162 -0.699 1.333 -0.146 0.033 RESID 109 (L): 2.826 0.163 -0.936 -0.250 0.015 -0.779 RESID 110 (R): -0.494 -0.157 -0.182 1.033 0.385 0.534 RESID 111 (N): -0.908 -0.083 0.162 0.296 -0.500 0.218 RESID 112 (A): -0.464 0.039 0.114 -0.275 -1.289 -0.059 RESID 113 (L): -0.877 -0.059 -1.546 -0.830 2.942 -0.811 RESID 114 (A): 0.182 0.278 0.177 -0.622 0.335 0.195 RESID 115 (N): 0.073 0.052 -0.352 -0.942 0.165 0.231 RESID 116 (N): 0.186 -0.097 -0.650 1.591 0.174 0.661 RESID 117 (G): -2.265 ----- -0.284 -0.019 ----- 0.335 RESID 118 (K): 0.364 -0.216 -0.284 1.095 -0.098 0.118 RESID 119 (F): -3.239 -0.544 1.566 0.742 -0.271 0.724 RESID 120 (T): 1.500 -0.294 0.151 0.498 0.131 -0.296 RESID 121 (L): -1.222 0.366 1.635 0.458 -0.822 0.452 RESID 122 (V): 2.701 -0.394 2.383 2.408 -1.220 0.149 RESID 123 (S): 7.691 -0.110 -0.905 1.782 0.787 0.935 RESID 124 (A): 0.200 -0.053 1.589 0.282 -0.150 0.309 RESID 125 (Q): 0.964 0.092 0.849 0.584 -0.010 -0.337 RESID 126 (Q): 2.854 -0.252 1.285 0.739 -0.641 0.322 RESID 127 (L): -2.577 -0.025 -0.128 -0.646 -0.135 -0.488 RESID 128 (S): 0.104 ----- 0.705 0.621 -0.208 0.374 RESID 129 (M): -0.196 0.177 -0.276 0.258 0.609 0.202 RESID 130 (A): 0.471 0.307 0.610 -0.435 1.224 -0.787 RESID 131 (K): -1.544 -0.124 -1.169 1.402 0.348 -0.061 RESID 132 (Q): -0.015 -0.084 1.216 0.821 0.024 0.021 RESID 133 (Q): 1.856 0.021 -0.625 0.067 -0.425 -0.181 RESID 134 (L): 2.928 0.043 -0.884 -0.926 -0.027 -0.327 RESID 135 (G): 2.262 ----- -0.333 1.253 ----- -0.006 RESID 136 (L): -1.961 0.247 0.446 -1.720 0.223 0.053 RESID 137 (S): 6.671 -0.173 1.690 0.687 -1.314 0.361 RESID 138 (P): ----- -0.074 0.237 0.539 -0.146 ----- RESID 139 (Q): -1.774 -0.019 0.306 -1.065 -0.562 0.045 RESID 140 (D): 2.017 0.172 0.044 -1.186 0.244 -0.028 RESID 141 (S): 6.214 0.415 -0.709 -1.871 1.364 1.005 RESID 142 (L): 0.667 -0.097 -1.053 -1.010 -0.779 -0.042 RESID 143 (G): 0.988 ----- 0.584 0.095 ----- -0.539 RESID 144 (T): -0.847 -0.176 1.233 1.506 -1.050 0.155 RESID 145 (R): 0.094 -0.180 -1.269 0.593 0.215 -0.139 RESID 146 (S): -0.934 -0.196 1.235 -0.133 -0.330 -0.282 RESID 147 (K): 0.549 0.040 -0.739 -0.418 -0.102 -0.522 RESID 148 (A): -1.836 -0.132 -0.019 0.343 0.875 -0.457 RESID 149 (I): -2.103 -0.093 -0.597 -0.430 -0.162 -0.475 RESID 150 (G): -1.629 ----- 0.865 0.035 ----- -0.671 RESID 151 (I): -0.360 -0.014 -0.523 0.178 -0.599 0.265 RESID 152 (A): -0.982 -0.083 0.213 -0.340 1.030 -0.132 RESID 153 (R): 1.245 -0.103 1.207 1.054 -0.512 0.400 RESID 154 (N): 3.014 -0.163 0.686 1.874 0.755 -0.271 RESID 155 (V): -7.728 0.304 -1.072 -1.388 -0.943 0.116 RESID 156 (G): 1.506 ----- 1.222 0.729 ----- -0.253 RESID 157 (A): -1.240 -0.496 0.683 1.038 -1.494 0.167 RESID 158 (H): 3.019 -0.460 -0.042 -1.320 -0.644 -0.417 RESID 159 (Y): 0.017 0.953 -0.128 -1.844 2.162 -0.094 RESID 160 (V): 2.187 0.062 -1.026 -0.241 -1.164 -0.097 RESID 161 (L): -1.077 0.208 0.025 -0.418 2.480 -0.250 RESID 162 (Y): 0.590 -0.019 0.051 -1.592 2.389 -0.218 RESID 163 (S): -1.938 0.101 0.193 2.288 2.168 0.147 RESID 164 (S): -1.869 0.135 -0.276 -1.016 0.059 0.493 RESID 165 (A): 4.782 -0.134 -1.482 -1.667 -2.251 0.497 RESID 166 (S): -1.063 -0.376 -1.235 0.342 0.023 0.425 RESID 167 (G): -1.568 ----- 0.305 -0.972 ----- -0.429 RESID 168 (N): 4.112 -0.456 2.317 1.347 -1.053 0.658 RESID 169 (V): 0.481 -0.204 -1.081 -0.870 -0.324 0.355 RESID 170 (N): 1.853 0.226 2.053 -0.325 -0.011 0.341 RESID 171 (A): 0.982 0.290 -2.033 1.561 -1.748 0.669 RESID 172 (P): ----- -0.527 -0.902 2.124 -0.595 ----- RESID 173 (T): -1.100 0.070 -0.104 -0.762 1.529 -0.217 RESID 174 (L): -1.406 -0.075 -1.277 -0.458 2.158 -0.011 RESID 175 (Q): -3.232 0.568 -0.207 -1.471 2.873 0.180 RESID 176 (M): -2.292 0.078 -0.371 -0.082 1.479 -0.437 RESID 177 (Q): -2.443 0.350 -0.208 -0.546 0.665 0.071 RESID 178 (L): -3.958 -0.161 -1.063 -0.214 1.749 -0.188 RESID 179 (M): 1.955 -0.013 0.912 -0.377 2.984 1.199 RESID 180 (L): 1.746 0.544 0.305 -0.843 1.531 -0.053 RESID 181 (V): 4.518 -0.617 -0.515 2.736 -0.539 -0.091 RESID 182 (Q): -2.490 -0.020 -0.653 0.701 0.473 0.386 RESID 183 (T): -5.144 0.183 0.924 -1.599 0.366 -0.801 RESID 184 (G): -1.406 ----- -0.043 0.713 ----- 0.275 RESID 185 (E): 0.403 -0.379 0.313 1.745 -0.744 -0.032 RESID 186 (I): 0.802 0.114 0.321 -0.415 -1.321 0.128 RESID 187 (I): -0.112 -0.001 0.941 -0.905 -0.780 -0.272 RESID 188 (W): 0.006 -0.505 -1.005 2.254 -1.789 -0.139 RESID 189 (S): 3.980 0.619 -0.476 0.798 -0.378 -0.535 RESID 190 (G): 1.838 ----- -0.876 0.271 ----- -0.580 RESID 191 (K): 1.297 0.154 0.911 -0.016 -0.184 0.438 RESID 192 (G): 3.552 ----- -1.522 -0.160 ----- 0.645 RESID 193 (A): -3.715 -0.316 -0.673 0.247 1.122 -0.111 RESID 194 (V): 0.143 0.027 0.776 0.494 -1.174 -0.437 RESID 195 (S): 4.933 0.271 1.391 0.842 0.454 1.303 RESID 196 (Q): 1.820 0.384 0.587 1.453 0.707 0.313 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 164 Average Difference: -0.407 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 186 Average Difference: 0.011 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 176 Average Difference: -0.024 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 177 Average Difference: -0.137 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 161 Average Difference: -0.056 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 164 Average Difference: -0.013 +/- 0.448 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.650 0.024 RESID 3 (H): C 173.984 173.984 174.653 -0.669 RESID 3 (H): CA 55.399 55.399 55.750 -0.351 RESID 3 (H): CB 29.078 29.078 30.182 -1.104 RESID 4 (M): N 122.806 122.806 128.590 -5.784 RESID 4 (M): HA 4.485 4.485 4.478 0.007 RESID 4 (M): C 175.849 175.849 176.487 -0.638 RESID 4 (M): CA 55.353 55.353 54.407 0.945 RESID 4 (M): CB 33.158 33.158 31.701 1.457 RESID 4 (M): H 8.424 8.424 8.899 -0.475 RESID 5 (V): N 122.038 122.038 123.093 -1.055 RESID 5 (V): HA 4.075 4.075 3.755 0.320 RESID 5 (V): C 176.576 176.576 174.578 1.998 RESID 5 (V): CA 62.630 62.630 64.270 -1.640 RESID 5 (V): CB 32.769 32.769 31.847 0.922 RESID 5 (V): H 8.226 8.226 8.620 -0.394 RESID 6 (G): N 112.836 112.836 105.349 7.487 RESID 6 (G): C 173.893 173.893 172.966 0.927 RESID 6 (G): CA 45.246 45.246 44.483 0.763 RESID 6 (G): H 8.502 8.502 7.726 0.776 RESID 7 (Q): N 119.793 119.793 122.651 -2.858 RESID 7 (Q): C 175.757 175.757 176.376 -0.619 RESID 7 (Q): CA 55.645 55.645 55.757 -0.112 RESID 7 (Q): CB 29.790 29.790 29.377 0.413 RESID 7 (Q): H 8.116 8.116 8.221 -0.105 RESID 8 (R): N 122.587 122.587 121.501 1.086 RESID 8 (R): HA 4.313 4.313 4.116 0.197 RESID 8 (R): C 175.932 175.932 175.044 0.888 RESID 8 (R): CA 56.069 56.069 57.251 -1.182 RESID 8 (R): CB 30.942 30.942 27.882 3.060 RESID 8 (R): H 8.398 8.398 8.587 -0.189 RESID 9 (E): N 123.302 123.302 118.978 4.324 RESID 9 (E): C 174.195 174.195 174.762 -0.567 RESID 9 (E): CA 54.026 54.026 54.726 -0.700 RESID 9 (E): CB 29.231 29.231 30.342 -1.111 RESID 9 (E): H 8.391 8.391 8.046 0.345 RESID 12 (P): HA 4.419 4.419 4.503 -0.084 RESID 12 (P): C 176.901 176.901 176.793 0.108 RESID 12 (P): CA 63.035 63.035 62.499 0.536 RESID 12 (P): CB 32.013 32.013 32.224 -0.211 RESID 13 (V): N 120.126 120.126 119.553 0.573 RESID 13 (V): HA 4.045 4.045 4.041 0.004 RESID 13 (V): C 176.109 176.109 176.189 -0.080 RESID 13 (V): CA 62.376 62.376 61.948 0.428 RESID 13 (V): CB 32.756 32.756 32.666 0.090 RESID 13 (V): H 8.122 8.122 8.022 0.100 RESID 14 (E): N 124.120 124.120 123.885 0.235 RESID 14 (E): HA 4.318 4.318 4.242 0.076 RESID 14 (E): C 175.866 175.866 176.064 -0.198 RESID 14 (E): CA 55.975 55.975 56.502 -0.527 RESID 14 (E): CB 29.928 29.928 28.224 1.704 RESID 14 (E): H 8.363 8.363 8.551 -0.188 RESID 15 (E): HA 4.306 4.306 4.334 -0.028 RESID 15 (E): C 175.899 175.899 176.785 -0.886 RESID 15 (E): CA 56.101 56.101 55.675 0.426 RESID 15 (E): CB 29.999 29.999 31.125 -1.126 RESID 16 (V): N 122.468 122.468 120.903 1.565 RESID 16 (V): HA 4.057 4.057 3.904 0.153 RESID 16 (V): C 175.740 175.740 175.484 0.256 RESID 16 (V): CA 62.320 62.320 63.814 -1.494 RESID 16 (V): CB 32.687 32.687 32.099 0.588 RESID 16 (V): H 8.176 8.176 8.324 -0.148 RESID 17 (K): N 126.968 126.968 129.241 -2.273 RESID 17 (K): HA 4.597 4.597 4.652 -0.055 RESID 17 (K): C 174.199 174.199 174.728 -0.529 RESID 17 (K): CA 53.895 53.895 53.676 0.219 RESID 17 (K): CB 32.620 32.620 32.868 -0.248 RESID 17 (K): H 8.369 8.369 8.265 0.104 RESID 23 (P): HA 4.382 4.382 4.386 -0.004 RESID 23 (P): C 176.407 176.407 175.772 0.635 RESID 23 (P): CA 63.038 63.038 63.242 -0.204 RESID 23 (P): CB 32.117 32.117 32.362 -0.245 RESID 24 (A): N 124.440 124.440 125.953 -1.513 RESID 24 (A): HA 4.278 4.278 4.383 -0.105 RESID 24 (A): C 177.471 177.471 176.971 0.500 RESID 24 (A): CA 52.324 52.324 51.749 0.575 RESID 24 (A): CB 19.340 19.340 19.883 -0.543 RESID 24 (A): H 8.345 8.345 8.070 0.275 RESID 25 (E): N 120.662 120.662 122.211 -1.549 RESID 25 (E): HA 4.612 4.612 4.533 0.079 RESID 25 (E): C 174.313 174.313 176.088 -1.775 RESID 25 (E): CA 53.742 53.742 54.304 -0.562 RESID 25 (E): CB 29.088 29.088 29.968 -0.880 RESID 25 (E): H 8.219 8.219 8.080 0.139 RESID 29 (P): HA 4.419 4.419 4.304 0.115 RESID 29 (P): CA 62.995 62.995 64.334 -1.339 RESID 29 (P): CB 32.062 32.062 31.826 0.235 RESID 30 (V): N 121.551 121.551 111.220 10.331 RESID 30 (V): CA 59.806 59.806 58.229 1.577 RESID 30 (V): CB 32.511 32.511 33.552 -1.041 RESID 30 (V): H 8.161 8.161 7.440 0.721 RESID 31 (P): C 176.894 176.894 176.538 0.356 RESID 32 (T): N 115.226 115.226 106.743 8.483 RESID 32 (T): HA 4.276 4.276 4.500 -0.224 RESID 32 (T): C 174.345 174.345 173.784 0.561 RESID 32 (T): CA 61.925 61.925 60.746 1.179 RESID 32 (T): CB 69.930 69.930 71.036 -1.106 RESID 32 (T): H 8.184 8.184 7.490 0.694 RESID 33 (V): N 123.624 123.624 121.728 1.896 RESID 33 (V): C 174.291 174.291 175.375 -1.084 RESID 33 (V): CA 59.600 59.600 63.036 -3.436 RESID 33 (V): CB 32.697 32.697 30.945 1.752 RESID 33 (V): H 8.097 8.097 8.599 -0.502 RESID 34 (P): HA 4.425 4.425 4.454 -0.029 RESID 34 (P): C 176.745 176.745 175.690 1.055 RESID 34 (P): CA 63.203 63.203 63.149 0.054 RESID 34 (P): CB 32.217 32.217 32.107 0.110 RESID 35 (S): N 116.407 116.407 116.069 0.338 RESID 35 (S): HA 4.427 4.427 4.587 -0.160 RESID 35 (S): C 174.178 174.178 174.960 -0.782 RESID 35 (S): CA 58.196 58.196 57.852 0.344 RESID 35 (S): CB 63.911 63.911 63.857 0.054 RESID 35 (S): H 8.316 8.316 8.305 0.011 RESID 36 (V): N 122.591 122.591 120.842 1.749 RESID 36 (V): C 174.385 174.385 174.826 -0.441 RESID 36 (V): CA 59.656 59.656 60.300 -0.645 RESID 36 (V): CB 32.719 32.719 32.095 0.624 RESID 36 (V): H 8.047 8.047 8.189 -0.142 RESID 37 (P): HA 4.421 4.421 4.290 0.131 RESID 37 (P): C 176.894 176.894 177.111 -0.217 RESID 37 (P): CA 63.203 63.203 64.528 -1.325 RESID 37 (P): CB 32.217 32.217 31.968 0.249 RESID 38 (T): N 115.193 115.193 114.809 0.384 RESID 38 (T): HA 4.273 4.273 4.495 -0.222 RESID 38 (T): C 174.267 174.267 173.722 0.545 RESID 38 (T): CA 61.924 61.924 61.809 0.116 RESID 38 (T): CB 69.928 69.928 70.114 -0.186 RESID 38 (T): H 8.185 8.185 7.728 0.457 RESID 39 (I): N 124.643 124.643 128.340 -3.697 RESID 39 (I): HA 4.488 4.488 4.553 -0.065 RESID 39 (I): C 174.378 174.378 175.266 -0.888 RESID 39 (I): CA 58.549 58.549 59.141 -0.592 RESID 39 (I): CB 38.787 38.787 38.303 0.484 RESID 39 (I): H 8.105 8.105 8.693 -0.588 RESID 43 (P): HA 4.436 4.436 4.470 -0.034 RESID 43 (P): C 177.013 177.013 177.219 -0.206 RESID 43 (P): CA 63.271 63.271 62.766 0.505 RESID 43 (P): CB 32.178 32.178 32.085 0.093 RESID 44 (G): N 109.111 109.111 112.422 -3.311 RESID 44 (G): C 171.702 171.702 172.259 -0.557 RESID 44 (G): CA 44.517 44.517 44.274 0.243 RESID 44 (G): H 8.193 8.193 8.218 -0.025 RESID 45 (P): HA 4.424 4.424 4.601 -0.177 RESID 45 (P): C 176.988 176.988 177.374 -0.386 RESID 45 (P): CA 63.072 63.072 62.752 0.320 RESID 45 (P): CB 32.063 32.063 32.104 -0.041 RESID 46 (I): N 120.850 120.850 123.818 -2.968 RESID 46 (I): HA 4.097 4.097 3.942 0.155 RESID 46 (I): C 176.217 176.217 177.176 -0.959 RESID 46 (I): CA 61.129 61.129 63.174 -2.045 RESID 46 (I): CB 38.700 38.700 38.340 0.360 RESID 46 (I): H 8.165 8.165 8.355 -0.190 RESID 47 (E): N 124.520 124.520 121.328 3.192 RESID 47 (E): HA 4.288 4.288 4.288 -0.000 RESID 47 (E): C 175.841 175.841 175.792 0.049 RESID 47 (E): CA 56.080 56.080 56.791 -0.711 RESID 47 (E): CB 29.777 29.777 28.290 1.487 RESID 47 (E): H 8.356 8.356 8.275 0.081 RESID 48 (H): N 119.469 119.469 123.197 -3.728 RESID 48 (H): HA 4.673 4.673 4.628 0.045 RESID 48 (H): C 174.208 174.208 174.660 -0.452 RESID 48 (H): CA 55.247 55.247 56.211 -0.964 RESID 48 (H): CB 29.080 29.080 31.299 -2.219 RESID 48 (H): H 8.490 8.490 8.042 0.448 RESID 49 (E): N 122.320 122.320 119.454 2.866 RESID 49 (E): HA 4.313 4.313 4.576 -0.263 RESID 49 (E): C 175.778 175.778 174.930 0.848 RESID 49 (E): CA 56.281 56.281 55.512 0.769 RESID 49 (E): CB 29.736 29.736 31.946 -2.210 RESID 49 (E): H 8.494 8.494 8.283 0.211 RESID 50 (D): N 121.363 121.363 120.141 1.222 RESID 50 (D): HA 4.598 4.598 4.725 -0.127 RESID 50 (D): C 176.075 176.075 174.854 1.221 RESID 50 (D): CA 54.220 54.220 54.785 -0.564 RESID 50 (D): CB 40.686 40.686 40.934 -0.249 RESID 50 (D): H 8.504 8.504 8.534 -0.030 RESID 51 (Q): N 120.912 120.912 117.447 3.465 RESID 51 (Q): C 176.088 176.088 174.076 2.012 RESID 51 (Q): CA 55.993 55.993 55.279 0.715 RESID 51 (Q): CB 29.448 29.448 31.548 -2.100 RESID 51 (Q): H 8.378 8.378 7.542 0.836 RESID 52 (T): N 115.165 115.165 113.688 1.477 RESID 52 (T): HA 4.272 4.272 4.479 -0.207 RESID 52 (T): C 173.951 173.951 175.133 -1.182 RESID 52 (T): CA 61.933 61.933 61.760 0.173 RESID 52 (T): CB 69.862 69.862 68.891 0.971 RESID 52 (T): H 8.185 8.185 8.330 -0.145 RESID 53 (A): N 127.799 127.799 128.311 -0.512 RESID 53 (A): HA 4.571 4.571 4.034 0.537 RESID 53 (A): C 174.813 174.813 176.152 -1.339 RESID 53 (A): CA 50.362 50.362 52.417 -2.055 RESID 53 (A): CB 18.247 18.247 17.156 1.091 RESID 53 (A): H 8.164 8.164 8.900 -0.736 RESID 57 (P): HA 4.366 4.366 4.534 -0.168 RESID 57 (P): C 176.585 176.585 175.818 0.767 RESID 57 (P): CA 62.976 62.976 62.308 0.668 RESID 57 (P): CB 32.120 32.120 32.632 -0.512 RESID 58 (H): N 118.990 118.990 116.506 2.484 RESID 58 (H): HA 4.674 4.674 4.876 -0.202 RESID 58 (H): C 173.957 173.957 175.064 -1.107 RESID 58 (H): CA 55.075 55.075 55.264 -0.189 RESID 58 (H): CB 29.079 29.079 30.664 -1.585 RESID 58 (H): H 8.486 8.486 8.192 0.294 RESID 59 (I): N 123.937 123.937 122.170 1.767 RESID 59 (I): HA 4.068 4.068 4.196 -0.128 RESID 59 (I): C 175.517 175.517 176.636 -1.119 RESID 59 (I): CA 60.640 60.640 60.666 -0.026 RESID 59 (I): CB 38.691 38.691 38.539 0.152 RESID 59 (I): H 8.187 8.187 8.435 -0.248 RESID 60 (R): N 125.434 125.434 122.780 2.654 RESID 60 (R): HA 4.205 4.205 4.262 -0.057 RESID 60 (R): C 174.903 174.903 175.561 -0.658 RESID 60 (R): CA 55.609 55.609 57.127 -1.518 RESID 60 (R): CB 31.425 31.425 31.014 0.411 RESID 60 (R): H 8.303 8.303 8.592 -0.289 RESID 61 (H): N 119.416 119.416 116.248 3.168 RESID 61 (H): HA 4.872 4.872 5.493 -0.621 RESID 61 (H): C 173.552 173.552 174.276 -0.724 RESID 61 (H): CA 54.172 54.172 55.002 -0.830 RESID 61 (H): CB 30.510 30.510 32.442 -1.932 RESID 61 (H): H 8.535 8.535 8.445 0.090 RESID 62 (Y): N 120.068 120.068 123.105 -3.037 RESID 62 (Y): HA 4.477 4.477 4.578 -0.101 RESID 62 (Y): C 175.754 175.754 175.187 0.567 RESID 62 (Y): CA 57.322 57.322 54.461 2.861 RESID 62 (Y): CB 38.989 38.989 40.778 -1.788 RESID 62 (Y): H 8.689 8.689 9.621 -0.932 RESID 63 (D): N 121.402 121.402 122.793 -1.391 RESID 63 (D): HA 5.013 5.013 4.664 0.349 RESID 63 (D): C 177.664 177.664 176.727 0.937 RESID 63 (D): CA 51.243 51.243 52.540 -1.297 RESID 63 (D): CB 38.148 38.148 39.074 -0.926 RESID 63 (D): H 8.625 8.625 8.242 0.383 RESID 64 (W): N 124.289 124.289 124.992 -0.703 RESID 64 (W): HA 4.407 4.407 4.234 0.173 RESID 64 (W): C 179.011 179.011 177.920 1.091 RESID 64 (W): CA 60.455 60.455 61.446 -0.990 RESID 64 (W): CB 29.994 29.994 29.304 0.690 RESID 64 (W): H 7.801 7.801 8.140 -0.339 RESID 65 (N): N 117.954 117.954 117.382 0.572 RESID 65 (N): HA 4.211 4.211 4.427 -0.216 RESID 65 (N): C 177.015 177.015 177.345 -0.330 RESID 65 (N): CA 57.907 57.907 56.187 1.720 RESID 65 (N): CB 39.560 39.560 37.978 1.582 RESID 65 (N): H 9.399 9.399 8.860 0.539 RESID 66 (G): N 106.308 106.308 106.662 -0.354 RESID 66 (G): C 175.349 175.349 174.385 0.964 RESID 66 (G): CA 47.020 47.020 45.700 1.320 RESID 66 (G): H 8.333 8.333 7.924 0.409 RESID 67 (A): N 119.330 119.330 123.128 -3.798 RESID 67 (A): HA 4.547 4.547 4.427 0.120 RESID 67 (A): C 179.562 179.562 178.928 0.634 RESID 67 (A): CA 53.422 53.422 53.492 -0.070 RESID 67 (A): CB 20.778 20.778 19.777 1.001 RESID 67 (A): H 7.123 7.123 7.926 -0.803 RESID 68 (M): N 114.685 114.685 118.601 -3.916 RESID 68 (M): HA 4.018 4.018 4.050 -0.032 RESID 68 (M): C 177.663 177.663 178.365 -0.702 RESID 68 (M): CA 59.740 59.740 59.916 -0.176 RESID 68 (M): CB 33.145 33.145 32.614 0.531 RESID 68 (M): H 8.717 8.717 8.705 0.012 RESID 69 (Q): N 118.509 118.509 118.417 0.092 RESID 69 (Q): HA 4.032 4.032 4.085 -0.053 RESID 69 (Q): C 175.803 175.803 176.681 -0.878 RESID 69 (Q): CA 61.868 61.868 60.987 0.881 RESID 69 (Q): CB 25.159 25.159 26.198 -1.039 RESID 69 (Q): H 8.711 8.711 7.989 0.722 RESID 70 (P): HA 4.408 4.408 4.331 0.077 RESID 70 (P): C 179.663 179.663 178.620 1.043 RESID 70 (P): CA 65.622 65.622 65.654 -0.032 RESID 70 (P): CB 31.139 31.139 31.304 -0.165 RESID 71 (M): N 116.081 116.081 117.115 -1.034 RESID 71 (M): HA 4.158 4.158 4.401 -0.242 RESID 71 (M): C 177.129 177.129 178.312 -1.183 RESID 71 (M): CA 59.926 59.926 59.072 0.854 RESID 71 (M): CB 34.221 34.221 33.207 1.014 RESID 71 (M): H 6.676 6.676 7.917 -1.241 RESID 72 (V): N 118.411 118.411 120.641 -2.230 RESID 72 (V): HA 3.293 3.293 3.365 -0.072 RESID 72 (V): C 177.179 177.179 178.219 -1.040 RESID 72 (V): CA 66.777 66.777 66.446 0.331 RESID 72 (V): CB 31.349 31.349 31.231 0.118 RESID 72 (V): H 8.362 8.362 8.922 -0.560 RESID 73 (S): N 112.325 112.325 114.099 -1.774 RESID 73 (S): HA 4.007 4.007 4.095 -0.088 RESID 73 (S): C 177.098 177.098 175.504 1.594 RESID 73 (S): CA 62.030 62.030 61.213 0.817 RESID 73 (S): CB 62.717 62.717 63.071 -0.354 RESID 73 (S): H 7.751 7.751 8.231 -0.480 RESID 74 (K): N 120.769 120.769 118.557 2.212 RESID 74 (K): HA 4.012 4.012 4.183 -0.171 RESID 74 (K): C 178.827 178.827 179.117 -0.290 RESID 74 (K): CA 58.879 58.879 58.254 0.625 RESID 74 (K): CB 32.532 32.532 32.769 -0.236 RESID 74 (K): H 7.402 7.402 7.165 0.237 RESID 75 (M): N 122.438 122.438 119.788 2.650 RESID 75 (M): HA 1.930 1.930 2.558 -0.628 RESID 75 (M): C 177.036 177.036 177.055 -0.019 RESID 75 (M): CA 58.624 58.624 57.698 0.926 RESID 75 (M): CB 32.344 32.344 31.572 0.773 RESID 75 (M): H 7.737 7.737 7.933 -0.196 RESID 76 (L): N 114.339 114.339 117.011 -2.672 RESID 76 (L): HA 3.737 3.737 4.284 -0.547 RESID 76 (L): C 177.596 177.596 177.064 0.532 RESID 76 (L): CA 56.513 56.513 54.602 1.911 RESID 76 (L): CB 41.591 41.591 41.939 -0.348 RESID 76 (L): H 7.497 7.497 7.382 0.115 RESID 77 (G): N 104.177 104.177 106.076 -1.899 RESID 77 (G): C 174.095 174.095 173.899 0.196 RESID 77 (G): CA 44.540 44.540 44.474 0.067 RESID 77 (G): H 7.297 7.297 7.431 -0.134 RESID 78 (A): N 124.611 124.611 123.525 1.086 RESID 78 (A): HA 4.325 4.325 4.651 -0.326 RESID 78 (A): C 177.664 177.664 177.033 0.631 RESID 78 (A): CA 52.321 52.321 51.244 1.077 RESID 78 (A): CB 19.084 19.084 20.880 -1.796 RESID 78 (A): H 7.285 7.285 7.113 0.172 RESID 79 (D): N 121.546 121.546 121.188 0.358 RESID 79 (D): HA 4.427 4.427 4.706 -0.279 RESID 79 (D): C 177.171 177.171 175.853 1.318 RESID 79 (D): CA 55.605 55.605 55.288 0.317 RESID 79 (D): CB 40.492 40.492 41.037 -0.545 RESID 79 (D): H 8.538 8.538 8.715 -0.177 RESID 80 (G): N 109.725 109.725 110.355 -0.630 RESID 80 (G): C 174.559 174.559 173.463 1.096 RESID 80 (G): CA 45.405 45.405 44.916 0.489 RESID 80 (G): H 8.610 8.610 8.317 0.293 RESID 81 (V): N 122.083 122.083 120.336 1.747 RESID 81 (V): HA 3.800 3.800 4.705 -0.905 RESID 81 (V): C 175.283 175.283 174.478 0.805 RESID 81 (V): CA 63.250 63.250 60.786 2.464 RESID 81 (V): CB 31.402 31.402 32.915 -1.513 RESID 81 (V): H 7.489 7.489 7.409 0.080 RESID 82 (T): N 122.356 122.356 119.645 2.711 RESID 82 (T): HA 4.396 4.396 4.553 -0.157 RESID 82 (T): C 174.325 174.325 173.173 1.152 RESID 82 (T): CA 61.072 61.072 61.300 -0.228 RESID 82 (T): CB 70.156 70.156 71.443 -1.287 RESID 82 (T): H 7.864 7.864 7.961 -0.097 RESID 83 (A): N 130.021 130.021 127.501 2.520 RESID 83 (A): HA 3.973 3.973 3.834 0.139 RESID 83 (A): C 177.978 177.978 178.236 -0.258 RESID 83 (A): CA 52.948 52.948 52.824 0.124 RESID 83 (A): CB 18.468 18.468 18.311 0.157 RESID 83 (A): H 8.729 8.729 8.662 0.067 RESID 84 (G): N 110.093 110.093 112.099 -2.006 RESID 84 (G): C 174.787 174.787 173.888 0.899 RESID 84 (G): CA 45.210 45.210 44.564 0.646 RESID 84 (G): H 8.675 8.675 9.054 -0.379 RESID 85 (S): N 115.189 115.189 115.882 -0.693 RESID 85 (S): HA 4.569 4.569 4.271 0.298 RESID 85 (S): C 172.491 172.491 174.168 -1.677 RESID 85 (S): CA 59.099 59.099 57.395 1.704 RESID 85 (S): CB 65.399 65.399 65.419 -0.020 RESID 85 (S): H 7.452 7.452 7.492 -0.040 RESID 86 (V): N 124.331 124.331 123.574 0.757 RESID 86 (V): HA 4.879 4.879 4.294 0.585 RESID 86 (V): C 176.013 176.013 174.344 1.669 RESID 86 (V): CA 62.853 62.853 61.638 1.215 RESID 86 (V): CB 32.239 32.239 32.409 -0.170 RESID 86 (V): H 9.431 9.431 8.256 1.175 RESID 87 (L): N 130.783 130.783 131.035 -0.252 RESID 87 (L): HA 4.810 4.810 4.533 0.277 RESID 87 (L): C 173.896 173.896 174.263 -0.367 RESID 87 (L): CA 53.442 53.442 52.550 0.892 RESID 87 (L): CB 46.178 46.178 41.719 4.458 RESID 87 (L): H 9.198 9.198 8.947 0.251 RESID 88 (L): N 128.383 128.383 129.987 -1.604 RESID 88 (L): HA 4.453 4.453 4.368 0.085 RESID 88 (L): C 173.805 173.805 175.575 -1.770 RESID 88 (L): CA 54.418 54.418 54.227 0.191 RESID 88 (L): CB 43.743 43.743 41.088 2.655 RESID 88 (L): H 8.309 8.309 8.066 0.243 RESID 89 (V): N 128.767 128.767 123.216 5.551 RESID 89 (V): HA 3.950 3.950 3.984 -0.034 RESID 89 (V): C 174.512 174.512 174.879 -0.367 RESID 89 (V): CA 62.122 62.122 61.402 0.720 RESID 89 (V): CB 32.017 32.017 32.253 -0.236 RESID 89 (V): H 8.767 8.767 7.757 1.010 RESID 90 (D): N 126.887 126.887 126.913 -0.026 RESID 90 (D): HA 4.583 4.583 4.526 0.057 RESID 90 (D): C 175.333 175.333 175.998 -0.665 RESID 90 (D): CA 53.311 53.311 53.257 0.054 RESID 90 (D): CB 42.066 42.066 42.687 -0.621 RESID 90 (D): H 7.857 7.857 8.657 -0.800 RESID 91 (S): N 116.168 116.168 115.591 0.577 RESID 91 (S): HA 4.238 4.238 4.258 -0.020 RESID 91 (S): C 174.271 174.271 175.354 -1.083 RESID 91 (S): CA 58.589 58.589 59.586 -0.997 RESID 91 (S): CB 63.647 63.647 63.389 0.258 RESID 91 (S): H 7.701 7.701 8.312 -0.611 RESID 92 (V): N 124.074 124.074 126.514 -2.440 RESID 92 (V): HA 3.711 3.711 3.816 -0.105 RESID 92 (V): C 175.840 175.840 175.476 0.364 RESID 92 (V): CA 62.687 62.687 64.221 -1.534 RESID 92 (V): CB 31.163 31.163 31.643 -0.480 RESID 92 (V): H 7.869 7.869 9.004 -1.135 RESID 93 (N): N 126.619 126.619 123.131 3.488 RESID 93 (N): HA 4.689 4.689 4.661 0.028 RESID 93 (N): C 174.982 174.982 174.148 0.834 RESID 93 (N): CA 52.616 52.616 52.652 -0.036 RESID 93 (N): CB 40.407 40.407 40.446 -0.038 RESID 93 (N): H 8.336 8.336 8.593 -0.257 RESID 94 (N): N 122.103 122.103 118.859 3.244 RESID 94 (N): HA 4.870 4.870 4.940 -0.070 RESID 94 (N): C 174.382 174.382 175.277 -0.895 RESID 94 (N): CA 53.069 53.069 52.296 0.773 RESID 94 (N): CB 38.126 38.126 38.956 -0.831 RESID 94 (N): H 9.086 9.086 8.756 0.330 RESID 95 (R): N 128.351 128.351 124.037 4.314 RESID 95 (R): HA 4.766 4.766 4.683 0.083 RESID 95 (R): C 177.101 177.101 177.028 0.073 RESID 95 (R): CA 54.709 54.709 55.496 -0.787 RESID 95 (R): CB 29.410 29.410 30.935 -1.525 RESID 95 (R): H 9.282 9.282 9.031 0.251 RESID 96 (T): N 111.421 111.421 116.569 -5.148 RESID 96 (T): HA 4.881 4.881 4.147 0.734 RESID 96 (T): C 174.207 174.207 174.383 -0.176 RESID 96 (T): CA 61.844 61.844 62.929 -1.085 RESID 96 (T): CB 71.436 71.436 70.039 1.397 RESID 96 (T): H 7.879 7.879 7.622 0.257 RESID 97 (N): N 115.266 115.266 118.217 -2.951 RESID 97 (N): HA 4.717 4.717 4.601 0.116 RESID 97 (N): C 175.369 175.369 174.731 0.638 RESID 97 (N): CA 52.774 52.774 53.590 -0.816 RESID 97 (N): CB 37.321 37.321 38.886 -1.565 RESID 97 (N): H 8.256 8.256 8.628 -0.372 RESID 98 (G): N 108.006 108.006 106.568 1.438 RESID 98 (G): C 171.871 171.871 172.276 -0.405 RESID 98 (G): CA 45.397 45.397 43.953 1.444 RESID 98 (G): H 8.190 8.190 7.501 0.689 RESID 99 (S): N 116.352 116.352 115.494 0.858 RESID 99 (S): HA 4.451 4.451 5.405 -0.954 RESID 99 (S): C 172.970 172.970 173.974 -1.004 RESID 99 (S): CA 58.220 58.220 56.374 1.846 RESID 99 (S): CB 63.832 63.832 64.724 -0.892 RESID 99 (S): H 8.513 8.513 8.193 0.320 RESID 100 (L): N 121.645 121.645 119.529 2.116 RESID 100 (L): HA 4.621 4.621 4.936 -0.315 RESID 100 (L): C 175.209 175.209 176.304 -1.095 RESID 100 (L): CA 54.669 54.669 53.771 0.898 RESID 100 (L): CB 45.025 45.025 45.179 -0.154 RESID 100 (L): H 7.654 7.654 8.652 -0.998 RESID 101 (N): N 120.626 120.626 119.992 0.634 RESID 101 (N): HA 4.922 4.922 4.856 0.066 RESID 101 (N): C 175.370 175.370 175.664 -0.294 RESID 101 (N): CA 52.275 52.275 52.220 0.055 RESID 101 (N): CB 36.776 36.776 37.925 -1.149 RESID 101 (N): H 9.196 9.196 8.771 0.425 RESID 102 (A): N 130.306 130.306 127.174 3.132 RESID 102 (A): HA 3.641 3.641 3.786 -0.145 RESID 102 (A): C 178.968 178.968 177.938 1.030 RESID 102 (A): CA 54.255 54.255 54.158 0.097 RESID 102 (A): CB 18.233 18.233 18.677 -0.444 RESID 102 (A): H 8.444 8.444 8.338 0.106 RESID 103 (A): N 124.649 124.649 120.917 3.732 RESID 103 (A): HA 4.203 4.203 3.965 0.238 RESID 103 (A): C 180.431 180.431 178.804 1.627 RESID 103 (A): CA 55.545 55.545 54.351 1.194 RESID 103 (A): CB 17.534 17.534 18.350 -0.816 RESID 103 (A): H 8.397 8.397 7.717 0.680 RESID 104 (E): N 119.504 119.504 120.426 -0.922 RESID 104 (E): HA 4.076 4.076 3.962 0.115 RESID 104 (E): C 179.225 179.225 177.967 1.258 RESID 104 (E): CA 58.553 58.553 59.208 -0.655 RESID 104 (E): CB 29.870 29.870 29.266 0.604 RESID 104 (E): H 7.489 7.489 8.350 -0.861 RESID 105 (A): N 122.877 122.877 121.587 1.290 RESID 105 (A): HA 2.792 2.792 3.086 -0.294 RESID 105 (A): C 178.157 178.157 179.354 -1.197 RESID 105 (A): CA 55.098 55.098 54.599 0.499 RESID 105 (A): CB 15.570 15.570 16.956 -1.385 RESID 105 (A): H 6.793 6.793 7.371 -0.578 RESID 106 (T): N 115.245 115.245 115.486 -0.241 RESID 106 (T): HA 3.538 3.538 3.878 -0.340 RESID 106 (T): C 175.624 175.624 176.224 -0.600 RESID 106 (T): CA 67.165 67.165 66.907 0.258 RESID 106 (T): CB 68.903 68.903 68.419 0.484 RESID 106 (T): H 8.073 8.073 8.095 -0.022 RESID 107 (E): N 121.514 121.514 122.284 -0.770 RESID 107 (E): HA 3.937 3.937 3.947 -0.010 RESID 107 (E): C 178.498 178.498 178.727 -0.229 RESID 107 (E): CA 59.365 59.365 59.784 -0.419 RESID 107 (E): CB 28.844 28.844 28.919 -0.075 RESID 107 (E): H 8.091 8.091 7.986 0.105 RESID 108 (T): N 116.209 116.209 117.748 -1.539 RESID 108 (T): HA 3.935 3.935 4.039 -0.104 RESID 108 (T): C 176.043 176.043 176.768 -0.725 RESID 108 (T): CA 67.202 67.202 66.226 0.976 RESID 108 (T): CB 68.304 68.304 68.743 -0.438 RESID 108 (T): H 7.764 7.764 7.816 -0.052 RESID 109 (L): N 125.420 125.420 122.560 2.860 RESID 109 (L): HA 4.056 4.056 3.902 0.154 RESID 109 (L): C 178.034 178.034 178.880 -0.846 RESID 109 (L): CA 58.424 58.424 58.661 -0.237 RESID 109 (L): CB 41.377 41.377 41.450 -0.073 RESID 109 (L): H 7.919 7.919 8.683 -0.764 RESID 110 (R): N 117.180 117.180 117.638 -0.458 RESID 110 (R): HA 3.651 3.651 3.806 -0.155 RESID 110 (R): C 178.921 178.921 179.129 -0.208 RESID 110 (R): CA 60.916 60.916 59.901 1.016 RESID 110 (R): CB 30.194 30.194 29.801 0.393 RESID 110 (R): H 8.347 8.347 7.802 0.545 RESID 111 (N): N 117.043 117.043 117.983 -0.940 RESID 111 (N): HA 4.418 4.418 4.497 -0.079 RESID 111 (N): C 177.600 177.600 177.501 0.099 RESID 111 (N): CA 56.229 56.229 55.963 0.266 RESID 111 (N): CB 38.131 38.131 38.620 -0.489 RESID 111 (N): H 8.091 8.091 7.822 0.269 RESID 112 (A): N 123.200 123.200 123.840 -0.640 RESID 112 (A): HA 4.265 4.265 4.202 0.063 RESID 112 (A): C 179.976 179.976 179.799 0.177 RESID 112 (A): CA 54.637 54.637 55.011 -0.374 RESID 112 (A): CB 17.311 17.311 18.582 -1.271 RESID 112 (A): H 8.345 8.345 8.439 -0.094 RESID 113 (L): N 117.742 117.742 118.770 -1.028 RESID 113 (L): HA 4.083 4.083 4.098 -0.015 RESID 113 (L): C 177.609 177.609 179.388 -1.779 RESID 113 (L): CA 56.673 56.673 57.843 -1.170 RESID 113 (L): CB 43.640 43.640 40.625 3.015 RESID 113 (L): H 7.964 7.964 8.822 -0.858 RESID 114 (A): N 121.983 121.983 121.339 0.644 RESID 114 (A): HA 4.327 4.327 4.077 0.250 RESID 114 (A): C 179.237 179.237 178.845 0.392 RESID 114 (A): CA 54.112 54.112 54.607 -0.495 RESID 114 (A): CB 18.907 18.907 18.591 0.316 RESID 114 (A): H 8.072 8.072 7.975 0.097 RESID 115 (N): N 115.929 115.929 115.375 0.554 RESID 115 (N): HA 4.526 4.526 4.491 0.035 RESID 115 (N): C 175.964 175.964 176.257 -0.293 RESID 115 (N): CA 54.774 54.774 55.087 -0.313 RESID 115 (N): CB 38.663 38.663 38.675 -0.013 RESID 115 (N): H 8.203 8.203 7.978 0.225 RESID 116 (N): N 117.051 117.051 115.543 1.508 RESID 116 (N): HA 4.482 4.482 4.679 -0.197 RESID 116 (N): C 175.675 175.675 175.716 -0.041 RESID 116 (N): CA 55.278 55.278 53.662 1.616 RESID 116 (N): CB 39.503 39.503 39.064 0.439 RESID 116 (N): H 7.977 7.977 7.294 0.683 RESID 117 (G): N 105.952 105.952 107.078 -1.126 RESID 117 (G): C 174.365 174.365 174.960 -0.595 RESID 117 (G): CA 46.066 46.066 46.268 -0.202 RESID 117 (G): H 8.180 8.180 7.724 0.456 RESID 118 (K): N 118.473 118.473 117.163 1.310 RESID 118 (K): HA 4.036 4.036 4.373 -0.337 RESID 118 (K): C 175.620 175.620 175.243 0.377 RESID 118 (K): CA 58.039 58.039 55.889 2.150 RESID 118 (K): CB 32.592 32.592 33.209 -0.617 RESID 118 (K): H 7.721 7.721 7.993 -0.272 RESID 119 (F): N 114.490 114.490 118.700 -4.210 RESID 119 (F): HA 5.016 5.016 5.580 -0.564 RESID 119 (F): C 176.477 176.477 174.844 1.633 RESID 119 (F): CA 56.762 56.762 55.962 0.800 RESID 119 (F): CB 42.443 42.443 42.863 -0.420 RESID 119 (F): H 8.252 8.252 7.551 0.701 RESID 120 (T): N 118.873 118.873 118.132 0.741 RESID 120 (T): HA 4.425 4.425 4.726 -0.301 RESID 120 (T): C 173.337 173.337 173.301 0.036 RESID 120 (T): CA 62.038 62.038 61.590 0.448 RESID 120 (T): CB 70.090 70.090 69.694 0.396 RESID 120 (T): H 8.539 8.539 8.890 -0.351 RESID 121 (L): N 126.426 126.426 127.667 -1.241 RESID 121 (L): HA 5.092 5.092 4.866 0.226 RESID 121 (L): C 178.286 178.286 176.827 1.459 RESID 121 (L): CA 54.089 54.089 53.751 0.338 RESID 121 (L): CB 41.860 41.860 42.824 -0.964 RESID 121 (L): H 8.956 8.956 8.598 0.358 RESID 122 (V): N 123.765 123.765 120.825 2.940 RESID 122 (V): HA 3.947 3.947 4.357 -0.410 RESID 122 (V): C 176.891 176.891 174.845 2.046 RESID 122 (V): CA 63.412 63.412 60.773 2.639 RESID 122 (V): CB 32.472 32.472 33.574 -1.102 RESID 122 (V): H 7.932 7.932 7.895 0.037 RESID 123 (S): N 127.276 127.276 121.148 6.128 RESID 123 (S): HA 4.445 4.445 4.638 -0.193 RESID 123 (S): C 174.560 174.560 175.457 -0.897 RESID 123 (S): CA 57.975 57.975 57.035 0.940 RESID 123 (S): CB 65.428 65.428 64.125 1.303 RESID 123 (S): H 9.131 9.131 8.222 0.909 RESID 124 (A): N 124.708 124.708 124.681 0.027 RESID 124 (A): HA 4.058 4.058 4.065 -0.007 RESID 124 (A): C 180.757 180.757 179.317 1.440 RESID 124 (A): CA 55.379 55.379 55.515 -0.136 RESID 124 (A): CB 18.026 18.026 18.034 -0.008 RESID 124 (A): H 9.028 9.028 8.753 0.275 RESID 125 (Q): N 118.359 118.359 117.372 0.987 RESID 125 (Q): HA 4.101 4.101 3.996 0.105 RESID 125 (Q): C 178.419 178.419 177.721 0.698 RESID 125 (Q): CA 59.253 59.253 58.697 0.556 RESID 125 (Q): CB 28.174 28.174 28.147 0.027 RESID 125 (Q): H 8.594 8.594 8.920 -0.326 RESID 126 (Q): N 120.054 120.054 116.890 3.164 RESID 126 (Q): HA 3.983 3.983 4.258 -0.275 RESID 126 (Q): C 179.090 179.090 177.792 1.298 RESID 126 (Q): CA 58.929 58.929 58.181 0.748 RESID 126 (Q): CB 29.084 29.084 29.867 -0.783 RESID 126 (Q): H 7.907 7.907 7.676 0.231 RESID 127 (L): N 119.998 119.998 122.497 -2.499 RESID 127 (L): HA 3.937 3.937 3.949 -0.012 RESID 127 (L): C 177.893 177.893 178.163 -0.270 RESID 127 (L): CA 58.050 58.050 58.979 -0.929 RESID 127 (L): CB 41.704 41.704 42.113 -0.409 RESID 127 (L): H 8.100 8.100 8.650 -0.550 RESID 128 (S): N 114.373 114.373 114.405 -0.032 RESID 128 (S): C 177.333 177.333 176.704 0.629 RESID 128 (S): CA 62.123 62.123 61.412 0.711 RESID 128 (S): CB 62.821 62.821 63.131 -0.310 RESID 128 (S): H 8.258 8.258 7.414 0.844 RESID 129 (M): N 120.405 120.405 120.888 -0.483 RESID 129 (M): HA 4.246 4.246 4.046 0.200 RESID 129 (M): C 178.083 178.083 178.313 -0.230 RESID 129 (M): CA 58.410 58.410 58.400 0.010 RESID 129 (M): CB 32.333 32.333 31.820 0.513 RESID 129 (M): H 7.918 7.918 7.818 0.100 RESID 130 (A): N 122.811 122.811 122.085 0.726 RESID 130 (A): HA 4.113 4.113 3.827 0.286 RESID 130 (A): C 180.056 180.056 179.657 0.399 RESID 130 (A): CA 55.068 55.068 55.411 -0.343 RESID 130 (A): CB 19.307 19.307 17.991 1.316 RESID 130 (A): H 8.023 8.023 8.794 -0.771 RESID 131 (K): N 115.973 115.973 118.612 -2.639 RESID 131 (K): HA 3.710 3.710 3.852 -0.142 RESID 131 (K): C 178.321 178.321 179.488 -1.167 RESID 131 (K): CA 60.930 60.930 59.754 1.176 RESID 131 (K): CB 32.371 32.371 31.940 0.431 RESID 131 (K): H 8.216 8.216 8.240 -0.024 RESID 132 (Q): N 118.311 118.311 118.246 0.065 RESID 132 (Q): HA 4.209 4.209 4.178 0.031 RESID 132 (Q): C 180.031 180.031 179.015 1.016 RESID 132 (Q): CA 59.139 59.139 58.575 0.564 RESID 132 (Q): CB 28.753 28.753 28.776 -0.023 RESID 132 (Q): H 7.814 7.814 7.816 -0.002 RESID 133 (Q): N 119.817 119.817 117.665 2.152 RESID 133 (Q): HA 4.061 4.061 4.025 0.036 RESID 133 (Q): C 177.492 177.492 178.205 -0.713 RESID 133 (Q): CA 58.553 58.553 58.469 0.083 RESID 133 (Q): CB 28.441 28.441 28.845 -0.404 RESID 133 (Q): H 8.184 8.184 8.348 -0.164 RESID 134 (L): N 118.048 118.048 117.039 1.009 RESID 134 (L): HA 4.387 4.387 4.315 0.072 RESID 134 (L): C 177.011 177.011 178.239 -1.228 RESID 134 (L): CA 54.643 54.643 55.984 -1.341 RESID 134 (L): CB 42.590 42.590 42.816 -0.226 RESID 134 (L): H 7.537 7.537 7.867 -0.330 RESID 135 (G): N 107.930 107.930 105.441 2.489 RESID 135 (G): C 174.507 174.507 174.852 -0.345 RESID 135 (G): CA 46.108 46.108 45.038 1.070 RESID 135 (G): H 7.808 7.808 8.001 -0.193 RESID 136 (L): N 120.357 120.357 121.646 -1.289 RESID 136 (L): HA 4.541 4.541 4.426 0.115 RESID 136 (L): C 176.560 176.560 176.217 0.343 RESID 136 (L): CA 53.594 53.594 54.878 -1.284 RESID 136 (L): CB 42.991 42.991 42.958 0.034 RESID 136 (L): H 8.074 8.074 8.075 -0.001 RESID 137 (S): N 118.417 118.417 113.299 5.118 RESID 137 (S): HA 4.730 4.730 4.854 -0.124 RESID 137 (S): C 174.656 174.656 173.795 0.861 RESID 137 (S): CA 56.467 56.467 56.364 0.103 RESID 137 (S): CB 63.455 63.455 64.517 -1.062 RESID 137 (S): H 8.852 8.852 8.554 0.298 RESID 138 (P): HA 4.225 4.225 4.309 -0.084 RESID 138 (P): C 177.560 177.560 176.779 0.781 RESID 138 (P): CA 65.266 65.266 64.639 0.627 RESID 138 (P): CB 32.096 32.096 32.032 0.063 RESID 139 (Q): N 113.852 113.852 114.869 -1.017 RESID 139 (Q): HA 4.273 4.273 4.268 0.005 RESID 139 (Q): C 176.293 176.293 176.363 -0.070 RESID 139 (Q): CA 56.073 56.073 56.740 -0.667 RESID 139 (Q): CB 28.734 28.734 29.546 -0.812 RESID 139 (Q): H 8.024 8.024 7.813 0.211 RESID 140 (D): N 121.584 121.584 119.706 1.878 RESID 140 (D): HA 4.590 4.590 4.402 0.188 RESID 140 (D): C 176.407 176.407 176.383 0.024 RESID 140 (D): CA 55.012 55.012 56.233 -1.221 RESID 140 (D): CB 41.841 41.841 41.523 0.318 RESID 140 (D): H 7.657 7.657 7.923 -0.266 RESID 141 (S): N 117.327 117.327 110.971 6.356 RESID 141 (S): HA 4.581 4.581 4.243 0.338 RESID 141 (S): C 174.638 174.638 175.983 -1.345 RESID 141 (S): CA 57.729 57.729 59.664 -1.935 RESID 141 (S): CB 64.396 64.396 62.742 1.653 RESID 141 (S): H 8.479 8.479 7.631 0.848 RESID 142 (L): N 121.973 121.973 121.405 0.568 RESID 142 (L): HA 4.100 4.100 4.141 -0.041 RESID 142 (L): C 177.284 177.284 177.717 -0.433 RESID 142 (L): CA 55.774 55.774 56.608 -0.834 RESID 142 (L): CB 41.260 41.260 42.115 -0.855 RESID 142 (L): H 9.184 9.184 8.668 0.516 RESID 143 (G): N 105.047 105.047 104.238 0.809 RESID 143 (G): C 174.932 174.932 174.375 0.557 RESID 143 (G): CA 46.219 46.219 46.115 0.104 RESID 143 (G): H 8.279 8.279 8.743 -0.464 RESID 144 (T): N 113.208 113.208 113.676 -0.468 RESID 144 (T): HA 4.406 4.406 4.601 -0.195 RESID 144 (T): C 174.957 174.957 173.682 1.275 RESID 144 (T): CA 61.005 61.005 59.438 1.567 RESID 144 (T): CB 70.202 70.202 71.350 -1.147 RESID 144 (T): H 7.650 7.650 7.519 0.131 RESID 145 (R): N 125.189 125.189 125.150 0.039 RESID 145 (R): HA 4.021 4.021 4.192 -0.171 RESID 145 (R): C 177.630 177.630 178.905 -1.275 RESID 145 (R): CA 59.676 59.676 59.213 0.463 RESID 145 (R): CB 29.891 29.891 29.724 0.167 RESID 145 (R): H 8.758 8.758 8.913 -0.155 RESID 146 (S): N 112.109 112.109 113.276 -1.167 RESID 146 (S): HA 4.097 4.097 4.247 -0.150 RESID 146 (S): C 177.531 177.531 176.316 1.215 RESID 146 (S): CA 61.516 61.516 61.915 -0.399 RESID 146 (S): CB 62.210 62.210 62.510 -0.300 RESID 146 (S): H 8.443 8.443 8.736 -0.293 RESID 147 (K): N 122.809 122.809 122.057 0.752 RESID 147 (K): HA 4.170 4.170 4.105 0.065 RESID 147 (K): C 177.856 177.856 178.697 -0.841 RESID 147 (K): CA 58.686 58.686 59.035 -0.349 RESID 147 (K): CB 32.413 32.413 32.471 -0.058 RESID 147 (K): H 7.444 7.444 7.906 -0.462 RESID 148 (A): N 121.555 121.555 123.214 -1.659 RESID 148 (A): HA 3.890 3.890 4.069 -0.179 RESID 148 (A): C 179.284 179.284 179.121 0.163 RESID 148 (A): CA 55.571 55.571 55.040 0.531 RESID 148 (A): CB 19.343 19.343 18.546 0.797 RESID 148 (A): H 8.013 8.013 8.227 -0.214 RESID 149 (I): N 116.550 116.550 119.269 -2.719 RESID 149 (I): HA 3.530 3.530 3.599 -0.069 RESID 149 (I): C 177.584 177.584 178.177 -0.593 RESID 149 (I): CA 65.002 65.002 65.594 -0.592 RESID 149 (I): CB 37.656 37.656 37.832 -0.176 RESID 149 (I): H 8.293 8.293 8.751 -0.458 RESID 150 (G): N 106.997 106.997 108.253 -1.256 RESID 150 (G): C 176.883 176.883 175.931 0.952 RESID 150 (G): CA 47.324 47.324 47.340 -0.015 RESID 150 (G): H 7.680 7.680 8.527 -0.847 RESID 151 (I): N 122.296 122.296 122.743 -0.447 RESID 151 (I): HA 3.540 3.540 3.546 -0.006 RESID 151 (I): C 177.367 177.367 177.885 -0.518 RESID 151 (I): CA 64.875 64.875 64.676 0.199 RESID 151 (I): CB 37.416 37.416 38.014 -0.598 RESID 151 (I): H 8.077 8.077 7.478 0.599 RESID 152 (A): N 120.866 120.866 121.902 -1.036 RESID 152 (A): HA 3.806 3.806 3.888 -0.082 RESID 152 (A): C 179.805 179.805 179.642 0.163 RESID 152 (A): CA 55.189 55.189 55.509 -0.320 RESID 152 (A): CB 19.407 19.407 18.381 1.026 RESID 152 (A): H 8.530 8.530 8.671 -0.141 RESID 153 (R): N 116.459 116.459 115.518 0.941 RESID 153 (R): HA 4.072 4.072 4.148 -0.076 RESID 153 (R): C 179.432 179.432 178.432 1.000 RESID 153 (R): CA 59.251 59.251 58.256 0.995 RESID 153 (R): CB 29.964 29.964 30.446 -0.482 RESID 153 (R): H 8.564 8.564 8.236 0.328 RESID 154 (N): N 119.152 119.152 116.361 2.791 RESID 154 (N): HA 4.440 4.440 4.565 -0.125 RESID 154 (N): C 177.180 177.180 176.367 0.813 RESID 154 (N): CA 56.527 56.527 54.787 1.740 RESID 154 (N): CB 39.322 39.322 38.497 0.825 RESID 154 (N): H 7.674 7.674 8.057 -0.383 RESID 155 (V): N 109.163 109.163 116.328 -7.165 RESID 155 (V): HA 4.450 4.450 4.126 0.324 RESID 155 (V): C 175.169 175.169 176.209 -1.040 RESID 155 (V): CA 60.901 60.901 62.410 -1.509 RESID 155 (V): CB 31.930 31.930 32.818 -0.888 RESID 155 (V): H 7.754 7.754 7.647 0.107 RESID 156 (G): N 109.022 109.022 107.401 1.621 RESID 156 (G): C 174.628 174.628 173.342 1.286 RESID 156 (G): CA 45.937 45.937 45.190 0.747 RESID 156 (G): H 7.590 7.590 7.863 -0.273 RESID 157 (A): N 120.391 120.391 121.491 -1.100 RESID 157 (A): HA 4.118 4.118 4.644 -0.526 RESID 157 (A): C 176.377 176.377 175.638 0.739 RESID 157 (A): CA 51.492 51.492 50.416 1.076 RESID 157 (A): CB 19.781 19.781 21.329 -1.548 RESID 157 (A): H 8.266 8.266 8.064 0.202 RESID 158 (H): N 119.967 119.967 117.246 2.721 RESID 158 (H): HA 4.493 4.493 4.930 -0.437 RESID 158 (H): C 175.363 175.363 175.351 0.012 RESID 158 (H): CA 56.433 56.433 58.084 -1.651 RESID 158 (H): CB 31.757 31.757 32.432 -0.675 RESID 158 (H): H 8.808 8.808 9.202 -0.394 RESID 159 (Y): N 115.212 115.212 115.064 0.148 RESID 159 (Y): HA 5.720 5.720 4.776 0.944 RESID 159 (Y): C 174.383 174.383 174.340 0.043 RESID 159 (Y): CA 55.652 55.652 57.432 -1.780 RESID 159 (Y): CB 44.483 44.483 42.373 2.110 RESID 159 (Y): H 7.873 7.873 8.022 -0.149 RESID 160 (V): N 120.870 120.870 118.737 2.133 RESID 160 (V): HA 4.793 4.793 4.876 -0.083 RESID 160 (V): C 173.032 173.032 174.139 -1.107 RESID 160 (V): CA 60.534 60.534 60.540 -0.006 RESID 160 (V): CB 35.619 35.619 36.697 -1.078 RESID 160 (V): H 8.907 8.907 9.063 -0.156 RESID 161 (L): N 127.713 127.713 128.651 -0.938 RESID 161 (L): HA 5.227 5.227 5.029 0.198 RESID 161 (L): C 175.029 175.029 175.037 -0.008 RESID 161 (L): CA 53.214 53.214 53.606 -0.392 RESID 161 (L): CB 45.443 45.443 43.012 2.431 RESID 161 (L): H 8.679 8.679 8.951 -0.272 RESID 162 (Y): N 129.946 129.946 129.416 0.530 RESID 162 (Y): HA 4.859 4.859 4.813 0.046 RESID 162 (Y): C 174.999 174.999 174.746 0.253 RESID 162 (Y): CA 57.483 57.483 59.247 -1.764 RESID 162 (Y): CB 40.900 40.900 38.627 2.272 RESID 162 (Y): H 9.401 9.401 9.627 -0.226 RESID 163 (S): N 116.344 116.344 118.324 -1.980 RESID 163 (S): HA 5.549 5.549 5.340 0.209 RESID 163 (S): C 173.621 173.621 173.381 0.240 RESID 163 (S): CA 58.315 58.315 56.025 2.290 RESID 163 (S): CB 66.774 66.774 64.582 2.192 RESID 163 (S): H 8.765 8.765 8.421 0.344 RESID 164 (S): N 114.581 114.581 115.949 -1.368 RESID 164 (S): HA 5.174 5.174 4.978 0.196 RESID 164 (S): C 172.210 172.210 172.595 -0.385 RESID 164 (S): CA 56.728 56.728 57.638 -0.910 RESID 164 (S): CB 66.224 66.224 66.037 0.188 RESID 164 (S): H 8.942 8.942 8.089 0.853 RESID 165 (A): N 126.629 126.629 121.737 4.892 RESID 165 (A): HA 5.470 5.470 5.592 -0.122 RESID 165 (A): C 174.550 174.550 176.033 -1.483 RESID 165 (A): CA 49.481 49.481 51.300 -1.819 RESID 165 (A): CB 20.010 20.010 22.298 -2.288 RESID 165 (A): H 8.780 8.780 7.714 1.066 RESID 166 (S): N 117.524 117.524 118.680 -1.156 RESID 166 (S): HA 4.440 4.440 4.820 -0.380 RESID 166 (S): C 172.972 172.972 174.276 -1.304 RESID 166 (S): CA 56.699 56.699 56.264 0.435 RESID 166 (S): CB 66.218 66.218 66.194 0.024 RESID 166 (S): H 9.376 9.376 8.944 0.432 RESID 167 (G): N 108.113 108.113 109.782 -1.669 RESID 167 (G): C 173.509 173.509 173.309 0.200 RESID 167 (G): CA 45.163 45.163 46.108 -0.945 RESID 167 (G): H 8.279 8.279 8.696 -0.417 RESID 168 (N): N 123.082 123.082 119.413 3.669 RESID 168 (N): HA 4.488 4.488 4.927 -0.439 RESID 168 (N): C 177.496 177.496 175.076 2.420 RESID 168 (N): CA 52.716 52.716 51.264 1.452 RESID 168 (N): CB 39.785 39.785 41.100 -1.315 RESID 168 (N): H 8.530 8.530 7.879 0.651 RESID 169 (V): N 125.917 125.917 125.145 0.772 RESID 169 (V): HA 3.681 3.681 3.877 -0.196 RESID 169 (V): C 175.643 175.643 177.175 -1.532 RESID 169 (V): CA 64.759 64.759 65.240 -0.481 RESID 169 (V): CB 31.835 31.835 32.233 -0.397 RESID 169 (V): H 8.959 8.959 8.651 0.308 RESID 170 (N): N 118.750 118.750 117.230 1.520 RESID 170 (N): HA 4.521 4.521 4.300 0.221 RESID 170 (N): C 175.588 175.588 173.483 2.105 RESID 170 (N): CA 54.993 54.993 55.178 -0.185 RESID 170 (N): CB 38.803 38.803 38.713 0.090 RESID 170 (N): H 8.553 8.553 8.488 0.065 RESID 171 (A): N 120.265 120.265 119.640 0.625 RESID 171 (A): HA 4.722 4.722 4.436 0.286 RESID 171 (A): C 172.344 172.344 174.389 -2.045 RESID 171 (A): CA 51.087 51.087 49.616 1.471 RESID 171 (A): CB 18.119 18.119 19.986 -1.867 RESID 171 (A): H 7.726 7.726 7.112 0.614 RESID 172 (P): HA 4.671 4.671 5.105 -0.434 RESID 172 (P): C 175.260 175.260 176.093 -0.833 RESID 172 (P): CA 63.708 63.708 61.716 1.992 RESID 172 (P): CB 32.842 32.842 33.623 -0.781 RESID 173 (T): N 115.724 115.724 116.525 -0.801 RESID 173 (T): HA 4.610 4.610 4.487 0.123 RESID 173 (T): C 173.912 173.912 174.012 -0.100 RESID 173 (T): CA 61.959 61.959 62.939 -0.980 RESID 173 (T): CB 70.177 70.177 69.278 0.899 RESID 173 (T): H 8.795 8.795 8.937 -0.142 RESID 174 (L): N 129.818 129.818 131.089 -1.271 RESID 174 (L): HA 5.173 5.173 5.241 -0.068 RESID 174 (L): C 174.373 174.373 175.376 -1.003 RESID 174 (L): CA 53.342 53.342 53.833 -0.491 RESID 174 (L): CB 44.696 44.696 42.583 2.113 RESID 174 (L): H 9.348 9.348 9.251 0.097 RESID 175 (Q): N 124.824 124.824 128.125 -3.301 RESID 175 (Q): HA 5.249 5.249 4.691 0.558 RESID 175 (Q): C 175.058 175.058 175.060 -0.002 RESID 175 (Q): CA 54.216 54.216 55.630 -1.414 RESID 175 (Q): CB 32.040 32.040 29.305 2.735 RESID 175 (Q): H 9.125 9.125 8.844 0.281 RESID 176 (M): N 121.856 121.856 123.289 -1.433 RESID 176 (M): HA 5.566 5.566 5.618 -0.052 RESID 176 (M): C 175.098 175.098 175.473 -0.375 RESID 176 (M): CA 54.701 54.701 54.109 0.592 RESID 176 (M): CB 38.939 38.939 37.599 1.340 RESID 176 (M): H 8.568 8.568 9.009 -0.441 RESID 177 (Q): N 118.183 118.183 120.368 -2.185 RESID 177 (Q): HA 5.036 5.036 4.656 0.380 RESID 177 (Q): C 173.115 173.115 173.277 -0.162 RESID 177 (Q): CA 55.541 55.541 56.116 -0.575 RESID 177 (Q): CB 33.539 33.539 32.639 0.900 RESID 177 (Q): H 9.143 9.143 9.014 0.129 RESID 178 (L): N 125.893 125.893 129.802 -3.909 RESID 178 (L): HA 5.226 5.226 5.342 -0.116 RESID 178 (L): C 173.835 173.835 174.893 -1.058 RESID 178 (L): CA 53.629 53.629 53.893 -0.264 RESID 178 (L): CB 45.966 45.966 44.156 1.810 RESID 178 (L): H 9.370 9.370 9.562 -0.192 RESID 179 (M): N 128.662 128.662 126.724 1.938 RESID 179 (M): HA 5.302 5.302 5.341 -0.039 RESID 179 (M): C 175.640 175.640 174.773 0.867 RESID 179 (M): CA 54.025 54.025 54.406 -0.381 RESID 179 (M): CB 37.724 37.724 34.754 2.970 RESID 179 (M): H 9.795 9.795 8.576 1.219 RESID 180 (L): N 129.401 129.401 127.374 2.027 RESID 180 (L): HA 4.597 4.597 4.051 0.546 RESID 180 (L): C 176.629 176.629 176.078 0.551 RESID 180 (L): CA 54.600 54.600 55.380 -0.781 RESID 180 (L): CB 43.561 43.561 41.700 1.861 RESID 180 (L): H 9.019 9.019 9.002 0.017 RESID 181 (V): N 130.670 130.670 125.837 4.833 RESID 181 (V): HA 3.304 3.304 3.848 -0.544 RESID 181 (V): C 176.273 176.273 176.614 -0.341 RESID 181 (V): CA 66.944 66.944 64.214 2.730 RESID 181 (V): CB 31.684 31.684 32.259 -0.575 RESID 181 (V): H 7.959 7.959 8.019 -0.060 RESID 182 (Q): N 115.912 115.912 118.141 -2.229 RESID 182 (Q): HA 3.982 3.982 3.978 0.004 RESID 182 (Q): C 176.209 176.209 176.913 -0.704 RESID 182 (Q): CA 58.952 58.952 58.188 0.764 RESID 182 (Q): CB 29.156 29.156 28.720 0.436 RESID 182 (Q): H 8.373 8.373 8.061 0.312 RESID 183 (T): N 100.063 100.063 104.917 -4.854 RESID 183 (T): HA 4.585 4.585 4.422 0.163 RESID 183 (T): C 176.095 176.095 175.125 0.970 RESID 183 (T): CA 60.321 60.321 61.684 -1.363 RESID 183 (T): CB 71.074 71.074 70.185 0.889 RESID 183 (T): H 6.533 6.533 7.335 -0.802 RESID 184 (G): N 111.971 111.971 112.033 -0.062 RESID 184 (G): C 173.110 173.110 173.122 -0.012 RESID 184 (G): CA 45.914 45.914 45.114 0.800 RESID 184 (G): H 8.490 8.490 8.180 0.310 RESID 185 (E): N 118.233 118.233 118.037 0.196 RESID 185 (E): HA 4.320 4.320 4.663 -0.343 RESID 185 (E): C 175.662 175.662 175.320 0.342 RESID 185 (E): CA 55.482 55.482 54.019 1.463 RESID 185 (E): CB 31.430 31.430 31.867 -0.437 RESID 185 (E): H 7.600 7.600 7.683 -0.083 RESID 186 (I): N 123.086 123.086 122.208 0.878 RESID 186 (I): HA 4.561 4.561 4.462 0.099 RESID 186 (I): C 177.050 177.050 176.692 0.358 RESID 186 (I): CA 59.694 59.694 59.884 -0.190 RESID 186 (I): CB 35.584 35.584 36.717 -1.133 RESID 186 (I): H 8.821 8.821 8.657 0.164 RESID 187 (I): N 123.581 123.581 124.043 -0.462 RESID 187 (I): HA 4.559 4.559 4.527 0.032 RESID 187 (I): C 175.495 175.495 174.603 0.892 RESID 187 (I): CA 60.955 60.955 62.035 -1.080 RESID 187 (I): CB 39.334 39.334 39.876 -0.542 RESID 187 (I): H 8.785 8.785 9.078 -0.293 RESID 188 (W): N 121.352 121.352 121.302 0.050 RESID 188 (W): HA 4.532 4.532 5.036 -0.504 RESID 188 (W): C 173.125 173.125 174.189 -1.064 RESID 188 (W): CA 59.075 59.075 56.754 2.321 RESID 188 (W): CB 31.348 31.348 33.117 -1.768 RESID 188 (W): H 7.691 7.691 7.830 -0.139 RESID 189 (S): N 121.263 121.263 117.146 4.117 RESID 189 (S): HA 4.536 4.536 3.910 0.626 RESID 189 (S): C 171.152 171.152 171.695 -0.543 RESID 189 (S): CA 56.768 56.768 55.979 0.789 RESID 189 (S): CB 65.792 65.792 66.441 -0.649 RESID 189 (S): H 6.981 6.981 7.485 -0.504 RESID 190 (G): N 107.507 107.507 105.684 1.823 RESID 190 (G): C 171.156 171.156 171.900 -0.744 RESID 190 (G): CA 45.040 45.040 45.176 -0.136 RESID 190 (G): H 7.815 7.815 8.325 -0.510 RESID 191 (K): N 119.422 119.422 118.344 1.078 RESID 191 (K): HA 5.649 5.649 5.526 0.123 RESID 191 (K): C 175.758 175.758 175.088 0.670 RESID 191 (K): CA 54.875 54.875 55.124 -0.249 RESID 191 (K): CB 36.761 36.761 36.241 0.520 RESID 191 (K): H 8.293 8.293 8.323 -0.030 RESID 192 (G): N 110.603 110.603 107.000 3.603 RESID 192 (G): C 171.192 171.192 172.873 -1.681 RESID 192 (G): CA 45.379 45.379 45.618 -0.239 RESID 192 (G): H 8.914 8.914 8.517 0.397 RESID 193 (A): N 125.444 125.444 129.797 -4.353 RESID 193 (A): HA 4.685 4.685 5.040 -0.355 RESID 193 (A): C 176.861 176.861 177.554 -0.693 RESID 193 (A): CA 52.205 52.205 51.907 0.298 RESID 193 (A): CB 20.243 20.243 19.455 0.788 RESID 193 (A): H 8.360 8.360 8.517 -0.157 RESID 194 (V): N 122.659 122.659 122.017 0.642 RESID 194 (V): HA 4.220 4.220 4.285 -0.065 RESID 194 (V): C 175.385 175.385 174.336 1.049 RESID 194 (V): CA 61.252 61.252 59.998 1.254 RESID 194 (V): CB 32.846 32.846 34.247 -1.401 RESID 194 (V): H 8.279 8.279 8.640 -0.361 RESID 195 (S): N 122.496 122.496 117.282 5.214 RESID 195 (S): HA 4.769 4.769 4.448 0.321 RESID 195 (S): C 174.298 174.298 173.046 1.252 RESID 195 (S): CA 57.364 57.364 56.616 0.748 RESID 195 (S): CB 64.988 64.988 64.374 0.614 RESID 195 (S): H 9.140 9.140 7.820 1.320 RESID 196 (Q): N 122.315 122.315 120.881 1.434 RESID 196 (Q): HA 4.530 4.530 4.143 0.387 RESID 196 (Q): C 175.370 175.370 174.954 0.416 RESID 196 (Q): CA 56.084 56.084 54.861 1.223 RESID 196 (Q): CB 30.901 30.901 30.168 0.733 RESID 196 (Q): H 8.700 8.700 8.382 0.318 N HA C CA CB H RESID 4 (M): -5.784 0.007 -0.638 0.945 1.457 -0.475 RESID 5 (V): -1.055 0.320 1.998 -1.640 0.922 -0.394 RESID 6 (G): 7.487 ----- 0.927 0.763 ----- 0.776 RESID 7 (Q): -2.858 ----- -0.619 -0.112 0.413 -0.105 RESID 8 (R): 1.086 0.197 0.888 -1.182 3.060 -0.189 RESID 9 (E): 4.324 ----- -0.567 -0.700 -1.111 0.345 RESID 12 (P): ----- -0.084 0.108 0.536 -0.211 ----- RESID 13 (V): 0.573 0.004 -0.080 0.428 0.090 0.100 RESID 14 (E): 0.235 0.076 -0.198 -0.527 1.704 -0.188 RESID 15 (E): ----- -0.028 -0.886 0.426 -1.126 ----- RESID 16 (V): 1.565 0.153 0.256 -1.494 0.588 -0.148 RESID 17 (K): -2.273 -0.055 -0.529 0.219 -0.248 0.104 RESID 23 (P): ----- -0.004 0.635 -0.204 -0.245 ----- RESID 24 (A): -1.513 -0.105 0.500 0.575 -0.543 0.275 RESID 25 (E): -1.549 0.079 -1.775 -0.562 -0.880 0.139 RESID 29 (P): ----- 0.115 ----- -1.339 0.235 ----- RESID 30 (V): 10.331 ----- ----- 1.577 -1.041 0.721 RESID 31 (P): ----- ----- 0.356 ----- ----- ----- RESID 32 (T): 8.483 -0.224 0.561 1.179 -1.106 0.694 RESID 33 (V): 1.896 ----- -1.084 -3.436 1.752 -0.502 RESID 34 (P): ----- -0.029 1.055 0.054 0.110 ----- RESID 35 (S): 0.338 -0.160 -0.782 0.344 0.054 0.011 RESID 36 (V): 1.749 ----- -0.441 -0.645 0.624 -0.142 RESID 37 (P): ----- 0.131 -0.217 -1.325 0.249 ----- RESID 38 (T): 0.384 -0.222 0.545 0.116 -0.186 0.457 RESID 39 (I): -3.697 -0.065 -0.888 -0.592 0.484 -0.588 RESID 43 (P): ----- -0.034 -0.206 0.505 0.093 ----- RESID 44 (G): -3.311 ----- -0.557 0.243 ----- -0.025 RESID 45 (P): ----- -0.177 -0.386 0.320 -0.041 ----- RESID 46 (I): -2.968 0.155 -0.959 -2.045 0.360 -0.190 RESID 47 (E): 3.192 -0.000 0.049 -0.711 1.487 0.081 RESID 48 (H): -3.728 0.045 -0.452 -0.964 -2.219 0.448 RESID 49 (E): 2.866 -0.263 0.848 0.769 -2.210 0.211 RESID 50 (D): 1.222 -0.127 1.221 -0.564 -0.249 -0.030 RESID 51 (Q): 3.465 ----- 2.012 0.715 -2.100 0.836 RESID 52 (T): 1.477 -0.207 -1.182 0.173 0.971 -0.145 RESID 53 (A): -0.512 0.537 -1.339 -2.055 1.091 -0.736 RESID 57 (P): ----- -0.168 0.767 0.668 -0.512 ----- RESID 58 (H): 2.484 -0.202 -1.107 -0.189 -1.585 0.294 RESID 59 (I): 1.767 -0.128 -1.119 -0.026 0.152 -0.248 RESID 60 (R): 2.654 -0.057 -0.658 -1.518 0.411 -0.289 RESID 61 (H): 3.168 -0.621 -0.724 -0.830 -1.932 0.090 RESID 62 (Y): -3.037 -0.101 0.567 2.861 -1.788 -0.932 RESID 63 (D): -1.391 0.349 0.937 -1.297 -0.926 0.383 RESID 64 (W): -0.703 0.173 1.091 -0.990 0.690 -0.339 RESID 65 (N): 0.572 -0.216 -0.330 1.720 1.582 0.539 RESID 66 (G): -0.354 ----- 0.964 1.320 ----- 0.409 RESID 67 (A): -3.798 0.120 0.634 -0.070 1.001 -0.803 RESID 68 (M): -3.916 -0.032 -0.702 -0.176 0.531 0.012 RESID 69 (Q): 0.092 -0.053 -0.878 0.881 -1.039 0.722 RESID 70 (P): ----- 0.077 1.043 -0.032 -0.165 ----- RESID 71 (M): -1.034 -0.242 -1.183 0.854 1.014 -1.241 RESID 72 (V): -2.230 -0.072 -1.040 0.331 0.118 -0.560 RESID 73 (S): -1.774 -0.088 1.594 0.817 -0.354 -0.480 RESID 74 (K): 2.212 -0.171 -0.290 0.625 -0.236 0.237 RESID 75 (M): 2.650 -0.628 -0.019 0.926 0.773 -0.196 RESID 76 (L): -2.672 -0.547 0.532 1.911 -0.348 0.115 RESID 77 (G): -1.899 ----- 0.196 0.067 ----- -0.134 RESID 78 (A): 1.086 -0.326 0.631 1.077 -1.796 0.172 RESID 79 (D): 0.358 -0.279 1.318 0.317 -0.545 -0.177 RESID 80 (G): -0.630 ----- 1.096 0.489 ----- 0.293 RESID 81 (V): 1.747 -0.905 0.805 2.464 -1.513 0.080 RESID 82 (T): 2.711 -0.157 1.152 -0.228 -1.287 -0.097 RESID 83 (A): 2.520 0.139 -0.258 0.124 0.157 0.067 RESID 84 (G): -2.006 ----- 0.899 0.646 ----- -0.379 RESID 85 (S): -0.693 0.298 -1.677 1.704 -0.020 -0.040 RESID 86 (V): 0.757 0.585 1.669 1.215 -0.170 1.175 RESID 87 (L): -0.252 0.277 -0.367 0.892 4.458 0.251 RESID 88 (L): -1.604 0.085 -1.770 0.191 2.655 0.243 RESID 89 (V): 5.551 -0.034 -0.367 0.720 -0.236 1.010 RESID 90 (D): -0.026 0.057 -0.665 0.054 -0.621 -0.800 RESID 91 (S): 0.577 -0.020 -1.083 -0.997 0.258 -0.611 RESID 92 (V): -2.440 -0.105 0.364 -1.534 -0.480 -1.135 RESID 93 (N): 3.488 0.028 0.834 -0.036 -0.038 -0.257 RESID 94 (N): 3.244 -0.070 -0.895 0.773 -0.831 0.330 RESID 95 (R): 4.314 0.083 0.073 -0.787 -1.525 0.251 RESID 96 (T): -5.148 0.734 -0.176 -1.085 1.397 0.257 RESID 97 (N): -2.951 0.116 0.638 -0.816 -1.565 -0.372 RESID 98 (G): 1.438 ----- -0.405 1.444 ----- 0.689 RESID 99 (S): 0.858 -0.954 -1.004 1.846 -0.892 0.320 RESID 100 (L): 2.116 -0.315 -1.095 0.898 -0.154 -0.998 RESID 101 (N): 0.634 0.066 -0.294 0.055 -1.149 0.425 RESID 102 (A): 3.132 -0.145 1.030 0.097 -0.444 0.106 RESID 103 (A): 3.732 0.238 1.627 1.194 -0.816 0.680 RESID 104 (E): -0.922 0.115 1.258 -0.655 0.604 -0.861 RESID 105 (A): 1.290 -0.294 -1.197 0.499 -1.385 -0.578 RESID 106 (T): -0.241 -0.340 -0.600 0.258 0.484 -0.022 RESID 107 (E): -0.770 -0.010 -0.229 -0.419 -0.075 0.105 RESID 108 (T): -1.539 -0.104 -0.725 0.976 -0.438 -0.052 RESID 109 (L): 2.860 0.154 -0.846 -0.237 -0.073 -0.764 RESID 110 (R): -0.458 -0.155 -0.208 1.016 0.393 0.545 RESID 111 (N): -0.940 -0.079 0.099 0.266 -0.489 0.269 RESID 112 (A): -0.640 0.063 0.177 -0.374 -1.271 -0.094 RESID 113 (L): -1.028 -0.015 -1.779 -1.170 3.015 -0.858 RESID 114 (A): 0.644 0.250 0.392 -0.495 0.316 0.097 RESID 115 (N): 0.554 0.035 -0.293 -0.313 -0.013 0.225 RESID 116 (N): 1.508 -0.197 -0.041 1.616 0.439 0.683 RESID 117 (G): -1.126 ----- -0.595 -0.202 ----- 0.456 RESID 118 (K): 1.310 -0.337 0.377 2.150 -0.617 -0.272 RESID 119 (F): -4.210 -0.564 1.633 0.800 -0.420 0.701 RESID 120 (T): 0.741 -0.301 0.036 0.448 0.396 -0.351 RESID 121 (L): -1.241 0.226 1.459 0.338 -0.964 0.358 RESID 122 (V): 2.940 -0.410 2.046 2.639 -1.102 0.037 RESID 123 (S): 6.128 -0.193 -0.897 0.940 1.303 0.909 RESID 124 (A): 0.027 -0.007 1.440 -0.136 -0.008 0.275 RESID 125 (Q): 0.987 0.105 0.698 0.556 0.027 -0.326 RESID 126 (Q): 3.164 -0.275 1.298 0.748 -0.783 0.231 RESID 127 (L): -2.499 -0.012 -0.270 -0.929 -0.409 -0.550 RESID 128 (S): -0.032 ----- 0.629 0.711 -0.310 0.844 RESID 129 (M): -0.483 0.200 -0.230 0.010 0.513 0.100 RESID 130 (A): 0.726 0.286 0.399 -0.343 1.316 -0.771 RESID 131 (K): -2.639 -0.142 -1.167 1.176 0.431 -0.024 RESID 132 (Q): 0.065 0.031 1.016 0.564 -0.023 -0.002 RESID 133 (Q): 2.152 0.036 -0.713 0.083 -0.404 -0.164 RESID 134 (L): 1.009 0.072 -1.228 -1.341 -0.226 -0.330 RESID 135 (G): 2.489 ----- -0.345 1.070 ----- -0.193 RESID 136 (L): -1.289 0.115 0.343 -1.284 0.034 -0.001 RESID 137 (S): 5.118 -0.124 0.861 0.103 -1.062 0.298 RESID 138 (P): ----- -0.084 0.781 0.627 0.063 ----- RESID 139 (Q): -1.017 0.005 -0.070 -0.667 -0.812 0.211 RESID 140 (D): 1.878 0.188 0.024 -1.221 0.318 -0.266 RESID 141 (S): 6.356 0.338 -1.345 -1.935 1.653 0.848 RESID 142 (L): 0.568 -0.041 -0.433 -0.834 -0.855 0.516 RESID 143 (G): 0.809 ----- 0.557 0.104 ----- -0.464 RESID 144 (T): -0.468 -0.195 1.275 1.567 -1.147 0.131 RESID 145 (R): 0.039 -0.171 -1.275 0.463 0.167 -0.155 RESID 146 (S): -1.167 -0.150 1.215 -0.399 -0.300 -0.293 RESID 147 (K): 0.752 0.065 -0.841 -0.349 -0.058 -0.462 RESID 148 (A): -1.659 -0.179 0.163 0.531 0.797 -0.214 RESID 149 (I): -2.719 -0.069 -0.593 -0.592 -0.176 -0.458 RESID 150 (G): -1.256 ----- 0.952 -0.015 ----- -0.847 RESID 151 (I): -0.447 -0.006 -0.518 0.199 -0.598 0.599 RESID 152 (A): -1.036 -0.082 0.163 -0.320 1.026 -0.141 RESID 153 (R): 0.941 -0.076 1.000 0.995 -0.482 0.328 RESID 154 (N): 2.791 -0.125 0.813 1.740 0.825 -0.383 RESID 155 (V): -7.165 0.324 -1.040 -1.509 -0.888 0.107 RESID 156 (G): 1.621 ----- 1.286 0.747 ----- -0.273 RESID 157 (A): -1.100 -0.526 0.739 1.076 -1.548 0.202 RESID 158 (H): 2.721 -0.437 0.012 -1.651 -0.675 -0.394 RESID 159 (Y): 0.148 0.944 0.043 -1.780 2.110 -0.149 RESID 160 (V): 2.133 -0.083 -1.107 -0.006 -1.078 -0.156 RESID 161 (L): -0.938 0.198 -0.008 -0.392 2.431 -0.272 RESID 162 (Y): 0.530 0.046 0.253 -1.764 2.272 -0.226 RESID 163 (S): -1.980 0.209 0.240 2.290 2.192 0.344 RESID 164 (S): -1.368 0.196 -0.385 -0.910 0.188 0.853 RESID 165 (A): 4.892 -0.122 -1.483 -1.819 -2.288 1.066 RESID 166 (S): -1.156 -0.380 -1.304 0.435 0.024 0.432 RESID 167 (G): -1.669 ----- 0.200 -0.945 ----- -0.417 RESID 168 (N): 3.669 -0.439 2.420 1.452 -1.315 0.651 RESID 169 (V): 0.772 -0.196 -1.532 -0.481 -0.397 0.308 RESID 170 (N): 1.520 0.221 2.105 -0.185 0.090 0.065 RESID 171 (A): 0.625 0.286 -2.045 1.471 -1.867 0.614 RESID 172 (P): ----- -0.434 -0.833 1.992 -0.781 ----- RESID 173 (T): -0.801 0.123 -0.100 -0.980 0.899 -0.142 RESID 174 (L): -1.271 -0.068 -1.003 -0.491 2.113 0.097 RESID 175 (Q): -3.301 0.558 -0.002 -1.414 2.735 0.281 RESID 176 (M): -1.433 -0.052 -0.375 0.592 1.340 -0.441 RESID 177 (Q): -2.185 0.380 -0.162 -0.575 0.900 0.129 RESID 178 (L): -3.909 -0.116 -1.058 -0.264 1.810 -0.192 RESID 179 (M): 1.938 -0.039 0.867 -0.381 2.970 1.219 RESID 180 (L): 2.027 0.546 0.551 -0.781 1.861 0.017 RESID 181 (V): 4.833 -0.544 -0.341 2.730 -0.575 -0.060 RESID 182 (Q): -2.229 0.004 -0.704 0.764 0.436 0.312 RESID 183 (T): -4.854 0.163 0.970 -1.363 0.889 -0.802 RESID 184 (G): -0.062 ----- -0.012 0.800 ----- 0.310 RESID 185 (E): 0.196 -0.343 0.342 1.463 -0.437 -0.083 RESID 186 (I): 0.878 0.099 0.358 -0.190 -1.133 0.164 RESID 187 (I): -0.462 0.032 0.892 -1.080 -0.542 -0.293 RESID 188 (W): 0.050 -0.504 -1.064 2.321 -1.768 -0.139 RESID 189 (S): 4.117 0.626 -0.543 0.789 -0.649 -0.504 RESID 190 (G): 1.823 ----- -0.744 -0.136 ----- -0.510 RESID 191 (K): 1.078 0.123 0.670 -0.249 0.520 -0.030 RESID 192 (G): 3.603 ----- -1.681 -0.239 ----- 0.397 RESID 193 (A): -4.353 -0.355 -0.693 0.298 0.788 -0.157 RESID 194 (V): 0.642 -0.065 1.049 1.254 -1.401 -0.361 RESID 195 (S): 5.214 0.321 1.252 0.748 0.614 1.320 RESID 196 (Q): 1.434 0.387 0.416 1.223 0.733 0.318 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 164 Average Difference: -0.372 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 186 Average Difference: 0.001 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 176 Average Difference: -0.006 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 177 Average Difference: -0.112 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 161 Average Difference: -0.022 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 164 Average Difference: -0.017 +/- 0.479 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.722 -0.048 RESID 3 (H): C 173.984 173.984 176.212 -2.228 RESID 3 (H): CA 55.399 55.399 56.978 -1.579 RESID 3 (H): CB 29.078 29.078 30.938 -1.860 RESID 4 (M): N 122.806 122.806 115.087 7.719 RESID 4 (M): HA 4.485 4.485 4.099 0.386 RESID 4 (M): C 175.849 175.849 175.171 0.678 RESID 4 (M): CA 55.353 55.353 56.868 -1.516 RESID 4 (M): CB 33.158 33.158 30.594 2.564 RESID 4 (M): H 8.424 8.424 9.386 -0.962 RESID 5 (V): N 122.038 122.038 118.570 3.468 RESID 5 (V): HA 4.075 4.075 4.210 -0.135 RESID 5 (V): C 176.576 176.576 174.804 1.772 RESID 5 (V): CA 62.630 62.630 61.541 1.089 RESID 5 (V): CB 32.769 32.769 33.635 -0.866 RESID 5 (V): H 8.226 8.226 8.206 0.020 RESID 6 (G): N 112.836 112.836 106.802 6.034 RESID 6 (G): C 173.893 173.893 172.872 1.021 RESID 6 (G): CA 45.246 45.246 44.881 0.365 RESID 6 (G): H 8.502 8.502 7.964 0.538 RESID 7 (Q): N 119.793 119.793 119.121 0.672 RESID 7 (Q): C 175.757 175.757 174.853 0.904 RESID 7 (Q): CA 55.645 55.645 56.248 -0.604 RESID 7 (Q): CB 29.790 29.790 28.400 1.390 RESID 7 (Q): H 8.116 8.116 8.414 -0.298 RESID 8 (R): N 122.587 122.587 117.682 4.905 RESID 8 (R): HA 4.313 4.313 4.176 0.137 RESID 8 (R): C 175.932 175.932 174.828 1.104 RESID 8 (R): CA 56.069 56.069 56.907 -0.839 RESID 8 (R): CB 30.942 30.942 28.565 2.377 RESID 8 (R): H 8.398 8.398 8.705 -0.307 RESID 9 (E): N 123.302 123.302 117.045 6.257 RESID 9 (E): C 174.195 174.195 173.582 0.613 RESID 9 (E): CA 54.026 54.026 54.454 -0.428 RESID 9 (E): CB 29.231 29.231 30.308 -1.077 RESID 9 (E): H 8.391 8.391 7.955 0.436 RESID 12 (P): HA 4.419 4.419 4.542 -0.123 RESID 12 (P): C 176.901 176.901 176.320 0.581 RESID 12 (P): CA 63.035 63.035 62.216 0.819 RESID 12 (P): CB 32.013 32.013 32.268 -0.255 RESID 13 (V): N 120.126 120.126 117.320 2.806 RESID 13 (V): HA 4.045 4.045 3.977 0.068 RESID 13 (V): C 176.109 176.109 176.882 -0.773 RESID 13 (V): CA 62.376 62.376 62.457 -0.081 RESID 13 (V): CB 32.756 32.756 31.910 0.846 RESID 13 (V): H 8.122 8.122 8.195 -0.073 RESID 14 (E): N 124.120 124.120 122.508 1.612 RESID 14 (E): HA 4.318 4.318 4.432 -0.114 RESID 14 (E): C 175.866 175.866 175.504 0.362 RESID 14 (E): CA 55.975 55.975 56.117 -0.142 RESID 14 (E): CB 29.928 29.928 27.210 2.718 RESID 14 (E): H 8.363 8.363 8.616 -0.253 RESID 15 (E): HA 4.306 4.306 4.473 -0.167 RESID 15 (E): C 175.899 175.899 175.757 0.142 RESID 15 (E): CA 56.101 56.101 55.697 0.404 RESID 15 (E): CB 29.999 29.999 31.294 -1.295 RESID 16 (V): N 122.468 122.468 122.221 0.247 RESID 16 (V): HA 4.057 4.057 3.958 0.099 RESID 16 (V): C 175.740 175.740 176.265 -0.525 RESID 16 (V): CA 62.320 62.320 63.422 -1.102 RESID 16 (V): CB 32.687 32.687 32.329 0.358 RESID 16 (V): H 8.176 8.176 8.457 -0.281 RESID 17 (K): N 126.968 126.968 129.395 -2.427 RESID 17 (K): HA 4.597 4.597 4.456 0.141 RESID 17 (K): C 174.199 174.199 174.784 -0.585 RESID 17 (K): CA 53.895 53.895 54.590 -0.695 RESID 17 (K): CB 32.620 32.620 32.493 0.127 RESID 17 (K): H 8.369 8.369 8.259 0.110 RESID 23 (P): HA 4.382 4.382 4.359 0.023 RESID 23 (P): C 176.407 176.407 175.913 0.494 RESID 23 (P): CA 63.038 63.038 62.847 0.191 RESID 23 (P): CB 32.117 32.117 32.355 -0.237 RESID 24 (A): N 124.440 124.440 126.235 -1.795 RESID 24 (A): HA 4.278 4.278 4.620 -0.342 RESID 24 (A): C 177.471 177.471 176.361 1.110 RESID 24 (A): CA 52.324 52.324 51.890 0.434 RESID 24 (A): CB 19.340 19.340 19.290 0.050 RESID 24 (A): H 8.345 8.345 8.339 0.006 RESID 25 (E): N 120.662 120.662 122.453 -1.791 RESID 25 (E): HA 4.612 4.612 4.556 0.056 RESID 25 (E): C 174.313 174.313 174.826 -0.513 RESID 25 (E): CA 53.742 53.742 54.240 -0.498 RESID 25 (E): CB 29.088 29.088 30.367 -1.280 RESID 25 (E): H 8.219 8.219 8.205 0.014 RESID 29 (P): HA 4.419 4.419 4.422 -0.003 RESID 29 (P): CA 62.995 62.995 62.840 0.155 RESID 29 (P): CB 32.062 32.062 32.161 -0.099 RESID 30 (V): N 121.551 121.551 120.924 0.627 RESID 30 (V): CA 59.806 59.806 62.861 -3.055 RESID 30 (V): CB 32.511 32.511 30.459 2.052 RESID 30 (V): H 8.161 8.161 8.637 -0.476 RESID 31 (P): C 176.894 176.894 176.396 0.498 RESID 32 (T): N 115.226 115.226 112.440 2.786 RESID 32 (T): HA 4.276 4.276 4.469 -0.193 RESID 32 (T): C 174.345 174.345 173.492 0.853 RESID 32 (T): CA 61.925 61.925 60.950 0.975 RESID 32 (T): CB 69.930 69.930 70.305 -0.375 RESID 32 (T): H 8.184 8.184 7.603 0.581 RESID 33 (V): N 123.624 123.624 123.079 0.545 RESID 33 (V): C 174.291 174.291 173.591 0.700 RESID 33 (V): CA 59.600 59.600 60.135 -0.535 RESID 33 (V): CB 32.697 32.697 32.858 -0.162 RESID 33 (V): H 8.097 8.097 8.293 -0.196 RESID 34 (P): HA 4.425 4.425 4.677 -0.252 RESID 34 (P): C 176.745 176.745 175.570 1.175 RESID 34 (P): CA 63.203 63.203 63.177 0.026 RESID 34 (P): CB 32.217 32.217 32.229 -0.012 RESID 35 (S): N 116.407 116.407 116.408 -0.001 RESID 35 (S): HA 4.427 4.427 4.558 -0.131 RESID 35 (S): C 174.178 174.178 172.859 1.319 RESID 35 (S): CA 58.196 58.196 58.011 0.185 RESID 35 (S): CB 63.911 63.911 65.106 -1.195 RESID 35 (S): H 8.316 8.316 8.154 0.162 RESID 36 (V): N 122.591 122.591 123.314 -0.723 RESID 36 (V): C 174.385 174.385 174.504 -0.119 RESID 36 (V): CA 59.656 59.656 62.196 -2.540 RESID 36 (V): CB 32.719 32.719 31.704 1.015 RESID 36 (V): H 8.047 8.047 8.498 -0.451 RESID 37 (P): HA 4.421 4.421 4.464 -0.043 RESID 37 (P): C 176.894 176.894 177.355 -0.461 RESID 37 (P): CA 63.203 63.203 63.997 -0.794 RESID 37 (P): CB 32.217 32.217 31.991 0.226 RESID 38 (T): N 115.193 115.193 113.161 2.032 RESID 38 (T): HA 4.273 4.273 4.405 -0.132 RESID 38 (T): C 174.267 174.267 173.430 0.837 RESID 38 (T): CA 61.924 61.924 61.300 0.624 RESID 38 (T): CB 69.928 69.928 69.713 0.215 RESID 38 (T): H 8.185 8.185 7.811 0.374 RESID 39 (I): N 124.643 124.643 125.313 -0.670 RESID 39 (I): HA 4.488 4.488 4.365 0.123 RESID 39 (I): C 174.378 174.378 174.983 -0.605 RESID 39 (I): CA 58.549 58.549 58.949 -0.400 RESID 39 (I): CB 38.787 38.787 38.456 0.331 RESID 39 (I): H 8.105 8.105 8.215 -0.110 RESID 43 (P): HA 4.436 4.436 4.493 -0.057 RESID 43 (P): C 177.013 177.013 176.084 0.929 RESID 43 (P): CA 63.271 63.271 62.748 0.523 RESID 43 (P): CB 32.178 32.178 32.540 -0.362 RESID 44 (G): N 109.111 109.111 107.785 1.326 RESID 44 (G): C 171.702 171.702 172.462 -0.760 RESID 44 (G): CA 44.517 44.517 44.293 0.224 RESID 44 (G): H 8.193 8.193 8.386 -0.193 RESID 45 (P): HA 4.424 4.424 4.581 -0.157 RESID 45 (P): C 176.988 176.988 177.000 -0.012 RESID 45 (P): CA 63.072 63.072 62.771 0.301 RESID 45 (P): CB 32.063 32.063 32.399 -0.336 RESID 46 (I): N 120.850 120.850 122.962 -2.112 RESID 46 (I): HA 4.097 4.097 3.937 0.160 RESID 46 (I): C 176.217 176.217 176.655 -0.438 RESID 46 (I): CA 61.129 61.129 62.830 -1.701 RESID 46 (I): CB 38.700 38.700 38.221 0.479 RESID 46 (I): H 8.165 8.165 8.366 -0.201 RESID 47 (E): N 124.520 124.520 121.454 3.066 RESID 47 (E): HA 4.288 4.288 4.151 0.137 RESID 47 (E): C 175.841 175.841 175.755 0.086 RESID 47 (E): CA 56.080 56.080 57.605 -1.525 RESID 47 (E): CB 29.777 29.777 28.170 1.607 RESID 47 (E): H 8.356 8.356 8.667 -0.311 RESID 48 (H): N 119.469 119.469 120.883 -1.414 RESID 48 (H): HA 4.673 4.673 5.037 -0.364 RESID 48 (H): C 174.208 174.208 174.012 0.196 RESID 48 (H): CA 55.247 55.247 54.693 0.554 RESID 48 (H): CB 29.080 29.080 31.855 -2.775 RESID 48 (H): H 8.490 8.490 8.158 0.332 RESID 49 (E): N 122.320 122.320 120.104 2.216 RESID 49 (E): HA 4.313 4.313 4.585 -0.272 RESID 49 (E): C 175.778 175.778 175.183 0.595 RESID 49 (E): CA 56.281 56.281 55.007 1.274 RESID 49 (E): CB 29.736 29.736 31.273 -1.537 RESID 49 (E): H 8.494 8.494 8.567 -0.073 RESID 50 (D): N 121.363 121.363 122.881 -1.518 RESID 50 (D): HA 4.598 4.598 4.849 -0.251 RESID 50 (D): C 176.075 176.075 175.982 0.093 RESID 50 (D): CA 54.220 54.220 53.842 0.378 RESID 50 (D): CB 40.686 40.686 40.046 0.640 RESID 50 (D): H 8.504 8.504 8.604 -0.100 RESID 51 (Q): N 120.912 120.912 121.465 -0.553 RESID 51 (Q): C 176.088 176.088 176.683 -0.595 RESID 51 (Q): CA 55.993 55.993 55.891 0.102 RESID 51 (Q): CB 29.448 29.448 29.350 0.098 RESID 51 (Q): H 8.378 8.378 7.802 0.576 RESID 52 (T): N 115.165 115.165 111.511 3.654 RESID 52 (T): HA 4.272 4.272 4.059 0.213 RESID 52 (T): C 173.951 173.951 173.554 0.397 RESID 52 (T): CA 61.933 61.933 62.567 -0.634 RESID 52 (T): CB 69.862 69.862 68.711 1.151 RESID 52 (T): H 8.185 8.185 8.247 -0.062 RESID 53 (A): N 127.799 127.799 125.325 2.474 RESID 53 (A): HA 4.571 4.571 4.646 -0.075 RESID 53 (A): C 174.813 174.813 175.501 -0.688 RESID 53 (A): CA 50.362 50.362 50.502 -0.140 RESID 53 (A): CB 18.247 18.247 19.107 -0.860 RESID 53 (A): H 8.164 8.164 8.226 -0.062 RESID 57 (P): HA 4.366 4.366 4.549 -0.183 RESID 57 (P): C 176.585 176.585 175.262 1.323 RESID 57 (P): CA 62.976 62.976 62.794 0.183 RESID 57 (P): CB 32.120 32.120 32.654 -0.534 RESID 58 (H): N 118.990 118.990 115.676 3.314 RESID 58 (H): HA 4.674 4.674 4.792 -0.118 RESID 58 (H): C 173.957 173.957 174.009 -0.052 RESID 58 (H): CA 55.075 55.075 55.052 0.023 RESID 58 (H): CB 29.079 29.079 31.298 -2.219 RESID 58 (H): H 8.486 8.486 8.267 0.219 RESID 59 (I): N 123.937 123.937 121.013 2.924 RESID 59 (I): HA 4.068 4.068 4.102 -0.034 RESID 59 (I): C 175.517 175.517 175.948 -0.431 RESID 59 (I): CA 60.640 60.640 60.080 0.560 RESID 59 (I): CB 38.691 38.691 38.773 -0.082 RESID 59 (I): H 8.187 8.187 8.340 -0.153 RESID 60 (R): N 125.434 125.434 121.794 3.640 RESID 60 (R): HA 4.205 4.205 4.060 0.145 RESID 60 (R): C 174.903 174.903 175.314 -0.411 RESID 60 (R): CA 55.609 55.609 56.176 -0.567 RESID 60 (R): CB 31.425 31.425 31.327 0.098 RESID 60 (R): H 8.303 8.303 8.410 -0.107 RESID 61 (H): N 119.416 119.416 115.967 3.449 RESID 61 (H): HA 4.872 4.872 5.048 -0.176 RESID 61 (H): C 173.552 173.552 174.149 -0.597 RESID 61 (H): CA 54.172 54.172 55.411 -1.239 RESID 61 (H): CB 30.510 30.510 33.119 -2.609 RESID 61 (H): H 8.535 8.535 8.477 0.058 RESID 62 (Y): N 120.068 120.068 120.631 -0.563 RESID 62 (Y): HA 4.477 4.477 4.620 -0.143 RESID 62 (Y): C 175.754 175.754 175.315 0.439 RESID 62 (Y): CA 57.322 57.322 55.078 2.244 RESID 62 (Y): CB 38.989 38.989 40.950 -1.961 RESID 62 (Y): H 8.689 8.689 8.971 -0.282 RESID 63 (D): N 121.402 121.402 122.915 -1.513 RESID 63 (D): HA 5.013 5.013 4.752 0.261 RESID 63 (D): C 177.664 177.664 176.677 0.987 RESID 63 (D): CA 51.243 51.243 52.861 -1.618 RESID 63 (D): CB 38.148 38.148 39.086 -0.938 RESID 63 (D): H 8.625 8.625 8.440 0.185 RESID 64 (W): N 124.289 124.289 125.314 -1.025 RESID 64 (W): HA 4.407 4.407 4.289 0.118 RESID 64 (W): C 179.011 179.011 177.867 1.144 RESID 64 (W): CA 60.455 60.455 61.143 -0.688 RESID 64 (W): CB 29.994 29.994 29.398 0.596 RESID 64 (W): H 7.801 7.801 8.405 -0.604 RESID 65 (N): N 117.954 117.954 117.452 0.502 RESID 65 (N): HA 4.211 4.211 4.454 -0.243 RESID 65 (N): C 177.015 177.015 177.405 -0.390 RESID 65 (N): CA 57.907 57.907 56.360 1.547 RESID 65 (N): CB 39.560 39.560 37.898 1.662 RESID 65 (N): H 9.399 9.399 8.936 0.463 RESID 66 (G): N 106.308 106.308 106.224 0.084 RESID 66 (G): C 175.349 175.349 174.156 1.193 RESID 66 (G): CA 47.020 47.020 45.563 1.456 RESID 66 (G): H 8.333 8.333 7.713 0.620 RESID 67 (A): N 119.330 119.330 123.177 -3.847 RESID 67 (A): HA 4.547 4.547 4.435 0.112 RESID 67 (A): C 179.562 179.562 178.928 0.634 RESID 67 (A): CA 53.422 53.422 53.465 -0.043 RESID 67 (A): CB 20.778 20.778 19.773 1.005 RESID 67 (A): H 7.123 7.123 7.895 -0.772 RESID 68 (M): N 114.685 114.685 118.504 -3.819 RESID 68 (M): HA 4.018 4.018 4.052 -0.034 RESID 68 (M): C 177.663 177.663 178.362 -0.699 RESID 68 (M): CA 59.740 59.740 59.959 -0.219 RESID 68 (M): CB 33.145 33.145 32.631 0.514 RESID 68 (M): H 8.717 8.717 8.776 -0.059 RESID 69 (Q): N 118.509 118.509 118.502 0.007 RESID 69 (Q): HA 4.032 4.032 4.070 -0.038 RESID 69 (Q): C 175.803 175.803 176.276 -0.473 RESID 69 (Q): CA 61.868 61.868 61.154 0.714 RESID 69 (Q): CB 25.159 25.159 26.127 -0.968 RESID 69 (Q): H 8.711 8.711 7.971 0.740 RESID 70 (P): HA 4.408 4.408 4.336 0.072 RESID 70 (P): C 179.663 179.663 178.471 1.192 RESID 70 (P): CA 65.622 65.622 65.631 -0.009 RESID 70 (P): CB 31.139 31.139 31.292 -0.153 RESID 71 (M): N 116.081 116.081 116.994 -0.913 RESID 71 (M): HA 4.158 4.158 4.415 -0.257 RESID 71 (M): C 177.129 177.129 178.136 -1.007 RESID 71 (M): CA 59.926 59.926 59.093 0.833 RESID 71 (M): CB 34.221 34.221 33.219 1.002 RESID 71 (M): H 6.676 6.676 7.935 -1.259 RESID 72 (V): N 118.411 118.411 120.645 -2.234 RESID 72 (V): HA 3.293 3.293 3.511 -0.218 RESID 72 (V): C 177.179 177.179 178.612 -1.433 RESID 72 (V): CA 66.777 66.777 65.811 0.966 RESID 72 (V): CB 31.349 31.349 30.259 1.090 RESID 72 (V): H 8.362 8.362 8.972 -0.610 RESID 73 (S): N 112.325 112.325 114.056 -1.731 RESID 73 (S): HA 4.007 4.007 4.128 -0.121 RESID 73 (S): C 177.098 177.098 176.079 1.019 RESID 73 (S): CA 62.030 62.030 61.529 0.501 RESID 73 (S): CB 62.717 62.717 62.985 -0.268 RESID 73 (S): H 7.751 7.751 8.242 -0.491 RESID 74 (K): N 120.769 120.769 119.391 1.378 RESID 74 (K): HA 4.012 4.012 4.234 -0.222 RESID 74 (K): C 178.827 178.827 179.181 -0.354 RESID 74 (K): CA 58.879 58.879 58.444 0.436 RESID 74 (K): CB 32.532 32.532 32.730 -0.198 RESID 74 (K): H 7.402 7.402 7.143 0.259 RESID 75 (M): N 122.438 122.438 119.843 2.595 RESID 75 (M): HA 1.930 1.930 2.484 -0.554 RESID 75 (M): C 177.036 177.036 177.077 -0.041 RESID 75 (M): CA 58.624 58.624 57.727 0.897 RESID 75 (M): CB 32.344 32.344 31.558 0.786 RESID 75 (M): H 7.737 7.737 7.904 -0.167 RESID 76 (L): N 114.339 114.339 117.348 -3.009 RESID 76 (L): HA 3.737 3.737 4.167 -0.430 RESID 76 (L): C 177.596 177.596 176.899 0.697 RESID 76 (L): CA 56.513 56.513 54.699 1.814 RESID 76 (L): CB 41.591 41.591 41.877 -0.286 RESID 76 (L): H 7.497 7.497 7.246 0.251 RESID 77 (G): N 104.177 104.177 105.395 -1.218 RESID 77 (G): C 174.095 174.095 173.891 0.204 RESID 77 (G): CA 44.540 44.540 44.506 0.034 RESID 77 (G): H 7.297 7.297 7.390 -0.093 RESID 78 (A): N 124.611 124.611 123.659 0.952 RESID 78 (A): HA 4.325 4.325 4.613 -0.288 RESID 78 (A): C 177.664 177.664 176.966 0.698 RESID 78 (A): CA 52.321 52.321 51.584 0.737 RESID 78 (A): CB 19.084 19.084 20.809 -1.725 RESID 78 (A): H 7.285 7.285 7.111 0.174 RESID 79 (D): N 121.546 121.546 120.771 0.775 RESID 79 (D): HA 4.427 4.427 4.618 -0.191 RESID 79 (D): C 177.171 177.171 176.042 1.129 RESID 79 (D): CA 55.605 55.605 55.847 -0.242 RESID 79 (D): CB 40.492 40.492 40.832 -0.340 RESID 79 (D): H 8.538 8.538 8.729 -0.191 RESID 80 (G): N 109.725 109.725 110.305 -0.580 RESID 80 (G): C 174.559 174.559 173.430 1.129 RESID 80 (G): CA 45.405 45.405 45.025 0.380 RESID 80 (G): H 8.610 8.610 8.270 0.341 RESID 81 (V): N 122.083 122.083 120.164 1.919 RESID 81 (V): HA 3.800 3.800 4.851 -1.051 RESID 81 (V): C 175.283 175.283 174.961 0.322 RESID 81 (V): CA 63.250 63.250 60.609 2.641 RESID 81 (V): CB 31.402 31.402 33.238 -1.836 RESID 81 (V): H 7.489 7.489 7.400 0.089 RESID 82 (T): N 122.356 122.356 121.849 0.507 RESID 82 (T): HA 4.396 4.396 4.560 -0.164 RESID 82 (T): C 174.325 174.325 173.240 1.085 RESID 82 (T): CA 61.072 61.072 60.823 0.249 RESID 82 (T): CB 70.156 70.156 71.708 -1.552 RESID 82 (T): H 7.864 7.864 7.497 0.367 RESID 83 (A): N 130.021 130.021 126.268 3.753 RESID 83 (A): HA 3.973 3.973 3.703 0.270 RESID 83 (A): C 177.978 177.978 177.860 0.118 RESID 83 (A): CA 52.948 52.948 53.064 -0.116 RESID 83 (A): CB 18.468 18.468 18.400 0.068 RESID 83 (A): H 8.729 8.729 8.505 0.224 RESID 84 (G): N 110.093 110.093 110.948 -0.855 RESID 84 (G): C 174.787 174.787 173.801 0.986 RESID 84 (G): CA 45.210 45.210 44.630 0.580 RESID 84 (G): H 8.675 8.675 8.822 -0.147 RESID 85 (S): N 115.189 115.189 115.352 -0.163 RESID 85 (S): HA 4.569 4.569 4.346 0.223 RESID 85 (S): C 172.491 172.491 173.843 -1.352 RESID 85 (S): CA 59.099 59.099 57.155 1.944 RESID 85 (S): CB 65.399 65.399 65.433 -0.034 RESID 85 (S): H 7.452 7.452 7.461 -0.009 RESID 86 (V): N 124.331 124.331 124.243 0.088 RESID 86 (V): HA 4.879 4.879 4.365 0.514 RESID 86 (V): C 176.013 176.013 174.239 1.774 RESID 86 (V): CA 62.853 62.853 61.377 1.476 RESID 86 (V): CB 32.239 32.239 32.065 0.174 RESID 86 (V): H 9.431 9.431 8.347 1.084 RESID 87 (L): N 130.783 130.783 131.178 -0.395 RESID 87 (L): HA 4.810 4.810 4.472 0.338 RESID 87 (L): C 173.896 173.896 174.191 -0.295 RESID 87 (L): CA 53.442 53.442 52.505 0.937 RESID 87 (L): CB 46.178 46.178 41.762 4.416 RESID 87 (L): H 9.198 9.198 8.913 0.285 RESID 88 (L): N 128.383 128.383 129.188 -0.805 RESID 88 (L): HA 4.453 4.453 4.359 0.094 RESID 88 (L): C 173.805 173.805 174.932 -1.127 RESID 88 (L): CA 54.418 54.418 54.291 0.127 RESID 88 (L): CB 43.743 43.743 41.411 2.332 RESID 88 (L): H 8.309 8.309 8.175 0.134 RESID 89 (V): N 128.767 128.767 128.412 0.355 RESID 89 (V): HA 3.950 3.950 3.814 0.136 RESID 89 (V): C 174.512 174.512 175.231 -0.719 RESID 89 (V): CA 62.122 62.122 62.822 -0.700 RESID 89 (V): CB 32.017 32.017 31.431 0.586 RESID 89 (V): H 8.767 8.767 7.980 0.787 RESID 90 (D): N 126.887 126.887 128.065 -1.178 RESID 90 (D): HA 4.583 4.583 4.526 0.057 RESID 90 (D): C 175.333 175.333 175.834 -0.501 RESID 90 (D): CA 53.311 53.311 53.137 0.174 RESID 90 (D): CB 42.066 42.066 42.642 -0.576 RESID 90 (D): H 7.857 7.857 8.209 -0.352 RESID 91 (S): N 116.168 116.168 116.052 0.116 RESID 91 (S): HA 4.238 4.238 4.269 -0.031 RESID 91 (S): C 174.271 174.271 175.238 -0.967 RESID 91 (S): CA 58.589 58.589 59.347 -0.758 RESID 91 (S): CB 63.647 63.647 63.508 0.139 RESID 91 (S): H 7.701 7.701 8.312 -0.611 RESID 92 (V): N 124.074 124.074 125.500 -1.426 RESID 92 (V): HA 3.711 3.711 3.877 -0.166 RESID 92 (V): C 175.840 175.840 175.955 -0.115 RESID 92 (V): CA 62.687 62.687 62.617 0.070 RESID 92 (V): CB 31.163 31.163 30.980 0.183 RESID 92 (V): H 7.869 7.869 8.947 -1.078 RESID 93 (N): N 126.619 126.619 122.197 4.422 RESID 93 (N): HA 4.689 4.689 4.718 -0.029 RESID 93 (N): C 174.982 174.982 174.347 0.635 RESID 93 (N): CA 52.616 52.616 52.429 0.187 RESID 93 (N): CB 40.407 40.407 40.709 -0.302 RESID 93 (N): H 8.336 8.336 8.554 -0.218 RESID 94 (N): N 122.103 122.103 118.765 3.338 RESID 94 (N): HA 4.870 4.870 4.930 -0.060 RESID 94 (N): C 174.382 174.382 175.108 -0.726 RESID 94 (N): CA 53.069 53.069 52.332 0.737 RESID 94 (N): CB 38.126 38.126 38.619 -0.493 RESID 94 (N): H 9.086 9.086 8.751 0.335 RESID 95 (R): N 128.351 128.351 124.076 4.275 RESID 95 (R): HA 4.766 4.766 4.678 0.088 RESID 95 (R): C 177.101 177.101 176.965 0.136 RESID 95 (R): CA 54.709 54.709 55.404 -0.695 RESID 95 (R): CB 29.410 29.410 30.958 -1.548 RESID 95 (R): H 9.282 9.282 9.040 0.242 RESID 96 (T): N 111.421 111.421 116.528 -5.107 RESID 96 (T): HA 4.881 4.881 4.136 0.745 RESID 96 (T): C 174.207 174.207 174.499 -0.292 RESID 96 (T): CA 61.844 61.844 62.913 -1.069 RESID 96 (T): CB 71.436 71.436 70.025 1.411 RESID 96 (T): H 7.879 7.879 7.577 0.302 RESID 97 (N): N 115.266 115.266 118.686 -3.420 RESID 97 (N): HA 4.717 4.717 4.635 0.082 RESID 97 (N): C 175.369 175.369 174.698 0.671 RESID 97 (N): CA 52.774 52.774 53.508 -0.734 RESID 97 (N): CB 37.321 37.321 38.729 -1.408 RESID 97 (N): H 8.256 8.256 8.708 -0.452 RESID 98 (G): N 108.006 108.006 105.459 2.547 RESID 98 (G): C 171.871 171.871 172.604 -0.733 RESID 98 (G): CA 45.397 45.397 44.826 0.571 RESID 98 (G): H 8.190 8.190 7.292 0.898 RESID 99 (S): N 116.352 116.352 116.964 -0.612 RESID 99 (S): HA 4.451 4.451 5.336 -0.885 RESID 99 (S): C 172.970 172.970 173.543 -0.573 RESID 99 (S): CA 58.220 58.220 57.437 0.783 RESID 99 (S): CB 63.832 63.832 65.191 -1.359 RESID 99 (S): H 8.513 8.513 8.351 0.162 RESID 100 (L): N 121.645 121.645 120.399 1.246 RESID 100 (L): HA 4.621 4.621 4.872 -0.251 RESID 100 (L): C 175.209 175.209 176.060 -0.851 RESID 100 (L): CA 54.669 54.669 53.245 1.424 RESID 100 (L): CB 45.025 45.025 44.177 0.848 RESID 100 (L): H 7.654 7.654 8.361 -0.707 RESID 101 (N): N 120.626 120.626 118.252 2.374 RESID 101 (N): HA 4.922 4.922 4.584 0.338 RESID 101 (N): C 175.370 175.370 175.150 0.220 RESID 101 (N): CA 52.275 52.275 52.360 -0.085 RESID 101 (N): CB 36.776 36.776 38.494 -1.718 RESID 101 (N): H 9.196 9.196 8.714 0.482 RESID 102 (A): N 130.306 130.306 126.577 3.729 RESID 102 (A): HA 3.641 3.641 3.704 -0.063 RESID 102 (A): C 178.968 178.968 177.964 1.004 RESID 102 (A): CA 54.255 54.255 54.471 -0.216 RESID 102 (A): CB 18.233 18.233 18.717 -0.484 RESID 102 (A): H 8.444 8.444 7.938 0.506 RESID 103 (A): N 124.649 124.649 120.310 4.339 RESID 103 (A): HA 4.203 4.203 3.977 0.226 RESID 103 (A): C 180.431 180.431 179.009 1.422 RESID 103 (A): CA 55.545 55.545 54.381 1.164 RESID 103 (A): CB 17.534 17.534 18.294 -0.760 RESID 103 (A): H 8.397 8.397 8.198 0.199 RESID 104 (E): N 119.504 119.504 120.402 -0.898 RESID 104 (E): HA 4.076 4.076 4.044 0.032 RESID 104 (E): C 179.225 179.225 177.918 1.307 RESID 104 (E): CA 58.553 58.553 58.981 -0.428 RESID 104 (E): CB 29.870 29.870 29.004 0.866 RESID 104 (E): H 7.489 7.489 7.679 -0.190 RESID 105 (A): N 122.877 122.877 121.542 1.335 RESID 105 (A): HA 2.792 2.792 3.074 -0.282 RESID 105 (A): C 178.157 178.157 179.371 -1.214 RESID 105 (A): CA 55.098 55.098 54.696 0.403 RESID 105 (A): CB 15.570 15.570 17.051 -1.481 RESID 105 (A): H 6.793 6.793 7.293 -0.500 RESID 106 (T): N 115.245 115.245 116.037 -0.792 RESID 106 (T): HA 3.538 3.538 3.803 -0.265 RESID 106 (T): C 175.624 175.624 176.194 -0.570 RESID 106 (T): CA 67.165 67.165 67.112 0.053 RESID 106 (T): CB 68.903 68.903 68.781 0.122 RESID 106 (T): H 8.073 8.073 8.125 -0.052 RESID 107 (E): N 121.514 121.514 121.465 0.049 RESID 107 (E): HA 3.937 3.937 3.907 0.030 RESID 107 (E): C 178.498 178.498 178.608 -0.110 RESID 107 (E): CA 59.365 59.365 59.658 -0.293 RESID 107 (E): CB 28.844 28.844 29.004 -0.160 RESID 107 (E): H 8.091 8.091 8.152 -0.061 RESID 108 (T): N 116.209 116.209 117.420 -1.211 RESID 108 (T): HA 3.935 3.935 4.082 -0.147 RESID 108 (T): C 176.043 176.043 176.703 -0.660 RESID 108 (T): CA 67.202 67.202 65.825 1.377 RESID 108 (T): CB 68.304 68.304 68.452 -0.148 RESID 108 (T): H 7.764 7.764 7.708 0.056 RESID 109 (L): N 125.420 125.420 122.818 2.602 RESID 109 (L): HA 4.056 4.056 3.899 0.157 RESID 109 (L): C 178.034 178.034 178.960 -0.926 RESID 109 (L): CA 58.424 58.424 58.705 -0.281 RESID 109 (L): CB 41.377 41.377 41.347 0.030 RESID 109 (L): H 7.919 7.919 8.727 -0.808 RESID 110 (R): N 117.180 117.180 117.506 -0.326 RESID 110 (R): HA 3.651 3.651 3.795 -0.144 RESID 110 (R): C 178.921 178.921 179.101 -0.180 RESID 110 (R): CA 60.916 60.916 59.850 1.066 RESID 110 (R): CB 30.194 30.194 29.830 0.364 RESID 110 (R): H 8.347 8.347 7.855 0.492 RESID 111 (N): N 117.043 117.043 117.998 -0.955 RESID 111 (N): HA 4.418 4.418 4.513 -0.095 RESID 111 (N): C 177.600 177.600 177.388 0.212 RESID 111 (N): CA 56.229 56.229 55.991 0.238 RESID 111 (N): CB 38.131 38.131 38.610 -0.479 RESID 111 (N): H 8.091 8.091 7.803 0.288 RESID 112 (A): N 123.200 123.200 123.982 -0.782 RESID 112 (A): HA 4.265 4.265 4.216 0.049 RESID 112 (A): C 179.976 179.976 179.919 0.057 RESID 112 (A): CA 54.637 54.637 55.065 -0.428 RESID 112 (A): CB 17.311 17.311 18.504 -1.193 RESID 112 (A): H 8.345 8.345 8.496 -0.151 RESID 113 (L): N 117.742 117.742 118.782 -1.040 RESID 113 (L): HA 4.083 4.083 4.140 -0.057 RESID 113 (L): C 177.609 177.609 179.239 -1.630 RESID 113 (L): CA 56.673 56.673 57.776 -1.103 RESID 113 (L): CB 43.640 43.640 40.575 3.065 RESID 113 (L): H 7.964 7.964 8.864 -0.900 RESID 114 (A): N 121.983 121.983 122.538 -0.555 RESID 114 (A): HA 4.327 4.327 4.037 0.290 RESID 114 (A): C 179.237 179.237 179.542 -0.305 RESID 114 (A): CA 54.112 54.112 54.830 -0.718 RESID 114 (A): CB 18.907 18.907 18.648 0.259 RESID 114 (A): H 8.072 8.072 8.018 0.054 RESID 115 (N): N 115.929 115.929 116.653 -0.724 RESID 115 (N): HA 4.526 4.526 4.405 0.121 RESID 115 (N): C 175.964 175.964 177.546 -1.582 RESID 115 (N): CA 54.774 54.774 55.675 -0.901 RESID 115 (N): CB 38.663 38.663 38.037 0.626 RESID 115 (N): H 8.203 8.203 8.379 -0.176 RESID 116 (N): N 117.051 117.051 117.784 -0.733 RESID 116 (N): HA 4.482 4.482 4.511 -0.029 RESID 116 (N): C 175.675 175.675 176.485 -0.810 RESID 116 (N): CA 55.278 55.278 54.959 0.319 RESID 116 (N): CB 39.503 39.503 39.318 0.185 RESID 116 (N): H 7.977 7.977 7.553 0.424 RESID 117 (G): N 105.952 105.952 107.837 -1.885 RESID 117 (G): C 174.365 174.365 174.865 -0.500 RESID 117 (G): CA 46.066 46.066 45.951 0.115 RESID 117 (G): H 8.180 8.180 7.931 0.249 RESID 118 (K): N 118.473 118.473 119.121 -0.648 RESID 118 (K): HA 4.036 4.036 4.101 -0.065 RESID 118 (K): C 175.620 175.620 177.103 -1.483 RESID 118 (K): CA 58.039 58.039 58.539 -0.500 RESID 118 (K): CB 32.592 32.592 32.595 -0.003 RESID 118 (K): H 7.721 7.721 7.497 0.224 RESID 119 (F): N 114.490 114.490 117.557 -3.067 RESID 119 (F): HA 5.016 5.016 5.171 -0.155 RESID 119 (F): C 176.477 176.477 176.638 -0.161 RESID 119 (F): CA 56.762 56.762 57.176 -0.414 RESID 119 (F): CB 42.443 42.443 40.455 1.988 RESID 119 (F): H 8.252 8.252 7.642 0.610 RESID 120 (T): N 118.873 118.873 118.835 0.038 RESID 120 (T): HA 4.425 4.425 4.681 -0.256 RESID 120 (T): C 173.337 173.337 173.104 0.233 RESID 120 (T): CA 62.038 62.038 61.453 0.585 RESID 120 (T): CB 70.090 70.090 69.771 0.319 RESID 120 (T): H 8.539 8.539 8.969 -0.430 RESID 121 (L): N 126.426 126.426 128.351 -1.925 RESID 121 (L): HA 5.092 5.092 4.859 0.233 RESID 121 (L): C 178.286 178.286 177.075 1.211 RESID 121 (L): CA 54.089 54.089 53.812 0.277 RESID 121 (L): CB 41.860 41.860 42.366 -0.506 RESID 121 (L): H 8.956 8.956 8.747 0.209 RESID 122 (V): N 123.765 123.765 119.757 4.008 RESID 122 (V): HA 3.947 3.947 4.200 -0.253 RESID 122 (V): C 176.891 176.891 174.582 2.309 RESID 122 (V): CA 63.412 63.412 61.534 1.878 RESID 122 (V): CB 32.472 32.472 33.306 -0.834 RESID 122 (V): H 7.932 7.932 7.652 0.280 RESID 123 (S): N 127.276 127.276 118.048 9.228 RESID 123 (S): HA 4.445 4.445 4.589 -0.144 RESID 123 (S): C 174.560 174.560 175.191 -0.631 RESID 123 (S): CA 57.975 57.975 57.240 0.735 RESID 123 (S): CB 65.428 65.428 65.115 0.313 RESID 123 (S): H 9.131 9.131 8.193 0.938 RESID 124 (A): N 124.708 124.708 126.316 -1.608 RESID 124 (A): HA 4.058 4.058 4.207 -0.149 RESID 124 (A): C 180.757 180.757 178.896 1.861 RESID 124 (A): CA 55.379 55.379 54.882 0.498 RESID 124 (A): CB 18.026 18.026 18.531 -0.505 RESID 124 (A): H 9.028 9.028 8.750 0.278 RESID 125 (Q): N 118.359 118.359 117.070 1.289 RESID 125 (Q): HA 4.101 4.101 4.055 0.046 RESID 125 (Q): C 178.419 178.419 177.059 1.360 RESID 125 (Q): CA 59.253 59.253 58.418 0.835 RESID 125 (Q): CB 28.174 28.174 27.820 0.354 RESID 125 (Q): H 8.594 8.594 8.917 -0.323 RESID 126 (Q): N 120.054 120.054 117.652 2.402 RESID 126 (Q): HA 3.983 3.983 4.264 -0.281 RESID 126 (Q): C 179.090 179.090 177.911 1.179 RESID 126 (Q): CA 58.929 58.929 57.727 1.202 RESID 126 (Q): CB 29.084 29.084 29.869 -0.785 RESID 126 (Q): H 7.907 7.907 7.708 0.199 RESID 127 (L): N 119.998 119.998 122.582 -2.584 RESID 127 (L): HA 3.937 3.937 4.044 -0.107 RESID 127 (L): C 177.893 177.893 178.148 -0.255 RESID 127 (L): CA 58.050 58.050 58.490 -0.440 RESID 127 (L): CB 41.704 41.704 41.507 0.197 RESID 127 (L): H 8.100 8.100 8.725 -0.625 RESID 128 (S): N 114.373 114.373 114.557 -0.184 RESID 128 (S): C 177.333 177.333 176.811 0.522 RESID 128 (S): CA 62.123 62.123 61.699 0.424 RESID 128 (S): CB 62.821 62.821 62.941 -0.120 RESID 128 (S): H 8.258 8.258 8.093 0.165 RESID 129 (M): N 120.405 120.405 120.252 0.153 RESID 129 (M): HA 4.246 4.246 4.110 0.136 RESID 129 (M): C 178.083 178.083 178.280 -0.197 RESID 129 (M): CA 58.410 58.410 58.039 0.371 RESID 129 (M): CB 32.333 32.333 31.676 0.657 RESID 129 (M): H 7.918 7.918 7.952 -0.034 RESID 130 (A): N 122.811 122.811 122.388 0.423 RESID 130 (A): HA 4.113 4.113 3.817 0.296 RESID 130 (A): C 180.056 180.056 179.654 0.402 RESID 130 (A): CA 55.068 55.068 55.496 -0.428 RESID 130 (A): CB 19.307 19.307 17.941 1.366 RESID 130 (A): H 8.023 8.023 8.680 -0.657 RESID 131 (K): N 115.973 115.973 117.413 -1.440 RESID 131 (K): HA 3.710 3.710 3.825 -0.115 RESID 131 (K): C 178.321 178.321 179.299 -0.978 RESID 131 (K): CA 60.930 60.930 59.952 0.978 RESID 131 (K): CB 32.371 32.371 32.039 0.332 RESID 131 (K): H 8.216 8.216 8.442 -0.226 RESID 132 (Q): N 118.311 118.311 117.865 0.446 RESID 132 (Q): HA 4.209 4.209 4.325 -0.116 RESID 132 (Q): C 180.031 180.031 178.781 1.250 RESID 132 (Q): CA 59.139 59.139 58.508 0.631 RESID 132 (Q): CB 28.753 28.753 28.507 0.246 RESID 132 (Q): H 7.814 7.814 7.689 0.125 RESID 133 (Q): N 119.817 119.817 117.998 1.819 RESID 133 (Q): HA 4.061 4.061 4.042 0.019 RESID 133 (Q): C 177.492 177.492 178.101 -0.609 RESID 133 (Q): CA 58.553 58.553 58.478 0.075 RESID 133 (Q): CB 28.441 28.441 28.889 -0.448 RESID 133 (Q): H 8.184 8.184 8.312 -0.128 RESID 134 (L): N 118.048 118.048 116.062 1.986 RESID 134 (L): HA 4.387 4.387 4.385 0.002 RESID 134 (L): C 177.011 177.011 178.101 -1.090 RESID 134 (L): CA 54.643 54.643 55.852 -1.209 RESID 134 (L): CB 42.590 42.590 43.007 -0.417 RESID 134 (L): H 7.537 7.537 8.067 -0.530 RESID 135 (G): N 107.930 107.930 105.562 2.368 RESID 135 (G): C 174.507 174.507 174.560 -0.053 RESID 135 (G): CA 46.108 46.108 45.091 1.017 RESID 135 (G): H 7.808 7.808 8.009 -0.201 RESID 136 (L): N 120.357 120.357 121.420 -1.063 RESID 136 (L): HA 4.541 4.541 4.385 0.156 RESID 136 (L): C 176.560 176.560 176.264 0.296 RESID 136 (L): CA 53.594 53.594 55.009 -1.415 RESID 136 (L): CB 42.991 42.991 43.051 -0.060 RESID 136 (L): H 8.074 8.074 8.052 0.022 RESID 137 (S): N 118.417 118.417 112.506 5.911 RESID 137 (S): HA 4.730 4.730 4.853 -0.123 RESID 137 (S): C 174.656 174.656 173.612 1.044 RESID 137 (S): CA 56.467 56.467 56.230 0.237 RESID 137 (S): CB 63.455 63.455 64.626 -1.171 RESID 137 (S): H 8.852 8.852 8.559 0.293 RESID 138 (P): HA 4.225 4.225 4.341 -0.116 RESID 138 (P): C 177.560 177.560 176.933 0.627 RESID 138 (P): CA 65.266 65.266 64.565 0.701 RESID 138 (P): CB 32.096 32.096 32.427 -0.331 RESID 139 (Q): N 113.852 113.852 116.292 -2.440 RESID 139 (Q): HA 4.273 4.273 4.311 -0.038 RESID 139 (Q): C 176.293 176.293 176.179 0.114 RESID 139 (Q): CA 56.073 56.073 57.240 -1.167 RESID 139 (Q): CB 28.734 28.734 29.500 -0.766 RESID 139 (Q): H 8.024 8.024 7.988 0.036 RESID 140 (D): N 121.584 121.584 119.384 2.200 RESID 140 (D): HA 4.590 4.590 4.442 0.148 RESID 140 (D): C 176.407 176.407 176.223 0.184 RESID 140 (D): CA 55.012 55.012 55.705 -0.693 RESID 140 (D): CB 41.841 41.841 41.749 0.092 RESID 140 (D): H 7.657 7.657 7.705 -0.048 RESID 141 (S): N 117.327 117.327 110.460 6.867 RESID 141 (S): HA 4.581 4.581 4.224 0.357 RESID 141 (S): C 174.638 174.638 174.920 -0.282 RESID 141 (S): CA 57.729 57.729 59.633 -1.904 RESID 141 (S): CB 64.396 64.396 63.205 1.191 RESID 141 (S): H 8.479 8.479 7.583 0.896 RESID 142 (L): N 121.973 121.973 120.674 1.299 RESID 142 (L): HA 4.100 4.100 4.180 -0.080 RESID 142 (L): C 177.284 177.284 177.699 -0.415 RESID 142 (L): CA 55.774 55.774 56.478 -0.705 RESID 142 (L): CB 41.260 41.260 42.062 -0.802 RESID 142 (L): H 9.184 9.184 9.213 -0.029 RESID 143 (G): N 105.047 105.047 103.332 1.715 RESID 143 (G): C 174.932 174.932 174.502 0.430 RESID 143 (G): CA 46.219 46.219 46.204 0.015 RESID 143 (G): H 8.279 8.279 8.932 -0.653 RESID 144 (T): N 113.208 113.208 114.942 -1.734 RESID 144 (T): HA 4.406 4.406 4.592 -0.186 RESID 144 (T): C 174.957 174.957 174.528 0.429 RESID 144 (T): CA 61.005 61.005 61.166 -0.161 RESID 144 (T): CB 70.202 70.202 71.250 -1.048 RESID 144 (T): H 7.650 7.650 7.536 0.114 RESID 145 (R): N 125.189 125.189 127.071 -1.882 RESID 145 (R): HA 4.021 4.021 4.173 -0.152 RESID 145 (R): C 177.630 177.630 178.641 -1.011 RESID 145 (R): CA 59.676 59.676 59.440 0.236 RESID 145 (R): CB 29.891 29.891 29.626 0.265 RESID 145 (R): H 8.758 8.758 8.893 -0.135 RESID 146 (S): N 112.109 112.109 113.195 -1.086 RESID 146 (S): HA 4.097 4.097 4.267 -0.170 RESID 146 (S): C 177.531 177.531 176.400 1.131 RESID 146 (S): CA 61.516 61.516 61.273 0.243 RESID 146 (S): CB 62.210 62.210 62.370 -0.160 RESID 146 (S): H 8.443 8.443 8.707 -0.264 RESID 147 (K): N 122.809 122.809 122.223 0.586 RESID 147 (K): HA 4.170 4.170 4.126 0.044 RESID 147 (K): C 177.856 177.856 178.666 -0.810 RESID 147 (K): CA 58.686 58.686 59.035 -0.349 RESID 147 (K): CB 32.413 32.413 32.524 -0.111 RESID 147 (K): H 7.444 7.444 7.993 -0.549 RESID 148 (A): N 121.555 121.555 123.269 -1.714 RESID 148 (A): HA 3.890 3.890 4.041 -0.151 RESID 148 (A): C 179.284 179.284 179.160 0.124 RESID 148 (A): CA 55.571 55.571 55.112 0.459 RESID 148 (A): CB 19.343 19.343 18.488 0.855 RESID 148 (A): H 8.013 8.013 8.242 -0.229 RESID 149 (I): N 116.550 116.550 118.909 -2.359 RESID 149 (I): HA 3.530 3.530 3.604 -0.074 RESID 149 (I): C 177.584 177.584 178.183 -0.599 RESID 149 (I): CA 65.002 65.002 65.521 -0.519 RESID 149 (I): CB 37.656 37.656 37.817 -0.161 RESID 149 (I): H 8.293 8.293 8.845 -0.552 RESID 150 (G): N 106.997 106.997 108.304 -1.307 RESID 150 (G): C 176.883 176.883 175.962 0.921 RESID 150 (G): CA 47.324 47.324 47.301 0.023 RESID 150 (G): H 7.680 7.680 8.349 -0.669 RESID 151 (I): N 122.296 122.296 122.708 -0.412 RESID 151 (I): HA 3.540 3.540 3.560 -0.020 RESID 151 (I): C 177.367 177.367 177.858 -0.491 RESID 151 (I): CA 64.875 64.875 64.649 0.226 RESID 151 (I): CB 37.416 37.416 38.016 -0.600 RESID 151 (I): H 8.077 8.077 7.461 0.616 RESID 152 (A): N 120.866 120.866 122.053 -1.187 RESID 152 (A): HA 3.806 3.806 3.870 -0.064 RESID 152 (A): C 179.805 179.805 179.663 0.142 RESID 152 (A): CA 55.189 55.189 55.565 -0.376 RESID 152 (A): CB 19.407 19.407 18.338 1.069 RESID 152 (A): H 8.530 8.530 8.690 -0.160 RESID 153 (R): N 116.459 116.459 115.362 1.097 RESID 153 (R): HA 4.072 4.072 4.142 -0.070 RESID 153 (R): C 179.432 179.432 178.271 1.161 RESID 153 (R): CA 59.251 59.251 58.271 0.980 RESID 153 (R): CB 29.964 29.964 30.417 -0.453 RESID 153 (R): H 8.564 8.564 8.155 0.409 RESID 154 (N): N 119.152 119.152 116.547 2.605 RESID 154 (N): HA 4.440 4.440 4.590 -0.150 RESID 154 (N): C 177.180 177.180 176.386 0.794 RESID 154 (N): CA 56.527 56.527 54.567 1.960 RESID 154 (N): CB 39.322 39.322 38.295 1.027 RESID 154 (N): H 7.674 7.674 7.930 -0.256 RESID 155 (V): N 109.163 109.163 116.432 -7.269 RESID 155 (V): HA 4.450 4.450 4.108 0.342 RESID 155 (V): C 175.169 175.169 176.016 -0.847 RESID 155 (V): CA 60.901 60.901 62.141 -1.240 RESID 155 (V): CB 31.930 31.930 32.905 -0.975 RESID 155 (V): H 7.754 7.754 7.736 0.018 RESID 156 (G): N 109.022 109.022 107.147 1.875 RESID 156 (G): C 174.628 174.628 173.262 1.366 RESID 156 (G): CA 45.937 45.937 45.096 0.841 RESID 156 (G): H 7.590 7.590 7.930 -0.340 RESID 157 (A): N 120.391 120.391 121.434 -1.043 RESID 157 (A): HA 4.118 4.118 4.642 -0.524 RESID 157 (A): C 176.377 176.377 175.608 0.769 RESID 157 (A): CA 51.492 51.492 50.400 1.092 RESID 157 (A): CB 19.781 19.781 21.366 -1.585 RESID 157 (A): H 8.266 8.266 8.024 0.242 RESID 158 (H): N 119.967 119.967 117.518 2.449 RESID 158 (H): HA 4.493 4.493 4.923 -0.430 RESID 158 (H): C 175.363 175.363 175.409 -0.046 RESID 158 (H): CA 56.433 56.433 57.979 -1.546 RESID 158 (H): CB 31.757 31.757 32.317 -0.560 RESID 158 (H): H 8.808 8.808 9.160 -0.352 RESID 159 (Y): N 115.212 115.212 115.049 0.163 RESID 159 (Y): HA 5.720 5.720 4.852 0.868 RESID 159 (Y): C 174.383 174.383 174.559 -0.176 RESID 159 (Y): CA 55.652 55.652 57.376 -1.724 RESID 159 (Y): CB 44.483 44.483 42.583 1.900 RESID 159 (Y): H 7.873 7.873 8.044 -0.171 RESID 160 (V): N 120.870 120.870 118.493 2.377 RESID 160 (V): HA 4.793 4.793 4.653 0.140 RESID 160 (V): C 173.032 173.032 173.723 -0.691 RESID 160 (V): CA 60.534 60.534 60.270 0.264 RESID 160 (V): CB 35.619 35.619 36.385 -0.766 RESID 160 (V): H 8.907 8.907 8.992 -0.085 RESID 161 (L): N 127.713 127.713 128.553 -0.840 RESID 161 (L): HA 5.227 5.227 4.997 0.230 RESID 161 (L): C 175.029 175.029 174.878 0.151 RESID 161 (L): CA 53.214 53.214 53.256 -0.042 RESID 161 (L): CB 45.443 45.443 42.981 2.462 RESID 161 (L): H 8.679 8.679 8.894 -0.215 RESID 162 (Y): N 129.946 129.946 129.148 0.798 RESID 162 (Y): HA 4.859 4.859 4.948 -0.089 RESID 162 (Y): C 174.999 174.999 174.983 0.016 RESID 162 (Y): CA 57.483 57.483 58.898 -1.415 RESID 162 (Y): CB 40.900 40.900 38.770 2.130 RESID 162 (Y): H 9.401 9.401 9.542 -0.141 RESID 163 (S): N 116.344 116.344 118.018 -1.674 RESID 163 (S): HA 5.549 5.549 5.431 0.118 RESID 163 (S): C 173.621 173.621 173.407 0.214 RESID 163 (S): CA 58.315 58.315 56.029 2.286 RESID 163 (S): CB 66.774 66.774 64.679 2.095 RESID 163 (S): H 8.765 8.765 8.690 0.075 RESID 164 (S): N 114.581 114.581 115.974 -1.393 RESID 164 (S): HA 5.174 5.174 5.022 0.152 RESID 164 (S): C 172.210 172.210 172.538 -0.328 RESID 164 (S): CA 56.728 56.728 57.646 -0.918 RESID 164 (S): CB 66.224 66.224 66.145 0.079 RESID 164 (S): H 8.942 8.942 8.430 0.512 RESID 165 (A): N 126.629 126.629 121.712 4.917 RESID 165 (A): HA 5.470 5.470 5.602 -0.132 RESID 165 (A): C 174.550 174.550 176.047 -1.497 RESID 165 (A): CA 49.481 49.481 51.176 -1.695 RESID 165 (A): CB 20.010 20.010 22.254 -2.244 RESID 165 (A): H 8.780 8.780 7.952 0.828 RESID 166 (S): N 117.524 117.524 118.554 -1.030 RESID 166 (S): HA 4.440 4.440 4.828 -0.388 RESID 166 (S): C 172.972 172.972 174.241 -1.269 RESID 166 (S): CA 56.699 56.699 56.778 -0.079 RESID 166 (S): CB 66.218 66.218 66.215 0.003 RESID 166 (S): H 9.376 9.376 8.970 0.406 RESID 167 (G): N 108.113 108.113 110.124 -2.011 RESID 167 (G): C 173.509 173.509 173.145 0.364 RESID 167 (G): CA 45.163 45.163 45.774 -0.611 RESID 167 (G): H 8.279 8.279 8.787 -0.508 RESID 168 (N): N 123.082 123.082 119.363 3.719 RESID 168 (N): HA 4.488 4.488 5.006 -0.518 RESID 168 (N): C 177.496 177.496 175.488 2.008 RESID 168 (N): CA 52.716 52.716 51.489 1.227 RESID 168 (N): CB 39.785 39.785 40.898 -1.113 RESID 168 (N): H 8.530 8.530 7.766 0.764 RESID 169 (V): N 125.917 125.917 125.331 0.586 RESID 169 (V): HA 3.681 3.681 3.880 -0.199 RESID 169 (V): C 175.643 175.643 176.684 -1.041 RESID 169 (V): CA 64.759 64.759 65.559 -0.800 RESID 169 (V): CB 31.835 31.835 32.153 -0.318 RESID 169 (V): H 8.959 8.959 8.602 0.357 RESID 170 (N): N 118.750 118.750 117.000 1.750 RESID 170 (N): HA 4.521 4.521 4.281 0.240 RESID 170 (N): C 175.588 175.588 173.697 1.891 RESID 170 (N): CA 54.993 54.993 55.474 -0.481 RESID 170 (N): CB 38.803 38.803 38.758 0.045 RESID 170 (N): H 8.553 8.553 7.934 0.619 RESID 171 (A): N 120.265 120.265 119.610 0.655 RESID 171 (A): HA 4.722 4.722 4.470 0.252 RESID 171 (A): C 172.344 172.344 174.396 -2.052 RESID 171 (A): CA 51.087 51.087 49.657 1.431 RESID 171 (A): CB 18.119 18.119 19.976 -1.857 RESID 171 (A): H 7.726 7.726 7.183 0.543 RESID 172 (P): HA 4.671 4.671 5.040 -0.369 RESID 172 (P): C 175.260 175.260 176.108 -0.848 RESID 172 (P): CA 63.708 63.708 61.713 1.995 RESID 172 (P): CB 32.842 32.842 33.663 -0.821 RESID 173 (T): N 115.724 115.724 116.279 -0.555 RESID 173 (T): HA 4.610 4.610 4.508 0.102 RESID 173 (T): C 173.912 173.912 173.967 -0.055 RESID 173 (T): CA 61.959 61.959 62.908 -0.949 RESID 173 (T): CB 70.177 70.177 69.391 0.786 RESID 173 (T): H 8.795 8.795 8.935 -0.140 RESID 174 (L): N 129.818 129.818 130.964 -1.146 RESID 174 (L): HA 5.173 5.173 5.238 -0.065 RESID 174 (L): C 174.373 174.373 175.380 -1.007 RESID 174 (L): CA 53.342 53.342 53.828 -0.486 RESID 174 (L): CB 44.696 44.696 42.569 2.127 RESID 174 (L): H 9.348 9.348 9.285 0.063 RESID 175 (Q): N 124.824 124.824 128.080 -3.256 RESID 175 (Q): HA 5.249 5.249 4.684 0.565 RESID 175 (Q): C 175.058 175.058 175.013 0.045 RESID 175 (Q): CA 54.216 54.216 55.658 -1.442 RESID 175 (Q): CB 32.040 32.040 29.266 2.774 RESID 175 (Q): H 9.125 9.125 8.856 0.269 RESID 176 (M): N 121.856 121.856 123.136 -1.280 RESID 176 (M): HA 5.566 5.566 5.599 -0.033 RESID 176 (M): C 175.098 175.098 175.425 -0.327 RESID 176 (M): CA 54.701 54.701 54.138 0.563 RESID 176 (M): CB 38.939 38.939 37.575 1.364 RESID 176 (M): H 8.568 8.568 8.951 -0.383 RESID 177 (Q): N 118.183 118.183 120.403 -2.220 RESID 177 (Q): HA 5.036 5.036 4.675 0.361 RESID 177 (Q): C 173.115 173.115 173.239 -0.124 RESID 177 (Q): CA 55.541 55.541 56.109 -0.568 RESID 177 (Q): CB 33.539 33.539 32.844 0.695 RESID 177 (Q): H 9.143 9.143 9.224 -0.081 RESID 178 (L): N 125.893 125.893 129.834 -3.941 RESID 178 (L): HA 5.226 5.226 5.375 -0.149 RESID 178 (L): C 173.835 173.835 174.992 -1.157 RESID 178 (L): CA 53.629 53.629 53.622 0.007 RESID 178 (L): CB 45.966 45.966 44.228 1.738 RESID 178 (L): H 9.370 9.370 9.536 -0.166 RESID 179 (M): N 128.662 128.662 126.394 2.268 RESID 179 (M): HA 5.302 5.302 5.215 0.087 RESID 179 (M): C 175.640 175.640 174.876 0.764 RESID 179 (M): CA 54.025 54.025 54.579 -0.554 RESID 179 (M): CB 37.724 37.724 34.408 3.316 RESID 179 (M): H 9.795 9.795 8.524 1.271 RESID 180 (L): N 129.401 129.401 127.300 2.101 RESID 180 (L): HA 4.597 4.597 4.077 0.520 RESID 180 (L): C 176.629 176.629 176.069 0.560 RESID 180 (L): CA 54.600 54.600 55.358 -0.758 RESID 180 (L): CB 43.561 43.561 41.766 1.795 RESID 180 (L): H 9.019 9.019 9.048 -0.029 RESID 181 (V): N 130.670 130.670 126.778 3.892 RESID 181 (V): HA 3.304 3.304 3.858 -0.554 RESID 181 (V): C 176.273 176.273 177.398 -1.125 RESID 181 (V): CA 66.944 66.944 64.717 2.227 RESID 181 (V): CB 31.684 31.684 32.297 -0.613 RESID 181 (V): H 7.959 7.959 7.993 -0.034 RESID 182 (Q): N 115.912 115.912 118.381 -2.469 RESID 182 (Q): HA 3.982 3.982 3.915 0.067 RESID 182 (Q): C 176.209 176.209 177.272 -1.063 RESID 182 (Q): CA 58.952 58.952 58.853 0.099 RESID 182 (Q): CB 29.156 29.156 28.423 0.733 RESID 182 (Q): H 8.373 8.373 7.836 0.537 RESID 183 (T): N 100.063 100.063 104.875 -4.812 RESID 183 (T): HA 4.585 4.585 4.354 0.231 RESID 183 (T): C 176.095 176.095 175.300 0.795 RESID 183 (T): CA 60.321 60.321 61.667 -1.346 RESID 183 (T): CB 71.074 71.074 70.700 0.374 RESID 183 (T): H 6.533 6.533 7.491 -0.958 RESID 184 (G): N 111.971 111.971 112.439 -0.468 RESID 184 (G): C 173.110 173.110 173.274 -0.164 RESID 184 (G): CA 45.914 45.914 45.065 0.849 RESID 184 (G): H 8.490 8.490 8.226 0.264 RESID 185 (E): N 118.233 118.233 117.967 0.266 RESID 185 (E): HA 4.320 4.320 4.683 -0.363 RESID 185 (E): C 175.662 175.662 175.401 0.261 RESID 185 (E): CA 55.482 55.482 53.826 1.656 RESID 185 (E): CB 31.430 31.430 32.047 -0.617 RESID 185 (E): H 7.600 7.600 7.649 -0.049 RESID 186 (I): N 123.086 123.086 122.326 0.760 RESID 186 (I): HA 4.561 4.561 4.431 0.130 RESID 186 (I): C 177.050 177.050 176.720 0.330 RESID 186 (I): CA 59.694 59.694 60.076 -0.382 RESID 186 (I): CB 35.584 35.584 36.718 -1.134 RESID 186 (I): H 8.821 8.821 8.695 0.126 RESID 187 (I): N 123.581 123.581 123.954 -0.373 RESID 187 (I): HA 4.559 4.559 4.570 -0.011 RESID 187 (I): C 175.495 175.495 174.524 0.971 RESID 187 (I): CA 60.955 60.955 61.950 -0.995 RESID 187 (I): CB 39.334 39.334 40.002 -0.668 RESID 187 (I): H 8.785 8.785 9.100 -0.315 RESID 188 (W): N 121.352 121.352 121.226 0.126 RESID 188 (W): HA 4.532 4.532 5.028 -0.496 RESID 188 (W): C 173.125 173.125 174.138 -1.013 RESID 188 (W): CA 59.075 59.075 56.779 2.296 RESID 188 (W): CB 31.348 31.348 33.107 -1.759 RESID 188 (W): H 7.691 7.691 7.871 -0.180 RESID 189 (S): N 121.263 121.263 117.391 3.872 RESID 189 (S): HA 4.536 4.536 3.893 0.643 RESID 189 (S): C 171.152 171.152 171.691 -0.539 RESID 189 (S): CA 56.768 56.768 56.057 0.711 RESID 189 (S): CB 65.792 65.792 66.153 -0.360 RESID 189 (S): H 6.981 6.981 7.569 -0.588 RESID 190 (G): N 107.507 107.507 105.228 2.279 RESID 190 (G): C 171.156 171.156 171.909 -0.753 RESID 190 (G): CA 45.040 45.040 45.094 -0.054 RESID 190 (G): H 7.815 7.815 8.221 -0.406 RESID 191 (K): N 119.422 119.422 117.929 1.493 RESID 191 (K): HA 5.649 5.649 5.539 0.110 RESID 191 (K): C 175.758 175.758 174.841 0.917 RESID 191 (K): CA 54.875 54.875 55.232 -0.357 RESID 191 (K): CB 36.761 36.761 36.418 0.343 RESID 191 (K): H 8.293 8.293 8.314 -0.021 RESID 192 (G): N 110.603 110.603 106.959 3.644 RESID 192 (G): C 171.192 171.192 172.733 -1.541 RESID 192 (G): CA 45.379 45.379 45.591 -0.212 RESID 192 (G): H 8.914 8.914 8.389 0.525 RESID 193 (A): N 125.444 125.444 128.948 -3.504 RESID 193 (A): HA 4.685 4.685 4.920 -0.235 RESID 193 (A): C 176.861 176.861 177.601 -0.740 RESID 193 (A): CA 52.205 52.205 52.067 0.138 RESID 193 (A): CB 20.243 20.243 19.286 0.957 RESID 193 (A): H 8.360 8.360 8.463 -0.103 RESID 194 (V): N 122.659 122.659 122.470 0.189 RESID 194 (V): HA 4.220 4.220 4.211 0.009 RESID 194 (V): C 175.385 175.385 174.684 0.701 RESID 194 (V): CA 61.252 61.252 60.803 0.449 RESID 194 (V): CB 32.846 32.846 34.269 -1.423 RESID 194 (V): H 8.279 8.279 8.699 -0.420 RESID 195 (S): N 122.496 122.496 117.285 5.211 RESID 195 (S): HA 4.769 4.769 4.492 0.277 RESID 195 (S): C 174.298 174.298 173.078 1.220 RESID 195 (S): CA 57.364 57.364 56.323 1.041 RESID 195 (S): CB 64.988 64.988 64.750 0.238 RESID 195 (S): H 9.140 9.140 7.854 1.286 RESID 196 (Q): N 122.315 122.315 120.898 1.417 RESID 196 (Q): HA 4.530 4.530 4.169 0.361 RESID 196 (Q): C 175.370 175.370 175.061 0.309 RESID 196 (Q): CA 56.084 56.084 54.782 1.302 RESID 196 (Q): CB 30.901 30.901 30.326 0.575 RESID 196 (Q): H 8.700 8.700 8.389 0.311 N HA C CA CB H RESID 4 (M): 7.719 0.386 0.678 -1.516 2.564 -0.962 RESID 5 (V): 3.468 -0.135 1.772 1.089 -0.866 0.020 RESID 6 (G): 6.034 ----- 1.021 0.365 ----- 0.538 RESID 7 (Q): 0.672 ----- 0.904 -0.604 1.390 -0.298 RESID 8 (R): 4.905 0.137 1.104 -0.839 2.377 -0.307 RESID 9 (E): 6.257 ----- 0.613 -0.428 -1.077 0.436 RESID 12 (P): ----- -0.123 0.581 0.819 -0.255 ----- RESID 13 (V): 2.806 0.068 -0.773 -0.081 0.846 -0.073 RESID 14 (E): 1.612 -0.114 0.362 -0.142 2.718 -0.253 RESID 15 (E): ----- -0.167 0.142 0.404 -1.295 ----- RESID 16 (V): 0.247 0.099 -0.525 -1.102 0.358 -0.281 RESID 17 (K): -2.427 0.141 -0.585 -0.695 0.127 0.110 RESID 23 (P): ----- 0.023 0.494 0.191 -0.237 ----- RESID 24 (A): -1.795 -0.342 1.110 0.434 0.050 0.006 RESID 25 (E): -1.791 0.056 -0.513 -0.498 -1.280 0.014 RESID 29 (P): ----- -0.003 ----- 0.155 -0.099 ----- RESID 30 (V): 0.627 ----- ----- -3.055 2.052 -0.476 RESID 31 (P): ----- ----- 0.498 ----- ----- ----- RESID 32 (T): 2.786 -0.193 0.853 0.975 -0.375 0.581 RESID 33 (V): 0.545 ----- 0.700 -0.535 -0.162 -0.196 RESID 34 (P): ----- -0.252 1.175 0.026 -0.012 ----- RESID 35 (S): -0.001 -0.131 1.319 0.185 -1.195 0.162 RESID 36 (V): -0.723 ----- -0.119 -2.540 1.015 -0.451 RESID 37 (P): ----- -0.043 -0.461 -0.794 0.226 ----- RESID 38 (T): 2.032 -0.132 0.837 0.624 0.215 0.374 RESID 39 (I): -0.670 0.123 -0.605 -0.400 0.331 -0.110 RESID 43 (P): ----- -0.057 0.929 0.523 -0.362 ----- RESID 44 (G): 1.326 ----- -0.760 0.224 ----- -0.193 RESID 45 (P): ----- -0.157 -0.012 0.301 -0.336 ----- RESID 46 (I): -2.112 0.160 -0.438 -1.701 0.479 -0.201 RESID 47 (E): 3.066 0.137 0.086 -1.525 1.607 -0.311 RESID 48 (H): -1.414 -0.364 0.196 0.554 -2.775 0.332 RESID 49 (E): 2.216 -0.272 0.595 1.274 -1.537 -0.073 RESID 50 (D): -1.518 -0.251 0.093 0.378 0.640 -0.100 RESID 51 (Q): -0.553 ----- -0.595 0.102 0.098 0.576 RESID 52 (T): 3.654 0.213 0.397 -0.634 1.151 -0.062 RESID 53 (A): 2.474 -0.075 -0.688 -0.140 -0.860 -0.062 RESID 57 (P): ----- -0.183 1.323 0.183 -0.534 ----- RESID 58 (H): 3.314 -0.118 -0.052 0.023 -2.219 0.219 RESID 59 (I): 2.924 -0.034 -0.431 0.560 -0.082 -0.153 RESID 60 (R): 3.640 0.145 -0.411 -0.567 0.098 -0.107 RESID 61 (H): 3.449 -0.176 -0.597 -1.239 -2.609 0.058 RESID 62 (Y): -0.563 -0.143 0.439 2.244 -1.961 -0.282 RESID 63 (D): -1.513 0.261 0.987 -1.618 -0.938 0.185 RESID 64 (W): -1.025 0.118 1.144 -0.688 0.596 -0.604 RESID 65 (N): 0.502 -0.243 -0.390 1.547 1.662 0.463 RESID 66 (G): 0.084 ----- 1.193 1.456 ----- 0.620 RESID 67 (A): -3.847 0.112 0.634 -0.043 1.005 -0.772 RESID 68 (M): -3.819 -0.034 -0.699 -0.219 0.514 -0.059 RESID 69 (Q): 0.007 -0.038 -0.473 0.714 -0.968 0.740 RESID 70 (P): ----- 0.072 1.192 -0.009 -0.153 ----- RESID 71 (M): -0.913 -0.257 -1.007 0.833 1.002 -1.259 RESID 72 (V): -2.234 -0.218 -1.433 0.966 1.090 -0.610 RESID 73 (S): -1.731 -0.121 1.019 0.501 -0.268 -0.491 RESID 74 (K): 1.378 -0.222 -0.354 0.436 -0.198 0.259 RESID 75 (M): 2.595 -0.554 -0.041 0.897 0.786 -0.167 RESID 76 (L): -3.009 -0.430 0.697 1.814 -0.286 0.251 RESID 77 (G): -1.218 ----- 0.204 0.034 ----- -0.093 RESID 78 (A): 0.952 -0.288 0.698 0.737 -1.725 0.174 RESID 79 (D): 0.775 -0.191 1.129 -0.242 -0.340 -0.191 RESID 80 (G): -0.580 ----- 1.129 0.380 ----- 0.341 RESID 81 (V): 1.919 -1.051 0.322 2.641 -1.836 0.089 RESID 82 (T): 0.507 -0.164 1.085 0.249 -1.552 0.367 RESID 83 (A): 3.753 0.270 0.118 -0.116 0.068 0.224 RESID 84 (G): -0.855 ----- 0.986 0.580 ----- -0.147 RESID 85 (S): -0.163 0.223 -1.352 1.944 -0.034 -0.009 RESID 86 (V): 0.088 0.514 1.774 1.476 0.174 1.084 RESID 87 (L): -0.395 0.338 -0.295 0.937 4.416 0.285 RESID 88 (L): -0.805 0.094 -1.127 0.127 2.332 0.134 RESID 89 (V): 0.355 0.136 -0.719 -0.700 0.586 0.787 RESID 90 (D): -1.178 0.057 -0.501 0.174 -0.576 -0.352 RESID 91 (S): 0.116 -0.031 -0.967 -0.758 0.139 -0.611 RESID 92 (V): -1.426 -0.166 -0.115 0.070 0.183 -1.078 RESID 93 (N): 4.422 -0.029 0.635 0.187 -0.302 -0.218 RESID 94 (N): 3.338 -0.060 -0.726 0.737 -0.493 0.335 RESID 95 (R): 4.275 0.088 0.136 -0.695 -1.548 0.242 RESID 96 (T): -5.107 0.745 -0.292 -1.069 1.411 0.302 RESID 97 (N): -3.420 0.082 0.671 -0.734 -1.408 -0.452 RESID 98 (G): 2.547 ----- -0.733 0.571 ----- 0.898 RESID 99 (S): -0.612 -0.885 -0.573 0.783 -1.359 0.162 RESID 100 (L): 1.246 -0.251 -0.851 1.424 0.848 -0.707 RESID 101 (N): 2.374 0.338 0.220 -0.085 -1.718 0.482 RESID 102 (A): 3.729 -0.063 1.004 -0.216 -0.484 0.506 RESID 103 (A): 4.339 0.226 1.422 1.164 -0.760 0.199 RESID 104 (E): -0.898 0.032 1.307 -0.428 0.866 -0.190 RESID 105 (A): 1.335 -0.282 -1.214 0.403 -1.481 -0.500 RESID 106 (T): -0.792 -0.265 -0.570 0.053 0.122 -0.052 RESID 107 (E): 0.049 0.030 -0.110 -0.293 -0.160 -0.061 RESID 108 (T): -1.211 -0.147 -0.660 1.377 -0.148 0.056 RESID 109 (L): 2.602 0.157 -0.926 -0.281 0.030 -0.808 RESID 110 (R): -0.326 -0.144 -0.180 1.066 0.364 0.492 RESID 111 (N): -0.955 -0.095 0.212 0.238 -0.479 0.288 RESID 112 (A): -0.782 0.049 0.057 -0.428 -1.193 -0.151 RESID 113 (L): -1.040 -0.057 -1.630 -1.103 3.065 -0.900 RESID 114 (A): -0.555 0.290 -0.305 -0.718 0.259 0.054 RESID 115 (N): -0.724 0.121 -1.582 -0.901 0.626 -0.176 RESID 116 (N): -0.733 -0.029 -0.810 0.319 0.185 0.424 RESID 117 (G): -1.885 ----- -0.500 0.115 ----- 0.249 RESID 118 (K): -0.648 -0.065 -1.483 -0.500 -0.003 0.224 RESID 119 (F): -3.067 -0.155 -0.161 -0.414 1.988 0.610 RESID 120 (T): 0.038 -0.256 0.233 0.585 0.319 -0.430 RESID 121 (L): -1.925 0.233 1.211 0.277 -0.506 0.209 RESID 122 (V): 4.008 -0.253 2.309 1.878 -0.834 0.280 RESID 123 (S): 9.228 -0.144 -0.631 0.735 0.313 0.938 RESID 124 (A): -1.608 -0.149 1.861 0.498 -0.505 0.278 RESID 125 (Q): 1.289 0.046 1.360 0.835 0.354 -0.323 RESID 126 (Q): 2.402 -0.281 1.179 1.202 -0.785 0.199 RESID 127 (L): -2.584 -0.107 -0.255 -0.440 0.197 -0.625 RESID 128 (S): -0.184 ----- 0.522 0.424 -0.120 0.165 RESID 129 (M): 0.153 0.136 -0.197 0.371 0.657 -0.034 RESID 130 (A): 0.423 0.296 0.402 -0.428 1.366 -0.657 RESID 131 (K): -1.440 -0.115 -0.978 0.978 0.332 -0.226 RESID 132 (Q): 0.446 -0.116 1.250 0.631 0.246 0.125 RESID 133 (Q): 1.819 0.019 -0.609 0.075 -0.448 -0.128 RESID 134 (L): 1.986 0.002 -1.090 -1.209 -0.417 -0.530 RESID 135 (G): 2.368 ----- -0.053 1.017 ----- -0.201 RESID 136 (L): -1.063 0.156 0.296 -1.415 -0.060 0.022 RESID 137 (S): 5.911 -0.123 1.044 0.237 -1.171 0.293 RESID 138 (P): ----- -0.116 0.627 0.701 -0.331 ----- RESID 139 (Q): -2.440 -0.038 0.114 -1.167 -0.766 0.036 RESID 140 (D): 2.200 0.148 0.184 -0.693 0.092 -0.048 RESID 141 (S): 6.867 0.357 -0.282 -1.904 1.191 0.896 RESID 142 (L): 1.299 -0.080 -0.415 -0.705 -0.802 -0.029 RESID 143 (G): 1.715 ----- 0.430 0.015 ----- -0.653 RESID 144 (T): -1.734 -0.186 0.429 -0.161 -1.048 0.114 RESID 145 (R): -1.882 -0.152 -1.011 0.236 0.265 -0.135 RESID 146 (S): -1.086 -0.170 1.131 0.243 -0.160 -0.264 RESID 147 (K): 0.586 0.044 -0.810 -0.349 -0.111 -0.549 RESID 148 (A): -1.714 -0.151 0.124 0.459 0.855 -0.229 RESID 149 (I): -2.359 -0.074 -0.599 -0.519 -0.161 -0.552 RESID 150 (G): -1.307 ----- 0.921 0.023 ----- -0.669 RESID 151 (I): -0.412 -0.020 -0.491 0.226 -0.600 0.616 RESID 152 (A): -1.187 -0.064 0.142 -0.376 1.069 -0.160 RESID 153 (R): 1.097 -0.070 1.161 0.980 -0.453 0.409 RESID 154 (N): 2.605 -0.150 0.794 1.960 1.027 -0.256 RESID 155 (V): -7.269 0.342 -0.847 -1.240 -0.975 0.018 RESID 156 (G): 1.875 ----- 1.366 0.841 ----- -0.340 RESID 157 (A): -1.043 -0.524 0.769 1.092 -1.585 0.242 RESID 158 (H): 2.449 -0.430 -0.046 -1.546 -0.560 -0.352 RESID 159 (Y): 0.163 0.868 -0.176 -1.724 1.900 -0.171 RESID 160 (V): 2.377 0.140 -0.691 0.264 -0.766 -0.085 RESID 161 (L): -0.840 0.230 0.151 -0.042 2.462 -0.215 RESID 162 (Y): 0.798 -0.089 0.016 -1.415 2.130 -0.141 RESID 163 (S): -1.674 0.118 0.214 2.286 2.095 0.075 RESID 164 (S): -1.393 0.152 -0.328 -0.918 0.079 0.512 RESID 165 (A): 4.917 -0.132 -1.497 -1.695 -2.244 0.828 RESID 166 (S): -1.030 -0.388 -1.269 -0.079 0.003 0.406 RESID 167 (G): -2.011 ----- 0.364 -0.611 ----- -0.508 RESID 168 (N): 3.719 -0.518 2.008 1.227 -1.113 0.764 RESID 169 (V): 0.586 -0.199 -1.041 -0.800 -0.318 0.357 RESID 170 (N): 1.750 0.240 1.891 -0.481 0.045 0.619 RESID 171 (A): 0.655 0.252 -2.052 1.431 -1.857 0.543 RESID 172 (P): ----- -0.369 -0.848 1.995 -0.821 ----- RESID 173 (T): -0.555 0.102 -0.055 -0.949 0.786 -0.140 RESID 174 (L): -1.146 -0.065 -1.007 -0.486 2.127 0.063 RESID 175 (Q): -3.256 0.565 0.045 -1.442 2.774 0.269 RESID 176 (M): -1.280 -0.033 -0.327 0.563 1.364 -0.383 RESID 177 (Q): -2.220 0.361 -0.124 -0.568 0.695 -0.081 RESID 178 (L): -3.941 -0.149 -1.157 0.007 1.738 -0.166 RESID 179 (M): 2.268 0.087 0.764 -0.554 3.316 1.271 RESID 180 (L): 2.101 0.520 0.560 -0.758 1.795 -0.029 RESID 181 (V): 3.892 -0.554 -1.125 2.227 -0.613 -0.034 RESID 182 (Q): -2.469 0.067 -1.063 0.099 0.733 0.537 RESID 183 (T): -4.812 0.231 0.795 -1.346 0.374 -0.958 RESID 184 (G): -0.468 ----- -0.164 0.849 ----- 0.264 RESID 185 (E): 0.266 -0.363 0.261 1.656 -0.617 -0.049 RESID 186 (I): 0.760 0.130 0.330 -0.382 -1.134 0.126 RESID 187 (I): -0.373 -0.011 0.971 -0.995 -0.668 -0.315 RESID 188 (W): 0.126 -0.496 -1.013 2.296 -1.759 -0.180 RESID 189 (S): 3.872 0.643 -0.539 0.711 -0.360 -0.588 RESID 190 (G): 2.279 ----- -0.753 -0.054 ----- -0.406 RESID 191 (K): 1.493 0.110 0.917 -0.357 0.343 -0.021 RESID 192 (G): 3.644 ----- -1.541 -0.212 ----- 0.525 RESID 193 (A): -3.504 -0.235 -0.740 0.138 0.957 -0.103 RESID 194 (V): 0.189 0.009 0.701 0.449 -1.423 -0.420 RESID 195 (S): 5.211 0.277 1.220 1.041 0.238 1.286 RESID 196 (Q): 1.417 0.361 0.309 1.302 0.575 0.311 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 164 Average Difference: -0.482 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 186 Average Difference: 0.009 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 176 Average Difference: -0.063 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 177 Average Difference: -0.072 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 161 Average Difference: -0.056 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 164 Average Difference: -0.003 +/- 0.445 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.505 0.169 RESID 3 (H): C 173.984 173.984 175.863 -1.879 RESID 3 (H): CA 55.399 55.399 57.314 -1.915 RESID 3 (H): CB 29.078 29.078 29.285 -0.207 RESID 4 (M): N 122.806 122.806 123.857 -1.051 RESID 4 (M): HA 4.485 4.485 3.951 0.534 RESID 4 (M): C 175.849 175.849 174.700 1.149 RESID 4 (M): CA 55.353 55.353 56.964 -1.611 RESID 4 (M): CB 33.158 33.158 31.050 2.108 RESID 4 (M): H 8.424 8.424 9.197 -0.773 RESID 5 (V): N 122.038 122.038 115.850 6.188 RESID 5 (V): HA 4.075 4.075 4.313 -0.238 RESID 5 (V): C 176.576 176.576 176.138 0.438 RESID 5 (V): CA 62.630 62.630 62.765 -0.135 RESID 5 (V): CB 32.769 32.769 34.194 -1.425 RESID 5 (V): H 8.226 8.226 7.949 0.277 RESID 6 (G): N 112.836 112.836 107.818 5.018 RESID 6 (G): C 173.893 173.893 173.184 0.709 RESID 6 (G): CA 45.246 45.246 45.470 -0.224 RESID 6 (G): H 8.502 8.502 7.615 0.886 RESID 7 (Q): N 119.793 119.793 119.609 0.184 RESID 7 (Q): C 175.757 175.757 175.493 0.264 RESID 7 (Q): CA 55.645 55.645 54.672 0.973 RESID 7 (Q): CB 29.790 29.790 30.132 -0.342 RESID 7 (Q): H 8.116 8.116 8.086 0.030 RESID 8 (R): N 122.587 122.587 118.176 4.411 RESID 8 (R): HA 4.313 4.313 4.079 0.234 RESID 8 (R): C 175.932 175.932 175.540 0.392 RESID 8 (R): CA 56.069 56.069 57.035 -0.966 RESID 8 (R): CB 30.942 30.942 28.462 2.480 RESID 8 (R): H 8.398 8.398 8.752 -0.354 RESID 9 (E): N 123.302 123.302 116.901 6.401 RESID 9 (E): C 174.195 174.195 174.453 -0.258 RESID 9 (E): CA 54.026 54.026 56.532 -2.506 RESID 9 (E): CB 29.231 29.231 29.868 -0.637 RESID 9 (E): H 8.391 8.391 8.206 0.185 RESID 12 (P): HA 4.419 4.419 4.599 -0.180 RESID 12 (P): C 176.901 176.901 176.687 0.214 RESID 12 (P): CA 63.035 63.035 62.978 0.057 RESID 12 (P): CB 32.013 32.013 32.291 -0.278 RESID 13 (V): N 120.126 120.126 119.987 0.139 RESID 13 (V): HA 4.045 4.045 4.266 -0.221 RESID 13 (V): C 176.109 176.109 175.143 0.966 RESID 13 (V): CA 62.376 62.376 61.888 0.488 RESID 13 (V): CB 32.756 32.756 32.673 0.083 RESID 13 (V): H 8.122 8.122 7.924 0.198 RESID 14 (E): N 124.120 124.120 122.712 1.408 RESID 14 (E): HA 4.318 4.318 4.605 -0.287 RESID 14 (E): C 175.866 175.866 175.444 0.422 RESID 14 (E): CA 55.975 55.975 55.629 0.346 RESID 14 (E): CB 29.928 29.928 31.061 -1.133 RESID 14 (E): H 8.363 8.363 8.349 0.014 RESID 15 (E): HA 4.306 4.306 4.514 -0.208 RESID 15 (E): C 175.899 175.899 175.207 0.692 RESID 15 (E): CA 56.101 56.101 56.010 0.091 RESID 15 (E): CB 29.999 29.999 30.863 -0.864 RESID 16 (V): N 122.468 122.468 123.352 -0.884 RESID 16 (V): HA 4.057 4.057 3.938 0.119 RESID 16 (V): C 175.740 175.740 175.728 0.012 RESID 16 (V): CA 62.320 62.320 62.666 -0.346 RESID 16 (V): CB 32.687 32.687 32.062 0.625 RESID 16 (V): H 8.176 8.176 8.346 -0.170 RESID 17 (K): N 126.968 126.968 129.244 -2.276 RESID 17 (K): HA 4.597 4.597 4.667 -0.070 RESID 17 (K): C 174.199 174.199 175.333 -1.134 RESID 17 (K): CA 53.895 53.895 54.423 -0.528 RESID 17 (K): CB 32.620 32.620 32.076 0.544 RESID 17 (K): H 8.369 8.369 8.445 -0.076 RESID 23 (P): HA 4.382 4.382 4.371 0.011 RESID 23 (P): C 176.407 176.407 175.505 0.902 RESID 23 (P): CA 63.038 63.038 63.230 -0.192 RESID 23 (P): CB 32.117 32.117 32.256 -0.139 RESID 24 (A): N 124.440 124.440 127.158 -2.718 RESID 24 (A): HA 4.278 4.278 4.673 -0.395 RESID 24 (A): C 177.471 177.471 176.516 0.955 RESID 24 (A): CA 52.324 52.324 51.490 0.834 RESID 24 (A): CB 19.340 19.340 19.721 -0.381 RESID 24 (A): H 8.345 8.345 8.458 -0.113 RESID 25 (E): N 120.662 120.662 124.260 -3.598 RESID 25 (E): HA 4.612 4.612 4.631 -0.019 RESID 25 (E): C 174.313 174.313 174.367 -0.054 RESID 25 (E): CA 53.742 53.742 53.438 0.305 RESID 25 (E): CB 29.088 29.088 30.275 -1.187 RESID 25 (E): H 8.219 8.219 8.445 -0.226 RESID 29 (P): HA 4.419 4.419 4.652 -0.233 RESID 29 (P): CA 62.995 62.995 62.257 0.738 RESID 29 (P): CB 32.062 32.062 33.684 -1.622 RESID 30 (V): N 121.551 121.551 120.463 1.088 RESID 30 (V): CA 59.806 59.806 60.681 -0.875 RESID 30 (V): CB 32.511 32.511 33.124 -0.613 RESID 30 (V): H 8.161 8.161 8.197 -0.036 RESID 31 (P): C 176.894 176.894 176.335 0.559 RESID 32 (T): N 115.226 115.226 116.215 -0.989 RESID 32 (T): HA 4.276 4.276 4.441 -0.165 RESID 32 (T): C 174.345 174.345 174.219 0.126 RESID 32 (T): CA 61.925 61.925 62.007 -0.082 RESID 32 (T): CB 69.930 69.930 69.542 0.388 RESID 32 (T): H 8.184 8.184 8.373 -0.189 RESID 33 (V): N 123.624 123.624 125.823 -2.199 RESID 33 (V): C 174.291 174.291 174.242 0.049 RESID 33 (V): CA 59.600 59.600 60.480 -0.880 RESID 33 (V): CB 32.697 32.697 32.224 0.473 RESID 33 (V): H 8.097 8.097 8.268 -0.171 RESID 34 (P): HA 4.425 4.425 4.868 -0.443 RESID 34 (P): C 176.745 176.745 175.741 1.004 RESID 34 (P): CA 63.203 63.203 62.997 0.206 RESID 34 (P): CB 32.217 32.217 32.519 -0.302 RESID 35 (S): N 116.407 116.407 116.509 -0.102 RESID 35 (S): HA 4.427 4.427 4.715 -0.288 RESID 35 (S): C 174.178 174.178 172.700 1.478 RESID 35 (S): CA 58.196 58.196 57.980 0.216 RESID 35 (S): CB 63.911 63.911 64.706 -0.795 RESID 35 (S): H 8.316 8.316 8.175 0.141 RESID 36 (V): N 122.591 122.591 125.273 -2.682 RESID 36 (V): C 174.385 174.385 174.273 0.112 RESID 36 (V): CA 59.656 59.656 60.566 -0.910 RESID 36 (V): CB 32.719 32.719 32.254 0.465 RESID 36 (V): H 8.047 8.047 8.335 -0.288 RESID 37 (P): HA 4.421 4.421 4.515 -0.094 RESID 37 (P): C 176.894 176.894 175.937 0.957 RESID 37 (P): CA 63.203 63.203 62.862 0.341 RESID 37 (P): CB 32.217 32.217 32.263 -0.046 RESID 38 (T): N 115.193 115.193 117.137 -1.944 RESID 38 (T): HA 4.273 4.273 4.525 -0.252 RESID 38 (T): C 174.267 174.267 173.653 0.614 RESID 38 (T): CA 61.924 61.924 62.329 -0.405 RESID 38 (T): CB 69.928 69.928 70.561 -0.633 RESID 38 (T): H 8.185 8.185 8.310 -0.125 RESID 39 (I): N 124.643 124.643 126.451 -1.808 RESID 39 (I): HA 4.488 4.488 4.484 0.004 RESID 39 (I): C 174.378 174.378 174.415 -0.037 RESID 39 (I): CA 58.549 58.549 59.209 -0.660 RESID 39 (I): CB 38.787 38.787 38.122 0.665 RESID 39 (I): H 8.105 8.105 8.392 -0.287 RESID 43 (P): HA 4.436 4.436 4.532 -0.096 RESID 43 (P): C 177.013 177.013 176.285 0.728 RESID 43 (P): CA 63.271 63.271 63.136 0.135 RESID 43 (P): CB 32.178 32.178 32.246 -0.068 RESID 44 (G): N 109.111 109.111 110.202 -1.091 RESID 44 (G): C 171.702 171.702 172.253 -0.551 RESID 44 (G): CA 44.517 44.517 44.376 0.141 RESID 44 (G): H 8.193 8.193 8.223 -0.030 RESID 45 (P): HA 4.424 4.424 4.736 -0.312 RESID 45 (P): C 176.988 176.988 176.609 0.379 RESID 45 (P): CA 63.072 63.072 62.763 0.309 RESID 45 (P): CB 32.063 32.063 32.641 -0.578 RESID 46 (I): N 120.850 120.850 123.502 -2.652 RESID 46 (I): HA 4.097 4.097 4.054 0.043 RESID 46 (I): C 176.217 176.217 175.676 0.541 RESID 46 (I): CA 61.129 61.129 61.282 -0.153 RESID 46 (I): CB 38.700 38.700 38.468 0.232 RESID 46 (I): H 8.165 8.165 8.410 -0.245 RESID 47 (E): N 124.520 124.520 119.440 5.080 RESID 47 (E): HA 4.288 4.288 4.050 0.238 RESID 47 (E): C 175.841 175.841 175.068 0.773 RESID 47 (E): CA 56.080 56.080 56.398 -0.318 RESID 47 (E): CB 29.777 29.777 29.924 -0.147 RESID 47 (E): H 8.356 8.356 8.092 0.264 RESID 48 (H): N 119.469 119.469 120.708 -1.239 RESID 48 (H): HA 4.673 4.673 4.883 -0.210 RESID 48 (H): C 174.208 174.208 174.318 -0.110 RESID 48 (H): CA 55.247 55.247 55.426 -0.179 RESID 48 (H): CB 29.080 29.080 31.978 -2.898 RESID 48 (H): H 8.490 8.490 7.871 0.619 RESID 49 (E): N 122.320 122.320 121.182 1.138 RESID 49 (E): HA 4.313 4.313 4.463 -0.150 RESID 49 (E): C 175.778 175.778 175.110 0.668 RESID 49 (E): CA 56.281 56.281 55.532 0.749 RESID 49 (E): CB 29.736 29.736 31.048 -1.312 RESID 49 (E): H 8.494 8.494 8.839 -0.345 RESID 50 (D): N 121.363 121.363 121.062 0.301 RESID 50 (D): HA 4.598 4.598 4.840 -0.242 RESID 50 (D): C 176.075 176.075 175.683 0.392 RESID 50 (D): CA 54.220 54.220 53.830 0.390 RESID 50 (D): CB 40.686 40.686 40.777 -0.091 RESID 50 (D): H 8.504 8.504 8.465 0.039 RESID 51 (Q): N 120.912 120.912 121.851 -0.939 RESID 51 (Q): C 176.088 176.088 175.607 0.481 RESID 51 (Q): CA 55.993 55.993 55.327 0.666 RESID 51 (Q): CB 29.448 29.448 30.233 -0.785 RESID 51 (Q): H 8.378 8.378 8.451 -0.073 RESID 52 (T): N 115.165 115.165 111.142 4.023 RESID 52 (T): HA 4.272 4.272 4.699 -0.427 RESID 52 (T): C 173.951 173.951 174.418 -0.467 RESID 52 (T): CA 61.933 61.933 61.079 0.854 RESID 52 (T): CB 69.862 69.862 69.504 0.358 RESID 52 (T): H 8.185 8.185 8.284 -0.099 RESID 53 (A): N 127.799 127.799 129.129 -1.330 RESID 53 (A): HA 4.571 4.571 4.549 0.022 RESID 53 (A): C 174.813 174.813 176.409 -1.596 RESID 53 (A): CA 50.362 50.362 52.767 -2.405 RESID 53 (A): CB 18.247 18.247 17.245 1.002 RESID 53 (A): H 8.164 8.164 8.491 -0.327 RESID 57 (P): HA 4.366 4.366 4.511 -0.145 RESID 57 (P): C 176.585 176.585 176.096 0.489 RESID 57 (P): CA 62.976 62.976 62.432 0.544 RESID 57 (P): CB 32.120 32.120 32.518 -0.398 RESID 58 (H): N 118.990 118.990 116.738 2.252 RESID 58 (H): HA 4.674 4.674 4.880 -0.206 RESID 58 (H): C 173.957 173.957 174.852 -0.895 RESID 58 (H): CA 55.075 55.075 55.306 -0.231 RESID 58 (H): CB 29.079 29.079 30.970 -1.891 RESID 58 (H): H 8.486 8.486 8.151 0.335 RESID 59 (I): N 123.937 123.937 121.411 2.526 RESID 59 (I): HA 4.068 4.068 4.272 -0.204 RESID 59 (I): C 175.517 175.517 176.402 -0.885 RESID 59 (I): CA 60.640 60.640 60.337 0.303 RESID 59 (I): CB 38.691 38.691 38.777 -0.086 RESID 59 (I): H 8.187 8.187 8.447 -0.260 RESID 60 (R): N 125.434 125.434 123.333 2.101 RESID 60 (R): HA 4.205 4.205 4.390 -0.185 RESID 60 (R): C 174.903 174.903 175.572 -0.669 RESID 60 (R): CA 55.609 55.609 56.720 -1.111 RESID 60 (R): CB 31.425 31.425 31.039 0.386 RESID 60 (R): H 8.303 8.303 8.579 -0.276 RESID 61 (H): N 119.416 119.416 117.271 2.145 RESID 61 (H): HA 4.872 4.872 4.947 -0.075 RESID 61 (H): C 173.552 173.552 173.566 -0.014 RESID 61 (H): CA 54.172 54.172 55.066 -0.895 RESID 61 (H): CB 30.510 30.510 32.403 -1.893 RESID 61 (H): H 8.535 8.535 8.528 0.007 RESID 62 (Y): N 120.068 120.068 122.127 -2.059 RESID 62 (Y): HA 4.477 4.477 4.539 -0.062 RESID 62 (Y): C 175.754 175.754 174.724 1.030 RESID 62 (Y): CA 57.322 57.322 55.144 2.178 RESID 62 (Y): CB 38.989 38.989 41.057 -2.068 RESID 62 (Y): H 8.689 8.689 9.051 -0.362 RESID 63 (D): N 121.402 121.402 122.661 -1.259 RESID 63 (D): HA 5.013 5.013 4.555 0.458 RESID 63 (D): C 177.664 177.664 176.632 1.032 RESID 63 (D): CA 51.243 51.243 52.788 -1.545 RESID 63 (D): CB 38.148 38.148 38.912 -0.764 RESID 63 (D): H 8.625 8.625 8.283 0.342 RESID 64 (W): N 124.289 124.289 125.212 -0.923 RESID 64 (W): HA 4.407 4.407 4.263 0.144 RESID 64 (W): C 179.011 179.011 177.884 1.127 RESID 64 (W): CA 60.455 60.455 61.074 -0.619 RESID 64 (W): CB 29.994 29.994 29.381 0.613 RESID 64 (W): H 7.801 7.801 8.432 -0.631 RESID 65 (N): N 117.954 117.954 117.338 0.616 RESID 65 (N): HA 4.211 4.211 4.451 -0.240 RESID 65 (N): C 177.015 177.015 177.404 -0.389 RESID 65 (N): CA 57.907 57.907 56.278 1.629 RESID 65 (N): CB 39.560 39.560 37.943 1.617 RESID 65 (N): H 9.399 9.399 8.921 0.478 RESID 66 (G): N 106.308 106.308 106.421 -0.113 RESID 66 (G): C 175.349 175.349 174.207 1.142 RESID 66 (G): CA 47.020 47.020 45.615 1.405 RESID 66 (G): H 8.333 8.333 7.764 0.569 RESID 67 (A): N 119.330 119.330 123.195 -3.865 RESID 67 (A): HA 4.547 4.547 4.436 0.111 RESID 67 (A): C 179.562 179.562 178.919 0.643 RESID 67 (A): CA 53.422 53.422 53.437 -0.015 RESID 67 (A): CB 20.778 20.778 19.759 1.019 RESID 67 (A): H 7.123 7.123 7.885 -0.762 RESID 68 (M): N 114.685 114.685 118.688 -4.003 RESID 68 (M): HA 4.018 4.018 4.313 -0.295 RESID 68 (M): C 177.663 177.663 178.836 -1.173 RESID 68 (M): CA 59.740 59.740 59.189 0.551 RESID 68 (M): CB 33.145 33.145 32.816 0.329 RESID 68 (M): H 8.717 8.717 8.800 -0.083 RESID 69 (Q): N 118.509 118.509 118.444 0.065 RESID 69 (Q): HA 4.032 4.032 4.071 -0.039 RESID 69 (Q): C 175.803 175.803 176.283 -0.480 RESID 69 (Q): CA 61.868 61.868 61.081 0.787 RESID 69 (Q): CB 25.159 25.159 26.116 -0.956 RESID 69 (Q): H 8.711 8.711 7.990 0.721 RESID 70 (P): HA 4.408 4.408 4.349 0.059 RESID 70 (P): C 179.663 179.663 178.561 1.102 RESID 70 (P): CA 65.622 65.622 65.659 -0.037 RESID 70 (P): CB 31.139 31.139 31.287 -0.148 RESID 71 (M): N 116.081 116.081 117.055 -0.974 RESID 71 (M): HA 4.158 4.158 4.468 -0.310 RESID 71 (M): C 177.129 177.129 178.077 -0.948 RESID 71 (M): CA 59.926 59.926 59.087 0.839 RESID 71 (M): CB 34.221 34.221 33.150 1.071 RESID 71 (M): H 6.676 6.676 7.969 -1.293 RESID 72 (V): N 118.411 118.411 120.693 -2.282 RESID 72 (V): HA 3.293 3.293 3.496 -0.203 RESID 72 (V): C 177.179 177.179 178.442 -1.263 RESID 72 (V): CA 66.777 66.777 65.912 0.865 RESID 72 (V): CB 31.349 31.349 30.161 1.188 RESID 72 (V): H 8.362 8.362 8.985 -0.623 RESID 73 (S): N 112.325 112.325 114.161 -1.836 RESID 73 (S): HA 4.007 4.007 4.072 -0.065 RESID 73 (S): C 177.098 177.098 175.443 1.655 RESID 73 (S): CA 62.030 62.030 61.556 0.474 RESID 73 (S): CB 62.717 62.717 63.175 -0.458 RESID 73 (S): H 7.751 7.751 8.385 -0.634 RESID 74 (K): N 120.769 120.769 119.089 1.680 RESID 74 (K): HA 4.012 4.012 4.170 -0.158 RESID 74 (K): C 178.827 178.827 179.130 -0.303 RESID 74 (K): CA 58.879 58.879 58.216 0.663 RESID 74 (K): CB 32.532 32.532 32.754 -0.222 RESID 74 (K): H 7.402 7.402 7.223 0.179 RESID 75 (M): N 122.438 122.438 121.090 1.348 RESID 75 (M): HA 1.930 1.930 2.265 -0.335 RESID 75 (M): C 177.036 177.036 177.268 -0.232 RESID 75 (M): CA 58.624 58.624 58.164 0.459 RESID 75 (M): CB 32.344 32.344 31.798 0.546 RESID 75 (M): H 7.737 7.737 8.111 -0.374 RESID 76 (L): N 114.339 114.339 116.192 -1.853 RESID 76 (L): HA 3.737 3.737 4.123 -0.386 RESID 76 (L): C 177.596 177.596 177.063 0.533 RESID 76 (L): CA 56.513 56.513 54.806 1.707 RESID 76 (L): CB 41.591 41.591 41.079 0.512 RESID 76 (L): H 7.497 7.497 7.462 0.035 RESID 77 (G): N 104.177 104.177 105.787 -1.610 RESID 77 (G): C 174.095 174.095 173.894 0.201 RESID 77 (G): CA 44.540 44.540 44.618 -0.078 RESID 77 (G): H 7.297 7.297 7.549 -0.252 RESID 78 (A): N 124.611 124.611 124.014 0.597 RESID 78 (A): HA 4.325 4.325 4.608 -0.283 RESID 78 (A): C 177.664 177.664 177.155 0.509 RESID 78 (A): CA 52.321 52.321 51.438 0.883 RESID 78 (A): CB 19.084 19.084 20.718 -1.634 RESID 78 (A): H 7.285 7.285 7.859 -0.574 RESID 79 (D): N 121.546 121.546 121.166 0.380 RESID 79 (D): HA 4.427 4.427 4.651 -0.224 RESID 79 (D): C 177.171 177.171 176.039 1.132 RESID 79 (D): CA 55.605 55.605 55.574 0.031 RESID 79 (D): CB 40.492 40.492 40.892 -0.400 RESID 79 (D): H 8.538 8.538 8.777 -0.239 RESID 80 (G): N 109.725 109.725 110.328 -0.603 RESID 80 (G): C 174.559 174.559 173.515 1.044 RESID 80 (G): CA 45.405 45.405 45.053 0.351 RESID 80 (G): H 8.610 8.610 8.372 0.238 RESID 81 (V): N 122.083 122.083 121.076 1.007 RESID 81 (V): HA 3.800 3.800 4.984 -1.184 RESID 81 (V): C 175.283 175.283 174.960 0.323 RESID 81 (V): CA 63.250 63.250 60.582 2.668 RESID 81 (V): CB 31.402 31.402 33.241 -1.839 RESID 81 (V): H 7.489 7.489 7.428 0.061 RESID 82 (T): N 122.356 122.356 120.399 1.957 RESID 82 (T): HA 4.396 4.396 4.525 -0.129 RESID 82 (T): C 174.325 174.325 173.296 1.029 RESID 82 (T): CA 61.072 61.072 61.138 -0.066 RESID 82 (T): CB 70.156 70.156 71.978 -1.822 RESID 82 (T): H 7.864 7.864 8.102 -0.238 RESID 83 (A): N 130.021 130.021 125.672 4.349 RESID 83 (A): HA 3.973 3.973 3.685 0.288 RESID 83 (A): C 177.978 177.978 177.910 0.068 RESID 83 (A): CA 52.948 52.948 53.263 -0.315 RESID 83 (A): CB 18.468 18.468 18.539 -0.071 RESID 83 (A): H 8.729 8.729 8.497 0.232 RESID 84 (G): N 110.093 110.093 110.251 -0.158 RESID 84 (G): C 174.787 174.787 173.803 0.984 RESID 84 (G): CA 45.210 45.210 44.707 0.503 RESID 84 (G): H 8.675 8.675 8.896 -0.221 RESID 85 (S): N 115.189 115.189 115.132 0.057 RESID 85 (S): HA 4.569 4.569 4.343 0.226 RESID 85 (S): C 172.491 172.491 173.757 -1.266 RESID 85 (S): CA 59.099 59.099 57.094 2.005 RESID 85 (S): CB 65.399 65.399 65.433 -0.034 RESID 85 (S): H 7.452 7.452 7.455 -0.003 RESID 86 (V): N 124.331 124.331 123.966 0.365 RESID 86 (V): HA 4.879 4.879 4.473 0.406 RESID 86 (V): C 176.013 176.013 174.170 1.843 RESID 86 (V): CA 62.853 62.853 61.252 1.601 RESID 86 (V): CB 32.239 32.239 32.114 0.126 RESID 86 (V): H 9.431 9.431 8.314 1.117 RESID 87 (L): N 130.783 130.783 131.232 -0.449 RESID 87 (L): HA 4.810 4.810 4.468 0.342 RESID 87 (L): C 173.896 173.896 174.205 -0.309 RESID 87 (L): CA 53.442 53.442 52.529 0.913 RESID 87 (L): CB 46.178 46.178 41.714 4.464 RESID 87 (L): H 9.198 9.198 8.824 0.374 RESID 88 (L): N 128.383 128.383 129.725 -1.342 RESID 88 (L): HA 4.453 4.453 4.373 0.080 RESID 88 (L): C 173.805 173.805 175.629 -1.824 RESID 88 (L): CA 54.418 54.418 54.375 0.043 RESID 88 (L): CB 43.743 43.743 41.013 2.731 RESID 88 (L): H 8.309 8.309 7.969 0.340 RESID 89 (V): N 128.767 128.767 125.767 3.000 RESID 89 (V): HA 3.950 3.950 3.877 0.073 RESID 89 (V): C 174.512 174.512 174.716 -0.204 RESID 89 (V): CA 62.122 62.122 62.039 0.083 RESID 89 (V): CB 32.017 32.017 31.753 0.264 RESID 89 (V): H 8.767 8.767 7.824 0.943 RESID 90 (D): N 126.887 126.887 128.015 -1.128 RESID 90 (D): HA 4.583 4.583 4.597 -0.014 RESID 90 (D): C 175.333 175.333 175.356 -0.023 RESID 90 (D): CA 53.311 53.311 53.176 0.135 RESID 90 (D): CB 42.066 42.066 42.944 -0.878 RESID 90 (D): H 7.857 7.857 8.499 -0.642 RESID 91 (S): N 116.168 116.168 114.325 1.843 RESID 91 (S): HA 4.238 4.238 4.360 -0.122 RESID 91 (S): C 174.271 174.271 174.934 -0.663 RESID 91 (S): CA 58.589 58.589 59.716 -1.127 RESID 91 (S): CB 63.647 63.647 63.578 0.069 RESID 91 (S): H 7.701 7.701 8.297 -0.596 RESID 92 (V): N 124.074 124.074 121.553 2.521 RESID 92 (V): HA 3.711 3.711 3.948 -0.237 RESID 92 (V): C 175.840 175.840 176.085 -0.245 RESID 92 (V): CA 62.687 62.687 62.212 0.475 RESID 92 (V): CB 31.163 31.163 31.405 -0.242 RESID 92 (V): H 7.869 7.869 8.840 -0.971 RESID 93 (N): N 126.619 126.619 124.016 2.603 RESID 93 (N): HA 4.689 4.689 4.729 -0.040 RESID 93 (N): C 174.982 174.982 174.036 0.946 RESID 93 (N): CA 52.616 52.616 52.755 -0.139 RESID 93 (N): CB 40.407 40.407 40.695 -0.288 RESID 93 (N): H 8.336 8.336 8.745 -0.409 RESID 94 (N): N 122.103 122.103 119.049 3.054 RESID 94 (N): HA 4.870 4.870 4.947 -0.077 RESID 94 (N): C 174.382 174.382 175.192 -0.810 RESID 94 (N): CA 53.069 53.069 52.383 0.687 RESID 94 (N): CB 38.126 38.126 38.724 -0.598 RESID 94 (N): H 9.086 9.086 8.812 0.274 RESID 95 (R): N 128.351 128.351 123.613 4.738 RESID 95 (R): HA 4.766 4.766 4.680 0.086 RESID 95 (R): C 177.101 177.101 176.754 0.347 RESID 95 (R): CA 54.709 54.709 55.428 -0.719 RESID 95 (R): CB 29.410 29.410 30.845 -1.435 RESID 95 (R): H 9.282 9.282 9.011 0.271 RESID 96 (T): N 111.421 111.421 116.345 -4.924 RESID 96 (T): HA 4.881 4.881 4.150 0.731 RESID 96 (T): C 174.207 174.207 174.698 -0.491 RESID 96 (T): CA 61.844 61.844 62.530 -0.686 RESID 96 (T): CB 71.436 71.436 69.614 1.822 RESID 96 (T): H 7.879 7.879 7.580 0.299 RESID 97 (N): N 115.266 115.266 118.179 -2.913 RESID 97 (N): HA 4.717 4.717 4.604 0.113 RESID 97 (N): C 175.369 175.369 175.169 0.200 RESID 97 (N): CA 52.774 52.774 53.978 -1.204 RESID 97 (N): CB 37.321 37.321 38.935 -1.614 RESID 97 (N): H 8.256 8.256 8.602 -0.346 RESID 98 (G): N 108.006 108.006 106.089 1.917 RESID 98 (G): C 171.871 171.871 172.520 -0.649 RESID 98 (G): CA 45.397 45.397 44.278 1.119 RESID 98 (G): H 8.190 8.190 7.258 0.932 RESID 99 (S): N 116.352 116.352 116.171 0.181 RESID 99 (S): HA 4.451 4.451 5.429 -0.978 RESID 99 (S): C 172.970 172.970 173.206 -0.236 RESID 99 (S): CA 58.220 58.220 57.443 0.777 RESID 99 (S): CB 63.832 63.832 64.903 -1.071 RESID 99 (S): H 8.513 8.513 8.321 0.192 RESID 100 (L): N 121.645 121.645 119.532 2.113 RESID 100 (L): HA 4.621 4.621 4.925 -0.304 RESID 100 (L): C 175.209 175.209 176.107 -0.898 RESID 100 (L): CA 54.669 54.669 53.313 1.356 RESID 100 (L): CB 45.025 45.025 45.083 -0.058 RESID 100 (L): H 7.654 7.654 8.458 -0.804 RESID 101 (N): N 120.626 120.626 119.953 0.673 RESID 101 (N): HA 4.922 4.922 5.045 -0.123 RESID 101 (N): C 175.370 175.370 175.783 -0.413 RESID 101 (N): CA 52.275 52.275 51.889 0.386 RESID 101 (N): CB 36.776 36.776 37.973 -1.197 RESID 101 (N): H 9.196 9.196 8.770 0.426 RESID 102 (A): N 130.306 130.306 127.179 3.127 RESID 102 (A): HA 3.641 3.641 3.774 -0.133 RESID 102 (A): C 178.968 178.968 177.996 0.972 RESID 102 (A): CA 54.255 54.255 54.186 0.069 RESID 102 (A): CB 18.233 18.233 18.643 -0.410 RESID 102 (A): H 8.444 8.444 8.316 0.128 RESID 103 (A): N 124.649 124.649 120.732 3.917 RESID 103 (A): HA 4.203 4.203 4.008 0.195 RESID 103 (A): C 180.431 180.431 178.859 1.572 RESID 103 (A): CA 55.545 55.545 54.412 1.133 RESID 103 (A): CB 17.534 17.534 18.391 -0.857 RESID 103 (A): H 8.397 8.397 7.634 0.763 RESID 104 (E): N 119.504 119.504 120.260 -0.756 RESID 104 (E): HA 4.076 4.076 3.962 0.114 RESID 104 (E): C 179.225 179.225 177.705 1.520 RESID 104 (E): CA 58.553 58.553 58.754 -0.201 RESID 104 (E): CB 29.870 29.870 28.835 1.035 RESID 104 (E): H 7.489 7.489 8.351 -0.862 RESID 105 (A): N 122.877 122.877 121.172 1.705 RESID 105 (A): HA 2.792 2.792 3.390 -0.598 RESID 105 (A): C 178.157 178.157 179.403 -1.246 RESID 105 (A): CA 55.098 55.098 54.580 0.518 RESID 105 (A): CB 15.570 15.570 17.025 -1.455 RESID 105 (A): H 6.793 6.793 7.286 -0.493 RESID 106 (T): N 115.245 115.245 116.036 -0.791 RESID 106 (T): HA 3.538 3.538 3.813 -0.275 RESID 106 (T): C 175.624 175.624 176.163 -0.539 RESID 106 (T): CA 67.165 67.165 67.093 0.073 RESID 106 (T): CB 68.903 68.903 68.768 0.135 RESID 106 (T): H 8.073 8.073 8.150 -0.077 RESID 107 (E): N 121.514 121.514 121.626 -0.112 RESID 107 (E): HA 3.937 3.937 3.954 -0.017 RESID 107 (E): C 178.498 178.498 178.554 -0.056 RESID 107 (E): CA 59.365 59.365 59.685 -0.320 RESID 107 (E): CB 28.844 28.844 29.008 -0.164 RESID 107 (E): H 8.091 8.091 8.015 0.076 RESID 108 (T): N 116.209 116.209 117.909 -1.700 RESID 108 (T): HA 3.935 3.935 4.085 -0.150 RESID 108 (T): C 176.043 176.043 176.521 -0.478 RESID 108 (T): CA 67.202 67.202 66.827 0.375 RESID 108 (T): CB 68.304 68.304 68.612 -0.308 RESID 108 (T): H 7.764 7.764 7.715 0.050 RESID 109 (L): N 125.420 125.420 122.799 2.621 RESID 109 (L): HA 4.056 4.056 3.899 0.157 RESID 109 (L): C 178.034 178.034 178.842 -0.808 RESID 109 (L): CA 58.424 58.424 58.520 -0.096 RESID 109 (L): CB 41.377 41.377 41.426 -0.049 RESID 109 (L): H 7.919 7.919 8.641 -0.722 RESID 110 (R): N 117.180 117.180 117.543 -0.363 RESID 110 (R): HA 3.651 3.651 3.802 -0.151 RESID 110 (R): C 178.921 178.921 179.113 -0.192 RESID 110 (R): CA 60.916 60.916 59.841 1.075 RESID 110 (R): CB 30.194 30.194 29.819 0.375 RESID 110 (R): H 8.347 8.347 7.822 0.525 RESID 111 (N): N 117.043 117.043 117.906 -0.863 RESID 111 (N): HA 4.418 4.418 4.515 -0.097 RESID 111 (N): C 177.600 177.600 177.395 0.205 RESID 111 (N): CA 56.229 56.229 55.906 0.323 RESID 111 (N): CB 38.131 38.131 38.655 -0.524 RESID 111 (N): H 8.091 8.091 7.807 0.284 RESID 112 (A): N 123.200 123.200 123.169 0.031 RESID 112 (A): HA 4.265 4.265 4.148 0.117 RESID 112 (A): C 179.976 179.976 179.428 0.548 RESID 112 (A): CA 54.637 54.637 54.888 -0.251 RESID 112 (A): CB 17.311 17.311 18.640 -1.329 RESID 112 (A): H 8.345 8.345 8.364 -0.019 RESID 113 (L): N 117.742 117.742 118.470 -0.728 RESID 113 (L): HA 4.083 4.083 4.133 -0.050 RESID 113 (L): C 177.609 177.609 179.174 -1.565 RESID 113 (L): CA 56.673 56.673 57.469 -0.796 RESID 113 (L): CB 43.640 43.640 40.716 2.924 RESID 113 (L): H 7.964 7.964 8.734 -0.770 RESID 114 (A): N 121.983 121.983 121.870 0.113 RESID 114 (A): HA 4.327 4.327 4.014 0.313 RESID 114 (A): C 179.237 179.237 179.289 -0.052 RESID 114 (A): CA 54.112 54.112 54.880 -0.768 RESID 114 (A): CB 18.907 18.907 18.561 0.346 RESID 114 (A): H 8.072 8.072 7.821 0.251 RESID 115 (N): N 115.929 115.929 115.284 0.645 RESID 115 (N): HA 4.526 4.526 4.489 0.037 RESID 115 (N): C 175.964 175.964 176.184 -0.220 RESID 115 (N): CA 54.774 54.774 55.375 -0.601 RESID 115 (N): CB 38.663 38.663 38.562 0.101 RESID 115 (N): H 8.203 8.203 8.025 0.178 RESID 116 (N): N 117.051 117.051 116.073 0.978 RESID 116 (N): HA 4.482 4.482 4.732 -0.250 RESID 116 (N): C 175.675 175.675 176.127 -0.452 RESID 116 (N): CA 55.278 55.278 53.183 2.095 RESID 116 (N): CB 39.503 39.503 38.867 0.636 RESID 116 (N): H 7.977 7.977 7.453 0.524 RESID 117 (G): N 105.952 105.952 108.186 -2.234 RESID 117 (G): C 174.365 174.365 175.082 -0.717 RESID 117 (G): CA 46.066 46.066 46.645 -0.579 RESID 117 (G): H 8.180 8.180 7.758 0.422 RESID 118 (K): N 118.473 118.473 118.898 -0.425 RESID 118 (K): HA 4.036 4.036 4.115 -0.079 RESID 118 (K): C 175.620 175.620 176.931 -1.311 RESID 118 (K): CA 58.039 58.039 57.893 0.146 RESID 118 (K): CB 32.592 32.592 32.459 0.133 RESID 118 (K): H 7.721 7.721 7.253 0.468 RESID 119 (F): N 114.490 114.490 117.294 -2.804 RESID 119 (F): HA 5.016 5.016 5.303 -0.287 RESID 119 (F): C 176.477 176.477 176.651 -0.174 RESID 119 (F): CA 56.762 56.762 56.822 -0.060 RESID 119 (F): CB 42.443 42.443 40.604 1.839 RESID 119 (F): H 8.252 8.252 7.727 0.525 RESID 120 (T): N 118.873 118.873 118.810 0.063 RESID 120 (T): HA 4.425 4.425 4.680 -0.255 RESID 120 (T): C 173.337 173.337 173.140 0.197 RESID 120 (T): CA 62.038 62.038 61.465 0.573 RESID 120 (T): CB 70.090 70.090 69.759 0.331 RESID 120 (T): H 8.539 8.539 8.862 -0.323 RESID 121 (L): N 126.426 126.426 128.752 -2.326 RESID 121 (L): HA 5.092 5.092 4.808 0.284 RESID 121 (L): C 178.286 178.286 176.958 1.328 RESID 121 (L): CA 54.089 54.089 53.961 0.128 RESID 121 (L): CB 41.860 41.860 42.431 -0.571 RESID 121 (L): H 8.956 8.956 8.635 0.321 RESID 122 (V): N 123.765 123.765 119.232 4.533 RESID 122 (V): HA 3.947 3.947 4.217 -0.270 RESID 122 (V): C 176.891 176.891 175.031 1.860 RESID 122 (V): CA 63.412 63.412 61.004 2.408 RESID 122 (V): CB 32.472 32.472 33.457 -0.985 RESID 122 (V): H 7.932 7.932 7.680 0.252 RESID 123 (S): N 127.276 127.276 118.512 8.764 RESID 123 (S): HA 4.445 4.445 4.542 -0.097 RESID 123 (S): C 174.560 174.560 174.981 -0.421 RESID 123 (S): CA 57.975 57.975 57.219 0.756 RESID 123 (S): CB 65.428 65.428 65.213 0.215 RESID 123 (S): H 9.131 9.131 8.173 0.958 RESID 124 (A): N 124.708 124.708 125.441 -0.733 RESID 124 (A): HA 4.058 4.058 4.148 -0.090 RESID 124 (A): C 180.757 180.757 178.917 1.840 RESID 124 (A): CA 55.379 55.379 54.898 0.481 RESID 124 (A): CB 18.026 18.026 18.388 -0.362 RESID 124 (A): H 9.028 9.028 8.783 0.245 RESID 125 (Q): N 118.359 118.359 116.568 1.791 RESID 125 (Q): HA 4.101 4.101 4.029 0.072 RESID 125 (Q): C 178.419 178.419 176.917 1.502 RESID 125 (Q): CA 59.253 59.253 58.168 1.085 RESID 125 (Q): CB 28.174 28.174 27.937 0.237 RESID 125 (Q): H 8.594 8.594 8.853 -0.259 RESID 126 (Q): N 120.054 120.054 117.182 2.872 RESID 126 (Q): HA 3.983 3.983 4.254 -0.271 RESID 126 (Q): C 179.090 179.090 177.675 1.415 RESID 126 (Q): CA 58.929 58.929 57.753 1.176 RESID 126 (Q): CB 29.084 29.084 30.040 -0.956 RESID 126 (Q): H 7.907 7.907 7.705 0.202 RESID 127 (L): N 119.998 119.998 122.688 -2.690 RESID 127 (L): HA 3.937 3.937 4.123 -0.186 RESID 127 (L): C 177.893 177.893 178.305 -0.412 RESID 127 (L): CA 58.050 58.050 58.301 -0.251 RESID 127 (L): CB 41.704 41.704 41.431 0.273 RESID 127 (L): H 8.100 8.100 8.657 -0.557 RESID 128 (S): N 114.373 114.373 114.743 -0.370 RESID 128 (S): C 177.333 177.333 176.790 0.543 RESID 128 (S): CA 62.123 62.123 61.379 0.744 RESID 128 (S): CB 62.821 62.821 63.159 -0.338 RESID 128 (S): H 8.258 8.258 8.171 0.087 RESID 129 (M): N 120.405 120.405 121.447 -1.042 RESID 129 (M): HA 4.246 4.246 4.062 0.184 RESID 129 (M): C 178.083 178.083 178.254 -0.171 RESID 129 (M): CA 58.410 58.410 58.366 0.044 RESID 129 (M): CB 32.333 32.333 31.961 0.372 RESID 129 (M): H 7.918 7.918 7.741 0.177 RESID 130 (A): N 122.811 122.811 122.076 0.735 RESID 130 (A): HA 4.113 4.113 3.836 0.277 RESID 130 (A): C 180.056 180.056 179.398 0.658 RESID 130 (A): CA 55.068 55.068 55.335 -0.267 RESID 130 (A): CB 19.307 19.307 18.002 1.305 RESID 130 (A): H 8.023 8.023 8.824 -0.801 RESID 131 (K): N 115.973 115.973 118.566 -2.593 RESID 131 (K): HA 3.710 3.710 3.826 -0.116 RESID 131 (K): C 178.321 178.321 179.408 -1.087 RESID 131 (K): CA 60.930 60.930 60.307 0.623 RESID 131 (K): CB 32.371 32.371 32.204 0.167 RESID 131 (K): H 8.216 8.216 8.089 0.127 RESID 132 (Q): N 118.311 118.311 118.083 0.228 RESID 132 (Q): HA 4.209 4.209 4.205 0.004 RESID 132 (Q): C 180.031 180.031 178.898 1.133 RESID 132 (Q): CA 59.139 59.139 58.518 0.621 RESID 132 (Q): CB 28.753 28.753 28.837 -0.084 RESID 132 (Q): H 7.814 7.814 7.668 0.146 RESID 133 (Q): N 119.817 119.817 117.634 2.183 RESID 133 (Q): HA 4.061 4.061 4.030 0.031 RESID 133 (Q): C 177.492 177.492 178.137 -0.645 RESID 133 (Q): CA 58.553 58.553 58.457 0.096 RESID 133 (Q): CB 28.441 28.441 28.853 -0.412 RESID 133 (Q): H 8.184 8.184 8.336 -0.152 RESID 134 (L): N 118.048 118.048 116.922 1.126 RESID 134 (L): HA 4.387 4.387 4.338 0.049 RESID 134 (L): C 177.011 177.011 178.147 -1.136 RESID 134 (L): CA 54.643 54.643 55.890 -1.247 RESID 134 (L): CB 42.590 42.590 42.881 -0.291 RESID 134 (L): H 7.537 7.537 7.861 -0.324 RESID 135 (G): N 107.930 107.930 105.625 2.305 RESID 135 (G): C 174.507 174.507 174.810 -0.303 RESID 135 (G): CA 46.108 46.108 45.294 0.814 RESID 135 (G): H 7.808 7.808 7.994 -0.186 RESID 136 (L): N 120.357 120.357 122.207 -1.850 RESID 136 (L): HA 4.541 4.541 4.306 0.235 RESID 136 (L): C 176.560 176.560 176.204 0.356 RESID 136 (L): CA 53.594 53.594 55.063 -1.469 RESID 136 (L): CB 42.991 42.991 42.910 0.081 RESID 136 (L): H 8.074 8.074 7.942 0.132 RESID 137 (S): N 118.417 118.417 112.634 5.783 RESID 137 (S): HA 4.730 4.730 4.816 -0.086 RESID 137 (S): C 174.656 174.656 173.667 0.989 RESID 137 (S): CA 56.467 56.467 56.121 0.346 RESID 137 (S): CB 63.455 63.455 64.692 -1.237 RESID 137 (S): H 8.852 8.852 8.465 0.387 RESID 138 (P): HA 4.225 4.225 4.254 -0.029 RESID 138 (P): C 177.560 177.560 176.480 1.080 RESID 138 (P): CA 65.266 65.266 64.423 0.843 RESID 138 (P): CB 32.096 32.096 32.242 -0.146 RESID 139 (Q): N 113.852 113.852 113.880 -0.028 RESID 139 (Q): HA 4.273 4.273 4.293 -0.020 RESID 139 (Q): C 176.293 176.293 177.187 -0.894 RESID 139 (Q): CA 56.073 56.073 56.872 -0.799 RESID 139 (Q): CB 28.734 28.734 29.655 -0.921 RESID 139 (Q): H 8.024 8.024 7.879 0.145 RESID 140 (D): N 121.584 121.584 120.375 1.209 RESID 140 (D): HA 4.590 4.590 4.446 0.144 RESID 140 (D): C 176.407 176.407 176.359 0.048 RESID 140 (D): CA 55.012 55.012 56.081 -1.069 RESID 140 (D): CB 41.841 41.841 41.542 0.298 RESID 140 (D): H 7.657 7.657 7.854 -0.197 RESID 141 (S): N 117.327 117.327 111.040 6.287 RESID 141 (S): HA 4.581 4.581 4.254 0.327 RESID 141 (S): C 174.638 174.638 175.192 -0.554 RESID 141 (S): CA 57.729 57.729 59.771 -2.042 RESID 141 (S): CB 64.396 64.396 63.285 1.111 RESID 141 (S): H 8.479 8.479 7.532 0.947 RESID 142 (L): N 121.973 121.973 121.384 0.589 RESID 142 (L): HA 4.100 4.100 4.213 -0.113 RESID 142 (L): C 177.284 177.284 178.266 -0.982 RESID 142 (L): CA 55.774 55.774 56.068 -0.294 RESID 142 (L): CB 41.260 41.260 42.130 -0.870 RESID 142 (L): H 9.184 9.184 9.049 0.135 RESID 143 (G): N 105.047 105.047 105.775 -0.728 RESID 143 (G): C 174.932 174.932 174.253 0.679 RESID 143 (G): CA 46.219 46.219 46.404 -0.185 RESID 143 (G): H 8.279 8.279 8.901 -0.622 RESID 144 (T): N 113.208 113.208 114.352 -1.144 RESID 144 (T): HA 4.406 4.406 4.578 -0.172 RESID 144 (T): C 174.957 174.957 174.519 0.438 RESID 144 (T): CA 61.005 61.005 60.848 0.157 RESID 144 (T): CB 70.202 70.202 71.010 -0.808 RESID 144 (T): H 7.650 7.650 7.659 -0.009 RESID 145 (R): N 125.189 125.189 127.178 -1.989 RESID 145 (R): HA 4.021 4.021 4.162 -0.141 RESID 145 (R): C 177.630 177.630 178.538 -0.908 RESID 145 (R): CA 59.676 59.676 59.245 0.431 RESID 145 (R): CB 29.891 29.891 29.461 0.430 RESID 145 (R): H 8.758 8.758 8.860 -0.102 RESID 146 (S): N 112.109 112.109 113.407 -1.298 RESID 146 (S): HA 4.097 4.097 4.253 -0.156 RESID 146 (S): C 177.531 177.531 176.313 1.218 RESID 146 (S): CA 61.516 61.516 61.970 -0.454 RESID 146 (S): CB 62.210 62.210 62.577 -0.367 RESID 146 (S): H 8.443 8.443 8.693 -0.250 RESID 147 (K): N 122.809 122.809 122.031 0.778 RESID 147 (K): HA 4.170 4.170 4.125 0.045 RESID 147 (K): C 177.856 177.856 178.675 -0.819 RESID 147 (K): CA 58.686 58.686 59.182 -0.496 RESID 147 (K): CB 32.413 32.413 32.542 -0.129 RESID 147 (K): H 7.444 7.444 8.118 -0.674 RESID 148 (A): N 121.555 121.555 123.061 -1.506 RESID 148 (A): HA 3.890 3.890 4.143 -0.253 RESID 148 (A): C 179.284 179.284 179.627 -0.343 RESID 148 (A): CA 55.571 55.571 55.002 0.569 RESID 148 (A): CB 19.343 19.343 18.337 1.006 RESID 148 (A): H 8.013 8.013 8.275 -0.262 RESID 149 (I): N 116.550 116.550 119.350 -2.800 RESID 149 (I): HA 3.530 3.530 3.614 -0.084 RESID 149 (I): C 177.584 177.584 178.118 -0.534 RESID 149 (I): CA 65.002 65.002 65.545 -0.543 RESID 149 (I): CB 37.656 37.656 37.880 -0.224 RESID 149 (I): H 8.293 8.293 8.753 -0.460 RESID 150 (G): N 106.997 106.997 108.523 -1.526 RESID 150 (G): C 176.883 176.883 175.996 0.887 RESID 150 (G): CA 47.324 47.324 47.336 -0.012 RESID 150 (G): H 7.680 7.680 8.475 -0.795 RESID 151 (I): N 122.296 122.296 122.442 -0.146 RESID 151 (I): HA 3.540 3.540 3.569 -0.029 RESID 151 (I): C 177.367 177.367 177.774 -0.407 RESID 151 (I): CA 64.875 64.875 64.819 0.056 RESID 151 (I): CB 37.416 37.416 38.112 -0.696 RESID 151 (I): H 8.077 8.077 7.666 0.411 RESID 152 (A): N 120.866 120.866 121.848 -0.982 RESID 152 (A): HA 3.806 3.806 3.890 -0.084 RESID 152 (A): C 179.805 179.805 179.562 0.243 RESID 152 (A): CA 55.189 55.189 55.473 -0.284 RESID 152 (A): CB 19.407 19.407 18.375 1.032 RESID 152 (A): H 8.530 8.530 8.639 -0.109 RESID 153 (R): N 116.459 116.459 115.197 1.262 RESID 153 (R): HA 4.072 4.072 4.169 -0.097 RESID 153 (R): C 179.432 179.432 178.155 1.277 RESID 153 (R): CA 59.251 59.251 58.144 1.107 RESID 153 (R): CB 29.964 29.964 30.473 -0.509 RESID 153 (R): H 8.564 8.564 8.163 0.401 RESID 154 (N): N 119.152 119.152 116.307 2.845 RESID 154 (N): HA 4.440 4.440 4.575 -0.135 RESID 154 (N): C 177.180 177.180 176.217 0.963 RESID 154 (N): CA 56.527 56.527 54.632 1.895 RESID 154 (N): CB 39.322 39.322 38.565 0.757 RESID 154 (N): H 7.674 7.674 7.975 -0.301 RESID 155 (V): N 109.163 109.163 116.011 -6.848 RESID 155 (V): HA 4.450 4.450 4.138 0.312 RESID 155 (V): C 175.169 175.169 175.793 -0.624 RESID 155 (V): CA 60.901 60.901 61.982 -1.081 RESID 155 (V): CB 31.930 31.930 33.165 -1.235 RESID 155 (V): H 7.754 7.754 7.607 0.147 RESID 156 (G): N 109.022 109.022 107.468 1.554 RESID 156 (G): C 174.628 174.628 173.319 1.309 RESID 156 (G): CA 45.937 45.937 45.179 0.758 RESID 156 (G): H 7.590 7.590 7.842 -0.252 RESID 157 (A): N 120.391 120.391 121.368 -0.977 RESID 157 (A): HA 4.118 4.118 4.642 -0.524 RESID 157 (A): C 176.377 176.377 175.482 0.895 RESID 157 (A): CA 51.492 51.492 50.411 1.081 RESID 157 (A): CB 19.781 19.781 21.389 -1.608 RESID 157 (A): H 8.266 8.266 8.071 0.195 RESID 158 (H): N 119.967 119.967 117.093 2.874 RESID 158 (H): HA 4.493 4.493 4.925 -0.432 RESID 158 (H): C 175.363 175.363 175.313 0.050 RESID 158 (H): CA 56.433 56.433 58.127 -1.694 RESID 158 (H): CB 31.757 31.757 32.416 -0.659 RESID 158 (H): H 8.808 8.808 9.183 -0.375 RESID 159 (Y): N 115.212 115.212 114.781 0.431 RESID 159 (Y): HA 5.720 5.720 4.797 0.923 RESID 159 (Y): C 174.383 174.383 174.530 -0.147 RESID 159 (Y): CA 55.652 55.652 57.252 -1.600 RESID 159 (Y): CB 44.483 44.483 42.311 2.172 RESID 159 (Y): H 7.873 7.873 7.997 -0.124 RESID 160 (V): N 120.870 120.870 119.079 1.791 RESID 160 (V): HA 4.793 4.793 4.720 0.073 RESID 160 (V): C 173.032 173.032 174.044 -1.012 RESID 160 (V): CA 60.534 60.534 60.610 -0.076 RESID 160 (V): CB 35.619 35.619 36.440 -0.821 RESID 160 (V): H 8.907 8.907 8.947 -0.040 RESID 161 (L): N 127.713 127.713 129.379 -1.666 RESID 161 (L): HA 5.227 5.227 4.967 0.260 RESID 161 (L): C 175.029 175.029 174.969 0.060 RESID 161 (L): CA 53.214 53.214 53.349 -0.135 RESID 161 (L): CB 45.443 45.443 42.820 2.623 RESID 161 (L): H 8.679 8.679 8.981 -0.302 RESID 162 (Y): N 129.946 129.946 129.184 0.762 RESID 162 (Y): HA 4.859 4.859 4.650 0.209 RESID 162 (Y): C 174.999 174.999 174.731 0.268 RESID 162 (Y): CA 57.483 57.483 59.214 -1.731 RESID 162 (Y): CB 40.900 40.900 38.295 2.604 RESID 162 (Y): H 9.401 9.401 9.621 -0.220 RESID 163 (S): N 116.344 116.344 118.589 -2.245 RESID 163 (S): HA 5.549 5.549 5.427 0.122 RESID 163 (S): C 173.621 173.621 173.699 -0.078 RESID 163 (S): CA 58.315 58.315 56.555 1.760 RESID 163 (S): CB 66.774 66.774 64.703 2.071 RESID 163 (S): H 8.765 8.765 8.106 0.659 RESID 164 (S): N 114.581 114.581 115.351 -0.770 RESID 164 (S): HA 5.174 5.174 5.004 0.170 RESID 164 (S): C 172.210 172.210 172.533 -0.323 RESID 164 (S): CA 56.728 56.728 57.788 -1.060 RESID 164 (S): CB 66.224 66.224 65.829 0.395 RESID 164 (S): H 8.942 8.942 8.408 0.534 RESID 165 (A): N 126.629 126.629 121.608 5.021 RESID 165 (A): HA 5.470 5.470 5.623 -0.153 RESID 165 (A): C 174.550 174.550 175.962 -1.412 RESID 165 (A): CA 49.481 49.481 51.350 -1.869 RESID 165 (A): CB 20.010 20.010 22.317 -2.307 RESID 165 (A): H 8.780 8.780 7.947 0.833 RESID 166 (S): N 117.524 117.524 118.403 -0.879 RESID 166 (S): HA 4.440 4.440 4.823 -0.383 RESID 166 (S): C 172.972 172.972 174.236 -1.264 RESID 166 (S): CA 56.699 56.699 56.275 0.424 RESID 166 (S): CB 66.218 66.218 66.238 -0.020 RESID 166 (S): H 9.376 9.376 8.951 0.425 RESID 167 (G): N 108.113 108.113 109.666 -1.553 RESID 167 (G): C 173.509 173.509 173.249 0.260 RESID 167 (G): CA 45.163 45.163 46.132 -0.969 RESID 167 (G): H 8.279 8.279 8.729 -0.450 RESID 168 (N): N 123.082 123.082 118.355 4.727 RESID 168 (N): HA 4.488 4.488 4.955 -0.467 RESID 168 (N): C 177.496 177.496 175.155 2.341 RESID 168 (N): CA 52.716 52.716 51.843 0.873 RESID 168 (N): CB 39.785 39.785 41.105 -1.320 RESID 168 (N): H 8.530 8.530 7.843 0.687 RESID 169 (V): N 125.917 125.917 125.773 0.144 RESID 169 (V): HA 3.681 3.681 3.891 -0.210 RESID 169 (V): C 175.643 175.643 176.667 -1.024 RESID 169 (V): CA 64.759 64.759 65.358 -0.599 RESID 169 (V): CB 31.835 31.835 32.389 -0.554 RESID 169 (V): H 8.959 8.959 8.588 0.371 RESID 170 (N): N 118.750 118.750 116.707 2.043 RESID 170 (N): HA 4.521 4.521 4.289 0.232 RESID 170 (N): C 175.588 175.588 173.803 1.785 RESID 170 (N): CA 54.993 54.993 55.367 -0.374 RESID 170 (N): CB 38.803 38.803 38.845 -0.042 RESID 170 (N): H 8.553 8.553 8.113 0.440 RESID 171 (A): N 120.265 120.265 119.726 0.539 RESID 171 (A): HA 4.722 4.722 4.428 0.294 RESID 171 (A): C 172.344 172.344 174.404 -2.060 RESID 171 (A): CA 51.087 51.087 49.549 1.538 RESID 171 (A): CB 18.119 18.119 20.115 -1.996 RESID 171 (A): H 7.726 7.726 7.193 0.533 RESID 172 (P): HA 4.671 4.671 4.902 -0.231 RESID 172 (P): C 175.260 175.260 176.087 -0.827 RESID 172 (P): CA 63.708 63.708 61.612 2.096 RESID 172 (P): CB 32.842 32.842 33.675 -0.834 RESID 173 (T): N 115.724 115.724 116.882 -1.158 RESID 173 (T): HA 4.610 4.610 4.539 0.071 RESID 173 (T): C 173.912 173.912 173.983 -0.071 RESID 173 (T): CA 61.959 61.959 63.529 -1.570 RESID 173 (T): CB 70.177 70.177 68.822 1.355 RESID 173 (T): H 8.795 8.795 9.040 -0.245 RESID 174 (L): N 129.818 129.818 130.878 -1.060 RESID 174 (L): HA 5.173 5.173 5.249 -0.076 RESID 174 (L): C 174.373 174.373 175.642 -1.269 RESID 174 (L): CA 53.342 53.342 54.025 -0.683 RESID 174 (L): CB 44.696 44.696 42.563 2.133 RESID 174 (L): H 9.348 9.348 9.289 0.059 RESID 175 (Q): N 124.824 124.824 128.010 -3.186 RESID 175 (Q): HA 5.249 5.249 4.695 0.554 RESID 175 (Q): C 175.058 175.058 175.335 -0.277 RESID 175 (Q): CA 54.216 54.216 55.592 -1.376 RESID 175 (Q): CB 32.040 32.040 29.176 2.864 RESID 175 (Q): H 9.125 9.125 8.822 0.303 RESID 176 (M): N 121.856 121.856 124.325 -2.469 RESID 176 (M): HA 5.566 5.566 5.280 0.286 RESID 176 (M): C 175.098 175.098 175.420 -0.322 RESID 176 (M): CA 54.701 54.701 54.974 -0.273 RESID 176 (M): CB 38.939 38.939 37.349 1.589 RESID 176 (M): H 8.568 8.568 8.975 -0.407 RESID 177 (Q): N 118.183 118.183 120.637 -2.454 RESID 177 (Q): HA 5.036 5.036 4.692 0.344 RESID 177 (Q): C 173.115 173.115 173.288 -0.173 RESID 177 (Q): CA 55.541 55.541 56.024 -0.483 RESID 177 (Q): CB 33.539 33.539 32.959 0.580 RESID 177 (Q): H 9.143 9.143 9.010 0.133 RESID 178 (L): N 125.893 125.893 129.691 -3.798 RESID 178 (L): HA 5.226 5.226 5.433 -0.207 RESID 178 (L): C 173.835 173.835 174.915 -1.080 RESID 178 (L): CA 53.629 53.629 53.773 -0.144 RESID 178 (L): CB 45.966 45.966 44.309 1.657 RESID 178 (L): H 9.370 9.370 9.567 -0.197 RESID 179 (M): N 128.662 128.662 126.699 1.963 RESID 179 (M): HA 5.302 5.302 5.141 0.161 RESID 179 (M): C 175.640 175.640 174.590 1.050 RESID 179 (M): CA 54.025 54.025 54.406 -0.381 RESID 179 (M): CB 37.724 37.724 34.501 3.223 RESID 179 (M): H 9.795 9.795 8.639 1.156 RESID 180 (L): N 129.401 129.401 128.473 0.928 RESID 180 (L): HA 4.597 4.597 4.113 0.484 RESID 180 (L): C 176.629 176.629 175.769 0.860 RESID 180 (L): CA 54.600 54.600 54.737 -0.137 RESID 180 (L): CB 43.561 43.561 41.475 2.086 RESID 180 (L): H 9.019 9.019 8.998 0.021 RESID 181 (V): N 130.670 130.670 126.745 3.925 RESID 181 (V): HA 3.304 3.304 3.847 -0.543 RESID 181 (V): C 176.273 176.273 176.601 -0.328 RESID 181 (V): CA 66.944 66.944 64.370 2.574 RESID 181 (V): CB 31.684 31.684 32.360 -0.676 RESID 181 (V): H 7.959 7.959 8.165 -0.206 RESID 182 (Q): N 115.912 115.912 117.729 -1.817 RESID 182 (Q): HA 3.982 3.982 4.051 -0.069 RESID 182 (Q): C 176.209 176.209 176.876 -0.667 RESID 182 (Q): CA 58.952 58.952 57.817 1.135 RESID 182 (Q): CB 29.156 29.156 28.681 0.475 RESID 182 (Q): H 8.373 8.373 8.160 0.213 RESID 183 (T): N 100.063 100.063 107.222 -7.159 RESID 183 (T): HA 4.585 4.585 4.454 0.131 RESID 183 (T): C 176.095 176.095 175.652 0.443 RESID 183 (T): CA 60.321 60.321 62.125 -1.804 RESID 183 (T): CB 71.074 71.074 71.676 -0.602 RESID 183 (T): H 6.533 6.533 7.347 -0.814 RESID 184 (G): N 111.971 111.971 113.297 -1.326 RESID 184 (G): C 173.110 173.110 172.921 0.189 RESID 184 (G): CA 45.914 45.914 45.235 0.679 RESID 184 (G): H 8.490 8.490 8.614 -0.124 RESID 185 (E): N 118.233 118.233 118.035 0.198 RESID 185 (E): HA 4.320 4.320 4.679 -0.359 RESID 185 (E): C 175.662 175.662 175.439 0.223 RESID 185 (E): CA 55.482 55.482 53.839 1.643 RESID 185 (E): CB 31.430 31.430 31.924 -0.493 RESID 185 (E): H 7.600 7.600 7.608 -0.008 RESID 186 (I): N 123.086 123.086 122.282 0.804 RESID 186 (I): HA 4.561 4.561 4.450 0.111 RESID 186 (I): C 177.050 177.050 176.733 0.317 RESID 186 (I): CA 59.694 59.694 60.204 -0.510 RESID 186 (I): CB 35.584 35.584 36.794 -1.210 RESID 186 (I): H 8.821 8.821 8.666 0.154 RESID 187 (I): N 123.581 123.581 124.053 -0.472 RESID 187 (I): HA 4.559 4.559 4.510 0.049 RESID 187 (I): C 175.495 175.495 174.510 0.985 RESID 187 (I): CA 60.955 60.955 61.888 -0.933 RESID 187 (I): CB 39.334 39.334 39.944 -0.610 RESID 187 (I): H 8.785 8.785 8.971 -0.186 RESID 188 (W): N 121.352 121.352 121.096 0.256 RESID 188 (W): HA 4.532 4.532 5.014 -0.482 RESID 188 (W): C 173.125 173.125 174.081 -0.956 RESID 188 (W): CA 59.075 59.075 56.833 2.242 RESID 188 (W): CB 31.348 31.348 33.076 -1.728 RESID 188 (W): H 7.691 7.691 7.831 -0.140 RESID 189 (S): N 121.263 121.263 117.297 3.966 RESID 189 (S): HA 4.536 4.536 3.883 0.653 RESID 189 (S): C 171.152 171.152 171.700 -0.548 RESID 189 (S): CA 56.768 56.768 56.006 0.762 RESID 189 (S): CB 65.792 65.792 66.062 -0.270 RESID 189 (S): H 6.981 6.981 7.554 -0.573 RESID 190 (G): N 107.507 107.507 105.057 2.450 RESID 190 (G): C 171.156 171.156 171.876 -0.720 RESID 190 (G): CA 45.040 45.040 45.103 -0.063 RESID 190 (G): H 7.815 7.815 8.210 -0.395 RESID 191 (K): N 119.422 119.422 118.052 1.370 RESID 191 (K): HA 5.649 5.649 5.512 0.137 RESID 191 (K): C 175.758 175.758 174.903 0.855 RESID 191 (K): CA 54.875 54.875 55.167 -0.292 RESID 191 (K): CB 36.761 36.761 36.370 0.391 RESID 191 (K): H 8.293 8.293 8.312 -0.019 RESID 192 (G): N 110.603 110.603 107.328 3.275 RESID 192 (G): C 171.192 171.192 172.746 -1.554 RESID 192 (G): CA 45.379 45.379 45.568 -0.189 RESID 192 (G): H 8.914 8.914 8.371 0.543 RESID 193 (A): N 125.444 125.444 128.908 -3.464 RESID 193 (A): HA 4.685 4.685 4.997 -0.312 RESID 193 (A): C 176.861 176.861 177.577 -0.716 RESID 193 (A): CA 52.205 52.205 52.049 0.156 RESID 193 (A): CB 20.243 20.243 19.378 0.865 RESID 193 (A): H 8.360 8.360 8.455 -0.095 RESID 194 (V): N 122.659 122.659 122.557 0.102 RESID 194 (V): HA 4.220 4.220 4.235 -0.015 RESID 194 (V): C 175.385 175.385 174.553 0.832 RESID 194 (V): CA 61.252 61.252 60.566 0.686 RESID 194 (V): CB 32.846 32.846 34.465 -1.619 RESID 194 (V): H 8.279 8.279 8.790 -0.511 RESID 195 (S): N 122.496 122.496 117.625 4.871 RESID 195 (S): HA 4.769 4.769 4.508 0.261 RESID 195 (S): C 174.298 174.298 172.846 1.452 RESID 195 (S): CA 57.364 57.364 56.559 0.805 RESID 195 (S): CB 64.988 64.988 64.608 0.380 RESID 195 (S): H 9.140 9.140 7.867 1.273 RESID 196 (Q): N 122.315 122.315 120.609 1.706 RESID 196 (Q): HA 4.530 4.530 4.114 0.415 RESID 196 (Q): C 175.370 175.370 174.911 0.459 RESID 196 (Q): CA 56.084 56.084 54.817 1.267 RESID 196 (Q): CB 30.901 30.901 29.992 0.909 RESID 196 (Q): H 8.700 8.700 8.401 0.299 N HA C CA CB H RESID 4 (M): -1.051 0.534 1.149 -1.611 2.108 -0.773 RESID 5 (V): 6.188 -0.238 0.438 -0.135 -1.425 0.277 RESID 6 (G): 5.018 ----- 0.709 -0.224 ----- 0.886 RESID 7 (Q): 0.184 ----- 0.264 0.973 -0.342 0.030 RESID 8 (R): 4.411 0.234 0.392 -0.966 2.480 -0.354 RESID 9 (E): 6.401 ----- -0.258 -2.506 -0.637 0.185 RESID 12 (P): ----- -0.180 0.214 0.057 -0.278 ----- RESID 13 (V): 0.139 -0.221 0.966 0.488 0.083 0.198 RESID 14 (E): 1.408 -0.287 0.422 0.346 -1.133 0.014 RESID 15 (E): ----- -0.208 0.692 0.091 -0.864 ----- RESID 16 (V): -0.884 0.119 0.012 -0.346 0.625 -0.170 RESID 17 (K): -2.276 -0.070 -1.134 -0.528 0.544 -0.076 RESID 23 (P): ----- 0.011 0.902 -0.192 -0.139 ----- RESID 24 (A): -2.718 -0.395 0.955 0.834 -0.381 -0.113 RESID 25 (E): -3.598 -0.019 -0.054 0.305 -1.187 -0.226 RESID 29 (P): ----- -0.233 ----- 0.738 -1.622 ----- RESID 30 (V): 1.088 ----- ----- -0.875 -0.613 -0.036 RESID 31 (P): ----- ----- 0.559 ----- ----- ----- RESID 32 (T): -0.989 -0.165 0.126 -0.082 0.388 -0.189 RESID 33 (V): -2.199 ----- 0.049 -0.880 0.473 -0.171 RESID 34 (P): ----- -0.443 1.004 0.206 -0.302 ----- RESID 35 (S): -0.102 -0.288 1.478 0.216 -0.795 0.141 RESID 36 (V): -2.682 ----- 0.112 -0.910 0.465 -0.288 RESID 37 (P): ----- -0.094 0.957 0.341 -0.046 ----- RESID 38 (T): -1.944 -0.252 0.614 -0.405 -0.633 -0.125 RESID 39 (I): -1.808 0.004 -0.037 -0.660 0.665 -0.287 RESID 43 (P): ----- -0.096 0.728 0.135 -0.068 ----- RESID 44 (G): -1.091 ----- -0.551 0.141 ----- -0.030 RESID 45 (P): ----- -0.312 0.379 0.309 -0.578 ----- RESID 46 (I): -2.652 0.043 0.541 -0.153 0.232 -0.245 RESID 47 (E): 5.080 0.238 0.773 -0.318 -0.147 0.264 RESID 48 (H): -1.239 -0.210 -0.110 -0.179 -2.898 0.619 RESID 49 (E): 1.138 -0.150 0.668 0.749 -1.312 -0.345 RESID 50 (D): 0.301 -0.242 0.392 0.390 -0.091 0.039 RESID 51 (Q): -0.939 ----- 0.481 0.666 -0.785 -0.073 RESID 52 (T): 4.023 -0.427 -0.467 0.854 0.358 -0.099 RESID 53 (A): -1.330 0.022 -1.596 -2.405 1.002 -0.327 RESID 57 (P): ----- -0.145 0.489 0.544 -0.398 ----- RESID 58 (H): 2.252 -0.206 -0.895 -0.231 -1.891 0.335 RESID 59 (I): 2.526 -0.204 -0.885 0.303 -0.086 -0.260 RESID 60 (R): 2.101 -0.185 -0.669 -1.111 0.386 -0.276 RESID 61 (H): 2.145 -0.075 -0.014 -0.895 -1.893 0.007 RESID 62 (Y): -2.059 -0.062 1.030 2.178 -2.068 -0.362 RESID 63 (D): -1.259 0.458 1.032 -1.545 -0.764 0.342 RESID 64 (W): -0.923 0.144 1.127 -0.619 0.613 -0.631 RESID 65 (N): 0.616 -0.240 -0.389 1.629 1.617 0.478 RESID 66 (G): -0.113 ----- 1.142 1.405 ----- 0.569 RESID 67 (A): -3.865 0.111 0.643 -0.015 1.019 -0.762 RESID 68 (M): -4.003 -0.295 -1.173 0.551 0.329 -0.083 RESID 69 (Q): 0.065 -0.039 -0.480 0.787 -0.956 0.721 RESID 70 (P): ----- 0.059 1.102 -0.037 -0.148 ----- RESID 71 (M): -0.974 -0.310 -0.948 0.839 1.071 -1.293 RESID 72 (V): -2.282 -0.203 -1.263 0.865 1.188 -0.623 RESID 73 (S): -1.836 -0.065 1.655 0.474 -0.458 -0.634 RESID 74 (K): 1.680 -0.158 -0.303 0.663 -0.222 0.179 RESID 75 (M): 1.348 -0.335 -0.232 0.459 0.546 -0.374 RESID 76 (L): -1.853 -0.386 0.533 1.707 0.512 0.035 RESID 77 (G): -1.610 ----- 0.201 -0.078 ----- -0.252 RESID 78 (A): 0.597 -0.283 0.509 0.883 -1.634 -0.574 RESID 79 (D): 0.380 -0.224 1.132 0.031 -0.400 -0.239 RESID 80 (G): -0.603 ----- 1.044 0.351 ----- 0.238 RESID 81 (V): 1.007 -1.184 0.323 2.668 -1.839 0.061 RESID 82 (T): 1.957 -0.129 1.029 -0.066 -1.822 -0.238 RESID 83 (A): 4.349 0.288 0.068 -0.315 -0.071 0.232 RESID 84 (G): -0.158 ----- 0.984 0.503 ----- -0.221 RESID 85 (S): 0.057 0.226 -1.266 2.005 -0.034 -0.003 RESID 86 (V): 0.365 0.406 1.843 1.601 0.126 1.117 RESID 87 (L): -0.449 0.342 -0.309 0.913 4.464 0.374 RESID 88 (L): -1.342 0.080 -1.824 0.043 2.731 0.340 RESID 89 (V): 3.000 0.073 -0.204 0.083 0.264 0.943 RESID 90 (D): -1.128 -0.014 -0.023 0.135 -0.878 -0.642 RESID 91 (S): 1.843 -0.122 -0.663 -1.127 0.069 -0.596 RESID 92 (V): 2.521 -0.237 -0.245 0.475 -0.242 -0.971 RESID 93 (N): 2.603 -0.040 0.946 -0.139 -0.288 -0.409 RESID 94 (N): 3.054 -0.077 -0.810 0.687 -0.598 0.274 RESID 95 (R): 4.738 0.086 0.347 -0.719 -1.435 0.271 RESID 96 (T): -4.924 0.731 -0.491 -0.686 1.822 0.299 RESID 97 (N): -2.913 0.113 0.200 -1.204 -1.614 -0.346 RESID 98 (G): 1.917 ----- -0.649 1.119 ----- 0.932 RESID 99 (S): 0.181 -0.978 -0.236 0.777 -1.071 0.192 RESID 100 (L): 2.113 -0.304 -0.898 1.356 -0.058 -0.804 RESID 101 (N): 0.673 -0.123 -0.413 0.386 -1.197 0.426 RESID 102 (A): 3.127 -0.133 0.972 0.069 -0.410 0.128 RESID 103 (A): 3.917 0.195 1.572 1.133 -0.857 0.763 RESID 104 (E): -0.756 0.114 1.520 -0.201 1.035 -0.862 RESID 105 (A): 1.705 -0.598 -1.246 0.518 -1.455 -0.493 RESID 106 (T): -0.791 -0.275 -0.539 0.073 0.135 -0.077 RESID 107 (E): -0.112 -0.017 -0.056 -0.320 -0.164 0.076 RESID 108 (T): -1.700 -0.150 -0.478 0.375 -0.308 0.050 RESID 109 (L): 2.621 0.157 -0.808 -0.096 -0.049 -0.722 RESID 110 (R): -0.363 -0.151 -0.192 1.075 0.375 0.525 RESID 111 (N): -0.863 -0.097 0.205 0.323 -0.524 0.284 RESID 112 (A): 0.031 0.117 0.548 -0.251 -1.329 -0.019 RESID 113 (L): -0.728 -0.050 -1.565 -0.796 2.924 -0.770 RESID 114 (A): 0.113 0.313 -0.052 -0.768 0.346 0.251 RESID 115 (N): 0.645 0.037 -0.220 -0.601 0.101 0.178 RESID 116 (N): 0.978 -0.250 -0.452 2.095 0.636 0.524 RESID 117 (G): -2.234 ----- -0.717 -0.579 ----- 0.422 RESID 118 (K): -0.425 -0.079 -1.311 0.146 0.133 0.468 RESID 119 (F): -2.804 -0.287 -0.174 -0.060 1.839 0.525 RESID 120 (T): 0.063 -0.255 0.197 0.573 0.331 -0.323 RESID 121 (L): -2.326 0.284 1.328 0.128 -0.571 0.321 RESID 122 (V): 4.533 -0.270 1.860 2.408 -0.985 0.252 RESID 123 (S): 8.764 -0.097 -0.421 0.756 0.215 0.958 RESID 124 (A): -0.733 -0.090 1.840 0.481 -0.362 0.245 RESID 125 (Q): 1.791 0.072 1.502 1.085 0.237 -0.259 RESID 126 (Q): 2.872 -0.271 1.415 1.176 -0.956 0.202 RESID 127 (L): -2.690 -0.186 -0.412 -0.251 0.273 -0.557 RESID 128 (S): -0.370 ----- 0.543 0.744 -0.338 0.087 RESID 129 (M): -1.042 0.184 -0.171 0.044 0.372 0.177 RESID 130 (A): 0.735 0.277 0.658 -0.267 1.305 -0.801 RESID 131 (K): -2.593 -0.116 -1.087 0.623 0.167 0.127 RESID 132 (Q): 0.228 0.004 1.133 0.621 -0.084 0.146 RESID 133 (Q): 2.183 0.031 -0.645 0.096 -0.412 -0.152 RESID 134 (L): 1.126 0.049 -1.136 -1.247 -0.291 -0.324 RESID 135 (G): 2.305 ----- -0.303 0.814 ----- -0.186 RESID 136 (L): -1.850 0.235 0.356 -1.469 0.081 0.132 RESID 137 (S): 5.783 -0.086 0.989 0.346 -1.237 0.387 RESID 138 (P): ----- -0.029 1.080 0.843 -0.146 ----- RESID 139 (Q): -0.028 -0.020 -0.894 -0.799 -0.921 0.145 RESID 140 (D): 1.209 0.144 0.048 -1.069 0.298 -0.197 RESID 141 (S): 6.287 0.327 -0.554 -2.042 1.111 0.947 RESID 142 (L): 0.589 -0.113 -0.982 -0.294 -0.870 0.135 RESID 143 (G): -0.728 ----- 0.679 -0.185 ----- -0.622 RESID 144 (T): -1.144 -0.172 0.438 0.157 -0.808 -0.009 RESID 145 (R): -1.989 -0.141 -0.908 0.431 0.430 -0.102 RESID 146 (S): -1.298 -0.156 1.218 -0.454 -0.367 -0.250 RESID 147 (K): 0.778 0.045 -0.819 -0.496 -0.129 -0.674 RESID 148 (A): -1.506 -0.253 -0.343 0.569 1.006 -0.262 RESID 149 (I): -2.800 -0.084 -0.534 -0.543 -0.224 -0.460 RESID 150 (G): -1.526 ----- 0.887 -0.012 ----- -0.795 RESID 151 (I): -0.146 -0.029 -0.407 0.056 -0.696 0.411 RESID 152 (A): -0.982 -0.084 0.243 -0.284 1.032 -0.109 RESID 153 (R): 1.262 -0.097 1.277 1.107 -0.509 0.401 RESID 154 (N): 2.845 -0.135 0.963 1.895 0.757 -0.301 RESID 155 (V): -6.848 0.312 -0.624 -1.081 -1.235 0.147 RESID 156 (G): 1.554 ----- 1.309 0.758 ----- -0.252 RESID 157 (A): -0.977 -0.524 0.895 1.081 -1.608 0.195 RESID 158 (H): 2.874 -0.432 0.050 -1.694 -0.659 -0.375 RESID 159 (Y): 0.431 0.923 -0.147 -1.600 2.172 -0.124 RESID 160 (V): 1.791 0.073 -1.012 -0.076 -0.821 -0.040 RESID 161 (L): -1.666 0.260 0.060 -0.135 2.623 -0.302 RESID 162 (Y): 0.762 0.209 0.268 -1.731 2.604 -0.220 RESID 163 (S): -2.245 0.122 -0.078 1.760 2.071 0.659 RESID 164 (S): -0.770 0.170 -0.323 -1.060 0.395 0.534 RESID 165 (A): 5.021 -0.153 -1.412 -1.869 -2.307 0.833 RESID 166 (S): -0.879 -0.383 -1.264 0.424 -0.020 0.425 RESID 167 (G): -1.553 ----- 0.260 -0.969 ----- -0.450 RESID 168 (N): 4.727 -0.467 2.341 0.873 -1.320 0.687 RESID 169 (V): 0.144 -0.210 -1.024 -0.599 -0.554 0.371 RESID 170 (N): 2.043 0.232 1.785 -0.374 -0.042 0.440 RESID 171 (A): 0.539 0.294 -2.060 1.538 -1.996 0.533 RESID 172 (P): ----- -0.231 -0.827 2.096 -0.834 ----- RESID 173 (T): -1.158 0.071 -0.071 -1.570 1.355 -0.245 RESID 174 (L): -1.060 -0.076 -1.269 -0.683 2.133 0.059 RESID 175 (Q): -3.186 0.554 -0.277 -1.376 2.864 0.303 RESID 176 (M): -2.469 0.286 -0.322 -0.273 1.589 -0.407 RESID 177 (Q): -2.454 0.344 -0.173 -0.483 0.580 0.133 RESID 178 (L): -3.798 -0.207 -1.080 -0.144 1.657 -0.197 RESID 179 (M): 1.963 0.161 1.050 -0.381 3.223 1.156 RESID 180 (L): 0.928 0.484 0.860 -0.137 2.086 0.021 RESID 181 (V): 3.925 -0.543 -0.328 2.574 -0.676 -0.206 RESID 182 (Q): -1.817 -0.069 -0.667 1.135 0.475 0.213 RESID 183 (T): -7.159 0.131 0.443 -1.804 -0.602 -0.814 RESID 184 (G): -1.326 ----- 0.189 0.679 ----- -0.124 RESID 185 (E): 0.198 -0.359 0.223 1.643 -0.493 -0.008 RESID 186 (I): 0.804 0.111 0.317 -0.510 -1.210 0.154 RESID 187 (I): -0.472 0.049 0.985 -0.933 -0.610 -0.186 RESID 188 (W): 0.256 -0.482 -0.956 2.242 -1.728 -0.140 RESID 189 (S): 3.966 0.653 -0.548 0.762 -0.270 -0.573 RESID 190 (G): 2.450 ----- -0.720 -0.063 ----- -0.395 RESID 191 (K): 1.370 0.137 0.855 -0.292 0.391 -0.019 RESID 192 (G): 3.275 ----- -1.554 -0.189 ----- 0.543 RESID 193 (A): -3.464 -0.312 -0.716 0.156 0.865 -0.095 RESID 194 (V): 0.102 -0.015 0.832 0.686 -1.619 -0.511 RESID 195 (S): 4.871 0.261 1.452 0.805 0.380 1.273 RESID 196 (Q): 1.706 0.415 0.459 1.267 0.909 0.299 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 164 Average Difference: -0.268 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 186 Average Difference: 0.024 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 176 Average Difference: -0.086 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 177 Average Difference: -0.103 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 161 Average Difference: 0.015 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 164 Average Difference: 0.002 +/- 0.455 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.702 -0.028 RESID 3 (H): C 173.984 173.984 174.472 -0.488 RESID 3 (H): CA 55.399 55.399 55.910 -0.511 RESID 3 (H): CB 29.078 29.078 29.520 -0.442 RESID 4 (M): N 122.806 122.806 118.832 3.974 RESID 4 (M): HA 4.485 4.485 4.683 -0.198 RESID 4 (M): C 175.849 175.849 175.450 0.399 RESID 4 (M): CA 55.353 55.353 55.658 -0.305 RESID 4 (M): CB 33.158 33.158 32.188 0.970 RESID 4 (M): H 8.424 8.424 8.191 0.233 RESID 5 (V): N 122.038 122.038 120.679 1.359 RESID 5 (V): HA 4.075 4.075 4.094 -0.019 RESID 5 (V): C 176.576 176.576 176.648 -0.072 RESID 5 (V): CA 62.630 62.630 61.638 0.992 RESID 5 (V): CB 32.769 32.769 32.417 0.352 RESID 5 (V): H 8.226 8.226 7.384 0.842 RESID 6 (G): N 112.836 112.836 111.013 1.823 RESID 6 (G): C 173.893 173.893 174.117 -0.224 RESID 6 (G): CA 45.246 45.246 45.015 0.231 RESID 6 (G): H 8.502 8.502 7.752 0.750 RESID 7 (Q): N 119.793 119.793 119.390 0.403 RESID 7 (Q): C 175.757 175.757 175.563 0.194 RESID 7 (Q): CA 55.645 55.645 55.849 -0.204 RESID 7 (Q): CB 29.790 29.790 29.382 0.408 RESID 7 (Q): H 8.116 8.116 8.262 -0.146 RESID 8 (R): N 122.587 122.587 122.558 0.029 RESID 8 (R): HA 4.313 4.313 4.612 -0.299 RESID 8 (R): C 175.932 175.932 175.250 0.682 RESID 8 (R): CA 56.069 56.069 55.540 0.529 RESID 8 (R): CB 30.942 30.942 30.666 0.276 RESID 8 (R): H 8.398 8.398 8.487 -0.089 RESID 9 (E): N 123.302 123.302 124.523 -1.221 RESID 9 (E): C 174.195 174.195 175.145 -0.950 RESID 9 (E): CA 54.026 54.026 54.231 -0.205 RESID 9 (E): CB 29.231 29.231 29.448 -0.216 RESID 9 (E): H 8.391 8.391 8.534 -0.143 RESID 12 (P): HA 4.419 4.419 4.452 -0.033 RESID 12 (P): C 176.901 176.901 176.540 0.361 RESID 12 (P): CA 63.035 63.035 62.756 0.279 RESID 12 (P): CB 32.013 32.013 32.029 -0.016 RESID 13 (V): N 120.126 120.126 119.870 0.256 RESID 13 (V): HA 4.045 4.045 3.901 0.144 RESID 13 (V): C 176.109 176.109 175.785 0.324 RESID 13 (V): CA 62.376 62.376 63.339 -0.963 RESID 13 (V): CB 32.756 32.756 31.857 0.899 RESID 13 (V): H 8.122 8.122 8.409 -0.287 RESID 14 (E): N 124.120 124.120 125.615 -1.495 RESID 14 (E): HA 4.318 4.318 4.234 0.084 RESID 14 (E): C 175.866 175.866 176.004 -0.138 RESID 14 (E): CA 55.975 55.975 56.550 -0.575 RESID 14 (E): CB 29.928 29.928 29.893 0.035 RESID 14 (E): H 8.363 8.363 8.642 -0.279 RESID 15 (E): HA 4.306 4.306 4.153 0.153 RESID 15 (E): C 175.899 175.899 174.986 0.913 RESID 15 (E): CA 56.101 56.101 56.243 -0.142 RESID 15 (E): CB 29.999 29.999 29.371 0.628 RESID 16 (V): N 122.468 122.468 122.158 0.310 RESID 16 (V): HA 4.057 4.057 3.953 0.104 RESID 16 (V): C 175.740 175.740 176.258 -0.518 RESID 16 (V): CA 62.320 62.320 62.469 -0.149 RESID 16 (V): CB 32.687 32.687 31.553 1.133 RESID 16 (V): H 8.176 8.176 8.351 -0.175 RESID 17 (K): N 126.968 126.968 129.523 -2.555 RESID 17 (K): HA 4.597 4.597 4.466 0.131 RESID 17 (K): C 174.199 174.199 174.670 -0.471 RESID 17 (K): CA 53.895 53.895 54.566 -0.671 RESID 17 (K): CB 32.620 32.620 32.000 0.620 RESID 17 (K): H 8.369 8.369 8.342 0.027 RESID 23 (P): HA 4.382 4.382 4.508 -0.126 RESID 23 (P): C 176.407 176.407 175.974 0.433 RESID 23 (P): CA 63.038 63.038 62.776 0.262 RESID 23 (P): CB 32.117 32.117 32.469 -0.352 RESID 24 (A): N 124.440 124.440 125.211 -0.771 RESID 24 (A): HA 4.278 4.278 4.483 -0.205 RESID 24 (A): C 177.471 177.471 176.655 0.816 RESID 24 (A): CA 52.324 52.324 51.749 0.575 RESID 24 (A): CB 19.340 19.340 18.816 0.524 RESID 24 (A): H 8.345 8.345 8.167 0.178 RESID 25 (E): N 120.662 120.662 122.813 -2.151 RESID 25 (E): HA 4.612 4.612 4.474 0.138 RESID 25 (E): C 174.313 174.313 174.981 -0.668 RESID 25 (E): CA 53.742 53.742 54.764 -1.022 RESID 25 (E): CB 29.088 29.088 29.761 -0.673 RESID 25 (E): H 8.219 8.219 8.552 -0.333 RESID 29 (P): HA 4.419 4.419 4.435 -0.016 RESID 29 (P): CA 62.995 62.995 63.136 -0.141 RESID 29 (P): CB 32.062 32.062 32.352 -0.290 RESID 30 (V): N 121.551 121.551 124.601 -3.050 RESID 30 (V): CA 59.806 59.806 59.235 0.571 RESID 30 (V): CB 32.511 32.511 33.702 -1.191 RESID 30 (V): H 8.161 8.161 8.059 0.102 RESID 31 (P): C 176.894 176.894 176.160 0.734 RESID 32 (T): N 115.226 115.226 116.317 -1.091 RESID 32 (T): HA 4.276 4.276 4.388 -0.112 RESID 32 (T): C 174.345 174.345 175.089 -0.744 RESID 32 (T): CA 61.925 61.925 61.784 0.141 RESID 32 (T): CB 69.930 69.930 69.610 0.320 RESID 32 (T): H 8.184 8.184 7.736 0.448 RESID 33 (V): N 123.624 123.624 121.059 2.565 RESID 33 (V): C 174.291 174.291 174.801 -0.510 RESID 33 (V): CA 59.600 59.600 61.487 -1.887 RESID 33 (V): CB 32.697 32.697 31.136 1.561 RESID 33 (V): H 8.097 8.097 8.523 -0.426 RESID 34 (P): HA 4.425 4.425 4.478 -0.053 RESID 34 (P): C 176.745 176.745 176.339 0.406 RESID 34 (P): CA 63.203 63.203 62.703 0.499 RESID 34 (P): CB 32.217 32.217 32.376 -0.159 RESID 35 (S): N 116.407 116.407 116.439 -0.032 RESID 35 (S): HA 4.427 4.427 4.517 -0.090 RESID 35 (S): C 174.178 174.178 175.054 -0.876 RESID 35 (S): CA 58.196 58.196 58.054 0.141 RESID 35 (S): CB 63.911 63.911 63.346 0.565 RESID 35 (S): H 8.316 8.316 8.332 -0.016 RESID 36 (V): N 122.591 122.591 121.502 1.089 RESID 36 (V): C 174.385 174.385 174.966 -0.581 RESID 36 (V): CA 59.656 59.656 60.636 -0.980 RESID 36 (V): CB 32.719 32.719 31.681 1.038 RESID 36 (V): H 8.047 8.047 8.175 -0.128 RESID 37 (P): HA 4.421 4.421 4.276 0.145 RESID 37 (P): C 176.894 176.894 177.387 -0.493 RESID 37 (P): CA 63.203 63.203 64.487 -1.284 RESID 37 (P): CB 32.217 32.217 31.859 0.358 RESID 38 (T): N 115.193 115.193 113.085 2.108 RESID 38 (T): HA 4.273 4.273 4.238 0.035 RESID 38 (T): C 174.267 174.267 174.363 -0.096 RESID 38 (T): CA 61.924 61.924 62.608 -0.684 RESID 38 (T): CB 69.928 69.928 69.488 0.440 RESID 38 (T): H 8.185 8.185 7.626 0.559 RESID 39 (I): N 124.643 124.643 127.730 -3.087 RESID 39 (I): HA 4.488 4.488 4.290 0.198 RESID 39 (I): C 174.378 174.378 174.722 -0.344 RESID 39 (I): CA 58.549 58.549 59.098 -0.549 RESID 39 (I): CB 38.787 38.787 38.471 0.316 RESID 39 (I): H 8.105 8.105 8.411 -0.306 RESID 43 (P): HA 4.436 4.436 4.427 0.009 RESID 43 (P): C 177.013 177.013 176.818 0.195 RESID 43 (P): CA 63.271 63.271 63.059 0.212 RESID 43 (P): CB 32.178 32.178 32.213 -0.035 RESID 44 (G): N 109.111 109.111 111.772 -2.661 RESID 44 (G): C 171.702 171.702 171.826 -0.124 RESID 44 (G): CA 44.517 44.517 44.633 -0.116 RESID 44 (G): H 8.193 8.193 8.254 -0.061 RESID 45 (P): HA 4.424 4.424 4.616 -0.192 RESID 45 (P): C 176.988 176.988 176.612 0.376 RESID 45 (P): CA 63.072 63.072 62.826 0.246 RESID 45 (P): CB 32.063 32.063 32.358 -0.295 RESID 46 (I): N 120.850 120.850 122.228 -1.378 RESID 46 (I): HA 4.097 4.097 3.899 0.198 RESID 46 (I): C 176.217 176.217 176.262 -0.045 RESID 46 (I): CA 61.129 61.129 61.878 -0.749 RESID 46 (I): CB 38.700 38.700 37.898 0.802 RESID 46 (I): H 8.165 8.165 8.202 -0.037 RESID 47 (E): N 124.520 124.520 120.715 3.805 RESID 47 (E): HA 4.288 4.288 4.085 0.203 RESID 47 (E): C 175.841 175.841 175.127 0.714 RESID 47 (E): CA 56.080 56.080 56.936 -0.856 RESID 47 (E): CB 29.777 29.777 28.179 1.598 RESID 47 (E): H 8.356 8.356 8.696 -0.340 RESID 48 (H): N 119.469 119.469 119.882 -0.413 RESID 48 (H): HA 4.673 4.673 5.337 -0.664 RESID 48 (H): C 174.208 174.208 174.686 -0.478 RESID 48 (H): CA 55.247 55.247 55.254 -0.007 RESID 48 (H): CB 29.080 29.080 32.328 -3.248 RESID 48 (H): H 8.490 8.490 8.469 0.021 RESID 49 (E): N 122.320 122.320 122.523 -0.203 RESID 49 (E): HA 4.313 4.313 4.341 -0.028 RESID 49 (E): C 175.778 175.778 175.144 0.634 RESID 49 (E): CA 56.281 56.281 55.493 0.788 RESID 49 (E): CB 29.736 29.736 31.529 -1.793 RESID 49 (E): H 8.494 8.494 8.838 -0.344 RESID 50 (D): N 121.363 121.363 121.586 -0.223 RESID 50 (D): HA 4.598 4.598 4.546 0.052 RESID 50 (D): C 176.075 176.075 175.514 0.561 RESID 50 (D): CA 54.220 54.220 53.657 0.563 RESID 50 (D): CB 40.686 40.686 39.415 1.271 RESID 50 (D): H 8.504 8.504 8.481 0.023 RESID 51 (Q): N 120.912 120.912 123.210 -2.298 RESID 51 (Q): C 176.088 176.088 176.205 -0.117 RESID 51 (Q): CA 55.993 55.993 56.464 -0.471 RESID 51 (Q): CB 29.448 29.448 29.470 -0.022 RESID 51 (Q): H 8.378 8.378 7.922 0.456 RESID 52 (T): N 115.165 115.165 117.365 -2.200 RESID 52 (T): HA 4.272 4.272 4.289 -0.017 RESID 52 (T): C 173.951 173.951 174.149 -0.198 RESID 52 (T): CA 61.933 61.933 62.271 -0.338 RESID 52 (T): CB 69.862 69.862 69.478 0.384 RESID 52 (T): H 8.185 8.185 8.011 0.174 RESID 53 (A): N 127.799 127.799 126.102 1.697 RESID 53 (A): HA 4.571 4.571 4.645 -0.074 RESID 53 (A): C 174.813 174.813 175.381 -0.568 RESID 53 (A): CA 50.362 50.362 50.062 0.300 RESID 53 (A): CB 18.247 18.247 18.521 -0.274 RESID 53 (A): H 8.164 8.164 8.147 0.017 RESID 57 (P): HA 4.366 4.366 4.504 -0.138 RESID 57 (P): C 176.585 176.585 175.810 0.775 RESID 57 (P): CA 62.976 62.976 62.285 0.691 RESID 57 (P): CB 32.120 32.120 32.446 -0.326 RESID 58 (H): N 118.990 118.990 115.120 3.870 RESID 58 (H): HA 4.674 4.674 4.870 -0.196 RESID 58 (H): C 173.957 173.957 174.675 -0.718 RESID 58 (H): CA 55.075 55.075 55.307 -0.232 RESID 58 (H): CB 29.079 29.079 30.308 -1.229 RESID 58 (H): H 8.486 8.486 8.335 0.151 RESID 59 (I): N 123.937 123.937 122.853 1.084 RESID 59 (I): HA 4.068 4.068 4.190 -0.122 RESID 59 (I): C 175.517 175.517 176.542 -1.025 RESID 59 (I): CA 60.640 60.640 59.895 0.745 RESID 59 (I): CB 38.691 38.691 38.715 -0.024 RESID 59 (I): H 8.187 8.187 8.481 -0.294 RESID 60 (R): N 125.434 125.434 122.760 2.674 RESID 60 (R): HA 4.205 4.205 4.161 0.044 RESID 60 (R): C 174.903 174.903 174.801 0.102 RESID 60 (R): CA 55.609 55.609 56.128 -0.519 RESID 60 (R): CB 31.425 31.425 30.783 0.642 RESID 60 (R): H 8.303 8.303 8.443 -0.140 RESID 61 (H): N 119.416 119.416 115.184 4.232 RESID 61 (H): HA 4.872 4.872 4.902 -0.030 RESID 61 (H): C 173.552 173.552 174.070 -0.518 RESID 61 (H): CA 54.172 54.172 55.456 -1.284 RESID 61 (H): CB 30.510 30.510 33.095 -2.585 RESID 61 (H): H 8.535 8.535 8.488 0.047 RESID 62 (Y): N 120.068 120.068 120.495 -0.427 RESID 62 (Y): HA 4.477 4.477 4.634 -0.157 RESID 62 (Y): C 175.754 175.754 175.262 0.492 RESID 62 (Y): CA 57.322 57.322 55.124 2.198 RESID 62 (Y): CB 38.989 38.989 40.928 -1.939 RESID 62 (Y): H 8.689 8.689 9.002 -0.313 RESID 63 (D): N 121.402 121.402 123.015 -1.613 RESID 63 (D): HA 5.013 5.013 4.794 0.219 RESID 63 (D): C 177.664 177.664 176.701 0.963 RESID 63 (D): CA 51.243 51.243 52.449 -1.206 RESID 63 (D): CB 38.148 38.148 39.014 -0.866 RESID 63 (D): H 8.625 8.625 8.396 0.229 RESID 64 (W): N 124.289 124.289 125.267 -0.978 RESID 64 (W): HA 4.407 4.407 4.279 0.128 RESID 64 (W): C 179.011 179.011 177.839 1.172 RESID 64 (W): CA 60.455 60.455 61.238 -0.783 RESID 64 (W): CB 29.994 29.994 29.355 0.639 RESID 64 (W): H 7.801 7.801 8.338 -0.537 RESID 65 (N): N 117.954 117.954 117.278 0.676 RESID 65 (N): HA 4.211 4.211 4.449 -0.238 RESID 65 (N): C 177.015 177.015 177.303 -0.288 RESID 65 (N): CA 57.907 57.907 56.056 1.851 RESID 65 (N): CB 39.560 39.560 37.986 1.574 RESID 65 (N): H 9.399 9.399 8.897 0.502 RESID 66 (G): N 106.308 106.308 106.612 -0.304 RESID 66 (G): C 175.349 175.349 174.282 1.067 RESID 66 (G): CA 47.020 47.020 45.635 1.385 RESID 66 (G): H 8.333 8.333 7.936 0.397 RESID 67 (A): N 119.330 119.330 123.252 -3.922 RESID 67 (A): HA 4.547 4.547 4.468 0.079 RESID 67 (A): C 179.562 179.562 178.926 0.636 RESID 67 (A): CA 53.422 53.422 53.408 0.014 RESID 67 (A): CB 20.778 20.778 19.793 0.985 RESID 67 (A): H 7.123 7.123 7.949 -0.826 RESID 68 (M): N 114.685 114.685 118.356 -3.671 RESID 68 (M): HA 4.018 4.018 4.053 -0.035 RESID 68 (M): C 177.663 177.663 178.369 -0.706 RESID 68 (M): CA 59.740 59.740 59.961 -0.221 RESID 68 (M): CB 33.145 33.145 32.621 0.524 RESID 68 (M): H 8.717 8.717 8.721 -0.004 RESID 69 (Q): N 118.509 118.509 118.233 0.276 RESID 69 (Q): HA 4.032 4.032 4.069 -0.037 RESID 69 (Q): C 175.803 175.803 176.198 -0.395 RESID 69 (Q): CA 61.868 61.868 61.114 0.754 RESID 69 (Q): CB 25.159 25.159 26.040 -0.881 RESID 69 (Q): H 8.711 8.711 8.052 0.659 RESID 70 (P): HA 4.408 4.408 4.351 0.057 RESID 70 (P): C 179.663 179.663 178.637 1.026 RESID 70 (P): CA 65.622 65.622 65.643 -0.021 RESID 70 (P): CB 31.139 31.139 31.284 -0.145 RESID 71 (M): N 116.081 116.081 116.805 -0.724 RESID 71 (M): HA 4.158 4.158 4.450 -0.292 RESID 71 (M): C 177.129 177.129 178.268 -1.139 RESID 71 (M): CA 59.926 59.926 58.904 1.022 RESID 71 (M): CB 34.221 34.221 33.063 1.158 RESID 71 (M): H 6.676 6.676 7.967 -1.291 RESID 72 (V): N 118.411 118.411 120.643 -2.232 RESID 72 (V): HA 3.293 3.293 3.455 -0.162 RESID 72 (V): C 177.179 177.179 178.222 -1.043 RESID 72 (V): CA 66.777 66.777 66.438 0.339 RESID 72 (V): CB 31.349 31.349 31.076 0.273 RESID 72 (V): H 8.362 8.362 8.829 -0.467 RESID 73 (S): N 112.325 112.325 114.512 -2.187 RESID 73 (S): HA 4.007 4.007 4.058 -0.051 RESID 73 (S): C 177.098 177.098 175.846 1.252 RESID 73 (S): CA 62.030 62.030 61.576 0.454 RESID 73 (S): CB 62.717 62.717 63.246 -0.529 RESID 73 (S): H 7.751 7.751 8.261 -0.510 RESID 74 (K): N 120.769 120.769 119.674 1.095 RESID 74 (K): HA 4.012 4.012 4.241 -0.229 RESID 74 (K): C 178.827 178.827 179.276 -0.449 RESID 74 (K): CA 58.879 58.879 58.155 0.724 RESID 74 (K): CB 32.532 32.532 32.743 -0.211 RESID 74 (K): H 7.402 7.402 7.265 0.137 RESID 75 (M): N 122.438 122.438 119.620 2.818 RESID 75 (M): HA 1.930 1.930 2.463 -0.533 RESID 75 (M): C 177.036 177.036 176.823 0.213 RESID 75 (M): CA 58.624 58.624 57.635 0.989 RESID 75 (M): CB 32.344 32.344 31.524 0.820 RESID 75 (M): H 7.737 7.737 7.873 -0.136 RESID 76 (L): N 114.339 114.339 116.813 -2.474 RESID 76 (L): HA 3.737 3.737 4.300 -0.563 RESID 76 (L): C 177.596 177.596 177.386 0.210 RESID 76 (L): CA 56.513 56.513 54.645 1.868 RESID 76 (L): CB 41.591 41.591 42.025 -0.434 RESID 76 (L): H 7.497 7.497 7.331 0.166 RESID 77 (G): N 104.177 104.177 106.409 -2.232 RESID 77 (G): C 174.095 174.095 173.927 0.168 RESID 77 (G): CA 44.540 44.540 44.564 -0.024 RESID 77 (G): H 7.297 7.297 7.417 -0.120 RESID 78 (A): N 124.611 124.611 123.511 1.100 RESID 78 (A): HA 4.325 4.325 4.668 -0.343 RESID 78 (A): C 177.664 177.664 176.991 0.673 RESID 78 (A): CA 52.321 52.321 51.263 1.058 RESID 78 (A): CB 19.084 19.084 20.869 -1.785 RESID 78 (A): H 7.285 7.285 7.060 0.225 RESID 79 (D): N 121.546 121.546 121.067 0.479 RESID 79 (D): HA 4.427 4.427 4.724 -0.297 RESID 79 (D): C 177.171 177.171 175.832 1.339 RESID 79 (D): CA 55.605 55.605 55.186 0.419 RESID 79 (D): CB 40.492 40.492 40.872 -0.380 RESID 79 (D): H 8.538 8.538 8.619 -0.081 RESID 80 (G): N 109.725 109.725 109.651 0.074 RESID 80 (G): C 174.559 174.559 173.661 0.898 RESID 80 (G): CA 45.405 45.405 44.943 0.462 RESID 80 (G): H 8.610 8.610 8.326 0.284 RESID 81 (V): N 122.083 122.083 121.385 0.698 RESID 81 (V): HA 3.800 3.800 4.721 -0.921 RESID 81 (V): C 175.283 175.283 174.993 0.290 RESID 81 (V): CA 63.250 63.250 60.434 2.816 RESID 81 (V): CB 31.402 31.402 33.206 -1.804 RESID 81 (V): H 7.489 7.489 7.510 -0.021 RESID 82 (T): N 122.356 122.356 120.334 2.022 RESID 82 (T): HA 4.396 4.396 4.498 -0.102 RESID 82 (T): C 174.325 174.325 173.137 1.188 RESID 82 (T): CA 61.072 61.072 60.442 0.630 RESID 82 (T): CB 70.156 70.156 71.741 -1.585 RESID 82 (T): H 7.864 7.864 7.964 -0.100 RESID 83 (A): N 130.021 130.021 126.845 3.176 RESID 83 (A): HA 3.973 3.973 3.750 0.223 RESID 83 (A): C 177.978 177.978 178.356 -0.378 RESID 83 (A): CA 52.948 52.948 52.824 0.124 RESID 83 (A): CB 18.468 18.468 18.501 -0.033 RESID 83 (A): H 8.729 8.729 8.625 0.104 RESID 84 (G): N 110.093 110.093 111.564 -1.471 RESID 84 (G): C 174.787 174.787 173.942 0.845 RESID 84 (G): CA 45.210 45.210 44.586 0.624 RESID 84 (G): H 8.675 8.675 9.105 -0.430 RESID 85 (S): N 115.189 115.189 115.857 -0.668 RESID 85 (S): HA 4.569 4.569 4.253 0.316 RESID 85 (S): C 172.491 172.491 174.125 -1.634 RESID 85 (S): CA 59.099 59.099 57.444 1.655 RESID 85 (S): CB 65.399 65.399 65.295 0.104 RESID 85 (S): H 7.452 7.452 7.411 0.041 RESID 86 (V): N 124.331 124.331 123.827 0.504 RESID 86 (V): HA 4.879 4.879 4.295 0.584 RESID 86 (V): C 176.013 176.013 174.299 1.714 RESID 86 (V): CA 62.853 62.853 61.532 1.321 RESID 86 (V): CB 32.239 32.239 32.324 -0.085 RESID 86 (V): H 9.431 9.431 8.269 1.162 RESID 87 (L): N 130.783 130.783 131.134 -0.351 RESID 87 (L): HA 4.810 4.810 4.527 0.283 RESID 87 (L): C 173.896 173.896 174.237 -0.341 RESID 87 (L): CA 53.442 53.442 52.519 0.923 RESID 87 (L): CB 46.178 46.178 41.573 4.605 RESID 87 (L): H 9.198 9.198 8.999 0.199 RESID 88 (L): N 128.383 128.383 129.632 -1.249 RESID 88 (L): HA 4.453 4.453 4.359 0.094 RESID 88 (L): C 173.805 173.805 175.693 -1.888 RESID 88 (L): CA 54.418 54.418 54.485 -0.067 RESID 88 (L): CB 43.743 43.743 41.193 2.550 RESID 88 (L): H 8.309 8.309 8.003 0.306 RESID 89 (V): N 128.767 128.767 122.604 6.163 RESID 89 (V): HA 3.950 3.950 3.985 -0.035 RESID 89 (V): C 174.512 174.512 174.996 -0.484 RESID 89 (V): CA 62.122 62.122 61.249 0.873 RESID 89 (V): CB 32.017 32.017 31.557 0.460 RESID 89 (V): H 8.767 8.767 7.728 1.039 RESID 90 (D): N 126.887 126.887 126.847 0.040 RESID 90 (D): HA 4.583 4.583 4.505 0.078 RESID 90 (D): C 175.333 175.333 176.032 -0.699 RESID 90 (D): CA 53.311 53.311 53.357 -0.046 RESID 90 (D): CB 42.066 42.066 42.495 -0.429 RESID 90 (D): H 7.857 7.857 8.535 -0.678 RESID 91 (S): N 116.168 116.168 116.948 -0.780 RESID 91 (S): HA 4.238 4.238 4.239 -0.001 RESID 91 (S): C 174.271 174.271 175.281 -1.010 RESID 91 (S): CA 58.589 58.589 59.654 -1.065 RESID 91 (S): CB 63.647 63.647 63.393 0.254 RESID 91 (S): H 7.701 7.701 8.350 -0.649 RESID 92 (V): N 124.074 124.074 126.581 -2.507 RESID 92 (V): HA 3.711 3.711 3.763 -0.052 RESID 92 (V): C 175.840 175.840 175.313 0.527 RESID 92 (V): CA 62.687 62.687 64.501 -1.814 RESID 92 (V): CB 31.163 31.163 31.514 -0.351 RESID 92 (V): H 7.869 7.869 8.923 -1.054 RESID 93 (N): N 126.619 126.619 122.413 4.206 RESID 93 (N): HA 4.689 4.689 4.679 0.010 RESID 93 (N): C 174.982 174.982 174.251 0.731 RESID 93 (N): CA 52.616 52.616 52.547 0.069 RESID 93 (N): CB 40.407 40.407 40.694 -0.286 RESID 93 (N): H 8.336 8.336 8.481 -0.145 RESID 94 (N): N 122.103 122.103 119.251 2.852 RESID 94 (N): HA 4.870 4.870 4.939 -0.069 RESID 94 (N): C 174.382 174.382 175.172 -0.790 RESID 94 (N): CA 53.069 53.069 52.350 0.719 RESID 94 (N): CB 38.126 38.126 38.501 -0.375 RESID 94 (N): H 9.086 9.086 8.830 0.256 RESID 95 (R): N 128.351 128.351 123.712 4.639 RESID 95 (R): HA 4.766 4.766 4.701 0.065 RESID 95 (R): C 177.101 177.101 176.902 0.199 RESID 95 (R): CA 54.709 54.709 55.581 -0.872 RESID 95 (R): CB 29.410 29.410 31.028 -1.618 RESID 95 (R): H 9.282 9.282 8.962 0.320 RESID 96 (T): N 111.421 111.421 116.358 -4.937 RESID 96 (T): HA 4.881 4.881 4.137 0.744 RESID 96 (T): C 174.207 174.207 174.823 -0.616 RESID 96 (T): CA 61.844 61.844 62.534 -0.690 RESID 96 (T): CB 71.436 71.436 69.591 1.845 RESID 96 (T): H 7.879 7.879 7.588 0.291 RESID 97 (N): N 115.266 115.266 118.644 -3.378 RESID 97 (N): HA 4.717 4.717 4.590 0.127 RESID 97 (N): C 175.369 175.369 174.842 0.527 RESID 97 (N): CA 52.774 52.774 53.255 -0.481 RESID 97 (N): CB 37.321 37.321 38.769 -1.448 RESID 97 (N): H 8.256 8.256 8.731 -0.475 RESID 98 (G): N 108.006 108.006 105.893 2.113 RESID 98 (G): C 171.871 171.871 172.053 -0.182 RESID 98 (G): CA 45.397 45.397 44.449 0.948 RESID 98 (G): H 8.190 8.190 7.481 0.709 RESID 99 (S): N 116.352 116.352 115.683 0.669 RESID 99 (S): HA 4.451 4.451 5.404 -0.953 RESID 99 (S): C 172.970 172.970 174.106 -1.136 RESID 99 (S): CA 58.220 58.220 57.030 1.190 RESID 99 (S): CB 63.832 63.832 64.845 -1.013 RESID 99 (S): H 8.513 8.513 8.291 0.222 RESID 100 (L): N 121.645 121.645 119.133 2.512 RESID 100 (L): HA 4.621 4.621 4.770 -0.149 RESID 100 (L): C 175.209 175.209 176.031 -0.822 RESID 100 (L): CA 54.669 54.669 53.296 1.373 RESID 100 (L): CB 45.025 45.025 45.048 -0.023 RESID 100 (L): H 7.654 7.654 8.484 -0.830 RESID 101 (N): N 120.626 120.626 119.972 0.654 RESID 101 (N): HA 4.922 4.922 4.934 -0.012 RESID 101 (N): C 175.370 175.370 175.696 -0.326 RESID 101 (N): CA 52.275 52.275 52.001 0.274 RESID 101 (N): CB 36.776 36.776 37.967 -1.191 RESID 101 (N): H 9.196 9.196 8.721 0.475 RESID 102 (A): N 130.306 130.306 127.304 3.002 RESID 102 (A): HA 3.641 3.641 3.781 -0.140 RESID 102 (A): C 178.968 178.968 177.960 1.008 RESID 102 (A): CA 54.255 54.255 54.111 0.144 RESID 102 (A): CB 18.233 18.233 18.639 -0.406 RESID 102 (A): H 8.444 8.444 8.315 0.129 RESID 103 (A): N 124.649 124.649 120.775 3.874 RESID 103 (A): HA 4.203 4.203 4.000 0.203 RESID 103 (A): C 180.431 180.431 178.862 1.569 RESID 103 (A): CA 55.545 55.545 54.404 1.141 RESID 103 (A): CB 17.534 17.534 18.392 -0.858 RESID 103 (A): H 8.397 8.397 7.631 0.766 RESID 104 (E): N 119.504 119.504 120.354 -0.850 RESID 104 (E): HA 4.076 4.076 4.028 0.048 RESID 104 (E): C 179.225 179.225 177.805 1.420 RESID 104 (E): CA 58.553 58.553 58.787 -0.234 RESID 104 (E): CB 29.870 29.870 28.881 0.989 RESID 104 (E): H 7.489 7.489 8.444 -0.955 RESID 105 (A): N 122.877 122.877 121.583 1.294 RESID 105 (A): HA 2.792 2.792 3.162 -0.370 RESID 105 (A): C 178.157 178.157 179.348 -1.191 RESID 105 (A): CA 55.098 55.098 54.543 0.555 RESID 105 (A): CB 15.570 15.570 16.905 -1.335 RESID 105 (A): H 6.793 6.793 7.318 -0.525 RESID 106 (T): N 115.245 115.245 115.518 -0.273 RESID 106 (T): HA 3.538 3.538 3.872 -0.334 RESID 106 (T): C 175.624 175.624 176.252 -0.628 RESID 106 (T): CA 67.165 67.165 66.846 0.319 RESID 106 (T): CB 68.903 68.903 68.419 0.484 RESID 106 (T): H 8.073 8.073 8.120 -0.047 RESID 107 (E): N 121.514 121.514 121.985 -0.471 RESID 107 (E): HA 3.937 3.937 3.952 -0.015 RESID 107 (E): C 178.498 178.498 178.609 -0.111 RESID 107 (E): CA 59.365 59.365 59.797 -0.431 RESID 107 (E): CB 28.844 28.844 28.801 0.043 RESID 107 (E): H 8.091 8.091 8.071 0.020 RESID 108 (T): N 116.209 116.209 117.940 -1.731 RESID 108 (T): HA 3.935 3.935 4.041 -0.106 RESID 108 (T): C 176.043 176.043 176.552 -0.509 RESID 108 (T): CA 67.202 67.202 66.808 0.394 RESID 108 (T): CB 68.304 68.304 68.540 -0.236 RESID 108 (T): H 7.764 7.764 7.751 0.013 RESID 109 (L): N 125.420 125.420 122.595 2.825 RESID 109 (L): HA 4.056 4.056 3.854 0.202 RESID 109 (L): C 178.034 178.034 178.763 -0.729 RESID 109 (L): CA 58.424 58.424 58.574 -0.150 RESID 109 (L): CB 41.377 41.377 41.379 -0.002 RESID 109 (L): H 7.919 7.919 8.667 -0.748 RESID 110 (R): N 117.180 117.180 117.724 -0.544 RESID 110 (R): HA 3.651 3.651 3.795 -0.144 RESID 110 (R): C 178.921 178.921 179.129 -0.208 RESID 110 (R): CA 60.916 60.916 59.848 1.068 RESID 110 (R): CB 30.194 30.194 29.811 0.383 RESID 110 (R): H 8.347 8.347 7.802 0.545 RESID 111 (N): N 117.043 117.043 117.311 -0.268 RESID 111 (N): HA 4.418 4.418 4.452 -0.034 RESID 111 (N): C 177.600 177.600 177.140 0.460 RESID 111 (N): CA 56.229 56.229 56.133 0.097 RESID 111 (N): CB 38.131 38.131 38.674 -0.543 RESID 111 (N): H 8.091 8.091 7.997 0.094 RESID 112 (A): N 123.200 123.200 123.923 -0.723 RESID 112 (A): HA 4.265 4.265 4.340 -0.075 RESID 112 (A): C 179.976 179.976 179.754 0.222 RESID 112 (A): CA 54.637 54.637 54.750 -0.113 RESID 112 (A): CB 17.311 17.311 18.809 -1.498 RESID 112 (A): H 8.345 8.345 8.496 -0.151 RESID 113 (L): N 117.742 117.742 118.603 -0.861 RESID 113 (L): HA 4.083 4.083 4.134 -0.051 RESID 113 (L): C 177.609 177.609 179.254 -1.645 RESID 113 (L): CA 56.673 56.673 57.689 -1.016 RESID 113 (L): CB 43.640 43.640 40.571 3.069 RESID 113 (L): H 7.964 7.964 8.828 -0.864 RESID 114 (A): N 121.983 121.983 122.717 -0.734 RESID 114 (A): HA 4.327 4.327 4.037 0.290 RESID 114 (A): C 179.237 179.237 179.411 -0.174 RESID 114 (A): CA 54.112 54.112 54.842 -0.730 RESID 114 (A): CB 18.907 18.907 18.689 0.218 RESID 114 (A): H 8.072 8.072 7.998 0.074 RESID 115 (N): N 115.929 115.929 116.433 -0.504 RESID 115 (N): HA 4.526 4.526 4.412 0.114 RESID 115 (N): C 175.964 175.964 177.419 -1.455 RESID 115 (N): CA 54.774 54.774 55.590 -0.816 RESID 115 (N): CB 38.663 38.663 38.074 0.589 RESID 115 (N): H 8.203 8.203 8.241 -0.038 RESID 116 (N): N 117.051 117.051 117.889 -0.838 RESID 116 (N): HA 4.482 4.482 4.535 -0.053 RESID 116 (N): C 175.675 175.675 176.554 -0.879 RESID 116 (N): CA 55.278 55.278 54.374 0.904 RESID 116 (N): CB 39.503 39.503 39.480 0.023 RESID 116 (N): H 7.977 7.977 7.506 0.471 RESID 117 (G): N 105.952 105.952 107.896 -1.944 RESID 117 (G): C 174.365 174.365 174.746 -0.381 RESID 117 (G): CA 46.066 46.066 45.840 0.226 RESID 117 (G): H 8.180 8.180 7.855 0.325 RESID 118 (K): N 118.473 118.473 118.280 0.193 RESID 118 (K): HA 4.036 4.036 4.266 -0.230 RESID 118 (K): C 175.620 175.620 175.942 -0.322 RESID 118 (K): CA 58.039 58.039 56.890 1.149 RESID 118 (K): CB 32.592 32.592 32.814 -0.222 RESID 118 (K): H 7.721 7.721 7.770 -0.049 RESID 119 (F): N 114.490 114.490 117.793 -3.303 RESID 119 (F): HA 5.016 5.016 5.518 -0.502 RESID 119 (F): C 176.477 176.477 176.063 0.414 RESID 119 (F): CA 56.762 56.762 55.993 0.769 RESID 119 (F): CB 42.443 42.443 42.429 0.014 RESID 119 (F): H 8.252 8.252 7.470 0.782 RESID 120 (T): N 118.873 118.873 118.871 0.002 RESID 120 (T): HA 4.425 4.425 4.707 -0.282 RESID 120 (T): C 173.337 173.337 173.017 0.320 RESID 120 (T): CA 62.038 62.038 61.633 0.404 RESID 120 (T): CB 70.090 70.090 69.929 0.161 RESID 120 (T): H 8.539 8.539 9.024 -0.485 RESID 121 (L): N 126.426 126.426 127.216 -0.790 RESID 121 (L): HA 5.092 5.092 4.768 0.324 RESID 121 (L): C 178.286 178.286 176.788 1.498 RESID 121 (L): CA 54.089 54.089 53.704 0.385 RESID 121 (L): CB 41.860 41.860 42.974 -1.114 RESID 121 (L): H 8.956 8.956 8.549 0.407 RESID 122 (V): N 123.765 123.765 120.511 3.254 RESID 122 (V): HA 3.947 3.947 4.359 -0.412 RESID 122 (V): C 176.891 176.891 174.753 2.138 RESID 122 (V): CA 63.412 63.412 61.360 2.052 RESID 122 (V): CB 32.472 32.472 34.161 -1.689 RESID 122 (V): H 7.932 7.932 7.872 0.060 RESID 123 (S): N 127.276 127.276 121.001 6.275 RESID 123 (S): HA 4.445 4.445 4.543 -0.098 RESID 123 (S): C 174.560 174.560 175.691 -1.131 RESID 123 (S): CA 57.975 57.975 56.028 1.947 RESID 123 (S): CB 65.428 65.428 64.511 0.917 RESID 123 (S): H 9.131 9.131 8.249 0.882 RESID 124 (A): N 124.708 124.708 124.672 0.036 RESID 124 (A): HA 4.058 4.058 4.115 -0.057 RESID 124 (A): C 180.757 180.757 179.211 1.546 RESID 124 (A): CA 55.379 55.379 55.000 0.379 RESID 124 (A): CB 18.026 18.026 18.057 -0.031 RESID 124 (A): H 9.028 9.028 8.787 0.241 RESID 125 (Q): N 118.359 118.359 117.381 0.978 RESID 125 (Q): HA 4.101 4.101 4.016 0.085 RESID 125 (Q): C 178.419 178.419 177.663 0.756 RESID 125 (Q): CA 59.253 59.253 58.678 0.575 RESID 125 (Q): CB 28.174 28.174 28.205 -0.031 RESID 125 (Q): H 8.594 8.594 8.912 -0.318 RESID 126 (Q): N 120.054 120.054 117.295 2.759 RESID 126 (Q): HA 3.983 3.983 4.255 -0.272 RESID 126 (Q): C 179.090 179.090 177.787 1.303 RESID 126 (Q): CA 58.929 58.929 58.222 0.707 RESID 126 (Q): CB 29.084 29.084 29.833 -0.749 RESID 126 (Q): H 7.907 7.907 7.701 0.206 RESID 127 (L): N 119.998 119.998 122.355 -2.357 RESID 127 (L): HA 3.937 3.937 3.916 0.021 RESID 127 (L): C 177.893 177.893 177.984 -0.091 RESID 127 (L): CA 58.050 58.050 58.923 -0.873 RESID 127 (L): CB 41.704 41.704 42.173 -0.469 RESID 127 (L): H 8.100 8.100 8.730 -0.630 RESID 128 (S): N 114.373 114.373 114.223 0.150 RESID 128 (S): C 177.333 177.333 176.744 0.589 RESID 128 (S): CA 62.123 62.123 61.394 0.729 RESID 128 (S): CB 62.821 62.821 63.132 -0.311 RESID 128 (S): H 8.258 8.258 7.932 0.326 RESID 129 (M): N 120.405 120.405 120.932 -0.527 RESID 129 (M): HA 4.246 4.246 4.056 0.190 RESID 129 (M): C 178.083 178.083 178.323 -0.240 RESID 129 (M): CA 58.410 58.410 58.504 -0.094 RESID 129 (M): CB 32.333 32.333 31.959 0.374 RESID 129 (M): H 7.918 7.918 7.847 0.071 RESID 130 (A): N 122.811 122.811 122.320 0.491 RESID 130 (A): HA 4.113 4.113 3.823 0.290 RESID 130 (A): C 180.056 180.056 179.631 0.425 RESID 130 (A): CA 55.068 55.068 55.530 -0.462 RESID 130 (A): CB 19.307 19.307 17.923 1.384 RESID 130 (A): H 8.023 8.023 8.826 -0.803 RESID 131 (K): N 115.973 115.973 117.261 -1.288 RESID 131 (K): HA 3.710 3.710 3.833 -0.123 RESID 131 (K): C 178.321 178.321 179.320 -0.999 RESID 131 (K): CA 60.930 60.930 59.987 0.943 RESID 131 (K): CB 32.371 32.371 32.064 0.307 RESID 131 (K): H 8.216 8.216 8.220 -0.004 RESID 132 (Q): N 118.311 118.311 117.833 0.478 RESID 132 (Q): HA 4.209 4.209 4.329 -0.120 RESID 132 (Q): C 180.031 180.031 178.747 1.284 RESID 132 (Q): CA 59.139 59.139 58.437 0.702 RESID 132 (Q): CB 28.753 28.753 28.566 0.188 RESID 132 (Q): H 7.814 7.814 7.656 0.158 RESID 133 (Q): N 119.817 119.817 117.975 1.842 RESID 133 (Q): HA 4.061 4.061 4.044 0.017 RESID 133 (Q): C 177.492 177.492 178.035 -0.543 RESID 133 (Q): CA 58.553 58.553 58.460 0.093 RESID 133 (Q): CB 28.441 28.441 28.884 -0.443 RESID 133 (Q): H 8.184 8.184 8.324 -0.140 RESID 134 (L): N 118.048 118.048 114.509 3.539 RESID 134 (L): HA 4.387 4.387 4.338 0.049 RESID 134 (L): C 177.011 177.011 177.923 -0.912 RESID 134 (L): CA 54.643 54.643 55.716 -1.073 RESID 134 (L): CB 42.590 42.590 42.795 -0.205 RESID 134 (L): H 7.537 7.537 7.974 -0.437 RESID 135 (G): N 107.930 107.930 105.418 2.512 RESID 135 (G): C 174.507 174.507 174.758 -0.251 RESID 135 (G): CA 46.108 46.108 44.817 1.291 RESID 135 (G): H 7.808 7.808 7.746 0.062 RESID 136 (L): N 120.357 120.357 122.221 -1.864 RESID 136 (L): HA 4.541 4.541 4.351 0.190 RESID 136 (L): C 176.560 176.560 176.130 0.430 RESID 136 (L): CA 53.594 53.594 55.097 -1.503 RESID 136 (L): CB 42.991 42.991 42.992 -0.001 RESID 136 (L): H 8.074 8.074 7.993 0.081 RESID 137 (S): N 118.417 118.417 112.103 6.314 RESID 137 (S): HA 4.730 4.730 4.851 -0.121 RESID 137 (S): C 174.656 174.656 172.889 1.767 RESID 137 (S): CA 56.467 56.467 55.823 0.644 RESID 137 (S): CB 63.455 63.455 65.015 -1.560 RESID 137 (S): H 8.852 8.852 8.502 0.350 RESID 138 (P): HA 4.225 4.225 4.295 -0.070 RESID 138 (P): C 177.560 177.560 176.721 0.839 RESID 138 (P): CA 65.266 65.266 64.474 0.792 RESID 138 (P): CB 32.096 32.096 32.286 -0.190 RESID 139 (Q): N 113.852 113.852 114.971 -1.119 RESID 139 (Q): HA 4.273 4.273 4.268 0.005 RESID 139 (Q): C 176.293 176.293 176.305 -0.012 RESID 139 (Q): CA 56.073 56.073 56.941 -0.868 RESID 139 (Q): CB 28.734 28.734 29.605 -0.871 RESID 139 (Q): H 8.024 8.024 7.896 0.128 RESID 140 (D): N 121.584 121.584 119.615 1.969 RESID 140 (D): HA 4.590 4.590 4.413 0.177 RESID 140 (D): C 176.407 176.407 176.336 0.071 RESID 140 (D): CA 55.012 55.012 56.145 -1.133 RESID 140 (D): CB 41.841 41.841 41.573 0.268 RESID 140 (D): H 7.657 7.657 7.732 -0.075 RESID 141 (S): N 117.327 117.327 111.153 6.174 RESID 141 (S): HA 4.581 4.581 4.156 0.425 RESID 141 (S): C 174.638 174.638 175.282 -0.644 RESID 141 (S): CA 57.729 57.729 59.672 -1.943 RESID 141 (S): CB 64.396 64.396 63.048 1.348 RESID 141 (S): H 8.479 8.479 7.495 0.984 RESID 142 (L): N 121.973 121.973 121.621 0.352 RESID 142 (L): HA 4.100 4.100 4.196 -0.096 RESID 142 (L): C 177.284 177.284 178.364 -1.080 RESID 142 (L): CA 55.774 55.774 56.959 -1.185 RESID 142 (L): CB 41.260 41.260 42.040 -0.780 RESID 142 (L): H 9.184 9.184 9.060 0.124 RESID 143 (G): N 105.047 105.047 104.034 1.013 RESID 143 (G): C 174.932 174.932 174.528 0.404 RESID 143 (G): CA 46.219 46.219 46.280 -0.061 RESID 143 (G): H 8.279 8.279 8.704 -0.425 RESID 144 (T): N 113.208 113.208 113.310 -0.102 RESID 144 (T): HA 4.406 4.406 4.635 -0.229 RESID 144 (T): C 174.957 174.957 173.785 1.172 RESID 144 (T): CA 61.005 61.005 60.272 0.733 RESID 144 (T): CB 70.202 70.202 71.073 -0.871 RESID 144 (T): H 7.650 7.650 7.562 0.088 RESID 145 (R): N 125.189 125.189 125.961 -0.772 RESID 145 (R): HA 4.021 4.021 4.183 -0.162 RESID 145 (R): C 177.630 177.630 178.663 -1.033 RESID 145 (R): CA 59.676 59.676 59.295 0.380 RESID 145 (R): CB 29.891 29.891 29.626 0.265 RESID 145 (R): H 8.758 8.758 8.874 -0.116 RESID 146 (S): N 112.109 112.109 113.361 -1.252 RESID 146 (S): HA 4.097 4.097 4.243 -0.146 RESID 146 (S): C 177.531 177.531 176.462 1.069 RESID 146 (S): CA 61.516 61.516 61.593 -0.077 RESID 146 (S): CB 62.210 62.210 62.433 -0.223 RESID 146 (S): H 8.443 8.443 8.740 -0.297 RESID 147 (K): N 122.809 122.809 121.981 0.828 RESID 147 (K): HA 4.170 4.170 4.144 0.026 RESID 147 (K): C 177.856 177.856 178.671 -0.815 RESID 147 (K): CA 58.686 58.686 58.973 -0.287 RESID 147 (K): CB 32.413 32.413 32.509 -0.096 RESID 147 (K): H 7.444 7.444 7.866 -0.422 RESID 148 (A): N 121.555 121.555 123.366 -1.811 RESID 148 (A): HA 3.890 3.890 4.048 -0.158 RESID 148 (A): C 179.284 179.284 179.241 0.043 RESID 148 (A): CA 55.571 55.571 55.144 0.427 RESID 148 (A): CB 19.343 19.343 18.504 0.839 RESID 148 (A): H 8.013 8.013 8.374 -0.361 RESID 149 (I): N 116.550 116.550 118.744 -2.194 RESID 149 (I): HA 3.530 3.530 3.634 -0.104 RESID 149 (I): C 177.584 177.584 178.086 -0.502 RESID 149 (I): CA 65.002 65.002 65.375 -0.373 RESID 149 (I): CB 37.656 37.656 37.725 -0.069 RESID 149 (I): H 8.293 8.293 8.875 -0.582 RESID 150 (G): N 106.997 106.997 108.336 -1.339 RESID 150 (G): C 176.883 176.883 175.996 0.887 RESID 150 (G): CA 47.324 47.324 47.303 0.021 RESID 150 (G): H 7.680 7.680 8.404 -0.724 RESID 151 (I): N 122.296 122.296 122.619 -0.323 RESID 151 (I): HA 3.540 3.540 3.576 -0.036 RESID 151 (I): C 177.367 177.367 177.736 -0.369 RESID 151 (I): CA 64.875 64.875 64.763 0.112 RESID 151 (I): CB 37.416 37.416 38.096 -0.680 RESID 151 (I): H 8.077 8.077 7.544 0.533 RESID 152 (A): N 120.866 120.866 121.982 -1.116 RESID 152 (A): HA 3.806 3.806 3.889 -0.083 RESID 152 (A): C 179.805 179.805 179.604 0.201 RESID 152 (A): CA 55.189 55.189 55.540 -0.351 RESID 152 (A): CB 19.407 19.407 18.362 1.045 RESID 152 (A): H 8.530 8.530 8.699 -0.169 RESID 153 (R): N 116.459 116.459 115.271 1.188 RESID 153 (R): HA 4.072 4.072 4.165 -0.093 RESID 153 (R): C 179.432 179.432 178.246 1.186 RESID 153 (R): CA 59.251 59.251 58.218 1.033 RESID 153 (R): CB 29.964 29.964 30.422 -0.458 RESID 153 (R): H 8.564 8.564 8.191 0.373 RESID 154 (N): N 119.152 119.152 116.537 2.615 RESID 154 (N): HA 4.440 4.440 4.587 -0.147 RESID 154 (N): C 177.180 177.180 176.341 0.839 RESID 154 (N): CA 56.527 56.527 54.592 1.935 RESID 154 (N): CB 39.322 39.322 38.250 1.072 RESID 154 (N): H 7.674 7.674 7.863 -0.189 RESID 155 (V): N 109.163 109.163 116.612 -7.449 RESID 155 (V): HA 4.450 4.450 4.126 0.324 RESID 155 (V): C 175.169 175.169 176.267 -1.098 RESID 155 (V): CA 60.901 60.901 62.498 -1.597 RESID 155 (V): CB 31.930 31.930 32.745 -0.815 RESID 155 (V): H 7.754 7.754 7.642 0.112 RESID 156 (G): N 109.022 109.022 107.403 1.619 RESID 156 (G): C 174.628 174.628 173.349 1.279 RESID 156 (G): CA 45.937 45.937 45.204 0.733 RESID 156 (G): H 7.590 7.590 7.838 -0.248 RESID 157 (A): N 120.391 120.391 121.508 -1.117 RESID 157 (A): HA 4.118 4.118 4.639 -0.521 RESID 157 (A): C 176.377 176.377 175.680 0.697 RESID 157 (A): CA 51.492 51.492 50.401 1.091 RESID 157 (A): CB 19.781 19.781 21.307 -1.526 RESID 157 (A): H 8.266 8.266 8.084 0.182 RESID 158 (H): N 119.967 119.967 117.531 2.436 RESID 158 (H): HA 4.493 4.493 4.905 -0.412 RESID 158 (H): C 175.363 175.363 175.345 0.018 RESID 158 (H): CA 56.433 56.433 58.100 -1.667 RESID 158 (H): CB 31.757 31.757 32.207 -0.450 RESID 158 (H): H 8.808 8.808 9.213 -0.405 RESID 159 (Y): N 115.212 115.212 114.797 0.415 RESID 159 (Y): HA 5.720 5.720 4.858 0.862 RESID 159 (Y): C 174.383 174.383 174.428 -0.045 RESID 159 (Y): CA 55.652 55.652 57.410 -1.758 RESID 159 (Y): CB 44.483 44.483 42.617 1.866 RESID 159 (Y): H 7.873 7.873 7.976 -0.103 RESID 160 (V): N 120.870 120.870 118.527 2.343 RESID 160 (V): HA 4.793 4.793 4.883 -0.090 RESID 160 (V): C 173.032 173.032 173.987 -0.955 RESID 160 (V): CA 60.534 60.534 60.013 0.521 RESID 160 (V): CB 35.619 35.619 36.361 -0.742 RESID 160 (V): H 8.907 8.907 9.048 -0.141 RESID 161 (L): N 127.713 127.713 128.429 -0.716 RESID 161 (L): HA 5.227 5.227 5.000 0.227 RESID 161 (L): C 175.029 175.029 175.116 -0.087 RESID 161 (L): CA 53.214 53.214 53.386 -0.172 RESID 161 (L): CB 45.443 45.443 43.120 2.323 RESID 161 (L): H 8.679 8.679 8.819 -0.140 RESID 162 (Y): N 129.946 129.946 130.749 -0.803 RESID 162 (Y): HA 4.859 4.859 4.874 -0.015 RESID 162 (Y): C 174.999 174.999 174.939 0.060 RESID 162 (Y): CA 57.483 57.483 58.913 -1.430 RESID 162 (Y): CB 40.900 40.900 38.452 2.448 RESID 162 (Y): H 9.401 9.401 9.680 -0.279 RESID 163 (S): N 116.344 116.344 119.047 -2.703 RESID 163 (S): HA 5.549 5.549 5.295 0.254 RESID 163 (S): C 173.621 173.621 174.038 -0.417 RESID 163 (S): CA 58.315 58.315 56.761 1.554 RESID 163 (S): CB 66.774 66.774 66.641 0.133 RESID 163 (S): H 8.765 8.765 8.199 0.566 RESID 164 (S): N 114.581 114.581 114.138 0.443 RESID 164 (S): HA 5.174 5.174 4.929 0.245 RESID 164 (S): C 172.210 172.210 172.775 -0.565 RESID 164 (S): CA 56.728 56.728 57.759 -1.031 RESID 164 (S): CB 66.224 66.224 65.953 0.272 RESID 164 (S): H 8.942 8.942 8.256 0.686 RESID 165 (A): N 126.629 126.629 122.008 4.621 RESID 165 (A): HA 5.470 5.470 5.573 -0.103 RESID 165 (A): C 174.550 174.550 176.072 -1.522 RESID 165 (A): CA 49.481 49.481 51.141 -1.660 RESID 165 (A): CB 20.010 20.010 22.111 -2.101 RESID 165 (A): H 8.780 8.780 8.231 0.549 RESID 166 (S): N 117.524 117.524 118.923 -1.399 RESID 166 (S): HA 4.440 4.440 4.818 -0.378 RESID 166 (S): C 172.972 172.972 174.243 -1.271 RESID 166 (S): CA 56.699 56.699 56.377 0.322 RESID 166 (S): CB 66.218 66.218 66.163 0.055 RESID 166 (S): H 9.376 9.376 8.935 0.441 RESID 167 (G): N 108.113 108.113 109.659 -1.546 RESID 167 (G): C 173.509 173.509 173.215 0.294 RESID 167 (G): CA 45.163 45.163 46.124 -0.961 RESID 167 (G): H 8.279 8.279 8.680 -0.401 RESID 168 (N): N 123.082 123.082 118.970 4.112 RESID 168 (N): HA 4.488 4.488 4.946 -0.458 RESID 168 (N): C 177.496 177.496 175.188 2.308 RESID 168 (N): CA 52.716 52.716 51.261 1.455 RESID 168 (N): CB 39.785 39.785 40.921 -1.136 RESID 168 (N): H 8.530 8.530 7.895 0.635 RESID 169 (V): N 125.917 125.917 124.926 0.991 RESID 169 (V): HA 3.681 3.681 3.914 -0.233 RESID 169 (V): C 175.643 175.643 176.656 -1.013 RESID 169 (V): CA 64.759 64.759 65.441 -0.682 RESID 169 (V): CB 31.835 31.835 32.114 -0.279 RESID 169 (V): H 8.959 8.959 8.653 0.306 RESID 170 (N): N 118.750 118.750 116.633 2.117 RESID 170 (N): HA 4.521 4.521 4.300 0.221 RESID 170 (N): C 175.588 175.588 173.859 1.729 RESID 170 (N): CA 54.993 54.993 55.147 -0.154 RESID 170 (N): CB 38.803 38.803 38.491 0.312 RESID 170 (N): H 8.553 8.553 7.927 0.626 RESID 171 (A): N 120.265 120.265 120.173 0.092 RESID 171 (A): HA 4.722 4.722 4.471 0.251 RESID 171 (A): C 172.344 172.344 174.428 -2.084 RESID 171 (A): CA 51.087 51.087 49.719 1.368 RESID 171 (A): CB 18.119 18.119 20.070 -1.951 RESID 171 (A): H 7.726 7.726 7.078 0.648 RESID 172 (P): HA 4.671 4.671 5.116 -0.445 RESID 172 (P): C 175.260 175.260 176.209 -0.949 RESID 172 (P): CA 63.708 63.708 61.656 2.053 RESID 172 (P): CB 32.842 32.842 33.602 -0.760 RESID 173 (T): N 115.724 115.724 116.949 -1.225 RESID 173 (T): HA 4.610 4.610 4.549 0.061 RESID 173 (T): C 173.912 173.912 173.978 -0.066 RESID 173 (T): CA 61.959 61.959 62.739 -0.780 RESID 173 (T): CB 70.177 70.177 68.725 1.452 RESID 173 (T): H 8.795 8.795 9.000 -0.205 RESID 174 (L): N 129.818 129.818 131.272 -1.454 RESID 174 (L): HA 5.173 5.173 5.311 -0.138 RESID 174 (L): C 174.373 174.373 175.635 -1.262 RESID 174 (L): CA 53.342 53.342 53.752 -0.410 RESID 174 (L): CB 44.696 44.696 42.539 2.156 RESID 174 (L): H 9.348 9.348 9.317 0.031 RESID 175 (Q): N 124.824 124.824 128.205 -3.381 RESID 175 (Q): HA 5.249 5.249 4.661 0.588 RESID 175 (Q): C 175.058 175.058 175.051 0.007 RESID 175 (Q): CA 54.216 54.216 55.738 -1.522 RESID 175 (Q): CB 32.040 32.040 29.187 2.853 RESID 175 (Q): H 9.125 9.125 8.900 0.225 RESID 176 (M): N 121.856 121.856 123.237 -1.381 RESID 176 (M): HA 5.566 5.566 5.678 -0.112 RESID 176 (M): C 175.098 175.098 175.629 -0.531 RESID 176 (M): CA 54.701 54.701 53.969 0.732 RESID 176 (M): CB 38.939 38.939 37.356 1.583 RESID 176 (M): H 8.568 8.568 8.949 -0.381 RESID 177 (Q): N 118.183 118.183 120.484 -2.301 RESID 177 (Q): HA 5.036 5.036 4.650 0.386 RESID 177 (Q): C 173.115 173.115 173.211 -0.096 RESID 177 (Q): CA 55.541 55.541 56.138 -0.597 RESID 177 (Q): CB 33.539 33.539 32.608 0.931 RESID 177 (Q): H 9.143 9.143 9.018 0.125 RESID 178 (L): N 125.893 125.893 129.981 -4.088 RESID 178 (L): HA 5.226 5.226 5.378 -0.152 RESID 178 (L): C 173.835 173.835 174.913 -1.078 RESID 178 (L): CA 53.629 53.629 53.853 -0.224 RESID 178 (L): CB 45.966 45.966 44.219 1.747 RESID 178 (L): H 9.370 9.370 9.564 -0.194 RESID 179 (M): N 128.662 128.662 126.696 1.966 RESID 179 (M): HA 5.302 5.302 5.288 0.014 RESID 179 (M): C 175.640 175.640 174.737 0.903 RESID 179 (M): CA 54.025 54.025 54.467 -0.441 RESID 179 (M): CB 37.724 37.724 34.704 3.020 RESID 179 (M): H 9.795 9.795 8.552 1.243 RESID 180 (L): N 129.401 129.401 127.241 2.160 RESID 180 (L): HA 4.597 4.597 4.068 0.529 RESID 180 (L): C 176.629 176.629 176.091 0.538 RESID 180 (L): CA 54.600 54.600 55.419 -0.819 RESID 180 (L): CB 43.561 43.561 41.785 1.776 RESID 180 (L): H 9.019 9.019 9.037 -0.018 RESID 181 (V): N 130.670 130.670 125.702 4.968 RESID 181 (V): HA 3.304 3.304 3.862 -0.558 RESID 181 (V): C 176.273 176.273 176.615 -0.342 RESID 181 (V): CA 66.944 66.944 64.134 2.810 RESID 181 (V): CB 31.684 31.684 32.262 -0.578 RESID 181 (V): H 7.959 7.959 8.032 -0.073 RESID 182 (Q): N 115.912 115.912 118.070 -2.158 RESID 182 (Q): HA 3.982 3.982 3.974 0.008 RESID 182 (Q): C 176.209 176.209 177.014 -0.805 RESID 182 (Q): CA 58.952 58.952 58.153 0.799 RESID 182 (Q): CB 29.156 29.156 28.684 0.471 RESID 182 (Q): H 8.373 8.373 8.062 0.311 RESID 183 (T): N 100.063 100.063 104.446 -4.383 RESID 183 (T): HA 4.585 4.585 4.519 0.066 RESID 183 (T): C 176.095 176.095 175.305 0.790 RESID 183 (T): CA 60.321 60.321 61.528 -1.207 RESID 183 (T): CB 71.074 71.074 70.615 0.459 RESID 183 (T): H 6.533 6.533 7.420 -0.887 RESID 184 (G): N 111.971 111.971 112.374 -0.403 RESID 184 (G): C 173.110 173.110 173.177 -0.067 RESID 184 (G): CA 45.914 45.914 45.072 0.842 RESID 184 (G): H 8.490 8.490 8.235 0.255 RESID 185 (E): N 118.233 118.233 117.970 0.263 RESID 185 (E): HA 4.320 4.320 4.682 -0.362 RESID 185 (E): C 175.662 175.662 175.379 0.283 RESID 185 (E): CA 55.482 55.482 53.868 1.614 RESID 185 (E): CB 31.430 31.430 31.990 -0.560 RESID 185 (E): H 7.600 7.600 7.647 -0.047 RESID 186 (I): N 123.086 123.086 122.183 0.903 RESID 186 (I): HA 4.561 4.561 4.448 0.113 RESID 186 (I): C 177.050 177.050 176.698 0.352 RESID 186 (I): CA 59.694 59.694 60.089 -0.395 RESID 186 (I): CB 35.584 35.584 36.913 -1.329 RESID 186 (I): H 8.821 8.821 8.666 0.155 RESID 187 (I): N 123.581 123.581 123.786 -0.205 RESID 187 (I): HA 4.559 4.559 4.564 -0.005 RESID 187 (I): C 175.495 175.495 174.542 0.953 RESID 187 (I): CA 60.955 60.955 61.823 -0.868 RESID 187 (I): CB 39.334 39.334 40.130 -0.796 RESID 187 (I): H 8.785 8.785 9.056 -0.271 RESID 188 (W): N 121.352 121.352 120.403 0.949 RESID 188 (W): HA 4.532 4.532 5.009 -0.477 RESID 188 (W): C 173.125 173.125 173.964 -0.839 RESID 188 (W): CA 59.075 59.075 57.516 1.559 RESID 188 (W): CB 31.348 31.348 33.313 -1.965 RESID 188 (W): H 7.691 7.691 7.877 -0.186 RESID 189 (S): N 121.263 121.263 117.295 3.968 RESID 189 (S): HA 4.536 4.536 3.896 0.640 RESID 189 (S): C 171.152 171.152 171.628 -0.476 RESID 189 (S): CA 56.768 56.768 56.234 0.534 RESID 189 (S): CB 65.792 65.792 66.238 -0.446 RESID 189 (S): H 6.981 6.981 7.552 -0.571 RESID 190 (G): N 107.507 107.507 105.245 2.262 RESID 190 (G): C 171.156 171.156 171.871 -0.715 RESID 190 (G): CA 45.040 45.040 45.158 -0.118 RESID 190 (G): H 7.815 7.815 8.252 -0.437 RESID 191 (K): N 119.422 119.422 117.989 1.433 RESID 191 (K): HA 5.649 5.649 5.496 0.153 RESID 191 (K): C 175.758 175.758 174.825 0.933 RESID 191 (K): CA 54.875 54.875 55.229 -0.354 RESID 191 (K): CB 36.761 36.761 36.319 0.442 RESID 191 (K): H 8.293 8.293 8.323 -0.030 RESID 192 (G): N 110.603 110.603 107.102 3.501 RESID 192 (G): C 171.192 171.192 172.716 -1.524 RESID 192 (G): CA 45.379 45.379 45.591 -0.212 RESID 192 (G): H 8.914 8.914 8.298 0.616 RESID 193 (A): N 125.444 125.444 129.337 -3.893 RESID 193 (A): HA 4.685 4.685 5.067 -0.382 RESID 193 (A): C 176.861 176.861 177.593 -0.732 RESID 193 (A): CA 52.205 52.205 51.878 0.327 RESID 193 (A): CB 20.243 20.243 19.418 0.825 RESID 193 (A): H 8.360 8.360 8.544 -0.184 RESID 194 (V): N 122.659 122.659 120.707 1.952 RESID 194 (V): HA 4.220 4.220 4.301 -0.081 RESID 194 (V): C 175.385 175.385 174.678 0.707 RESID 194 (V): CA 61.252 61.252 60.252 1.000 RESID 194 (V): CB 32.846 32.846 34.037 -1.191 RESID 194 (V): H 8.279 8.279 8.755 -0.476 RESID 195 (S): N 122.496 122.496 117.121 5.375 RESID 195 (S): HA 4.769 4.769 4.443 0.326 RESID 195 (S): C 174.298 174.298 172.943 1.355 RESID 195 (S): CA 57.364 57.364 56.959 0.404 RESID 195 (S): CB 64.988 64.988 64.773 0.215 RESID 195 (S): H 9.140 9.140 7.912 1.228 RESID 196 (Q): N 122.315 122.315 120.752 1.563 RESID 196 (Q): HA 4.530 4.530 4.175 0.355 RESID 196 (Q): C 175.370 175.370 175.001 0.369 RESID 196 (Q): CA 56.084 56.084 54.842 1.242 RESID 196 (Q): CB 30.901 30.901 30.322 0.579 RESID 196 (Q): H 8.700 8.700 8.403 0.297 N HA C CA CB H RESID 4 (M): 3.974 -0.198 0.399 -0.305 0.970 0.233 RESID 5 (V): 1.359 -0.019 -0.072 0.992 0.352 0.842 RESID 6 (G): 1.823 ----- -0.224 0.231 ----- 0.750 RESID 7 (Q): 0.403 ----- 0.194 -0.204 0.408 -0.146 RESID 8 (R): 0.029 -0.299 0.682 0.529 0.276 -0.089 RESID 9 (E): -1.221 ----- -0.950 -0.205 -0.216 -0.143 RESID 12 (P): ----- -0.033 0.361 0.279 -0.016 ----- RESID 13 (V): 0.256 0.144 0.324 -0.963 0.899 -0.287 RESID 14 (E): -1.495 0.084 -0.138 -0.575 0.035 -0.279 RESID 15 (E): ----- 0.153 0.913 -0.142 0.628 ----- RESID 16 (V): 0.310 0.104 -0.518 -0.149 1.133 -0.175 RESID 17 (K): -2.555 0.131 -0.471 -0.671 0.620 0.027 RESID 23 (P): ----- -0.126 0.433 0.262 -0.352 ----- RESID 24 (A): -0.771 -0.205 0.816 0.575 0.524 0.178 RESID 25 (E): -2.151 0.138 -0.668 -1.022 -0.673 -0.333 RESID 29 (P): ----- -0.016 ----- -0.141 -0.290 ----- RESID 30 (V): -3.050 ----- ----- 0.571 -1.191 0.102 RESID 31 (P): ----- ----- 0.734 ----- ----- ----- RESID 32 (T): -1.091 -0.112 -0.744 0.141 0.320 0.448 RESID 33 (V): 2.565 ----- -0.510 -1.887 1.561 -0.426 RESID 34 (P): ----- -0.053 0.406 0.499 -0.159 ----- RESID 35 (S): -0.032 -0.090 -0.876 0.141 0.565 -0.016 RESID 36 (V): 1.089 ----- -0.581 -0.980 1.038 -0.128 RESID 37 (P): ----- 0.145 -0.493 -1.284 0.358 ----- RESID 38 (T): 2.108 0.035 -0.096 -0.684 0.440 0.559 RESID 39 (I): -3.087 0.198 -0.344 -0.549 0.316 -0.306 RESID 43 (P): ----- 0.009 0.195 0.212 -0.035 ----- RESID 44 (G): -2.661 ----- -0.124 -0.116 ----- -0.061 RESID 45 (P): ----- -0.192 0.376 0.246 -0.295 ----- RESID 46 (I): -1.378 0.198 -0.045 -0.749 0.802 -0.037 RESID 47 (E): 3.805 0.203 0.714 -0.856 1.598 -0.340 RESID 48 (H): -0.413 -0.664 -0.478 -0.007 -3.248 0.021 RESID 49 (E): -0.203 -0.028 0.634 0.788 -1.793 -0.344 RESID 50 (D): -0.223 0.052 0.561 0.563 1.271 0.023 RESID 51 (Q): -2.298 ----- -0.117 -0.471 -0.022 0.456 RESID 52 (T): -2.200 -0.017 -0.198 -0.338 0.384 0.174 RESID 53 (A): 1.697 -0.074 -0.568 0.300 -0.274 0.017 RESID 57 (P): ----- -0.138 0.775 0.691 -0.326 ----- RESID 58 (H): 3.870 -0.196 -0.718 -0.232 -1.229 0.151 RESID 59 (I): 1.084 -0.122 -1.025 0.745 -0.024 -0.294 RESID 60 (R): 2.674 0.044 0.102 -0.519 0.642 -0.140 RESID 61 (H): 4.232 -0.030 -0.518 -1.284 -2.585 0.047 RESID 62 (Y): -0.427 -0.157 0.492 2.198 -1.939 -0.313 RESID 63 (D): -1.613 0.219 0.963 -1.206 -0.866 0.229 RESID 64 (W): -0.978 0.128 1.172 -0.783 0.639 -0.537 RESID 65 (N): 0.676 -0.238 -0.288 1.851 1.574 0.502 RESID 66 (G): -0.304 ----- 1.067 1.385 ----- 0.397 RESID 67 (A): -3.922 0.079 0.636 0.014 0.985 -0.826 RESID 68 (M): -3.671 -0.035 -0.706 -0.221 0.524 -0.004 RESID 69 (Q): 0.276 -0.037 -0.395 0.754 -0.881 0.659 RESID 70 (P): ----- 0.057 1.026 -0.021 -0.145 ----- RESID 71 (M): -0.724 -0.292 -1.139 1.022 1.158 -1.291 RESID 72 (V): -2.232 -0.162 -1.043 0.339 0.273 -0.467 RESID 73 (S): -2.187 -0.051 1.252 0.454 -0.529 -0.510 RESID 74 (K): 1.095 -0.229 -0.449 0.724 -0.211 0.137 RESID 75 (M): 2.818 -0.533 0.213 0.989 0.820 -0.136 RESID 76 (L): -2.474 -0.563 0.210 1.868 -0.434 0.166 RESID 77 (G): -2.232 ----- 0.168 -0.024 ----- -0.120 RESID 78 (A): 1.100 -0.343 0.673 1.058 -1.785 0.225 RESID 79 (D): 0.479 -0.297 1.339 0.419 -0.380 -0.081 RESID 80 (G): 0.074 ----- 0.898 0.462 ----- 0.284 RESID 81 (V): 0.698 -0.921 0.290 2.816 -1.804 -0.021 RESID 82 (T): 2.022 -0.102 1.188 0.630 -1.585 -0.100 RESID 83 (A): 3.176 0.223 -0.378 0.124 -0.033 0.104 RESID 84 (G): -1.471 ----- 0.845 0.624 ----- -0.430 RESID 85 (S): -0.668 0.316 -1.634 1.655 0.104 0.041 RESID 86 (V): 0.504 0.584 1.714 1.321 -0.085 1.162 RESID 87 (L): -0.351 0.283 -0.341 0.923 4.605 0.199 RESID 88 (L): -1.249 0.094 -1.888 -0.067 2.550 0.306 RESID 89 (V): 6.163 -0.035 -0.484 0.873 0.460 1.039 RESID 90 (D): 0.040 0.078 -0.699 -0.046 -0.429 -0.678 RESID 91 (S): -0.780 -0.001 -1.010 -1.065 0.254 -0.649 RESID 92 (V): -2.507 -0.052 0.527 -1.814 -0.351 -1.054 RESID 93 (N): 4.206 0.010 0.731 0.069 -0.286 -0.145 RESID 94 (N): 2.852 -0.069 -0.790 0.719 -0.375 0.256 RESID 95 (R): 4.639 0.065 0.199 -0.872 -1.618 0.320 RESID 96 (T): -4.937 0.744 -0.616 -0.690 1.845 0.291 RESID 97 (N): -3.378 0.127 0.527 -0.481 -1.448 -0.475 RESID 98 (G): 2.113 ----- -0.182 0.948 ----- 0.709 RESID 99 (S): 0.669 -0.953 -1.136 1.190 -1.013 0.222 RESID 100 (L): 2.512 -0.149 -0.822 1.373 -0.023 -0.830 RESID 101 (N): 0.654 -0.012 -0.326 0.274 -1.191 0.475 RESID 102 (A): 3.002 -0.140 1.008 0.144 -0.406 0.129 RESID 103 (A): 3.874 0.203 1.569 1.141 -0.858 0.766 RESID 104 (E): -0.850 0.048 1.420 -0.234 0.989 -0.955 RESID 105 (A): 1.294 -0.370 -1.191 0.555 -1.335 -0.525 RESID 106 (T): -0.273 -0.334 -0.628 0.319 0.484 -0.047 RESID 107 (E): -0.471 -0.015 -0.111 -0.431 0.043 0.020 RESID 108 (T): -1.731 -0.106 -0.509 0.394 -0.236 0.013 RESID 109 (L): 2.825 0.202 -0.729 -0.150 -0.002 -0.748 RESID 110 (R): -0.544 -0.144 -0.208 1.068 0.383 0.545 RESID 111 (N): -0.268 -0.034 0.460 0.097 -0.543 0.094 RESID 112 (A): -0.723 -0.075 0.222 -0.113 -1.498 -0.151 RESID 113 (L): -0.861 -0.051 -1.645 -1.016 3.069 -0.864 RESID 114 (A): -0.734 0.290 -0.174 -0.730 0.218 0.074 RESID 115 (N): -0.504 0.114 -1.455 -0.816 0.589 -0.038 RESID 116 (N): -0.838 -0.053 -0.879 0.904 0.023 0.471 RESID 117 (G): -1.944 ----- -0.381 0.226 ----- 0.325 RESID 118 (K): 0.193 -0.230 -0.322 1.149 -0.222 -0.049 RESID 119 (F): -3.303 -0.502 0.414 0.769 0.014 0.782 RESID 120 (T): 0.002 -0.282 0.320 0.404 0.161 -0.485 RESID 121 (L): -0.790 0.324 1.498 0.385 -1.114 0.407 RESID 122 (V): 3.254 -0.412 2.138 2.052 -1.689 0.060 RESID 123 (S): 6.275 -0.098 -1.131 1.947 0.917 0.882 RESID 124 (A): 0.036 -0.057 1.546 0.379 -0.031 0.241 RESID 125 (Q): 0.978 0.085 0.756 0.575 -0.031 -0.318 RESID 126 (Q): 2.759 -0.272 1.303 0.707 -0.749 0.206 RESID 127 (L): -2.357 0.021 -0.091 -0.873 -0.469 -0.630 RESID 128 (S): 0.150 ----- 0.589 0.729 -0.311 0.326 RESID 129 (M): -0.527 0.190 -0.240 -0.094 0.374 0.071 RESID 130 (A): 0.491 0.290 0.425 -0.462 1.384 -0.803 RESID 131 (K): -1.288 -0.123 -0.999 0.943 0.307 -0.004 RESID 132 (Q): 0.478 -0.120 1.284 0.702 0.188 0.158 RESID 133 (Q): 1.842 0.017 -0.543 0.093 -0.443 -0.140 RESID 134 (L): 3.539 0.049 -0.912 -1.073 -0.205 -0.437 RESID 135 (G): 2.512 ----- -0.251 1.291 ----- 0.062 RESID 136 (L): -1.864 0.190 0.430 -1.503 -0.001 0.081 RESID 137 (S): 6.314 -0.121 1.767 0.644 -1.560 0.350 RESID 138 (P): ----- -0.070 0.839 0.792 -0.190 ----- RESID 139 (Q): -1.119 0.005 -0.012 -0.868 -0.871 0.128 RESID 140 (D): 1.969 0.177 0.071 -1.133 0.268 -0.075 RESID 141 (S): 6.174 0.425 -0.644 -1.943 1.348 0.984 RESID 142 (L): 0.352 -0.096 -1.080 -1.185 -0.780 0.124 RESID 143 (G): 1.013 ----- 0.404 -0.061 ----- -0.425 RESID 144 (T): -0.102 -0.229 1.172 0.733 -0.871 0.088 RESID 145 (R): -0.772 -0.162 -1.033 0.380 0.265 -0.116 RESID 146 (S): -1.252 -0.146 1.069 -0.077 -0.223 -0.297 RESID 147 (K): 0.828 0.026 -0.815 -0.287 -0.096 -0.422 RESID 148 (A): -1.811 -0.158 0.043 0.427 0.839 -0.361 RESID 149 (I): -2.194 -0.104 -0.502 -0.373 -0.069 -0.582 RESID 150 (G): -1.339 ----- 0.887 0.021 ----- -0.724 RESID 151 (I): -0.323 -0.036 -0.369 0.112 -0.680 0.533 RESID 152 (A): -1.116 -0.083 0.201 -0.351 1.045 -0.169 RESID 153 (R): 1.188 -0.093 1.186 1.033 -0.458 0.373 RESID 154 (N): 2.615 -0.147 0.839 1.935 1.072 -0.189 RESID 155 (V): -7.449 0.324 -1.098 -1.597 -0.815 0.112 RESID 156 (G): 1.619 ----- 1.279 0.733 ----- -0.248 RESID 157 (A): -1.117 -0.521 0.697 1.091 -1.526 0.182 RESID 158 (H): 2.436 -0.412 0.018 -1.667 -0.450 -0.405 RESID 159 (Y): 0.415 0.862 -0.045 -1.758 1.866 -0.103 RESID 160 (V): 2.343 -0.090 -0.955 0.521 -0.742 -0.141 RESID 161 (L): -0.716 0.227 -0.087 -0.172 2.323 -0.140 RESID 162 (Y): -0.803 -0.015 0.060 -1.430 2.448 -0.279 RESID 163 (S): -2.703 0.254 -0.417 1.554 0.133 0.566 RESID 164 (S): 0.443 0.245 -0.565 -1.031 0.272 0.686 RESID 165 (A): 4.621 -0.103 -1.522 -1.660 -2.101 0.549 RESID 166 (S): -1.399 -0.378 -1.271 0.322 0.055 0.441 RESID 167 (G): -1.546 ----- 0.294 -0.961 ----- -0.401 RESID 168 (N): 4.112 -0.458 2.308 1.455 -1.136 0.635 RESID 169 (V): 0.991 -0.233 -1.013 -0.682 -0.279 0.306 RESID 170 (N): 2.117 0.221 1.729 -0.154 0.312 0.626 RESID 171 (A): 0.092 0.251 -2.084 1.368 -1.951 0.648 RESID 172 (P): ----- -0.445 -0.949 2.053 -0.760 ----- RESID 173 (T): -1.225 0.061 -0.066 -0.780 1.452 -0.205 RESID 174 (L): -1.454 -0.138 -1.262 -0.410 2.156 0.031 RESID 175 (Q): -3.381 0.588 0.007 -1.522 2.853 0.225 RESID 176 (M): -1.381 -0.112 -0.531 0.732 1.583 -0.381 RESID 177 (Q): -2.301 0.386 -0.096 -0.597 0.931 0.125 RESID 178 (L): -4.088 -0.152 -1.078 -0.224 1.747 -0.194 RESID 179 (M): 1.966 0.014 0.903 -0.441 3.020 1.243 RESID 180 (L): 2.160 0.529 0.538 -0.819 1.776 -0.018 RESID 181 (V): 4.968 -0.558 -0.342 2.810 -0.578 -0.073 RESID 182 (Q): -2.158 0.008 -0.805 0.799 0.471 0.311 RESID 183 (T): -4.383 0.066 0.790 -1.207 0.459 -0.887 RESID 184 (G): -0.403 ----- -0.067 0.842 ----- 0.255 RESID 185 (E): 0.263 -0.362 0.283 1.614 -0.560 -0.047 RESID 186 (I): 0.903 0.113 0.352 -0.395 -1.329 0.155 RESID 187 (I): -0.205 -0.005 0.953 -0.868 -0.796 -0.271 RESID 188 (W): 0.949 -0.477 -0.839 1.559 -1.965 -0.186 RESID 189 (S): 3.968 0.640 -0.476 0.534 -0.446 -0.571 RESID 190 (G): 2.262 ----- -0.715 -0.118 ----- -0.437 RESID 191 (K): 1.433 0.153 0.933 -0.354 0.442 -0.030 RESID 192 (G): 3.501 ----- -1.524 -0.212 ----- 0.616 RESID 193 (A): -3.893 -0.382 -0.732 0.327 0.825 -0.184 RESID 194 (V): 1.952 -0.081 0.707 1.000 -1.191 -0.476 RESID 195 (S): 5.375 0.326 1.355 0.404 0.215 1.228 RESID 196 (Q): 1.563 0.355 0.369 1.242 0.579 0.297 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 164 Average Difference: -0.250 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 186 Average Difference: 0.008 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 176 Average Difference: -0.009 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 177 Average Difference: -0.135 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 161 Average Difference: -0.048 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 164 Average Difference: -0.011 +/- 0.452 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.250 0.424 RESID 3 (H): C 173.984 173.984 174.644 -0.660 RESID 3 (H): CA 55.399 55.399 56.108 -0.710 RESID 3 (H): CB 29.078 29.078 29.545 -0.467 RESID 4 (M): N 122.806 122.806 114.788 8.018 RESID 4 (M): HA 4.485 4.485 4.069 0.416 RESID 4 (M): C 175.849 175.849 174.997 0.852 RESID 4 (M): CA 55.353 55.353 56.986 -1.633 RESID 4 (M): CB 33.158 33.158 31.399 1.759 RESID 4 (M): H 8.424 8.424 8.806 -0.383 RESID 5 (V): N 122.038 122.038 118.037 4.001 RESID 5 (V): HA 4.075 4.075 4.345 -0.270 RESID 5 (V): C 176.576 176.576 175.411 1.165 RESID 5 (V): CA 62.630 62.630 62.450 0.180 RESID 5 (V): CB 32.769 32.769 32.791 -0.022 RESID 5 (V): H 8.226 8.226 7.742 0.484 RESID 6 (G): N 112.836 112.836 110.193 2.643 RESID 6 (G): C 173.893 173.893 173.454 0.439 RESID 6 (G): CA 45.246 45.246 44.646 0.600 RESID 6 (G): H 8.502 8.502 7.920 0.582 RESID 7 (Q): N 119.793 119.793 120.999 -1.206 RESID 7 (Q): C 175.757 175.757 175.441 0.316 RESID 7 (Q): CA 55.645 55.645 55.322 0.324 RESID 7 (Q): CB 29.790 29.790 29.386 0.404 RESID 7 (Q): H 8.116 8.116 8.109 0.007 RESID 8 (R): N 122.587 122.587 120.704 1.883 RESID 8 (R): HA 4.313 4.313 4.112 0.201 RESID 8 (R): C 175.932 175.932 175.180 0.752 RESID 8 (R): CA 56.069 56.069 56.530 -0.461 RESID 8 (R): CB 30.942 30.942 28.777 2.165 RESID 8 (R): H 8.398 8.398 8.391 0.007 RESID 9 (E): N 123.302 123.302 121.282 2.020 RESID 9 (E): C 174.195 174.195 175.447 -1.252 RESID 9 (E): CA 54.026 54.026 55.020 -0.994 RESID 9 (E): CB 29.231 29.231 30.051 -0.820 RESID 9 (E): H 8.391 8.391 8.159 0.232 RESID 12 (P): HA 4.419 4.419 4.350 0.069 RESID 12 (P): C 176.901 176.901 175.449 1.452 RESID 12 (P): CA 63.035 63.035 63.633 -0.598 RESID 12 (P): CB 32.013 32.013 31.911 0.102 RESID 13 (V): N 120.126 120.126 120.277 -0.151 RESID 13 (V): HA 4.045 4.045 4.410 -0.365 RESID 13 (V): C 176.109 176.109 175.777 0.332 RESID 13 (V): CA 62.376 62.376 59.852 2.525 RESID 13 (V): CB 32.756 32.756 34.031 -1.275 RESID 13 (V): H 8.122 8.122 7.555 0.567 RESID 14 (E): N 124.120 124.120 124.267 -0.147 RESID 14 (E): HA 4.318 4.318 4.518 -0.200 RESID 14 (E): C 175.866 175.866 176.110 -0.244 RESID 14 (E): CA 55.975 55.975 55.960 0.015 RESID 14 (E): CB 29.928 29.928 29.250 0.678 RESID 14 (E): H 8.363 8.363 8.541 -0.178 RESID 15 (E): HA 4.306 4.306 4.345 -0.039 RESID 15 (E): C 175.899 175.899 176.523 -0.624 RESID 15 (E): CA 56.101 56.101 55.523 0.578 RESID 15 (E): CB 29.999 29.999 30.622 -0.623 RESID 16 (V): N 122.468 122.468 122.917 -0.449 RESID 16 (V): HA 4.057 4.057 3.936 0.121 RESID 16 (V): C 175.740 175.740 176.376 -0.636 RESID 16 (V): CA 62.320 62.320 62.952 -0.632 RESID 16 (V): CB 32.687 32.687 31.314 1.373 RESID 16 (V): H 8.176 8.176 8.414 -0.238 RESID 17 (K): N 126.968 126.968 127.157 -0.189 RESID 17 (K): HA 4.597 4.597 4.528 0.069 RESID 17 (K): C 174.199 174.199 175.430 -1.231 RESID 17 (K): CA 53.895 53.895 56.430 -2.535 RESID 17 (K): CB 32.620 32.620 31.024 1.596 RESID 17 (K): H 8.369 8.369 8.279 0.090 RESID 23 (P): HA 4.382 4.382 4.462 -0.080 RESID 23 (P): C 176.407 176.407 175.850 0.557 RESID 23 (P): CA 63.038 63.038 63.027 0.011 RESID 23 (P): CB 32.117 32.117 32.428 -0.311 RESID 24 (A): N 124.440 124.440 125.541 -1.101 RESID 24 (A): HA 4.278 4.278 4.589 -0.311 RESID 24 (A): C 177.471 177.471 176.154 1.317 RESID 24 (A): CA 52.324 52.324 51.886 0.438 RESID 24 (A): CB 19.340 19.340 19.558 -0.218 RESID 24 (A): H 8.345 8.345 8.518 -0.173 RESID 25 (E): N 120.662 120.662 123.263 -2.601 RESID 25 (E): HA 4.612 4.612 4.498 0.114 RESID 25 (E): C 174.313 174.313 174.587 -0.274 RESID 25 (E): CA 53.742 53.742 53.879 -0.137 RESID 25 (E): CB 29.088 29.088 30.067 -0.979 RESID 25 (E): H 8.219 8.219 8.220 -0.001 RESID 29 (P): HA 4.419 4.419 4.510 -0.091 RESID 29 (P): CA 62.995 62.995 62.830 0.165 RESID 29 (P): CB 32.062 32.062 32.143 -0.081 RESID 30 (V): N 121.551 121.551 120.058 1.493 RESID 30 (V): CA 59.806 59.806 62.080 -2.274 RESID 30 (V): CB 32.511 32.511 31.101 1.410 RESID 30 (V): H 8.161 8.161 8.255 -0.094 RESID 31 (P): C 176.894 176.894 176.487 0.407 RESID 32 (T): N 115.226 115.226 113.500 1.726 RESID 32 (T): HA 4.276 4.276 4.182 0.094 RESID 32 (T): C 174.345 174.345 173.818 0.527 RESID 32 (T): CA 61.925 61.925 62.830 -0.905 RESID 32 (T): CB 69.930 69.930 69.246 0.684 RESID 32 (T): H 8.184 8.184 8.096 0.088 RESID 33 (V): N 123.624 123.624 123.825 -0.201 RESID 33 (V): C 174.291 174.291 174.836 -0.545 RESID 33 (V): CA 59.600 59.600 59.483 0.117 RESID 33 (V): CB 32.697 32.697 33.988 -1.291 RESID 33 (V): H 8.097 8.097 8.148 -0.051 RESID 34 (P): HA 4.425 4.425 4.512 -0.087 RESID 34 (P): C 176.745 176.745 176.178 0.567 RESID 34 (P): CA 63.203 63.203 62.641 0.562 RESID 34 (P): CB 32.217 32.217 32.313 -0.096 RESID 35 (S): N 116.407 116.407 116.824 -0.417 RESID 35 (S): HA 4.427 4.427 4.519 -0.092 RESID 35 (S): C 174.178 174.178 173.963 0.215 RESID 35 (S): CA 58.196 58.196 58.333 -0.137 RESID 35 (S): CB 63.911 63.911 63.376 0.535 RESID 35 (S): H 8.316 8.316 8.400 -0.084 RESID 36 (V): N 122.591 122.591 127.931 -5.340 RESID 36 (V): C 174.385 174.385 174.377 0.008 RESID 36 (V): CA 59.656 59.656 60.509 -0.853 RESID 36 (V): CB 32.719 32.719 32.302 0.417 RESID 36 (V): H 8.047 8.047 8.383 -0.336 RESID 37 (P): HA 4.421 4.421 4.793 -0.372 RESID 37 (P): C 176.894 176.894 175.785 1.109 RESID 37 (P): CA 63.203 63.203 62.349 0.854 RESID 37 (P): CB 32.217 32.217 32.461 -0.244 RESID 38 (T): N 115.193 115.193 114.379 0.814 RESID 38 (T): HA 4.273 4.273 4.538 -0.265 RESID 38 (T): C 174.267 174.267 173.822 0.445 RESID 38 (T): CA 61.924 61.924 62.099 -0.174 RESID 38 (T): CB 69.928 69.928 70.590 -0.662 RESID 38 (T): H 8.185 8.185 8.239 -0.054 RESID 39 (I): N 124.643 124.643 125.011 -0.368 RESID 39 (I): HA 4.488 4.488 4.455 0.033 RESID 39 (I): C 174.378 174.378 174.002 0.376 RESID 39 (I): CA 58.549 58.549 58.468 0.081 RESID 39 (I): CB 38.787 38.787 38.483 0.304 RESID 39 (I): H 8.105 8.105 8.350 -0.245 RESID 43 (P): HA 4.436 4.436 4.478 -0.042 RESID 43 (P): C 177.013 177.013 176.959 0.054 RESID 43 (P): CA 63.271 63.271 63.019 0.252 RESID 43 (P): CB 32.178 32.178 32.246 -0.068 RESID 44 (G): N 109.111 109.111 109.644 -0.533 RESID 44 (G): C 171.702 171.702 172.202 -0.500 RESID 44 (G): CA 44.517 44.517 44.359 0.158 RESID 44 (G): H 8.193 8.193 8.148 0.045 RESID 45 (P): HA 4.424 4.424 4.737 -0.313 RESID 45 (P): C 176.988 176.988 176.764 0.224 RESID 45 (P): CA 63.072 63.072 62.821 0.251 RESID 45 (P): CB 32.063 32.063 32.697 -0.634 RESID 46 (I): N 120.850 120.850 123.571 -2.721 RESID 46 (I): HA 4.097 4.097 4.033 0.064 RESID 46 (I): C 176.217 176.217 176.408 -0.191 RESID 46 (I): CA 61.129 61.129 61.835 -0.706 RESID 46 (I): CB 38.700 38.700 38.308 0.392 RESID 46 (I): H 8.165 8.165 8.320 -0.155 RESID 47 (E): N 124.520 124.520 120.542 3.978 RESID 47 (E): HA 4.288 4.288 4.128 0.160 RESID 47 (E): C 175.841 175.841 175.175 0.666 RESID 47 (E): CA 56.080 56.080 56.792 -0.712 RESID 47 (E): CB 29.777 29.777 29.231 0.546 RESID 47 (E): H 8.356 8.356 8.433 -0.077 RESID 48 (H): N 119.469 119.469 118.906 0.563 RESID 48 (H): HA 4.673 4.673 5.011 -0.338 RESID 48 (H): C 174.208 174.208 174.111 0.097 RESID 48 (H): CA 55.247 55.247 55.353 -0.106 RESID 48 (H): CB 29.080 29.080 31.193 -2.113 RESID 48 (H): H 8.490 8.490 8.026 0.464 RESID 49 (E): N 122.320 122.320 121.300 1.020 RESID 49 (E): HA 4.313 4.313 4.257 0.056 RESID 49 (E): C 175.778 175.778 174.683 1.095 RESID 49 (E): CA 56.281 56.281 56.063 0.218 RESID 49 (E): CB 29.736 29.736 30.910 -1.173 RESID 49 (E): H 8.494 8.494 8.594 -0.100 RESID 50 (D): N 121.363 121.363 121.827 -0.464 RESID 50 (D): HA 4.598 4.598 4.675 -0.077 RESID 50 (D): C 176.075 176.075 174.679 1.396 RESID 50 (D): CA 54.220 54.220 53.801 0.419 RESID 50 (D): CB 40.686 40.686 41.306 -0.620 RESID 50 (D): H 8.504 8.504 8.399 0.105 RESID 51 (Q): N 120.912 120.912 120.509 0.403 RESID 51 (Q): C 176.088 176.088 176.268 -0.180 RESID 51 (Q): CA 55.993 55.993 55.521 0.472 RESID 51 (Q): CB 29.448 29.448 29.962 -0.514 RESID 51 (Q): H 8.378 8.378 7.857 0.521 RESID 52 (T): N 115.165 115.165 116.279 -1.114 RESID 52 (T): HA 4.272 4.272 4.382 -0.110 RESID 52 (T): C 173.951 173.951 174.497 -0.546 RESID 52 (T): CA 61.933 61.933 61.756 0.177 RESID 52 (T): CB 69.862 69.862 69.745 0.117 RESID 52 (T): H 8.185 8.185 8.305 -0.120 RESID 53 (A): N 127.799 127.799 126.374 1.425 RESID 53 (A): HA 4.571 4.571 4.474 0.097 RESID 53 (A): C 174.813 174.813 176.258 -1.445 RESID 53 (A): CA 50.362 50.362 52.902 -2.540 RESID 53 (A): CB 18.247 18.247 17.736 0.511 RESID 53 (A): H 8.164 8.164 8.625 -0.461 RESID 57 (P): HA 4.366 4.366 4.400 -0.034 RESID 57 (P): C 176.585 176.585 176.006 0.579 RESID 57 (P): CA 62.976 62.976 62.570 0.406 RESID 57 (P): CB 32.120 32.120 32.481 -0.361 RESID 58 (H): N 118.990 118.990 116.387 2.603 RESID 58 (H): HA 4.674 4.674 4.843 -0.169 RESID 58 (H): C 173.957 173.957 174.737 -0.780 RESID 58 (H): CA 55.075 55.075 55.689 -0.614 RESID 58 (H): CB 29.079 29.079 31.819 -2.740 RESID 58 (H): H 8.486 8.486 8.486 -0.000 RESID 59 (I): N 123.937 123.937 121.080 2.857 RESID 59 (I): HA 4.068 4.068 4.346 -0.278 RESID 59 (I): C 175.517 175.517 176.672 -1.155 RESID 59 (I): CA 60.640 60.640 60.651 -0.011 RESID 59 (I): CB 38.691 38.691 38.753 -0.062 RESID 59 (I): H 8.187 8.187 8.518 -0.331 RESID 60 (R): N 125.434 125.434 123.038 2.396 RESID 60 (R): HA 4.205 4.205 4.401 -0.196 RESID 60 (R): C 174.903 174.903 175.507 -0.604 RESID 60 (R): CA 55.609 55.609 56.670 -1.061 RESID 60 (R): CB 31.425 31.425 31.146 0.279 RESID 60 (R): H 8.303 8.303 8.540 -0.237 RESID 61 (H): N 119.416 119.416 117.039 2.377 RESID 61 (H): HA 4.872 4.872 4.943 -0.071 RESID 61 (H): C 173.552 173.552 173.456 0.096 RESID 61 (H): CA 54.172 54.172 55.100 -0.928 RESID 61 (H): CB 30.510 30.510 32.627 -2.117 RESID 61 (H): H 8.535 8.535 8.537 -0.002 RESID 62 (Y): N 120.068 120.068 121.560 -1.492 RESID 62 (Y): HA 4.477 4.477 4.528 -0.051 RESID 62 (Y): C 175.754 175.754 174.676 1.078 RESID 62 (Y): CA 57.322 57.322 55.144 2.178 RESID 62 (Y): CB 38.989 38.989 41.136 -2.147 RESID 62 (Y): H 8.689 8.689 8.996 -0.307 RESID 63 (D): N 121.402 121.402 122.456 -1.054 RESID 63 (D): HA 5.013 5.013 4.558 0.455 RESID 63 (D): C 177.664 177.664 176.643 1.021 RESID 63 (D): CA 51.243 51.243 52.832 -1.589 RESID 63 (D): CB 38.148 38.148 38.972 -0.824 RESID 63 (D): H 8.625 8.625 8.290 0.335 RESID 64 (W): N 124.289 124.289 125.071 -0.782 RESID 64 (W): HA 4.407 4.407 4.268 0.139 RESID 64 (W): C 179.011 179.011 178.021 0.990 RESID 64 (W): CA 60.455 60.455 60.949 -0.493 RESID 64 (W): CB 29.994 29.994 29.443 0.551 RESID 64 (W): H 7.801 7.801 8.332 -0.531 RESID 65 (N): N 117.954 117.954 117.250 0.704 RESID 65 (N): HA 4.211 4.211 4.459 -0.248 RESID 65 (N): C 177.015 177.015 177.348 -0.333 RESID 65 (N): CA 57.907 57.907 56.114 1.793 RESID 65 (N): CB 39.560 39.560 38.130 1.430 RESID 65 (N): H 9.399 9.399 8.956 0.443 RESID 66 (G): N 106.308 106.308 106.600 -0.292 RESID 66 (G): C 175.349 175.349 174.217 1.132 RESID 66 (G): CA 47.020 47.020 45.600 1.420 RESID 66 (G): H 8.333 8.333 7.855 0.478 RESID 67 (A): N 119.330 119.330 123.247 -3.917 RESID 67 (A): HA 4.547 4.547 4.425 0.122 RESID 67 (A): C 179.562 179.562 178.883 0.679 RESID 67 (A): CA 53.422 53.422 53.491 -0.069 RESID 67 (A): CB 20.778 20.778 19.733 1.045 RESID 67 (A): H 7.123 7.123 7.879 -0.756 RESID 68 (M): N 114.685 114.685 118.273 -3.588 RESID 68 (M): HA 4.018 4.018 4.047 -0.029 RESID 68 (M): C 177.663 177.663 178.337 -0.674 RESID 68 (M): CA 59.740 59.740 59.998 -0.258 RESID 68 (M): CB 33.145 33.145 32.615 0.530 RESID 68 (M): H 8.717 8.717 8.816 -0.099 RESID 69 (Q): N 118.509 118.509 117.992 0.517 RESID 69 (Q): HA 4.032 4.032 4.036 -0.004 RESID 69 (Q): C 175.803 175.803 176.603 -0.800 RESID 69 (Q): CA 61.868 61.868 61.180 0.688 RESID 69 (Q): CB 25.159 25.159 26.138 -0.979 RESID 69 (Q): H 8.711 8.711 8.077 0.634 RESID 70 (P): HA 4.408 4.408 4.341 0.067 RESID 70 (P): C 179.663 179.663 178.578 1.085 RESID 70 (P): CA 65.622 65.622 65.641 -0.019 RESID 70 (P): CB 31.139 31.139 31.298 -0.159 RESID 71 (M): N 116.081 116.081 117.181 -1.100 RESID 71 (M): HA 4.158 4.158 4.387 -0.229 RESID 71 (M): C 177.129 177.129 178.313 -1.184 RESID 71 (M): CA 59.926 59.926 59.211 0.715 RESID 71 (M): CB 34.221 34.221 32.971 1.250 RESID 71 (M): H 6.676 6.676 7.915 -1.239 RESID 72 (V): N 118.411 118.411 120.775 -2.364 RESID 72 (V): HA 3.293 3.293 3.444 -0.151 RESID 72 (V): C 177.179 177.179 178.164 -0.985 RESID 72 (V): CA 66.777 66.777 66.524 0.253 RESID 72 (V): CB 31.349 31.349 30.912 0.437 RESID 72 (V): H 8.362 8.362 8.858 -0.496 RESID 73 (S): N 112.325 112.325 114.008 -1.683 RESID 73 (S): HA 4.007 4.007 4.044 -0.037 RESID 73 (S): C 177.098 177.098 175.703 1.395 RESID 73 (S): CA 62.030 62.030 61.155 0.875 RESID 73 (S): CB 62.717 62.717 62.915 -0.198 RESID 73 (S): H 7.751 7.751 8.226 -0.475 RESID 74 (K): N 120.769 120.769 118.475 2.294 RESID 74 (K): HA 4.012 4.012 4.203 -0.191 RESID 74 (K): C 178.827 178.827 179.307 -0.480 RESID 74 (K): CA 58.879 58.879 58.200 0.679 RESID 74 (K): CB 32.532 32.532 32.822 -0.290 RESID 74 (K): H 7.402 7.402 7.254 0.148 RESID 75 (M): N 122.438 122.438 119.806 2.632 RESID 75 (M): HA 1.930 1.930 2.492 -0.562 RESID 75 (M): C 177.036 177.036 177.342 -0.306 RESID 75 (M): CA 58.624 58.624 57.775 0.849 RESID 75 (M): CB 32.344 32.344 31.552 0.792 RESID 75 (M): H 7.737 7.737 7.934 -0.198 RESID 76 (L): N 114.339 114.339 117.154 -2.815 RESID 76 (L): HA 3.737 3.737 4.234 -0.497 RESID 76 (L): C 177.596 177.596 177.262 0.334 RESID 76 (L): CA 56.513 56.513 54.821 1.692 RESID 76 (L): CB 41.591 41.591 41.804 -0.213 RESID 76 (L): H 7.497 7.497 7.381 0.116 RESID 77 (G): N 104.177 104.177 105.559 -1.382 RESID 77 (G): C 174.095 174.095 174.055 0.040 RESID 77 (G): CA 44.540 44.540 44.092 0.448 RESID 77 (G): H 7.297 7.297 7.415 -0.118 RESID 78 (A): N 124.611 124.611 123.116 1.495 RESID 78 (A): HA 4.325 4.325 4.586 -0.261 RESID 78 (A): C 177.664 177.664 177.493 0.171 RESID 78 (A): CA 52.321 52.321 51.400 0.921 RESID 78 (A): CB 19.084 19.084 20.641 -1.557 RESID 78 (A): H 7.285 7.285 7.101 0.184 RESID 79 (D): N 121.546 121.546 121.814 -0.268 RESID 79 (D): HA 4.427 4.427 4.638 -0.211 RESID 79 (D): C 177.171 177.171 175.962 1.209 RESID 79 (D): CA 55.605 55.605 55.649 -0.044 RESID 79 (D): CB 40.492 40.492 41.016 -0.524 RESID 79 (D): H 8.538 8.538 8.792 -0.254 RESID 80 (G): N 109.725 109.725 110.336 -0.611 RESID 80 (G): C 174.559 174.559 173.199 1.360 RESID 80 (G): CA 45.405 45.405 45.060 0.344 RESID 80 (G): H 8.610 8.610 8.306 0.304 RESID 81 (V): N 122.083 122.083 119.909 2.174 RESID 81 (V): HA 3.800 3.800 4.849 -1.049 RESID 81 (V): C 175.283 175.283 174.839 0.444 RESID 81 (V): CA 63.250 63.250 60.852 2.398 RESID 81 (V): CB 31.402 31.402 33.240 -1.838 RESID 81 (V): H 7.489 7.489 7.328 0.161 RESID 82 (T): N 122.356 122.356 121.107 1.249 RESID 82 (T): HA 4.396 4.396 4.515 -0.119 RESID 82 (T): C 174.325 174.325 173.042 1.283 RESID 82 (T): CA 61.072 61.072 60.569 0.503 RESID 82 (T): CB 70.156 70.156 71.760 -1.604 RESID 82 (T): H 7.864 7.864 8.055 -0.191 RESID 83 (A): N 130.021 130.021 126.771 3.250 RESID 83 (A): HA 3.973 3.973 3.794 0.179 RESID 83 (A): C 177.978 177.978 178.478 -0.500 RESID 83 (A): CA 52.948 52.948 52.899 0.049 RESID 83 (A): CB 18.468 18.468 18.522 -0.054 RESID 83 (A): H 8.729 8.729 8.603 0.126 RESID 84 (G): N 110.093 110.093 111.181 -1.088 RESID 84 (G): C 174.787 174.787 173.956 0.831 RESID 84 (G): CA 45.210 45.210 44.608 0.602 RESID 84 (G): H 8.675 8.675 8.966 -0.291 RESID 85 (S): N 115.189 115.189 115.785 -0.596 RESID 85 (S): HA 4.569 4.569 4.272 0.297 RESID 85 (S): C 172.491 172.491 174.166 -1.675 RESID 85 (S): CA 59.099 59.099 57.345 1.754 RESID 85 (S): CB 65.399 65.399 65.344 0.056 RESID 85 (S): H 7.452 7.452 7.412 0.040 RESID 86 (V): N 124.331 124.331 124.293 0.038 RESID 86 (V): HA 4.879 4.879 4.269 0.610 RESID 86 (V): C 176.013 176.013 174.302 1.711 RESID 86 (V): CA 62.853 62.853 61.548 1.305 RESID 86 (V): CB 32.239 32.239 32.268 -0.029 RESID 86 (V): H 9.431 9.431 8.256 1.175 RESID 87 (L): N 130.783 130.783 131.044 -0.261 RESID 87 (L): HA 4.810 4.810 4.522 0.288 RESID 87 (L): C 173.896 173.896 174.308 -0.412 RESID 87 (L): CA 53.442 53.442 52.540 0.902 RESID 87 (L): CB 46.178 46.178 41.519 4.659 RESID 87 (L): H 9.198 9.198 8.863 0.335 RESID 88 (L): N 128.383 128.383 129.831 -1.448 RESID 88 (L): HA 4.453 4.453 4.362 0.091 RESID 88 (L): C 173.805 173.805 175.580 -1.775 RESID 88 (L): CA 54.418 54.418 54.492 -0.074 RESID 88 (L): CB 43.743 43.743 41.024 2.719 RESID 88 (L): H 8.309 8.309 8.060 0.249 RESID 89 (V): N 128.767 128.767 125.219 3.548 RESID 89 (V): HA 3.950 3.950 3.922 0.028 RESID 89 (V): C 174.512 174.512 174.749 -0.237 RESID 89 (V): CA 62.122 62.122 61.791 0.331 RESID 89 (V): CB 32.017 32.017 31.793 0.224 RESID 89 (V): H 8.767 8.767 7.782 0.986 RESID 90 (D): N 126.887 126.887 127.836 -0.949 RESID 90 (D): HA 4.583 4.583 4.529 0.054 RESID 90 (D): C 175.333 175.333 175.845 -0.512 RESID 90 (D): CA 53.311 53.311 53.406 -0.095 RESID 90 (D): CB 42.066 42.066 42.762 -0.696 RESID 90 (D): H 7.857 7.857 8.457 -0.600 RESID 91 (S): N 116.168 116.168 116.115 0.053 RESID 91 (S): HA 4.238 4.238 4.247 -0.009 RESID 91 (S): C 174.271 174.271 175.228 -0.957 RESID 91 (S): CA 58.589 58.589 59.374 -0.785 RESID 91 (S): CB 63.647 63.647 63.458 0.189 RESID 91 (S): H 7.701 7.701 8.307 -0.606 RESID 92 (V): N 124.074 124.074 125.721 -1.647 RESID 92 (V): HA 3.711 3.711 3.870 -0.159 RESID 92 (V): C 175.840 175.840 175.969 -0.129 RESID 92 (V): CA 62.687 62.687 62.724 -0.037 RESID 92 (V): CB 31.163 31.163 30.826 0.337 RESID 92 (V): H 7.869 7.869 8.924 -1.055 RESID 93 (N): N 126.619 126.619 122.362 4.257 RESID 93 (N): HA 4.689 4.689 4.724 -0.035 RESID 93 (N): C 174.982 174.982 174.416 0.566 RESID 93 (N): CA 52.616 52.616 52.570 0.046 RESID 93 (N): CB 40.407 40.407 40.794 -0.387 RESID 93 (N): H 8.336 8.336 8.578 -0.242 RESID 94 (N): N 122.103 122.103 119.001 3.102 RESID 94 (N): HA 4.870 4.870 4.954 -0.084 RESID 94 (N): C 174.382 174.382 175.157 -0.775 RESID 94 (N): CA 53.069 53.069 52.438 0.631 RESID 94 (N): CB 38.126 38.126 38.574 -0.448 RESID 94 (N): H 9.086 9.086 8.857 0.229 RESID 95 (R): N 128.351 128.351 124.166 4.185 RESID 95 (R): HA 4.766 4.766 4.691 0.075 RESID 95 (R): C 177.101 177.101 176.951 0.150 RESID 95 (R): CA 54.709 54.709 55.416 -0.707 RESID 95 (R): CB 29.410 29.410 30.950 -1.540 RESID 95 (R): H 9.282 9.282 9.013 0.269 RESID 96 (T): N 111.421 111.421 115.626 -4.205 RESID 96 (T): HA 4.881 4.881 4.101 0.780 RESID 96 (T): C 174.207 174.207 175.177 -0.970 RESID 96 (T): CA 61.844 61.844 62.267 -0.423 RESID 96 (T): CB 71.436 71.436 69.905 1.531 RESID 96 (T): H 7.879 7.879 7.525 0.354 RESID 97 (N): N 115.266 115.266 118.762 -3.496 RESID 97 (N): HA 4.717 4.717 4.599 0.118 RESID 97 (N): C 175.369 175.369 174.790 0.579 RESID 97 (N): CA 52.774 52.774 53.611 -0.837 RESID 97 (N): CB 37.321 37.321 38.763 -1.442 RESID 97 (N): H 8.256 8.256 8.636 -0.380 RESID 98 (G): N 108.006 108.006 106.126 1.880 RESID 98 (G): C 171.871 171.871 172.183 -0.312 RESID 98 (G): CA 45.397 45.397 44.822 0.575 RESID 98 (G): H 8.190 8.190 7.428 0.762 RESID 99 (S): N 116.352 116.352 116.225 0.127 RESID 99 (S): HA 4.451 4.451 5.442 -0.991 RESID 99 (S): C 172.970 172.970 173.625 -0.655 RESID 99 (S): CA 58.220 58.220 56.896 1.324 RESID 99 (S): CB 63.832 63.832 65.247 -1.415 RESID 99 (S): H 8.513 8.513 8.327 0.186 RESID 100 (L): N 121.645 121.645 119.074 2.571 RESID 100 (L): HA 4.621 4.621 4.892 -0.271 RESID 100 (L): C 175.209 175.209 175.981 -0.772 RESID 100 (L): CA 54.669 54.669 53.798 0.870 RESID 100 (L): CB 45.025 45.025 45.005 0.020 RESID 100 (L): H 7.654 7.654 8.581 -0.927 RESID 101 (N): N 120.626 120.626 120.025 0.601 RESID 101 (N): HA 4.922 4.922 4.946 -0.024 RESID 101 (N): C 175.370 175.370 175.705 -0.335 RESID 101 (N): CA 52.275 52.275 52.021 0.254 RESID 101 (N): CB 36.776 36.776 37.960 -1.184 RESID 101 (N): H 9.196 9.196 8.808 0.388 RESID 102 (A): N 130.306 130.306 127.025 3.281 RESID 102 (A): HA 3.641 3.641 3.780 -0.139 RESID 102 (A): C 178.968 178.968 178.009 0.959 RESID 102 (A): CA 54.255 54.255 54.105 0.150 RESID 102 (A): CB 18.233 18.233 18.623 -0.390 RESID 102 (A): H 8.444 8.444 8.352 0.092 RESID 103 (A): N 124.649 124.649 120.835 3.814 RESID 103 (A): HA 4.203 4.203 4.020 0.183 RESID 103 (A): C 180.431 180.431 178.915 1.516 RESID 103 (A): CA 55.545 55.545 54.330 1.215 RESID 103 (A): CB 17.534 17.534 18.423 -0.889 RESID 103 (A): H 8.397 8.397 7.673 0.724 RESID 104 (E): N 119.504 119.504 119.347 0.157 RESID 104 (E): HA 4.076 4.076 3.947 0.129 RESID 104 (E): C 179.225 179.225 177.813 1.412 RESID 104 (E): CA 58.553 58.553 58.795 -0.242 RESID 104 (E): CB 29.870 29.870 28.812 1.058 RESID 104 (E): H 7.489 7.489 8.320 -0.831 RESID 105 (A): N 122.877 122.877 121.722 1.155 RESID 105 (A): HA 2.792 2.792 3.372 -0.580 RESID 105 (A): C 178.157 178.157 179.266 -1.109 RESID 105 (A): CA 55.098 55.098 54.426 0.672 RESID 105 (A): CB 15.570 15.570 16.962 -1.392 RESID 105 (A): H 6.793 6.793 7.275 -0.482 RESID 106 (T): N 115.245 115.245 115.423 -0.178 RESID 106 (T): HA 3.538 3.538 3.891 -0.353 RESID 106 (T): C 175.624 175.624 176.307 -0.683 RESID 106 (T): CA 67.165 67.165 66.495 0.670 RESID 106 (T): CB 68.903 68.903 68.303 0.600 RESID 106 (T): H 8.073 8.073 8.160 -0.087 RESID 107 (E): N 121.514 121.514 122.883 -1.369 RESID 107 (E): HA 3.937 3.937 3.978 -0.041 RESID 107 (E): C 178.498 178.498 178.554 -0.056 RESID 107 (E): CA 59.365 59.365 59.531 -0.166 RESID 107 (E): CB 28.844 28.844 28.882 -0.038 RESID 107 (E): H 8.091 8.091 7.821 0.270 RESID 108 (T): N 116.209 116.209 118.141 -1.932 RESID 108 (T): HA 3.935 3.935 4.028 -0.093 RESID 108 (T): C 176.043 176.043 176.737 -0.694 RESID 108 (T): CA 67.202 67.202 67.000 0.202 RESID 108 (T): CB 68.304 68.304 68.607 -0.303 RESID 108 (T): H 7.764 7.764 7.787 -0.024 RESID 109 (L): N 125.420 125.420 122.171 3.249 RESID 109 (L): HA 4.056 4.056 3.858 0.198 RESID 109 (L): C 178.034 178.034 178.798 -0.764 RESID 109 (L): CA 58.424 58.424 58.513 -0.089 RESID 109 (L): CB 41.377 41.377 41.428 -0.051 RESID 109 (L): H 7.919 7.919 8.677 -0.758 RESID 110 (R): N 117.180 117.180 117.567 -0.387 RESID 110 (R): HA 3.651 3.651 3.816 -0.165 RESID 110 (R): C 178.921 178.921 179.109 -0.188 RESID 110 (R): CA 60.916 60.916 59.866 1.050 RESID 110 (R): CB 30.194 30.194 29.827 0.367 RESID 110 (R): H 8.347 8.347 7.814 0.533 RESID 111 (N): N 117.043 117.043 117.742 -0.699 RESID 111 (N): HA 4.418 4.418 4.459 -0.041 RESID 111 (N): C 177.600 177.600 177.151 0.449 RESID 111 (N): CA 56.229 56.229 56.123 0.106 RESID 111 (N): CB 38.131 38.131 38.673 -0.542 RESID 111 (N): H 8.091 8.091 7.802 0.289 RESID 112 (A): N 123.200 123.200 123.688 -0.488 RESID 112 (A): HA 4.265 4.265 4.205 0.060 RESID 112 (A): C 179.976 179.976 179.520 0.456 RESID 112 (A): CA 54.637 54.637 54.624 0.013 RESID 112 (A): CB 17.311 17.311 18.864 -1.553 RESID 112 (A): H 8.345 8.345 8.362 -0.017 RESID 113 (L): N 117.742 117.742 118.589 -0.847 RESID 113 (L): HA 4.083 4.083 4.110 -0.027 RESID 113 (L): C 177.609 177.609 179.118 -1.509 RESID 113 (L): CA 56.673 56.673 57.484 -0.811 RESID 113 (L): CB 43.640 43.640 40.750 2.890 RESID 113 (L): H 7.964 7.964 8.732 -0.768 RESID 114 (A): N 121.983 121.983 120.931 1.052 RESID 114 (A): HA 4.327 4.327 4.091 0.236 RESID 114 (A): C 179.237 179.237 179.320 -0.083 RESID 114 (A): CA 54.112 54.112 54.728 -0.616 RESID 114 (A): CB 18.907 18.907 18.553 0.354 RESID 114 (A): H 8.072 8.072 7.964 0.108 RESID 115 (N): N 115.929 115.929 115.812 0.117 RESID 115 (N): HA 4.526 4.526 4.472 0.054 RESID 115 (N): C 175.964 175.964 176.916 -0.952 RESID 115 (N): CA 54.774 54.774 55.532 -0.758 RESID 115 (N): CB 38.663 38.663 38.513 0.150 RESID 115 (N): H 8.203 8.203 8.001 0.202 RESID 116 (N): N 117.051 117.051 117.600 -0.549 RESID 116 (N): HA 4.482 4.482 4.633 -0.151 RESID 116 (N): C 175.675 175.675 176.350 -0.675 RESID 116 (N): CA 55.278 55.278 54.122 1.156 RESID 116 (N): CB 39.503 39.503 39.072 0.431 RESID 116 (N): H 7.977 7.977 7.618 0.359 RESID 117 (G): N 105.952 105.952 106.441 -0.489 RESID 117 (G): C 174.365 174.365 175.084 -0.719 RESID 117 (G): CA 46.066 46.066 46.319 -0.253 RESID 117 (G): H 8.180 8.180 7.757 0.423 RESID 118 (K): N 118.473 118.473 117.415 1.058 RESID 118 (K): HA 4.036 4.036 4.261 -0.225 RESID 118 (K): C 175.620 175.620 175.870 -0.250 RESID 118 (K): CA 58.039 58.039 56.933 1.106 RESID 118 (K): CB 32.592 32.592 32.658 -0.066 RESID 118 (K): H 7.721 7.721 8.161 -0.440 RESID 119 (F): N 114.490 114.490 118.330 -3.840 RESID 119 (F): HA 5.016 5.016 5.513 -0.497 RESID 119 (F): C 176.477 176.477 174.764 1.713 RESID 119 (F): CA 56.762 56.762 55.921 0.841 RESID 119 (F): CB 42.443 42.443 43.092 -0.649 RESID 119 (F): H 8.252 8.252 7.577 0.675 RESID 120 (T): N 118.873 118.873 117.847 1.026 RESID 120 (T): HA 4.425 4.425 4.739 -0.314 RESID 120 (T): C 173.337 173.337 173.284 0.053 RESID 120 (T): CA 62.038 62.038 61.322 0.716 RESID 120 (T): CB 70.090 70.090 69.808 0.282 RESID 120 (T): H 8.539 8.539 8.876 -0.337 RESID 121 (L): N 126.426 126.426 127.687 -1.261 RESID 121 (L): HA 5.092 5.092 4.700 0.392 RESID 121 (L): C 178.286 178.286 176.866 1.420 RESID 121 (L): CA 54.089 54.089 53.849 0.241 RESID 121 (L): CB 41.860 41.860 42.729 -0.869 RESID 121 (L): H 8.956 8.956 8.562 0.394 RESID 122 (V): N 123.765 123.765 121.107 2.658 RESID 122 (V): HA 3.947 3.947 4.234 -0.287 RESID 122 (V): C 176.891 176.891 174.805 2.086 RESID 122 (V): CA 63.412 63.412 61.523 1.889 RESID 122 (V): CB 32.472 32.472 33.644 -1.172 RESID 122 (V): H 7.932 7.932 7.709 0.223 RESID 123 (S): N 127.276 127.276 120.285 6.991 RESID 123 (S): HA 4.445 4.445 4.608 -0.163 RESID 123 (S): C 174.560 174.560 175.676 -1.116 RESID 123 (S): CA 57.975 57.975 56.891 1.084 RESID 123 (S): CB 65.428 65.428 65.633 -0.205 RESID 123 (S): H 9.131 9.131 8.200 0.931 RESID 124 (A): N 124.708 124.708 124.006 0.702 RESID 124 (A): HA 4.058 4.058 3.956 0.102 RESID 124 (A): C 180.757 180.757 179.168 1.589 RESID 124 (A): CA 55.379 55.379 55.661 -0.282 RESID 124 (A): CB 18.026 18.026 18.394 -0.368 RESID 124 (A): H 9.028 9.028 8.926 0.102 RESID 125 (Q): N 118.359 118.359 117.261 1.098 RESID 125 (Q): HA 4.101 4.101 4.026 0.075 RESID 125 (Q): C 178.419 178.419 177.236 1.183 RESID 125 (Q): CA 59.253 59.253 58.565 0.688 RESID 125 (Q): CB 28.174 28.174 27.886 0.288 RESID 125 (Q): H 8.594 8.594 8.861 -0.267 RESID 126 (Q): N 120.054 120.054 117.378 2.676 RESID 126 (Q): HA 3.983 3.983 4.259 -0.276 RESID 126 (Q): C 179.090 179.090 178.006 1.084 RESID 126 (Q): CA 58.929 58.929 57.699 1.230 RESID 126 (Q): CB 29.084 29.084 29.925 -0.841 RESID 126 (Q): H 7.907 7.907 7.560 0.347 RESID 127 (L): N 119.998 119.998 122.576 -2.578 RESID 127 (L): HA 3.937 3.937 4.005 -0.068 RESID 127 (L): C 177.893 177.893 178.239 -0.346 RESID 127 (L): CA 58.050 58.050 58.676 -0.626 RESID 127 (L): CB 41.704 41.704 41.748 -0.044 RESID 127 (L): H 8.100 8.100 8.618 -0.518 RESID 128 (S): N 114.373 114.373 114.273 0.100 RESID 128 (S): C 177.333 177.333 176.663 0.670 RESID 128 (S): CA 62.123 62.123 61.479 0.644 RESID 128 (S): CB 62.821 62.821 63.040 -0.219 RESID 128 (S): H 8.258 8.258 7.350 0.908 RESID 129 (M): N 120.405 120.405 120.724 -0.319 RESID 129 (M): HA 4.246 4.246 4.066 0.180 RESID 129 (M): C 178.083 178.083 178.316 -0.233 RESID 129 (M): CA 58.410 58.410 58.413 -0.003 RESID 129 (M): CB 32.333 32.333 31.920 0.413 RESID 129 (M): H 7.918 7.918 7.860 0.058 RESID 130 (A): N 122.811 122.811 122.382 0.429 RESID 130 (A): HA 4.113 4.113 3.801 0.312 RESID 130 (A): C 180.056 180.056 179.438 0.618 RESID 130 (A): CA 55.068 55.068 55.495 -0.427 RESID 130 (A): CB 19.307 19.307 18.047 1.260 RESID 130 (A): H 8.023 8.023 8.775 -0.752 RESID 131 (K): N 115.973 115.973 117.677 -1.704 RESID 131 (K): HA 3.710 3.710 3.828 -0.118 RESID 131 (K): C 178.321 178.321 179.463 -1.142 RESID 131 (K): CA 60.930 60.930 59.714 1.216 RESID 131 (K): CB 32.371 32.371 32.102 0.269 RESID 131 (K): H 8.216 8.216 8.322 -0.106 RESID 132 (Q): N 118.311 118.311 118.185 0.126 RESID 132 (Q): HA 4.209 4.209 4.280 -0.071 RESID 132 (Q): C 180.031 180.031 178.872 1.159 RESID 132 (Q): CA 59.139 59.139 58.355 0.784 RESID 132 (Q): CB 28.753 28.753 28.732 0.021 RESID 132 (Q): H 7.814 7.814 7.784 0.030 RESID 133 (Q): N 119.817 119.817 118.000 1.817 RESID 133 (Q): HA 4.061 4.061 4.038 0.023 RESID 133 (Q): C 177.492 177.492 178.109 -0.617 RESID 133 (Q): CA 58.553 58.553 58.483 0.070 RESID 133 (Q): CB 28.441 28.441 28.871 -0.430 RESID 133 (Q): H 8.184 8.184 8.325 -0.141 RESID 134 (L): N 118.048 118.048 117.075 0.973 RESID 134 (L): HA 4.387 4.387 4.307 0.080 RESID 134 (L): C 177.011 177.011 178.232 -1.221 RESID 134 (L): CA 54.643 54.643 56.054 -1.411 RESID 134 (L): CB 42.590 42.590 42.791 -0.201 RESID 134 (L): H 7.537 7.537 7.924 -0.387 RESID 135 (G): N 107.930 107.930 105.619 2.311 RESID 135 (G): C 174.507 174.507 174.933 -0.426 RESID 135 (G): CA 46.108 46.108 45.081 1.027 RESID 135 (G): H 7.808 7.808 8.008 -0.200 RESID 136 (L): N 120.357 120.357 121.866 -1.509 RESID 136 (L): HA 4.541 4.541 4.348 0.193 RESID 136 (L): C 176.560 176.560 176.117 0.443 RESID 136 (L): CA 53.594 53.594 55.240 -1.646 RESID 136 (L): CB 42.991 42.991 42.806 0.185 RESID 136 (L): H 8.074 8.074 8.065 0.009 RESID 137 (S): N 118.417 118.417 112.515 5.902 RESID 137 (S): HA 4.730 4.730 4.892 -0.162 RESID 137 (S): C 174.656 174.656 173.620 1.036 RESID 137 (S): CA 56.467 56.467 55.868 0.599 RESID 137 (S): CB 63.455 63.455 64.207 -0.752 RESID 137 (S): H 8.852 8.852 8.523 0.329 RESID 138 (P): HA 4.225 4.225 4.325 -0.100 RESID 138 (P): C 177.560 177.560 177.116 0.444 RESID 138 (P): CA 65.266 65.266 64.735 0.531 RESID 138 (P): CB 32.096 32.096 32.190 -0.094 RESID 139 (Q): N 113.852 113.852 115.812 -1.960 RESID 139 (Q): HA 4.273 4.273 4.264 0.009 RESID 139 (Q): C 176.293 176.293 176.359 -0.066 RESID 139 (Q): CA 56.073 56.073 57.083 -1.010 RESID 139 (Q): CB 28.734 28.734 29.342 -0.608 RESID 139 (Q): H 8.024 8.024 7.959 0.065 RESID 140 (D): N 121.584 121.584 119.915 1.669 RESID 140 (D): HA 4.590 4.590 4.405 0.185 RESID 140 (D): C 176.407 176.407 176.226 0.181 RESID 140 (D): CA 55.012 55.012 56.025 -1.013 RESID 140 (D): CB 41.841 41.841 41.566 0.275 RESID 140 (D): H 7.657 7.657 7.668 -0.011 RESID 141 (S): N 117.327 117.327 110.256 7.071 RESID 141 (S): HA 4.581 4.581 4.204 0.377 RESID 141 (S): C 174.638 174.638 175.039 -0.401 RESID 141 (S): CA 57.729 57.729 59.723 -1.994 RESID 141 (S): CB 64.396 64.396 63.155 1.241 RESID 141 (S): H 8.479 8.479 7.521 0.958 RESID 142 (L): N 121.973 121.973 120.564 1.409 RESID 142 (L): HA 4.100 4.100 4.144 -0.044 RESID 142 (L): C 177.284 177.284 177.806 -0.522 RESID 142 (L): CA 55.774 55.774 56.431 -0.657 RESID 142 (L): CB 41.260 41.260 42.035 -0.775 RESID 142 (L): H 9.184 9.184 9.048 0.136 RESID 143 (G): N 105.047 105.047 103.483 1.564 RESID 143 (G): C 174.932 174.932 174.602 0.330 RESID 143 (G): CA 46.219 46.219 46.416 -0.197 RESID 143 (G): H 8.279 8.279 8.868 -0.589 RESID 144 (T): N 113.208 113.208 114.041 -0.833 RESID 144 (T): HA 4.406 4.406 4.617 -0.211 RESID 144 (T): C 174.957 174.957 173.820 1.137 RESID 144 (T): CA 61.005 61.005 60.359 0.646 RESID 144 (T): CB 70.202 70.202 71.245 -1.042 RESID 144 (T): H 7.650 7.650 7.553 0.097 RESID 145 (R): N 125.189 125.189 125.180 0.009 RESID 145 (R): HA 4.021 4.021 4.219 -0.198 RESID 145 (R): C 177.630 177.630 178.833 -1.203 RESID 145 (R): CA 59.676 59.676 59.334 0.342 RESID 145 (R): CB 29.891 29.891 29.684 0.207 RESID 145 (R): H 8.758 8.758 8.900 -0.142 RESID 146 (S): N 112.109 112.109 113.076 -0.967 RESID 146 (S): HA 4.097 4.097 4.299 -0.202 RESID 146 (S): C 177.531 177.531 176.285 1.246 RESID 146 (S): CA 61.516 61.516 61.671 -0.155 RESID 146 (S): CB 62.210 62.210 62.536 -0.326 RESID 146 (S): H 8.443 8.443 8.723 -0.280 RESID 147 (K): N 122.809 122.809 122.140 0.669 RESID 147 (K): HA 4.170 4.170 4.116 0.054 RESID 147 (K): C 177.856 177.856 178.637 -0.781 RESID 147 (K): CA 58.686 58.686 59.092 -0.406 RESID 147 (K): CB 32.413 32.413 32.480 -0.067 RESID 147 (K): H 7.444 7.444 7.993 -0.549 RESID 148 (A): N 121.555 121.555 123.273 -1.718 RESID 148 (A): HA 3.890 3.890 4.056 -0.166 RESID 148 (A): C 179.284 179.284 179.135 0.149 RESID 148 (A): CA 55.571 55.571 55.075 0.496 RESID 148 (A): CB 19.343 19.343 18.539 0.804 RESID 148 (A): H 8.013 8.013 8.221 -0.208 RESID 149 (I): N 116.550 116.550 118.958 -2.408 RESID 149 (I): HA 3.530 3.530 3.608 -0.078 RESID 149 (I): C 177.584 177.584 178.187 -0.603 RESID 149 (I): CA 65.002 65.002 65.567 -0.565 RESID 149 (I): CB 37.656 37.656 37.819 -0.164 RESID 149 (I): H 8.293 8.293 8.873 -0.580 RESID 150 (G): N 106.997 106.997 108.294 -1.297 RESID 150 (G): C 176.883 176.883 175.973 0.910 RESID 150 (G): CA 47.324 47.324 47.306 0.018 RESID 150 (G): H 7.680 7.680 8.418 -0.738 RESID 151 (I): N 122.296 122.296 122.629 -0.333 RESID 151 (I): HA 3.540 3.540 3.562 -0.022 RESID 151 (I): C 177.367 177.367 177.823 -0.456 RESID 151 (I): CA 64.875 64.875 64.578 0.297 RESID 151 (I): CB 37.416 37.416 38.025 -0.609 RESID 151 (I): H 8.077 8.077 7.439 0.638 RESID 152 (A): N 120.866 120.866 121.937 -1.071 RESID 152 (A): HA 3.806 3.806 3.886 -0.080 RESID 152 (A): C 179.805 179.805 179.623 0.182 RESID 152 (A): CA 55.189 55.189 55.546 -0.357 RESID 152 (A): CB 19.407 19.407 18.386 1.021 RESID 152 (A): H 8.530 8.530 8.715 -0.185 RESID 153 (R): N 116.459 116.459 115.283 1.176 RESID 153 (R): HA 4.072 4.072 4.159 -0.087 RESID 153 (R): C 179.432 179.432 178.268 1.164 RESID 153 (R): CA 59.251 59.251 58.259 0.992 RESID 153 (R): CB 29.964 29.964 30.462 -0.498 RESID 153 (R): H 8.564 8.564 8.197 0.367 RESID 154 (N): N 119.152 119.152 116.345 2.807 RESID 154 (N): HA 4.440 4.440 4.587 -0.147 RESID 154 (N): C 177.180 177.180 176.439 0.741 RESID 154 (N): CA 56.527 56.527 54.696 1.831 RESID 154 (N): CB 39.322 39.322 38.514 0.808 RESID 154 (N): H 7.674 7.674 7.930 -0.256 RESID 155 (V): N 109.163 109.163 116.703 -7.540 RESID 155 (V): HA 4.450 4.450 4.114 0.336 RESID 155 (V): C 175.169 175.169 175.712 -0.543 RESID 155 (V): CA 60.901 60.901 61.833 -0.931 RESID 155 (V): CB 31.930 31.930 33.067 -1.137 RESID 155 (V): H 7.754 7.754 7.555 0.199 RESID 156 (G): N 109.022 109.022 107.418 1.604 RESID 156 (G): C 174.628 174.628 173.566 1.062 RESID 156 (G): CA 45.937 45.937 45.094 0.843 RESID 156 (G): H 7.590 7.590 7.827 -0.237 RESID 157 (A): N 120.391 120.391 121.431 -1.040 RESID 157 (A): HA 4.118 4.118 4.633 -0.515 RESID 157 (A): C 176.377 176.377 175.666 0.711 RESID 157 (A): CA 51.492 51.492 50.425 1.067 RESID 157 (A): CB 19.781 19.781 21.350 -1.569 RESID 157 (A): H 8.266 8.266 8.067 0.199 RESID 158 (H): N 119.967 119.967 117.280 2.687 RESID 158 (H): HA 4.493 4.493 4.947 -0.454 RESID 158 (H): C 175.363 175.363 175.438 -0.075 RESID 158 (H): CA 56.433 56.433 57.780 -1.347 RESID 158 (H): CB 31.757 31.757 32.340 -0.583 RESID 158 (H): H 8.808 8.808 9.238 -0.430 RESID 159 (Y): N 115.212 115.212 114.862 0.350 RESID 159 (Y): HA 5.720 5.720 4.824 0.896 RESID 159 (Y): C 174.383 174.383 174.532 -0.149 RESID 159 (Y): CA 55.652 55.652 57.316 -1.665 RESID 159 (Y): CB 44.483 44.483 42.311 2.172 RESID 159 (Y): H 7.873 7.873 8.081 -0.208 RESID 160 (V): N 120.870 120.870 119.054 1.816 RESID 160 (V): HA 4.793 4.793 4.759 0.034 RESID 160 (V): C 173.032 173.032 174.072 -1.040 RESID 160 (V): CA 60.534 60.534 60.508 0.026 RESID 160 (V): CB 35.619 35.619 36.502 -0.883 RESID 160 (V): H 8.907 8.907 9.023 -0.116 RESID 161 (L): N 127.713 127.713 129.202 -1.489 RESID 161 (L): HA 5.227 5.227 4.941 0.286 RESID 161 (L): C 175.029 175.029 174.931 0.098 RESID 161 (L): CA 53.214 53.214 53.325 -0.111 RESID 161 (L): CB 45.443 45.443 42.824 2.619 RESID 161 (L): H 8.679 8.679 8.935 -0.256 RESID 162 (Y): N 129.946 129.946 129.366 0.580 RESID 162 (Y): HA 4.859 4.859 4.891 -0.032 RESID 162 (Y): C 174.999 174.999 174.951 0.048 RESID 162 (Y): CA 57.483 57.483 59.211 -1.728 RESID 162 (Y): CB 40.900 40.900 38.997 1.903 RESID 162 (Y): H 9.401 9.401 9.648 -0.247 RESID 163 (S): N 116.344 116.344 117.837 -1.493 RESID 163 (S): HA 5.549 5.549 5.447 0.102 RESID 163 (S): C 173.621 173.621 173.309 0.312 RESID 163 (S): CA 58.315 58.315 55.981 2.334 RESID 163 (S): CB 66.774 66.774 64.711 2.063 RESID 163 (S): H 8.765 8.765 8.700 0.065 RESID 164 (S): N 114.581 114.581 116.608 -2.027 RESID 164 (S): HA 5.174 5.174 5.014 0.160 RESID 164 (S): C 172.210 172.210 172.455 -0.245 RESID 164 (S): CA 56.728 56.728 57.620 -0.892 RESID 164 (S): CB 66.224 66.224 66.350 -0.126 RESID 164 (S): H 8.942 8.942 8.410 0.532 RESID 165 (A): N 126.629 126.629 121.704 4.925 RESID 165 (A): HA 5.470 5.470 5.703 -0.233 RESID 165 (A): C 174.550 174.550 175.891 -1.341 RESID 165 (A): CA 49.481 49.481 50.769 -1.288 RESID 165 (A): CB 20.010 20.010 22.611 -2.601 RESID 165 (A): H 8.780 8.780 8.403 0.377 RESID 166 (S): N 117.524 117.524 117.834 -0.310 RESID 166 (S): HA 4.440 4.440 4.827 -0.387 RESID 166 (S): C 172.972 172.972 174.565 -1.593 RESID 166 (S): CA 56.699 56.699 55.582 1.117 RESID 166 (S): CB 66.218 66.218 64.366 1.852 RESID 166 (S): H 9.376 9.376 8.886 0.490 RESID 167 (G): N 108.113 108.113 109.687 -1.574 RESID 167 (G): C 173.509 173.509 173.451 0.058 RESID 167 (G): CA 45.163 45.163 46.243 -1.081 RESID 167 (G): H 8.279 8.279 8.649 -0.370 RESID 168 (N): N 123.082 123.082 117.773 5.309 RESID 168 (N): HA 4.488 4.488 5.000 -0.512 RESID 168 (N): C 177.496 177.496 174.775 2.721 RESID 168 (N): CA 52.716 52.716 51.760 0.956 RESID 168 (N): CB 39.785 39.785 41.041 -1.256 RESID 168 (N): H 8.530 8.530 7.781 0.749 RESID 169 (V): N 125.917 125.917 124.718 1.199 RESID 169 (V): HA 3.681 3.681 3.853 -0.172 RESID 169 (V): C 175.643 175.643 176.481 -0.838 RESID 169 (V): CA 64.759 64.759 65.514 -0.755 RESID 169 (V): CB 31.835 31.835 32.237 -0.402 RESID 169 (V): H 8.959 8.959 8.622 0.337 RESID 170 (N): N 118.750 118.750 117.216 1.534 RESID 170 (N): HA 4.521 4.521 4.312 0.209 RESID 170 (N): C 175.588 175.588 173.649 1.939 RESID 170 (N): CA 54.993 54.993 55.234 -0.241 RESID 170 (N): CB 38.803 38.803 38.838 -0.035 RESID 170 (N): H 8.553 8.553 7.930 0.623 RESID 171 (A): N 120.265 120.265 119.345 0.920 RESID 171 (A): HA 4.722 4.722 4.490 0.232 RESID 171 (A): C 172.344 172.344 174.414 -2.070 RESID 171 (A): CA 51.087 51.087 49.550 1.536 RESID 171 (A): CB 18.119 18.119 19.930 -1.811 RESID 171 (A): H 7.726 7.726 7.045 0.681 RESID 172 (P): HA 4.671 4.671 5.329 -0.658 RESID 172 (P): C 175.260 175.260 176.269 -1.009 RESID 172 (P): CA 63.708 63.708 61.552 2.156 RESID 172 (P): CB 32.842 32.842 33.554 -0.712 RESID 173 (T): N 115.724 115.724 116.650 -0.926 RESID 173 (T): HA 4.610 4.610 4.442 0.168 RESID 173 (T): C 173.912 173.912 174.008 -0.096 RESID 173 (T): CA 61.959 61.959 63.028 -1.069 RESID 173 (T): CB 70.177 70.177 69.320 0.857 RESID 173 (T): H 8.795 8.795 8.908 -0.113 RESID 174 (L): N 129.818 129.818 130.832 -1.014 RESID 174 (L): HA 5.173 5.173 5.171 0.002 RESID 174 (L): C 174.373 174.373 175.712 -1.339 RESID 174 (L): CA 53.342 53.342 53.766 -0.424 RESID 174 (L): CB 44.696 44.696 42.235 2.461 RESID 174 (L): H 9.348 9.348 9.232 0.116 RESID 175 (Q): N 124.824 124.824 127.918 -3.094 RESID 175 (Q): HA 5.249 5.249 4.677 0.572 RESID 175 (Q): C 175.058 175.058 175.021 0.037 RESID 175 (Q): CA 54.216 54.216 55.816 -1.600 RESID 175 (Q): CB 32.040 32.040 29.055 2.986 RESID 175 (Q): H 9.125 9.125 9.026 0.099 RESID 176 (M): N 121.856 121.856 123.200 -1.344 RESID 176 (M): HA 5.566 5.566 5.683 -0.117 RESID 176 (M): C 175.098 175.098 175.448 -0.350 RESID 176 (M): CA 54.701 54.701 54.100 0.601 RESID 176 (M): CB 38.939 38.939 37.566 1.373 RESID 176 (M): H 8.568 8.568 8.922 -0.354 RESID 177 (Q): N 118.183 118.183 120.481 -2.298 RESID 177 (Q): HA 5.036 5.036 4.685 0.351 RESID 177 (Q): C 173.115 173.115 173.280 -0.165 RESID 177 (Q): CA 55.541 55.541 56.081 -0.540 RESID 177 (Q): CB 33.539 33.539 32.859 0.680 RESID 177 (Q): H 9.143 9.143 9.292 -0.149 RESID 178 (L): N 125.893 125.893 129.853 -3.960 RESID 178 (L): HA 5.226 5.226 5.398 -0.172 RESID 178 (L): C 173.835 173.835 174.923 -1.088 RESID 178 (L): CA 53.629 53.629 53.842 -0.212 RESID 178 (L): CB 45.966 45.966 44.169 1.796 RESID 178 (L): H 9.370 9.370 9.548 -0.178 RESID 179 (M): N 128.662 128.662 126.604 2.058 RESID 179 (M): HA 5.302 5.302 5.382 -0.080 RESID 179 (M): C 175.640 175.640 174.752 0.888 RESID 179 (M): CA 54.025 54.025 54.422 -0.397 RESID 179 (M): CB 37.724 37.724 34.746 2.978 RESID 179 (M): H 9.795 9.795 8.537 1.258 RESID 180 (L): N 129.401 129.401 127.647 1.754 RESID 180 (L): HA 4.597 4.597 4.071 0.526 RESID 180 (L): C 176.629 176.629 176.292 0.337 RESID 180 (L): CA 54.600 54.600 55.390 -0.790 RESID 180 (L): CB 43.561 43.561 42.028 1.534 RESID 180 (L): H 9.019 9.019 9.028 -0.009 RESID 181 (V): N 130.670 130.670 126.320 4.350 RESID 181 (V): HA 3.304 3.304 3.917 -0.613 RESID 181 (V): C 176.273 176.273 176.797 -0.524 RESID 181 (V): CA 66.944 66.944 64.219 2.725 RESID 181 (V): CB 31.684 31.684 32.209 -0.524 RESID 181 (V): H 7.959 7.959 8.062 -0.103 RESID 182 (Q): N 115.912 115.912 118.062 -2.150 RESID 182 (Q): HA 3.982 3.982 4.004 -0.022 RESID 182 (Q): C 176.209 176.209 176.844 -0.635 RESID 182 (Q): CA 58.952 58.952 58.216 0.736 RESID 182 (Q): CB 29.156 29.156 28.676 0.480 RESID 182 (Q): H 8.373 8.373 7.966 0.407 RESID 183 (T): N 100.063 100.063 104.945 -4.882 RESID 183 (T): HA 4.585 4.585 4.418 0.167 RESID 183 (T): C 176.095 176.095 175.126 0.969 RESID 183 (T): CA 60.321 60.321 61.649 -1.328 RESID 183 (T): CB 71.074 71.074 70.091 0.983 RESID 183 (T): H 6.533 6.533 7.313 -0.780 RESID 184 (G): N 111.971 111.971 112.465 -0.494 RESID 184 (G): C 173.110 173.110 173.309 -0.199 RESID 184 (G): CA 45.914 45.914 45.279 0.635 RESID 184 (G): H 8.490 8.490 8.172 0.318 RESID 185 (E): N 118.233 118.233 117.934 0.299 RESID 185 (E): HA 4.320 4.320 4.701 -0.381 RESID 185 (E): C 175.662 175.662 175.176 0.486 RESID 185 (E): CA 55.482 55.482 53.684 1.798 RESID 185 (E): CB 31.430 31.430 32.044 -0.614 RESID 185 (E): H 7.600 7.600 7.623 -0.023 RESID 186 (I): N 123.086 123.086 121.981 1.105 RESID 186 (I): HA 4.561 4.561 4.401 0.160 RESID 186 (I): C 177.050 177.050 176.591 0.459 RESID 186 (I): CA 59.694 59.694 60.124 -0.430 RESID 186 (I): CB 35.584 35.584 37.145 -1.561 RESID 186 (I): H 8.821 8.821 8.726 0.095 RESID 187 (I): N 123.581 123.581 124.009 -0.428 RESID 187 (I): HA 4.559 4.559 4.505 0.054 RESID 187 (I): C 175.495 175.495 174.593 0.902 RESID 187 (I): CA 60.955 60.955 62.169 -1.214 RESID 187 (I): CB 39.334 39.334 39.766 -0.432 RESID 187 (I): H 8.785 8.785 8.990 -0.205 RESID 188 (W): N 121.352 121.352 121.189 0.163 RESID 188 (W): HA 4.532 4.532 5.011 -0.479 RESID 188 (W): C 173.125 173.125 174.271 -1.146 RESID 188 (W): CA 59.075 59.075 56.752 2.323 RESID 188 (W): CB 31.348 31.348 33.107 -1.759 RESID 188 (W): H 7.691 7.691 7.789 -0.098 RESID 189 (S): N 121.263 121.263 116.794 4.469 RESID 189 (S): HA 4.536 4.536 3.889 0.647 RESID 189 (S): C 171.152 171.152 171.651 -0.499 RESID 189 (S): CA 56.768 56.768 56.176 0.592 RESID 189 (S): CB 65.792 65.792 65.918 -0.126 RESID 189 (S): H 6.981 6.981 7.513 -0.532 RESID 190 (G): N 107.507 107.507 105.394 2.113 RESID 190 (G): C 171.156 171.156 171.822 -0.666 RESID 190 (G): CA 45.040 45.040 45.075 -0.035 RESID 190 (G): H 7.815 7.815 8.248 -0.433 RESID 191 (K): N 119.422 119.422 118.438 0.984 RESID 191 (K): HA 5.649 5.649 5.614 0.035 RESID 191 (K): C 175.758 175.758 175.233 0.525 RESID 191 (K): CA 54.875 54.875 55.375 -0.500 RESID 191 (K): CB 36.761 36.761 36.390 0.371 RESID 191 (K): H 8.293 8.293 8.287 0.006 RESID 192 (G): N 110.603 110.603 107.839 2.764 RESID 192 (G): C 171.192 171.192 173.385 -2.193 RESID 192 (G): CA 45.379 45.379 45.296 0.083 RESID 192 (G): H 8.914 8.914 8.468 0.446 RESID 193 (A): N 125.444 125.444 130.481 -5.037 RESID 193 (A): HA 4.685 4.685 4.916 -0.231 RESID 193 (A): C 176.861 176.861 177.763 -0.902 RESID 193 (A): CA 52.205 52.205 51.917 0.288 RESID 193 (A): CB 20.243 20.243 18.793 1.450 RESID 193 (A): H 8.360 8.360 8.552 -0.192 RESID 194 (V): N 122.659 122.659 122.871 -0.212 RESID 194 (V): HA 4.220 4.220 4.212 0.008 RESID 194 (V): C 175.385 175.385 174.509 0.876 RESID 194 (V): CA 61.252 61.252 60.405 0.847 RESID 194 (V): CB 32.846 32.846 34.178 -1.332 RESID 194 (V): H 8.279 8.279 8.814 -0.535 RESID 195 (S): N 122.496 122.496 117.601 4.895 RESID 195 (S): HA 4.769 4.769 4.529 0.240 RESID 195 (S): C 174.298 174.298 172.942 1.356 RESID 195 (S): CA 57.364 57.364 56.339 1.025 RESID 195 (S): CB 64.988 64.988 64.778 0.210 RESID 195 (S): H 9.140 9.140 7.807 1.333 RESID 196 (Q): N 122.315 122.315 120.658 1.657 RESID 196 (Q): HA 4.530 4.530 4.078 0.452 RESID 196 (Q): C 175.370 175.370 174.850 0.520 RESID 196 (Q): CA 56.084 56.084 54.692 1.392 RESID 196 (Q): CB 30.901 30.901 30.145 0.756 RESID 196 (Q): H 8.700 8.700 8.386 0.314 N HA C CA CB H RESID 4 (M): 8.018 0.416 0.852 -1.633 1.759 -0.383 RESID 5 (V): 4.001 -0.270 1.165 0.180 -0.022 0.484 RESID 6 (G): 2.643 ----- 0.439 0.600 ----- 0.582 RESID 7 (Q): -1.206 ----- 0.316 0.324 0.404 0.007 RESID 8 (R): 1.883 0.201 0.752 -0.461 2.165 0.007 RESID 9 (E): 2.020 ----- -1.252 -0.994 -0.820 0.232 RESID 12 (P): ----- 0.069 1.452 -0.598 0.102 ----- RESID 13 (V): -0.151 -0.365 0.332 2.525 -1.275 0.567 RESID 14 (E): -0.147 -0.200 -0.244 0.015 0.678 -0.178 RESID 15 (E): ----- -0.039 -0.624 0.578 -0.623 ----- RESID 16 (V): -0.449 0.121 -0.636 -0.632 1.373 -0.238 RESID 17 (K): -0.189 0.069 -1.231 -2.535 1.596 0.090 RESID 23 (P): ----- -0.080 0.557 0.011 -0.311 ----- RESID 24 (A): -1.101 -0.311 1.317 0.438 -0.218 -0.173 RESID 25 (E): -2.601 0.114 -0.274 -0.137 -0.979 -0.001 RESID 29 (P): ----- -0.091 ----- 0.165 -0.081 ----- RESID 30 (V): 1.493 ----- ----- -2.274 1.410 -0.094 RESID 31 (P): ----- ----- 0.407 ----- ----- ----- RESID 32 (T): 1.726 0.094 0.527 -0.905 0.684 0.088 RESID 33 (V): -0.201 ----- -0.545 0.117 -1.291 -0.051 RESID 34 (P): ----- -0.087 0.567 0.562 -0.096 ----- RESID 35 (S): -0.417 -0.092 0.215 -0.137 0.535 -0.084 RESID 36 (V): -5.340 ----- 0.008 -0.853 0.417 -0.336 RESID 37 (P): ----- -0.372 1.109 0.854 -0.244 ----- RESID 38 (T): 0.814 -0.265 0.445 -0.174 -0.662 -0.054 RESID 39 (I): -0.368 0.033 0.376 0.081 0.304 -0.245 RESID 43 (P): ----- -0.042 0.054 0.252 -0.068 ----- RESID 44 (G): -0.533 ----- -0.500 0.158 ----- 0.045 RESID 45 (P): ----- -0.313 0.224 0.251 -0.634 ----- RESID 46 (I): -2.721 0.064 -0.191 -0.706 0.392 -0.155 RESID 47 (E): 3.978 0.160 0.666 -0.712 0.546 -0.077 RESID 48 (H): 0.563 -0.338 0.097 -0.106 -2.113 0.464 RESID 49 (E): 1.020 0.056 1.095 0.218 -1.173 -0.100 RESID 50 (D): -0.464 -0.077 1.396 0.419 -0.620 0.105 RESID 51 (Q): 0.403 ----- -0.180 0.472 -0.514 0.521 RESID 52 (T): -1.114 -0.110 -0.546 0.177 0.117 -0.120 RESID 53 (A): 1.425 0.097 -1.445 -2.540 0.511 -0.461 RESID 57 (P): ----- -0.034 0.579 0.406 -0.361 ----- RESID 58 (H): 2.603 -0.169 -0.780 -0.614 -2.740 -0.000 RESID 59 (I): 2.857 -0.278 -1.155 -0.011 -0.062 -0.331 RESID 60 (R): 2.396 -0.196 -0.604 -1.061 0.279 -0.237 RESID 61 (H): 2.377 -0.071 0.096 -0.928 -2.117 -0.002 RESID 62 (Y): -1.492 -0.051 1.078 2.178 -2.147 -0.307 RESID 63 (D): -1.054 0.455 1.021 -1.589 -0.824 0.335 RESID 64 (W): -0.782 0.139 0.990 -0.493 0.551 -0.531 RESID 65 (N): 0.704 -0.248 -0.333 1.793 1.430 0.443 RESID 66 (G): -0.292 ----- 1.132 1.420 ----- 0.478 RESID 67 (A): -3.917 0.122 0.679 -0.069 1.045 -0.756 RESID 68 (M): -3.588 -0.029 -0.674 -0.258 0.530 -0.099 RESID 69 (Q): 0.517 -0.004 -0.800 0.688 -0.979 0.634 RESID 70 (P): ----- 0.067 1.085 -0.019 -0.159 ----- RESID 71 (M): -1.100 -0.229 -1.184 0.715 1.250 -1.239 RESID 72 (V): -2.364 -0.151 -0.985 0.253 0.437 -0.496 RESID 73 (S): -1.683 -0.037 1.395 0.875 -0.198 -0.475 RESID 74 (K): 2.294 -0.191 -0.480 0.679 -0.290 0.148 RESID 75 (M): 2.632 -0.562 -0.306 0.849 0.792 -0.198 RESID 76 (L): -2.815 -0.497 0.334 1.692 -0.213 0.116 RESID 77 (G): -1.382 ----- 0.040 0.448 ----- -0.118 RESID 78 (A): 1.495 -0.261 0.171 0.921 -1.557 0.184 RESID 79 (D): -0.268 -0.211 1.209 -0.044 -0.524 -0.254 RESID 80 (G): -0.611 ----- 1.360 0.344 ----- 0.304 RESID 81 (V): 2.174 -1.049 0.444 2.398 -1.838 0.161 RESID 82 (T): 1.249 -0.119 1.283 0.503 -1.604 -0.191 RESID 83 (A): 3.250 0.179 -0.500 0.049 -0.054 0.126 RESID 84 (G): -1.088 ----- 0.831 0.602 ----- -0.291 RESID 85 (S): -0.596 0.297 -1.675 1.754 0.056 0.040 RESID 86 (V): 0.038 0.610 1.711 1.305 -0.029 1.175 RESID 87 (L): -0.261 0.288 -0.412 0.902 4.659 0.335 RESID 88 (L): -1.448 0.091 -1.775 -0.074 2.719 0.249 RESID 89 (V): 3.548 0.028 -0.237 0.331 0.224 0.986 RESID 90 (D): -0.949 0.054 -0.512 -0.095 -0.696 -0.600 RESID 91 (S): 0.053 -0.009 -0.957 -0.785 0.189 -0.606 RESID 92 (V): -1.647 -0.159 -0.129 -0.037 0.337 -1.055 RESID 93 (N): 4.257 -0.035 0.566 0.046 -0.387 -0.242 RESID 94 (N): 3.102 -0.084 -0.775 0.631 -0.448 0.229 RESID 95 (R): 4.185 0.075 0.150 -0.707 -1.540 0.269 RESID 96 (T): -4.205 0.780 -0.970 -0.423 1.531 0.354 RESID 97 (N): -3.496 0.118 0.579 -0.837 -1.442 -0.380 RESID 98 (G): 1.880 ----- -0.312 0.575 ----- 0.762 RESID 99 (S): 0.127 -0.991 -0.655 1.324 -1.415 0.186 RESID 100 (L): 2.571 -0.271 -0.772 0.870 0.020 -0.927 RESID 101 (N): 0.601 -0.024 -0.335 0.254 -1.184 0.388 RESID 102 (A): 3.281 -0.139 0.959 0.150 -0.390 0.092 RESID 103 (A): 3.814 0.183 1.516 1.215 -0.889 0.724 RESID 104 (E): 0.157 0.129 1.412 -0.242 1.058 -0.831 RESID 105 (A): 1.155 -0.580 -1.109 0.672 -1.392 -0.482 RESID 106 (T): -0.178 -0.353 -0.683 0.670 0.600 -0.087 RESID 107 (E): -1.369 -0.041 -0.056 -0.166 -0.038 0.270 RESID 108 (T): -1.932 -0.093 -0.694 0.202 -0.303 -0.024 RESID 109 (L): 3.249 0.198 -0.764 -0.089 -0.051 -0.758 RESID 110 (R): -0.387 -0.165 -0.188 1.050 0.367 0.533 RESID 111 (N): -0.699 -0.041 0.449 0.106 -0.542 0.289 RESID 112 (A): -0.488 0.060 0.456 0.013 -1.553 -0.017 RESID 113 (L): -0.847 -0.027 -1.509 -0.811 2.890 -0.768 RESID 114 (A): 1.052 0.236 -0.083 -0.616 0.354 0.108 RESID 115 (N): 0.117 0.054 -0.952 -0.758 0.150 0.202 RESID 116 (N): -0.549 -0.151 -0.675 1.156 0.431 0.359 RESID 117 (G): -0.489 ----- -0.719 -0.253 ----- 0.423 RESID 118 (K): 1.058 -0.225 -0.250 1.106 -0.066 -0.440 RESID 119 (F): -3.840 -0.497 1.713 0.841 -0.649 0.675 RESID 120 (T): 1.026 -0.314 0.053 0.716 0.282 -0.337 RESID 121 (L): -1.261 0.392 1.420 0.241 -0.869 0.394 RESID 122 (V): 2.658 -0.287 2.086 1.889 -1.172 0.223 RESID 123 (S): 6.991 -0.163 -1.116 1.084 -0.205 0.931 RESID 124 (A): 0.702 0.102 1.589 -0.282 -0.368 0.102 RESID 125 (Q): 1.098 0.075 1.183 0.688 0.288 -0.267 RESID 126 (Q): 2.676 -0.276 1.084 1.230 -0.841 0.347 RESID 127 (L): -2.578 -0.068 -0.346 -0.626 -0.044 -0.518 RESID 128 (S): 0.100 ----- 0.670 0.644 -0.219 0.908 RESID 129 (M): -0.319 0.180 -0.233 -0.003 0.413 0.058 RESID 130 (A): 0.429 0.312 0.618 -0.427 1.260 -0.752 RESID 131 (K): -1.704 -0.118 -1.142 1.216 0.269 -0.106 RESID 132 (Q): 0.126 -0.071 1.159 0.784 0.021 0.030 RESID 133 (Q): 1.817 0.023 -0.617 0.070 -0.430 -0.141 RESID 134 (L): 0.973 0.080 -1.221 -1.411 -0.201 -0.387 RESID 135 (G): 2.311 ----- -0.426 1.027 ----- -0.200 RESID 136 (L): -1.509 0.193 0.443 -1.646 0.185 0.009 RESID 137 (S): 5.902 -0.162 1.036 0.599 -0.752 0.329 RESID 138 (P): ----- -0.100 0.444 0.531 -0.094 ----- RESID 139 (Q): -1.960 0.009 -0.066 -1.010 -0.608 0.065 RESID 140 (D): 1.669 0.185 0.181 -1.013 0.275 -0.011 RESID 141 (S): 7.071 0.377 -0.401 -1.994 1.241 0.958 RESID 142 (L): 1.409 -0.044 -0.522 -0.657 -0.775 0.136 RESID 143 (G): 1.564 ----- 0.330 -0.197 ----- -0.589 RESID 144 (T): -0.833 -0.211 1.137 0.646 -1.042 0.097 RESID 145 (R): 0.009 -0.198 -1.203 0.342 0.207 -0.142 RESID 146 (S): -0.967 -0.202 1.246 -0.155 -0.326 -0.280 RESID 147 (K): 0.669 0.054 -0.781 -0.406 -0.067 -0.549 RESID 148 (A): -1.718 -0.166 0.149 0.496 0.804 -0.208 RESID 149 (I): -2.408 -0.078 -0.603 -0.565 -0.164 -0.580 RESID 150 (G): -1.297 ----- 0.910 0.018 ----- -0.738 RESID 151 (I): -0.333 -0.022 -0.456 0.297 -0.609 0.638 RESID 152 (A): -1.071 -0.080 0.182 -0.357 1.021 -0.185 RESID 153 (R): 1.176 -0.087 1.164 0.992 -0.498 0.367 RESID 154 (N): 2.807 -0.147 0.741 1.831 0.808 -0.256 RESID 155 (V): -7.540 0.336 -0.543 -0.931 -1.137 0.199 RESID 156 (G): 1.604 ----- 1.062 0.843 ----- -0.237 RESID 157 (A): -1.040 -0.515 0.711 1.067 -1.569 0.199 RESID 158 (H): 2.687 -0.454 -0.075 -1.347 -0.583 -0.430 RESID 159 (Y): 0.350 0.896 -0.149 -1.665 2.172 -0.208 RESID 160 (V): 1.816 0.034 -1.040 0.026 -0.883 -0.116 RESID 161 (L): -1.489 0.286 0.098 -0.111 2.619 -0.256 RESID 162 (Y): 0.580 -0.032 0.048 -1.728 1.903 -0.247 RESID 163 (S): -1.493 0.102 0.312 2.334 2.063 0.065 RESID 164 (S): -2.027 0.160 -0.245 -0.892 -0.126 0.532 RESID 165 (A): 4.925 -0.233 -1.341 -1.288 -2.601 0.377 RESID 166 (S): -0.310 -0.387 -1.593 1.117 1.852 0.490 RESID 167 (G): -1.574 ----- 0.058 -1.081 ----- -0.370 RESID 168 (N): 5.309 -0.512 2.721 0.956 -1.256 0.749 RESID 169 (V): 1.199 -0.172 -0.838 -0.755 -0.402 0.337 RESID 170 (N): 1.534 0.209 1.939 -0.241 -0.035 0.623 RESID 171 (A): 0.920 0.232 -2.070 1.536 -1.811 0.681 RESID 172 (P): ----- -0.658 -1.009 2.156 -0.712 ----- RESID 173 (T): -0.926 0.168 -0.096 -1.069 0.857 -0.113 RESID 174 (L): -1.014 0.002 -1.339 -0.424 2.461 0.116 RESID 175 (Q): -3.094 0.572 0.037 -1.600 2.986 0.099 RESID 176 (M): -1.344 -0.117 -0.350 0.601 1.373 -0.354 RESID 177 (Q): -2.298 0.351 -0.165 -0.540 0.680 -0.149 RESID 178 (L): -3.960 -0.172 -1.088 -0.212 1.796 -0.178 RESID 179 (M): 2.058 -0.080 0.888 -0.397 2.978 1.258 RESID 180 (L): 1.754 0.526 0.337 -0.790 1.534 -0.009 RESID 181 (V): 4.350 -0.613 -0.524 2.725 -0.524 -0.103 RESID 182 (Q): -2.150 -0.022 -0.635 0.736 0.480 0.407 RESID 183 (T): -4.882 0.167 0.969 -1.328 0.983 -0.780 RESID 184 (G): -0.494 ----- -0.199 0.635 ----- 0.318 RESID 185 (E): 0.299 -0.381 0.486 1.798 -0.614 -0.023 RESID 186 (I): 1.105 0.160 0.459 -0.430 -1.561 0.095 RESID 187 (I): -0.428 0.054 0.902 -1.214 -0.432 -0.205 RESID 188 (W): 0.163 -0.479 -1.146 2.323 -1.759 -0.098 RESID 189 (S): 4.469 0.647 -0.499 0.592 -0.126 -0.532 RESID 190 (G): 2.113 ----- -0.666 -0.035 ----- -0.433 RESID 191 (K): 0.984 0.035 0.525 -0.500 0.371 0.006 RESID 192 (G): 2.764 ----- -2.193 0.083 ----- 0.446 RESID 193 (A): -5.037 -0.231 -0.902 0.288 1.450 -0.192 RESID 194 (V): -0.212 0.008 0.876 0.847 -1.332 -0.535 RESID 195 (S): 4.895 0.240 1.356 1.025 0.210 1.333 RESID 196 (Q): 1.657 0.452 0.520 1.392 0.756 0.314 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 164 Average Difference: -0.350 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 186 Average Difference: 0.013 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 176 Average Difference: -0.049 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 177 Average Difference: -0.126 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 161 Average Difference: -0.024 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 164 Average Difference: -0.010 +/- 0.445 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.381 0.293 RESID 3 (H): C 173.984 173.984 173.517 0.467 RESID 3 (H): CA 55.399 55.399 56.388 -0.989 RESID 3 (H): CB 29.078 29.078 29.538 -0.460 RESID 4 (M): N 122.806 122.806 121.256 1.550 RESID 4 (M): HA 4.485 4.485 4.549 -0.064 RESID 4 (M): C 175.849 175.849 175.520 0.329 RESID 4 (M): CA 55.353 55.353 54.717 0.636 RESID 4 (M): CB 33.158 33.158 35.409 -2.251 RESID 4 (M): H 8.424 8.424 8.224 0.200 RESID 5 (V): N 122.038 122.038 120.232 1.806 RESID 5 (V): HA 4.075 4.075 3.736 0.339 RESID 5 (V): C 176.576 176.576 175.303 1.273 RESID 5 (V): CA 62.630 62.630 63.758 -1.128 RESID 5 (V): CB 32.769 32.769 32.009 0.760 RESID 5 (V): H 8.226 8.226 8.595 -0.369 RESID 6 (G): N 112.836 112.836 107.016 5.820 RESID 6 (G): C 173.893 173.893 174.991 -1.098 RESID 6 (G): CA 45.246 45.246 45.644 -0.398 RESID 6 (G): H 8.502 8.502 8.361 0.141 RESID 7 (Q): N 119.793 119.793 120.230 -0.437 RESID 7 (Q): C 175.757 175.757 175.117 0.640 RESID 7 (Q): CA 55.645 55.645 54.526 1.119 RESID 7 (Q): CB 29.790 29.790 26.331 3.459 RESID 7 (Q): H 8.116 8.116 8.226 -0.110 RESID 8 (R): N 122.587 122.587 119.354 3.233 RESID 8 (R): HA 4.313 4.313 3.991 0.322 RESID 8 (R): C 175.932 175.932 174.819 1.113 RESID 8 (R): CA 56.069 56.069 57.156 -1.087 RESID 8 (R): CB 30.942 30.942 28.666 2.276 RESID 8 (R): H 8.398 8.398 7.749 0.649 RESID 9 (E): N 123.302 123.302 118.328 4.974 RESID 9 (E): C 174.195 174.195 175.284 -1.089 RESID 9 (E): CA 54.026 54.026 53.476 0.550 RESID 9 (E): CB 29.231 29.231 29.973 -0.742 RESID 9 (E): H 8.391 8.391 8.376 0.015 RESID 12 (P): HA 4.419 4.419 4.394 0.025 RESID 12 (P): C 176.901 176.901 175.904 0.997 RESID 12 (P): CA 63.035 63.035 63.452 -0.417 RESID 12 (P): CB 32.013 32.013 32.081 -0.068 RESID 13 (V): N 120.126 120.126 119.585 0.541 RESID 13 (V): HA 4.045 4.045 4.352 -0.307 RESID 13 (V): C 176.109 176.109 174.859 1.250 RESID 13 (V): CA 62.376 62.376 59.617 2.759 RESID 13 (V): CB 32.756 32.756 34.205 -1.449 RESID 13 (V): H 8.122 8.122 7.843 0.279 RESID 14 (E): N 124.120 124.120 122.459 1.661 RESID 14 (E): HA 4.318 4.318 4.570 -0.252 RESID 14 (E): C 175.866 175.866 176.241 -0.375 RESID 14 (E): CA 55.975 55.975 55.790 0.185 RESID 14 (E): CB 29.928 29.928 31.081 -1.153 RESID 14 (E): H 8.363 8.363 8.510 -0.147 RESID 15 (E): HA 4.306 4.306 4.261 0.045 RESID 15 (E): C 175.899 175.899 176.281 -0.382 RESID 15 (E): CA 56.101 56.101 56.377 -0.276 RESID 15 (E): CB 29.999 29.999 30.188 -0.189 RESID 16 (V): N 122.468 122.468 125.202 -2.734 RESID 16 (V): HA 4.057 4.057 3.897 0.160 RESID 16 (V): C 175.740 175.740 176.230 -0.490 RESID 16 (V): CA 62.320 62.320 63.967 -1.647 RESID 16 (V): CB 32.687 32.687 31.904 0.783 RESID 16 (V): H 8.176 8.176 8.602 -0.426 RESID 17 (K): N 126.968 126.968 128.256 -1.288 RESID 17 (K): HA 4.597 4.597 4.304 0.293 RESID 17 (K): C 174.199 174.199 175.874 -1.675 RESID 17 (K): CA 53.895 53.895 57.297 -3.402 RESID 17 (K): CB 32.620 32.620 31.619 1.001 RESID 17 (K): H 8.369 8.369 8.879 -0.510 RESID 23 (P): HA 4.382 4.382 4.445 -0.063 RESID 23 (P): C 176.407 176.407 175.672 0.735 RESID 23 (P): CA 63.038 63.038 62.828 0.210 RESID 23 (P): CB 32.117 32.117 32.607 -0.490 RESID 24 (A): N 124.440 124.440 127.082 -2.642 RESID 24 (A): HA 4.278 4.278 4.594 -0.316 RESID 24 (A): C 177.471 177.471 176.435 1.036 RESID 24 (A): CA 52.324 52.324 51.558 0.766 RESID 24 (A): CB 19.340 19.340 19.548 -0.208 RESID 24 (A): H 8.345 8.345 8.364 -0.019 RESID 25 (E): N 120.662 120.662 126.250 -5.588 RESID 25 (E): HA 4.612 4.612 4.541 0.071 RESID 25 (E): C 174.313 174.313 174.809 -0.496 RESID 25 (E): CA 53.742 53.742 53.650 0.092 RESID 25 (E): CB 29.088 29.088 30.104 -1.016 RESID 25 (E): H 8.219 8.219 8.560 -0.341 RESID 29 (P): HA 4.419 4.419 4.428 -0.009 RESID 29 (P): CA 62.995 62.995 63.752 -0.757 RESID 29 (P): CB 32.062 32.062 31.764 0.298 RESID 30 (V): N 121.551 121.551 118.712 2.839 RESID 30 (V): CA 59.806 59.806 59.347 0.459 RESID 30 (V): CB 32.511 32.511 30.859 1.652 RESID 30 (V): H 8.161 8.161 7.667 0.494 RESID 31 (P): C 176.894 176.894 176.693 0.201 RESID 32 (T): N 115.226 115.226 115.893 -0.667 RESID 32 (T): HA 4.276 4.276 4.524 -0.248 RESID 32 (T): C 174.345 174.345 173.887 0.458 RESID 32 (T): CA 61.925 61.925 61.924 0.001 RESID 32 (T): CB 69.930 69.930 69.657 0.273 RESID 32 (T): H 8.184 8.184 8.205 -0.021 RESID 33 (V): N 123.624 123.624 122.351 1.273 RESID 33 (V): C 174.291 174.291 173.779 0.512 RESID 33 (V): CA 59.600 59.600 59.812 -0.213 RESID 33 (V): CB 32.697 32.697 33.285 -0.588 RESID 33 (V): H 8.097 8.097 8.225 -0.128 RESID 34 (P): HA 4.425 4.425 4.585 -0.160 RESID 34 (P): C 176.745 176.745 175.666 1.079 RESID 34 (P): CA 63.203 63.203 62.991 0.212 RESID 34 (P): CB 32.217 32.217 32.337 -0.120 RESID 35 (S): N 116.407 116.407 116.568 -0.161 RESID 35 (S): HA 4.427 4.427 4.373 0.054 RESID 35 (S): C 174.178 174.178 173.965 0.213 RESID 35 (S): CA 58.196 58.196 58.361 -0.165 RESID 35 (S): CB 63.911 63.911 63.481 0.430 RESID 35 (S): H 8.316 8.316 8.324 -0.008 RESID 36 (V): N 122.591 122.591 125.186 -2.595 RESID 36 (V): C 174.385 174.385 173.791 0.594 RESID 36 (V): CA 59.656 59.656 60.079 -0.423 RESID 36 (V): CB 32.719 32.719 33.162 -0.443 RESID 36 (V): H 8.047 8.047 8.113 -0.066 RESID 37 (P): HA 4.421 4.421 4.784 -0.363 RESID 37 (P): C 176.894 176.894 175.439 1.455 RESID 37 (P): CA 63.203 63.203 62.586 0.617 RESID 37 (P): CB 32.217 32.217 32.426 -0.209 RESID 38 (T): N 115.193 115.193 113.746 1.447 RESID 38 (T): HA 4.273 4.273 4.573 -0.300 RESID 38 (T): C 174.267 174.267 173.674 0.593 RESID 38 (T): CA 61.924 61.924 61.521 0.403 RESID 38 (T): CB 69.928 69.928 70.021 -0.093 RESID 38 (T): H 8.185 8.185 8.168 0.017 RESID 39 (I): N 124.643 124.643 127.663 -3.020 RESID 39 (I): HA 4.488 4.488 4.510 -0.022 RESID 39 (I): C 174.378 174.378 174.021 0.357 RESID 39 (I): CA 58.549 58.549 57.792 0.757 RESID 39 (I): CB 38.787 38.787 39.119 -0.332 RESID 39 (I): H 8.105 8.105 8.307 -0.202 RESID 43 (P): HA 4.436 4.436 4.659 -0.223 RESID 43 (P): C 177.013 177.013 176.505 0.508 RESID 43 (P): CA 63.271 63.271 62.584 0.687 RESID 43 (P): CB 32.178 32.178 32.923 -0.745 RESID 44 (G): N 109.111 109.111 108.657 0.454 RESID 44 (G): C 171.702 171.702 172.137 -0.435 RESID 44 (G): CA 44.517 44.517 44.865 -0.349 RESID 44 (G): H 8.193 8.193 8.256 -0.063 RESID 45 (P): HA 4.424 4.424 4.879 -0.455 RESID 45 (P): C 176.988 176.988 176.688 0.300 RESID 45 (P): CA 63.072 63.072 62.277 0.795 RESID 45 (P): CB 32.063 32.063 32.948 -0.885 RESID 46 (I): N 120.850 120.850 123.112 -2.262 RESID 46 (I): HA 4.097 4.097 3.996 0.101 RESID 46 (I): C 176.217 176.217 175.885 0.332 RESID 46 (I): CA 61.129 61.129 61.656 -0.527 RESID 46 (I): CB 38.700 38.700 37.940 0.760 RESID 46 (I): H 8.165 8.165 8.333 -0.168 RESID 47 (E): N 124.520 124.520 120.226 4.294 RESID 47 (E): HA 4.288 4.288 4.032 0.256 RESID 47 (E): C 175.841 175.841 175.771 0.070 RESID 47 (E): CA 56.080 56.080 56.683 -0.603 RESID 47 (E): CB 29.777 29.777 28.206 1.571 RESID 47 (E): H 8.356 8.356 8.507 -0.151 RESID 48 (H): N 119.469 119.469 120.350 -0.881 RESID 48 (H): HA 4.673 4.673 4.625 0.048 RESID 48 (H): C 174.208 174.208 175.179 -0.971 RESID 48 (H): CA 55.247 55.247 55.732 -0.485 RESID 48 (H): CB 29.080 29.080 31.102 -2.022 RESID 48 (H): H 8.490 8.490 8.163 0.327 RESID 49 (E): N 122.320 122.320 120.841 1.479 RESID 49 (E): HA 4.313 4.313 4.531 -0.218 RESID 49 (E): C 175.778 175.778 175.475 0.303 RESID 49 (E): CA 56.281 56.281 55.231 1.050 RESID 49 (E): CB 29.736 29.736 31.587 -1.851 RESID 49 (E): H 8.494 8.494 8.705 -0.211 RESID 50 (D): N 121.363 121.363 121.771 -0.408 RESID 50 (D): HA 4.598 4.598 4.749 -0.151 RESID 50 (D): C 176.075 176.075 175.540 0.535 RESID 50 (D): CA 54.220 54.220 53.956 0.264 RESID 50 (D): CB 40.686 40.686 40.571 0.115 RESID 50 (D): H 8.504 8.504 8.670 -0.166 RESID 51 (Q): N 120.912 120.912 124.943 -4.031 RESID 51 (Q): C 176.088 176.088 175.360 0.728 RESID 51 (Q): CA 55.993 55.993 56.501 -0.508 RESID 51 (Q): CB 29.448 29.448 27.527 1.921 RESID 51 (Q): H 8.378 8.378 8.474 -0.096 RESID 52 (T): N 115.165 115.165 115.680 -0.515 RESID 52 (T): HA 4.272 4.272 4.694 -0.422 RESID 52 (T): C 173.951 173.951 173.468 0.483 RESID 52 (T): CA 61.933 61.933 61.324 0.609 RESID 52 (T): CB 69.862 69.862 70.473 -0.611 RESID 52 (T): H 8.185 8.185 7.968 0.217 RESID 53 (A): N 127.799 127.799 128.689 -0.890 RESID 53 (A): HA 4.571 4.571 4.700 -0.129 RESID 53 (A): C 174.813 174.813 174.764 0.049 RESID 53 (A): CA 50.362 50.362 50.661 -0.299 RESID 53 (A): CB 18.247 18.247 19.211 -0.964 RESID 53 (A): H 8.164 8.164 8.425 -0.261 RESID 57 (P): HA 4.366 4.366 4.277 0.089 RESID 57 (P): C 176.585 176.585 175.814 0.771 RESID 57 (P): CA 62.976 62.976 62.438 0.538 RESID 57 (P): CB 32.120 32.120 32.506 -0.386 RESID 58 (H): N 118.990 118.990 117.367 1.623 RESID 58 (H): HA 4.674 4.674 4.813 -0.139 RESID 58 (H): C 173.957 173.957 175.430 -1.473 RESID 58 (H): CA 55.075 55.075 55.535 -0.460 RESID 58 (H): CB 29.079 29.079 30.870 -1.791 RESID 58 (H): H 8.486 8.486 8.314 0.172 RESID 59 (I): N 123.937 123.937 121.899 2.038 RESID 59 (I): HA 4.068 4.068 4.267 -0.199 RESID 59 (I): C 175.517 175.517 176.558 -1.041 RESID 59 (I): CA 60.640 60.640 61.005 -0.365 RESID 59 (I): CB 38.691 38.691 38.628 0.063 RESID 59 (I): H 8.187 8.187 8.578 -0.391 RESID 60 (R): N 125.434 125.434 122.459 2.975 RESID 60 (R): HA 4.205 4.205 4.349 -0.144 RESID 60 (R): C 174.903 174.903 175.545 -0.642 RESID 60 (R): CA 55.609 55.609 56.853 -1.244 RESID 60 (R): CB 31.425 31.425 31.035 0.390 RESID 60 (R): H 8.303 8.303 8.550 -0.247 RESID 61 (H): N 119.416 119.416 116.942 2.474 RESID 61 (H): HA 4.872 4.872 4.941 -0.069 RESID 61 (H): C 173.552 173.552 173.475 0.077 RESID 61 (H): CA 54.172 54.172 54.917 -0.745 RESID 61 (H): CB 30.510 30.510 32.634 -2.124 RESID 61 (H): H 8.535 8.535 8.525 0.010 RESID 62 (Y): N 120.068 120.068 121.352 -1.284 RESID 62 (Y): HA 4.477 4.477 4.505 -0.028 RESID 62 (Y): C 175.754 175.754 174.673 1.081 RESID 62 (Y): CA 57.322 57.322 55.172 2.150 RESID 62 (Y): CB 38.989 38.989 41.151 -2.162 RESID 62 (Y): H 8.689 8.689 8.924 -0.235 RESID 63 (D): N 121.402 121.402 122.502 -1.100 RESID 63 (D): HA 5.013 5.013 4.563 0.450 RESID 63 (D): C 177.664 177.664 176.640 1.024 RESID 63 (D): CA 51.243 51.243 52.665 -1.422 RESID 63 (D): CB 38.148 38.148 38.951 -0.803 RESID 63 (D): H 8.625 8.625 8.244 0.381 RESID 64 (W): N 124.289 124.289 125.157 -0.868 RESID 64 (W): HA 4.407 4.407 4.248 0.159 RESID 64 (W): C 179.011 179.011 177.871 1.140 RESID 64 (W): CA 60.455 60.455 61.095 -0.640 RESID 64 (W): CB 29.994 29.994 29.372 0.622 RESID 64 (W): H 7.801 7.801 8.246 -0.445 RESID 65 (N): N 117.954 117.954 117.325 0.629 RESID 65 (N): HA 4.211 4.211 4.441 -0.230 RESID 65 (N): C 177.015 177.015 177.367 -0.352 RESID 65 (N): CA 57.907 57.907 56.190 1.717 RESID 65 (N): CB 39.560 39.560 37.989 1.571 RESID 65 (N): H 9.399 9.399 8.908 0.491 RESID 66 (G): N 106.308 106.308 106.681 -0.373 RESID 66 (G): C 175.349 175.349 174.291 1.058 RESID 66 (G): CA 47.020 47.020 45.704 1.316 RESID 66 (G): H 8.333 8.333 7.913 0.420 RESID 67 (A): N 119.330 119.330 123.299 -3.969 RESID 67 (A): HA 4.547 4.547 4.437 0.110 RESID 67 (A): C 179.562 179.562 178.976 0.586 RESID 67 (A): CA 53.422 53.422 53.391 0.031 RESID 67 (A): CB 20.778 20.778 19.733 1.044 RESID 67 (A): H 7.123 7.123 7.872 -0.749 RESID 68 (M): N 114.685 114.685 118.553 -3.868 RESID 68 (M): HA 4.018 4.018 4.011 0.007 RESID 68 (M): C 177.663 177.663 178.457 -0.794 RESID 68 (M): CA 59.740 59.740 60.001 -0.261 RESID 68 (M): CB 33.145 33.145 32.525 0.620 RESID 68 (M): H 8.717 8.717 8.777 -0.060 RESID 69 (Q): N 118.509 118.509 117.891 0.618 RESID 69 (Q): HA 4.032 4.032 4.069 -0.037 RESID 69 (Q): C 175.803 175.803 176.704 -0.901 RESID 69 (Q): CA 61.868 61.868 60.895 0.973 RESID 69 (Q): CB 25.159 25.159 26.114 -0.955 RESID 69 (Q): H 8.711 8.711 7.966 0.745 RESID 70 (P): HA 4.408 4.408 4.331 0.077 RESID 70 (P): C 179.663 179.663 178.730 0.933 RESID 70 (P): CA 65.622 65.622 65.659 -0.036 RESID 70 (P): CB 31.139 31.139 31.275 -0.136 RESID 71 (M): N 116.081 116.081 117.266 -1.185 RESID 71 (M): HA 4.158 4.158 4.382 -0.224 RESID 71 (M): C 177.129 177.129 178.377 -1.248 RESID 71 (M): CA 59.926 59.926 59.300 0.626 RESID 71 (M): CB 34.221 34.221 33.059 1.162 RESID 71 (M): H 6.676 6.676 8.072 -1.396 RESID 72 (V): N 118.411 118.411 120.798 -2.387 RESID 72 (V): HA 3.293 3.293 3.374 -0.081 RESID 72 (V): C 177.179 177.179 178.186 -1.007 RESID 72 (V): CA 66.777 66.777 66.563 0.214 RESID 72 (V): CB 31.349 31.349 31.119 0.230 RESID 72 (V): H 8.362 8.362 8.936 -0.574 RESID 73 (S): N 112.325 112.325 114.349 -2.024 RESID 73 (S): HA 4.007 4.007 4.057 -0.050 RESID 73 (S): C 177.098 177.098 175.830 1.268 RESID 73 (S): CA 62.030 62.030 61.467 0.563 RESID 73 (S): CB 62.717 62.717 63.005 -0.289 RESID 73 (S): H 7.751 7.751 8.410 -0.659 RESID 74 (K): N 120.769 120.769 119.018 1.751 RESID 74 (K): HA 4.012 4.012 4.160 -0.148 RESID 74 (K): C 178.827 178.827 179.302 -0.475 RESID 74 (K): CA 58.879 58.879 58.248 0.631 RESID 74 (K): CB 32.532 32.532 32.775 -0.243 RESID 74 (K): H 7.402 7.402 7.222 0.180 RESID 75 (M): N 122.438 122.438 120.950 1.488 RESID 75 (M): HA 1.930 1.930 2.138 -0.208 RESID 75 (M): C 177.036 177.036 177.385 -0.349 RESID 75 (M): CA 58.624 58.624 58.104 0.520 RESID 75 (M): CB 32.344 32.344 31.752 0.592 RESID 75 (M): H 7.737 7.737 8.144 -0.407 RESID 76 (L): N 114.339 114.339 116.269 -1.930 RESID 76 (L): HA 3.737 3.737 4.110 -0.373 RESID 76 (L): C 177.596 177.596 177.188 0.408 RESID 76 (L): CA 56.513 56.513 54.824 1.690 RESID 76 (L): CB 41.591 41.591 41.093 0.499 RESID 76 (L): H 7.497 7.497 7.487 0.010 RESID 77 (G): N 104.177 104.177 105.924 -1.747 RESID 77 (G): C 174.095 174.095 173.917 0.178 RESID 77 (G): CA 44.540 44.540 44.611 -0.071 RESID 77 (G): H 7.297 7.297 7.703 -0.406 RESID 78 (A): N 124.611 124.611 124.150 0.461 RESID 78 (A): HA 4.325 4.325 4.554 -0.229 RESID 78 (A): C 177.664 177.664 176.581 1.083 RESID 78 (A): CA 52.321 52.321 51.636 0.685 RESID 78 (A): CB 19.084 19.084 20.609 -1.525 RESID 78 (A): H 7.285 7.285 7.687 -0.402 RESID 79 (D): N 121.546 121.546 119.646 1.900 RESID 79 (D): HA 4.427 4.427 4.625 -0.198 RESID 79 (D): C 177.171 177.171 176.178 0.993 RESID 79 (D): CA 55.605 55.605 54.680 0.925 RESID 79 (D): CB 40.492 40.492 41.166 -0.674 RESID 79 (D): H 8.538 8.538 8.764 -0.226 RESID 80 (G): N 109.725 109.725 111.860 -2.135 RESID 80 (G): C 174.559 174.559 173.196 1.363 RESID 80 (G): CA 45.405 45.405 45.040 0.365 RESID 80 (G): H 8.610 8.610 8.176 0.434 RESID 81 (V): N 122.083 122.083 120.090 1.993 RESID 81 (V): HA 3.800 3.800 4.832 -1.032 RESID 81 (V): C 175.283 175.283 174.731 0.552 RESID 81 (V): CA 63.250 63.250 60.495 2.755 RESID 81 (V): CB 31.402 31.402 33.276 -1.874 RESID 81 (V): H 7.489 7.489 7.408 0.081 RESID 82 (T): N 122.356 122.356 121.635 0.721 RESID 82 (T): HA 4.396 4.396 4.540 -0.144 RESID 82 (T): C 174.325 174.325 173.313 1.012 RESID 82 (T): CA 61.072 61.072 60.734 0.338 RESID 82 (T): CB 70.156 70.156 71.625 -1.469 RESID 82 (T): H 7.864 7.864 7.446 0.418 RESID 83 (A): N 130.021 130.021 126.862 3.159 RESID 83 (A): HA 3.973 3.973 3.647 0.326 RESID 83 (A): C 177.978 177.978 177.835 0.143 RESID 83 (A): CA 52.948 52.948 53.386 -0.438 RESID 83 (A): CB 18.468 18.468 18.258 0.210 RESID 83 (A): H 8.729 8.729 8.599 0.130 RESID 84 (G): N 110.093 110.093 111.227 -1.134 RESID 84 (G): C 174.787 174.787 174.025 0.762 RESID 84 (G): CA 45.210 45.210 44.584 0.626 RESID 84 (G): H 8.675 8.675 8.895 -0.220 RESID 85 (S): N 115.189 115.189 116.009 -0.820 RESID 85 (S): HA 4.569 4.569 4.247 0.322 RESID 85 (S): C 172.491 172.491 173.961 -1.470 RESID 85 (S): CA 59.099 59.099 57.569 1.530 RESID 85 (S): CB 65.399 65.399 65.499 -0.100 RESID 85 (S): H 7.452 7.452 7.448 0.004 RESID 86 (V): N 124.331 124.331 124.503 -0.172 RESID 86 (V): HA 4.879 4.879 4.343 0.536 RESID 86 (V): C 176.013 176.013 174.511 1.502 RESID 86 (V): CA 62.853 62.853 61.958 0.895 RESID 86 (V): CB 32.239 32.239 32.736 -0.497 RESID 86 (V): H 9.431 9.431 8.209 1.222 RESID 87 (L): N 130.783 130.783 130.991 -0.208 RESID 87 (L): HA 4.810 4.810 4.495 0.315 RESID 87 (L): C 173.896 173.896 174.194 -0.298 RESID 87 (L): CA 53.442 53.442 52.455 0.987 RESID 87 (L): CB 46.178 46.178 42.022 4.156 RESID 87 (L): H 9.198 9.198 8.881 0.317 RESID 88 (L): N 128.383 128.383 129.131 -0.748 RESID 88 (L): HA 4.453 4.453 4.365 0.088 RESID 88 (L): C 173.805 173.805 174.910 -1.105 RESID 88 (L): CA 54.418 54.418 54.252 0.166 RESID 88 (L): CB 43.743 43.743 41.523 2.220 RESID 88 (L): H 8.309 8.309 8.120 0.189 RESID 89 (V): N 128.767 128.767 128.449 0.318 RESID 89 (V): HA 3.950 3.950 3.844 0.106 RESID 89 (V): C 174.512 174.512 175.035 -0.523 RESID 89 (V): CA 62.122 62.122 62.764 -0.642 RESID 89 (V): CB 32.017 32.017 31.512 0.505 RESID 89 (V): H 8.767 8.767 8.100 0.667 RESID 90 (D): N 126.887 126.887 127.893 -1.006 RESID 90 (D): HA 4.583 4.583 4.508 0.075 RESID 90 (D): C 175.333 175.333 174.742 0.591 RESID 90 (D): CA 53.311 53.311 53.148 0.163 RESID 90 (D): CB 42.066 42.066 42.724 -0.658 RESID 90 (D): H 7.857 7.857 8.006 -0.149 RESID 91 (S): N 116.168 116.168 115.407 0.761 RESID 91 (S): HA 4.238 4.238 4.446 -0.208 RESID 91 (S): C 174.271 174.271 175.443 -1.172 RESID 91 (S): CA 58.589 58.589 59.100 -0.511 RESID 91 (S): CB 63.647 63.647 63.229 0.418 RESID 91 (S): H 7.701 7.701 8.243 -0.542 RESID 92 (V): N 124.074 124.074 124.789 -0.715 RESID 92 (V): HA 3.711 3.711 3.733 -0.022 RESID 92 (V): C 175.840 175.840 175.047 0.793 RESID 92 (V): CA 62.687 62.687 63.851 -1.164 RESID 92 (V): CB 31.163 31.163 31.544 -0.381 RESID 92 (V): H 7.869 7.869 8.862 -0.993 RESID 93 (N): N 126.619 126.619 122.524 4.095 RESID 93 (N): HA 4.689 4.689 4.722 -0.033 RESID 93 (N): C 174.982 174.982 174.177 0.805 RESID 93 (N): CA 52.616 52.616 52.555 0.061 RESID 93 (N): CB 40.407 40.407 40.593 -0.185 RESID 93 (N): H 8.336 8.336 8.492 -0.156 RESID 94 (N): N 122.103 122.103 119.153 2.950 RESID 94 (N): HA 4.870 4.870 4.954 -0.084 RESID 94 (N): C 174.382 174.382 175.189 -0.807 RESID 94 (N): CA 53.069 53.069 52.396 0.673 RESID 94 (N): CB 38.126 38.126 38.603 -0.477 RESID 94 (N): H 9.086 9.086 8.837 0.249 RESID 95 (R): N 128.351 128.351 124.143 4.208 RESID 95 (R): HA 4.766 4.766 4.689 0.077 RESID 95 (R): C 177.101 177.101 177.022 0.079 RESID 95 (R): CA 54.709 54.709 55.466 -0.757 RESID 95 (R): CB 29.410 29.410 30.973 -1.563 RESID 95 (R): H 9.282 9.282 9.059 0.223 RESID 96 (T): N 111.421 111.421 116.607 -5.186 RESID 96 (T): HA 4.881 4.881 4.146 0.735 RESID 96 (T): C 174.207 174.207 174.493 -0.286 RESID 96 (T): CA 61.844 61.844 62.940 -1.096 RESID 96 (T): CB 71.436 71.436 70.041 1.395 RESID 96 (T): H 7.879 7.879 7.601 0.278 RESID 97 (N): N 115.266 115.266 118.747 -3.481 RESID 97 (N): HA 4.717 4.717 4.611 0.106 RESID 97 (N): C 175.369 175.369 174.729 0.640 RESID 97 (N): CA 52.774 52.774 53.426 -0.652 RESID 97 (N): CB 37.321 37.321 38.802 -1.481 RESID 97 (N): H 8.256 8.256 8.681 -0.425 RESID 98 (G): N 108.006 108.006 106.216 1.790 RESID 98 (G): C 171.871 171.871 172.237 -0.366 RESID 98 (G): CA 45.397 45.397 44.473 0.924 RESID 98 (G): H 8.190 8.190 7.520 0.670 RESID 99 (S): N 116.352 116.352 116.159 0.193 RESID 99 (S): HA 4.451 4.451 5.365 -0.914 RESID 99 (S): C 172.970 172.970 174.179 -1.209 RESID 99 (S): CA 58.220 58.220 56.828 1.392 RESID 99 (S): CB 63.832 63.832 64.602 -0.770 RESID 99 (S): H 8.513 8.513 8.281 0.232 RESID 100 (L): N 121.645 121.645 118.546 3.099 RESID 100 (L): HA 4.621 4.621 4.859 -0.238 RESID 100 (L): C 175.209 175.209 176.176 -0.967 RESID 100 (L): CA 54.669 54.669 53.556 1.113 RESID 100 (L): CB 45.025 45.025 44.930 0.095 RESID 100 (L): H 7.654 7.654 8.504 -0.850 RESID 101 (N): N 120.626 120.626 120.035 0.591 RESID 101 (N): HA 4.922 4.922 5.085 -0.163 RESID 101 (N): C 175.370 175.370 175.812 -0.442 RESID 101 (N): CA 52.275 52.275 51.898 0.378 RESID 101 (N): CB 36.776 36.776 38.054 -1.278 RESID 101 (N): H 9.196 9.196 8.779 0.417 RESID 102 (A): N 130.306 130.306 127.385 2.921 RESID 102 (A): HA 3.641 3.641 3.791 -0.150 RESID 102 (A): C 178.968 178.968 177.933 1.035 RESID 102 (A): CA 54.255 54.255 54.177 0.078 RESID 102 (A): CB 18.233 18.233 18.658 -0.425 RESID 102 (A): H 8.444 8.444 8.349 0.095 RESID 103 (A): N 124.649 124.649 120.447 4.202 RESID 103 (A): HA 4.203 4.203 3.997 0.206 RESID 103 (A): C 180.431 180.431 178.843 1.588 RESID 103 (A): CA 55.545 55.545 54.472 1.073 RESID 103 (A): CB 17.534 17.534 18.368 -0.834 RESID 103 (A): H 8.397 8.397 7.693 0.704 RESID 104 (E): N 119.504 119.504 120.320 -0.816 RESID 104 (E): HA 4.076 4.076 3.953 0.123 RESID 104 (E): C 179.225 179.225 177.932 1.293 RESID 104 (E): CA 58.553 58.553 58.758 -0.204 RESID 104 (E): CB 29.870 29.870 28.771 1.099 RESID 104 (E): H 7.489 7.489 8.387 -0.898 RESID 105 (A): N 122.877 122.877 121.471 1.406 RESID 105 (A): HA 2.792 2.792 3.370 -0.578 RESID 105 (A): C 178.157 178.157 179.332 -1.175 RESID 105 (A): CA 55.098 55.098 54.543 0.555 RESID 105 (A): CB 15.570 15.570 16.990 -1.420 RESID 105 (A): H 6.793 6.793 7.317 -0.524 RESID 106 (T): N 115.245 115.245 115.619 -0.374 RESID 106 (T): HA 3.538 3.538 3.882 -0.344 RESID 106 (T): C 175.624 175.624 176.206 -0.582 RESID 106 (T): CA 67.165 67.165 66.851 0.314 RESID 106 (T): CB 68.903 68.903 68.403 0.500 RESID 106 (T): H 8.073 8.073 8.150 -0.077 RESID 107 (E): N 121.514 121.514 122.285 -0.771 RESID 107 (E): HA 3.937 3.937 3.958 -0.020 RESID 107 (E): C 178.498 178.498 178.584 -0.086 RESID 107 (E): CA 59.365 59.365 59.810 -0.445 RESID 107 (E): CB 28.844 28.844 28.926 -0.082 RESID 107 (E): H 8.091 8.091 7.982 0.109 RESID 108 (T): N 116.209 116.209 118.069 -1.860 RESID 108 (T): HA 3.935 3.935 4.062 -0.127 RESID 108 (T): C 176.043 176.043 176.548 -0.505 RESID 108 (T): CA 67.202 67.202 66.955 0.247 RESID 108 (T): CB 68.304 68.304 68.611 -0.307 RESID 108 (T): H 7.764 7.764 7.775 -0.011 RESID 109 (L): N 125.420 125.420 122.585 2.835 RESID 109 (L): HA 4.056 4.056 3.895 0.161 RESID 109 (L): C 178.034 178.034 178.842 -0.808 RESID 109 (L): CA 58.424 58.424 58.484 -0.061 RESID 109 (L): CB 41.377 41.377 41.425 -0.048 RESID 109 (L): H 7.919 7.919 8.681 -0.762 RESID 110 (R): N 117.180 117.180 117.655 -0.475 RESID 110 (R): HA 3.651 3.651 3.796 -0.145 RESID 110 (R): C 178.921 178.921 179.086 -0.165 RESID 110 (R): CA 60.916 60.916 59.874 1.042 RESID 110 (R): CB 30.194 30.194 29.814 0.379 RESID 110 (R): H 8.347 8.347 7.808 0.539 RESID 111 (N): N 117.043 117.043 117.943 -0.900 RESID 111 (N): HA 4.418 4.418 4.504 -0.086 RESID 111 (N): C 177.600 177.600 177.414 0.186 RESID 111 (N): CA 56.229 56.229 55.915 0.314 RESID 111 (N): CB 38.131 38.131 38.653 -0.522 RESID 111 (N): H 8.091 8.091 7.848 0.243 RESID 112 (A): N 123.200 123.200 123.774 -0.574 RESID 112 (A): HA 4.265 4.265 4.184 0.081 RESID 112 (A): C 179.976 179.976 179.615 0.361 RESID 112 (A): CA 54.637 54.637 54.837 -0.200 RESID 112 (A): CB 17.311 17.311 18.751 -1.440 RESID 112 (A): H 8.345 8.345 8.455 -0.110 RESID 113 (L): N 117.742 117.742 118.535 -0.793 RESID 113 (L): HA 4.083 4.083 4.112 -0.029 RESID 113 (L): C 177.609 177.609 179.324 -1.715 RESID 113 (L): CA 56.673 56.673 57.738 -1.065 RESID 113 (L): CB 43.640 43.640 40.657 2.983 RESID 113 (L): H 7.964 7.964 8.796 -0.832 RESID 114 (A): N 121.983 121.983 121.794 0.189 RESID 114 (A): HA 4.327 4.327 4.019 0.308 RESID 114 (A): C 179.237 179.237 179.290 -0.053 RESID 114 (A): CA 54.112 54.112 54.829 -0.717 RESID 114 (A): CB 18.907 18.907 18.652 0.255 RESID 114 (A): H 8.072 8.072 7.831 0.241 RESID 115 (N): N 115.929 115.929 115.962 -0.033 RESID 115 (N): HA 4.526 4.526 4.458 0.068 RESID 115 (N): C 175.964 175.964 177.217 -1.253 RESID 115 (N): CA 54.774 54.774 55.582 -0.808 RESID 115 (N): CB 38.663 38.663 38.426 0.236 RESID 115 (N): H 8.203 8.203 8.102 0.101 RESID 116 (N): N 117.051 117.051 117.389 -0.338 RESID 116 (N): HA 4.482 4.482 4.673 -0.191 RESID 116 (N): C 175.675 175.675 175.989 -0.314 RESID 116 (N): CA 55.278 55.278 53.800 1.478 RESID 116 (N): CB 39.503 39.503 39.027 0.476 RESID 116 (N): H 7.977 7.977 7.633 0.344 RESID 117 (G): N 105.952 105.952 106.815 -0.863 RESID 117 (G): C 174.365 174.365 175.070 -0.705 RESID 117 (G): CA 46.066 46.066 46.470 -0.404 RESID 117 (G): H 8.180 8.180 7.772 0.408 RESID 118 (K): N 118.473 118.473 117.176 1.297 RESID 118 (K): HA 4.036 4.036 4.329 -0.293 RESID 118 (K): C 175.620 175.620 176.773 -1.153 RESID 118 (K): CA 58.039 58.039 57.360 0.679 RESID 118 (K): CB 32.592 32.592 33.218 -0.625 RESID 118 (K): H 7.721 7.721 8.032 -0.311 RESID 119 (F): N 114.490 114.490 118.301 -3.811 RESID 119 (F): HA 5.016 5.016 5.154 -0.138 RESID 119 (F): C 176.477 176.477 176.524 -0.047 RESID 119 (F): CA 56.762 56.762 57.644 -0.882 RESID 119 (F): CB 42.443 42.443 40.366 2.077 RESID 119 (F): H 8.252 8.252 7.734 0.518 RESID 120 (T): N 118.873 118.873 118.788 0.085 RESID 120 (T): HA 4.425 4.425 4.674 -0.249 RESID 120 (T): C 173.337 173.337 173.031 0.306 RESID 120 (T): CA 62.038 62.038 61.702 0.336 RESID 120 (T): CB 70.090 70.090 69.688 0.402 RESID 120 (T): H 8.539 8.539 8.998 -0.459 RESID 121 (L): N 126.426 126.426 128.163 -1.737 RESID 121 (L): HA 5.092 5.092 4.833 0.259 RESID 121 (L): C 178.286 178.286 176.826 1.460 RESID 121 (L): CA 54.089 54.089 53.917 0.172 RESID 121 (L): CB 41.860 41.860 41.881 -0.021 RESID 121 (L): H 8.956 8.956 8.512 0.444 RESID 122 (V): N 123.765 123.765 119.869 3.896 RESID 122 (V): HA 3.947 3.947 4.001 -0.054 RESID 122 (V): C 176.891 176.891 175.492 1.399 RESID 122 (V): CA 63.412 63.412 62.334 1.079 RESID 122 (V): CB 32.472 32.472 32.804 -0.332 RESID 122 (V): H 7.932 7.932 7.651 0.281 RESID 123 (S): N 127.276 127.276 118.317 8.959 RESID 123 (S): HA 4.445 4.445 4.554 -0.109 RESID 123 (S): C 174.560 174.560 175.184 -0.624 RESID 123 (S): CA 57.975 57.975 57.653 0.322 RESID 123 (S): CB 65.428 65.428 64.954 0.474 RESID 123 (S): H 9.131 9.131 8.267 0.864 RESID 124 (A): N 124.708 124.708 126.057 -1.349 RESID 124 (A): HA 4.058 4.058 4.106 -0.048 RESID 124 (A): C 180.757 180.757 179.147 1.610 RESID 124 (A): CA 55.379 55.379 54.927 0.452 RESID 124 (A): CB 18.026 18.026 18.321 -0.295 RESID 124 (A): H 9.028 9.028 8.844 0.184 RESID 125 (Q): N 118.359 118.359 116.890 1.469 RESID 125 (Q): HA 4.101 4.101 4.034 0.067 RESID 125 (Q): C 178.419 178.419 176.855 1.564 RESID 125 (Q): CA 59.253 59.253 58.194 1.060 RESID 125 (Q): CB 28.174 28.174 28.047 0.127 RESID 125 (Q): H 8.594 8.594 8.817 -0.223 RESID 126 (Q): N 120.054 120.054 116.782 3.272 RESID 126 (Q): HA 3.983 3.983 4.267 -0.284 RESID 126 (Q): C 179.090 179.090 177.708 1.382 RESID 126 (Q): CA 58.929 58.929 57.797 1.132 RESID 126 (Q): CB 29.084 29.084 29.963 -0.879 RESID 126 (Q): H 7.907 7.907 7.661 0.246 RESID 127 (L): N 119.998 119.998 122.940 -2.942 RESID 127 (L): HA 3.937 3.937 4.165 -0.228 RESID 127 (L): C 177.893 177.893 178.123 -0.230 RESID 127 (L): CA 58.050 58.050 58.140 -0.090 RESID 127 (L): CB 41.704 41.704 41.479 0.225 RESID 127 (L): H 8.100 8.100 8.563 -0.463 RESID 128 (S): N 114.373 114.373 114.740 -0.367 RESID 128 (S): C 177.333 177.333 176.649 0.684 RESID 128 (S): CA 62.123 62.123 61.431 0.692 RESID 128 (S): CB 62.821 62.821 63.134 -0.313 RESID 128 (S): H 8.258 8.258 8.200 0.058 RESID 129 (M): N 120.405 120.405 120.714 -0.309 RESID 129 (M): HA 4.246 4.246 4.112 0.134 RESID 129 (M): C 178.083 178.083 178.267 -0.184 RESID 129 (M): CA 58.410 58.410 58.115 0.295 RESID 129 (M): CB 32.333 32.333 31.845 0.488 RESID 129 (M): H 7.918 7.918 7.613 0.305 RESID 130 (A): N 122.811 122.811 122.509 0.302 RESID 130 (A): HA 4.113 4.113 3.798 0.315 RESID 130 (A): C 180.056 180.056 179.408 0.648 RESID 130 (A): CA 55.068 55.068 55.429 -0.361 RESID 130 (A): CB 19.307 19.307 17.990 1.317 RESID 130 (A): H 8.023 8.023 8.752 -0.729 RESID 131 (K): N 115.973 115.973 118.112 -2.139 RESID 131 (K): HA 3.710 3.710 3.799 -0.089 RESID 131 (K): C 178.321 178.321 179.444 -1.123 RESID 131 (K): CA 60.930 60.930 59.893 1.037 RESID 131 (K): CB 32.371 32.371 32.216 0.155 RESID 131 (K): H 8.216 8.216 8.168 0.048 RESID 132 (Q): N 118.311 118.311 118.108 0.203 RESID 132 (Q): HA 4.209 4.209 4.285 -0.076 RESID 132 (Q): C 180.031 180.031 178.873 1.158 RESID 132 (Q): CA 59.139 59.139 58.482 0.657 RESID 132 (Q): CB 28.753 28.753 28.771 -0.018 RESID 132 (Q): H 7.814 7.814 7.708 0.106 RESID 133 (Q): N 119.817 119.817 117.769 2.048 RESID 133 (Q): HA 4.061 4.061 4.029 0.032 RESID 133 (Q): C 177.492 177.492 178.226 -0.734 RESID 133 (Q): CA 58.553 58.553 58.480 0.073 RESID 133 (Q): CB 28.441 28.441 28.850 -0.409 RESID 133 (Q): H 8.184 8.184 8.330 -0.146 RESID 134 (L): N 118.048 118.048 117.172 0.876 RESID 134 (L): HA 4.387 4.387 4.304 0.083 RESID 134 (L): C 177.011 177.011 178.233 -1.222 RESID 134 (L): CA 54.643 54.643 56.069 -1.426 RESID 134 (L): CB 42.590 42.590 42.728 -0.138 RESID 134 (L): H 7.537 7.537 7.971 -0.434 RESID 135 (G): N 107.930 107.930 105.469 2.461 RESID 135 (G): C 174.507 174.507 174.290 0.217 RESID 135 (G): CA 46.108 46.108 45.129 0.979 RESID 135 (G): H 7.808 7.808 8.090 -0.282 RESID 136 (L): N 120.357 120.357 120.829 -0.472 RESID 136 (L): HA 4.541 4.541 4.444 0.097 RESID 136 (L): C 176.560 176.560 176.481 0.079 RESID 136 (L): CA 53.594 53.594 54.820 -1.226 RESID 136 (L): CB 42.991 42.991 42.989 0.002 RESID 136 (L): H 8.074 8.074 8.257 -0.183 RESID 137 (S): N 118.417 118.417 113.087 5.330 RESID 137 (S): HA 4.730 4.730 4.871 -0.141 RESID 137 (S): C 174.656 174.656 173.357 1.299 RESID 137 (S): CA 56.467 56.467 56.182 0.285 RESID 137 (S): CB 63.455 63.455 64.892 -1.437 RESID 137 (S): H 8.852 8.852 8.520 0.332 RESID 138 (P): HA 4.225 4.225 4.254 -0.029 RESID 138 (P): C 177.560 177.560 177.005 0.555 RESID 138 (P): CA 65.266 65.266 64.648 0.618 RESID 138 (P): CB 32.096 32.096 31.944 0.152 RESID 139 (Q): N 113.852 113.852 113.920 -0.068 RESID 139 (Q): HA 4.273 4.273 4.333 -0.060 RESID 139 (Q): C 176.293 176.293 176.284 0.009 RESID 139 (Q): CA 56.073 56.073 56.557 -0.484 RESID 139 (Q): CB 28.734 28.734 29.794 -1.060 RESID 139 (Q): H 8.024 8.024 7.903 0.121 RESID 140 (D): N 121.584 121.584 120.077 1.507 RESID 140 (D): HA 4.590 4.590 4.429 0.161 RESID 140 (D): C 176.407 176.407 176.503 -0.096 RESID 140 (D): CA 55.012 55.012 56.217 -1.205 RESID 140 (D): CB 41.841 41.841 41.674 0.167 RESID 140 (D): H 7.657 7.657 7.837 -0.180 RESID 141 (S): N 117.327 117.327 111.505 5.822 RESID 141 (S): HA 4.581 4.581 4.189 0.392 RESID 141 (S): C 174.638 174.638 175.571 -0.933 RESID 141 (S): CA 57.729 57.729 59.134 -1.405 RESID 141 (S): CB 64.396 64.396 63.261 1.135 RESID 141 (S): H 8.479 8.479 7.520 0.959 RESID 142 (L): N 121.973 121.973 121.658 0.315 RESID 142 (L): HA 4.100 4.100 4.153 -0.053 RESID 142 (L): C 177.284 177.284 177.647 -0.363 RESID 142 (L): CA 55.774 55.774 56.541 -0.767 RESID 142 (L): CB 41.260 41.260 41.864 -0.604 RESID 142 (L): H 9.184 9.184 9.322 -0.138 RESID 143 (G): N 105.047 105.047 102.672 2.375 RESID 143 (G): C 174.932 174.932 174.454 0.478 RESID 143 (G): CA 46.219 46.219 46.220 -0.001 RESID 143 (G): H 8.279 8.279 8.836 -0.557 RESID 144 (T): N 113.208 113.208 114.971 -1.763 RESID 144 (T): HA 4.406 4.406 4.572 -0.166 RESID 144 (T): C 174.957 174.957 174.538 0.419 RESID 144 (T): CA 61.005 61.005 61.169 -0.164 RESID 144 (T): CB 70.202 70.202 71.156 -0.954 RESID 144 (T): H 7.650 7.650 7.588 0.062 RESID 145 (R): N 125.189 125.189 126.615 -1.426 RESID 145 (R): HA 4.021 4.021 4.160 -0.139 RESID 145 (R): C 177.630 177.630 178.559 -0.929 RESID 145 (R): CA 59.676 59.676 59.330 0.346 RESID 145 (R): CB 29.891 29.891 29.402 0.489 RESID 145 (R): H 8.758 8.758 8.865 -0.107 RESID 146 (S): N 112.109 112.109 113.492 -1.383 RESID 146 (S): HA 4.097 4.097 4.295 -0.198 RESID 146 (S): C 177.531 177.531 176.537 0.994 RESID 146 (S): CA 61.516 61.516 61.692 -0.176 RESID 146 (S): CB 62.210 62.210 62.448 -0.238 RESID 146 (S): H 8.443 8.443 8.678 -0.235 RESID 147 (K): N 122.809 122.809 122.134 0.675 RESID 147 (K): HA 4.170 4.170 4.138 0.032 RESID 147 (K): C 177.856 177.856 178.678 -0.822 RESID 147 (K): CA 58.686 58.686 59.172 -0.486 RESID 147 (K): CB 32.413 32.413 32.535 -0.122 RESID 147 (K): H 7.444 7.444 8.104 -0.660 RESID 148 (A): N 121.555 121.555 123.034 -1.479 RESID 148 (A): HA 3.890 3.890 4.053 -0.163 RESID 148 (A): C 179.284 179.284 179.296 -0.012 RESID 148 (A): CA 55.571 55.571 55.131 0.440 RESID 148 (A): CB 19.343 19.343 18.475 0.868 RESID 148 (A): H 8.013 8.013 8.362 -0.349 RESID 149 (I): N 116.550 116.550 118.998 -2.448 RESID 149 (I): HA 3.530 3.530 3.610 -0.080 RESID 149 (I): C 177.584 177.584 178.173 -0.589 RESID 149 (I): CA 65.002 65.002 65.545 -0.543 RESID 149 (I): CB 37.656 37.656 37.837 -0.182 RESID 149 (I): H 8.293 8.293 8.811 -0.518 RESID 150 (G): N 106.997 106.997 108.420 -1.423 RESID 150 (G): C 176.883 176.883 176.058 0.825 RESID 150 (G): CA 47.324 47.324 47.284 0.040 RESID 150 (G): H 7.680 7.680 8.402 -0.722 RESID 151 (I): N 122.296 122.296 122.505 -0.209 RESID 151 (I): HA 3.540 3.540 3.571 -0.031 RESID 151 (I): C 177.367 177.367 177.768 -0.401 RESID 151 (I): CA 64.875 64.875 64.603 0.272 RESID 151 (I): CB 37.416 37.416 38.070 -0.654 RESID 151 (I): H 8.077 8.077 7.623 0.454 RESID 152 (A): N 120.866 120.866 121.873 -1.007 RESID 152 (A): HA 3.806 3.806 3.884 -0.078 RESID 152 (A): C 179.805 179.805 179.559 0.246 RESID 152 (A): CA 55.189 55.189 55.500 -0.311 RESID 152 (A): CB 19.407 19.407 18.381 1.026 RESID 152 (A): H 8.530 8.530 8.679 -0.149 RESID 153 (R): N 116.459 116.459 114.768 1.691 RESID 153 (R): HA 4.072 4.072 4.191 -0.119 RESID 153 (R): C 179.432 179.432 178.010 1.422 RESID 153 (R): CA 59.251 59.251 58.041 1.210 RESID 153 (R): CB 29.964 29.964 30.481 -0.517 RESID 153 (R): H 8.564 8.564 8.120 0.444 RESID 154 (N): N 119.152 119.152 116.189 2.963 RESID 154 (N): HA 4.440 4.440 4.607 -0.167 RESID 154 (N): C 177.180 177.180 176.442 0.738 RESID 154 (N): CA 56.527 56.527 54.589 1.938 RESID 154 (N): CB 39.322 39.322 38.576 0.746 RESID 154 (N): H 7.674 7.674 7.833 -0.159 RESID 155 (V): N 109.163 109.163 116.676 -7.513 RESID 155 (V): HA 4.450 4.450 4.159 0.291 RESID 155 (V): C 175.169 175.169 175.861 -0.692 RESID 155 (V): CA 60.901 60.901 61.792 -0.891 RESID 155 (V): CB 31.930 31.930 33.156 -1.226 RESID 155 (V): H 7.754 7.754 7.662 0.092 RESID 156 (G): N 109.022 109.022 107.275 1.747 RESID 156 (G): C 174.628 174.628 173.314 1.314 RESID 156 (G): CA 45.937 45.937 45.121 0.816 RESID 156 (G): H 7.590 7.590 7.969 -0.379 RESID 157 (A): N 120.391 120.391 121.504 -1.113 RESID 157 (A): HA 4.118 4.118 4.641 -0.523 RESID 157 (A): C 176.377 176.377 175.563 0.814 RESID 157 (A): CA 51.492 51.492 50.430 1.062 RESID 157 (A): CB 19.781 19.781 21.332 -1.552 RESID 157 (A): H 8.266 8.266 8.080 0.186 RESID 158 (H): N 119.967 119.967 116.870 3.097 RESID 158 (H): HA 4.493 4.493 4.965 -0.472 RESID 158 (H): C 175.363 175.363 175.407 -0.044 RESID 158 (H): CA 56.433 56.433 57.809 -1.376 RESID 158 (H): CB 31.757 31.757 32.502 -0.745 RESID 158 (H): H 8.808 8.808 9.164 -0.356 RESID 159 (Y): N 115.212 115.212 114.887 0.325 RESID 159 (Y): HA 5.720 5.720 4.818 0.902 RESID 159 (Y): C 174.383 174.383 174.609 -0.226 RESID 159 (Y): CA 55.652 55.652 57.248 -1.596 RESID 159 (Y): CB 44.483 44.483 42.309 2.175 RESID 159 (Y): H 7.873 7.873 8.100 -0.227 RESID 160 (V): N 120.870 120.870 118.928 1.942 RESID 160 (V): HA 4.793 4.793 4.664 0.129 RESID 160 (V): C 173.032 173.032 174.002 -0.970 RESID 160 (V): CA 60.534 60.534 60.633 -0.099 RESID 160 (V): CB 35.619 35.619 36.555 -0.936 RESID 160 (V): H 8.907 8.907 8.887 0.020 RESID 161 (L): N 127.713 127.713 128.953 -1.240 RESID 161 (L): HA 5.227 5.227 4.918 0.309 RESID 161 (L): C 175.029 175.029 174.863 0.166 RESID 161 (L): CA 53.214 53.214 53.342 -0.128 RESID 161 (L): CB 45.443 45.443 42.754 2.689 RESID 161 (L): H 8.679 8.679 8.931 -0.252 RESID 162 (Y): N 129.946 129.946 129.115 0.831 RESID 162 (Y): HA 4.859 4.859 5.024 -0.165 RESID 162 (Y): C 174.999 174.999 175.038 -0.039 RESID 162 (Y): CA 57.483 57.483 58.497 -1.014 RESID 162 (Y): CB 40.900 40.900 38.327 2.573 RESID 162 (Y): H 9.401 9.401 9.509 -0.108 RESID 163 (S): N 116.344 116.344 118.584 -2.240 RESID 163 (S): HA 5.549 5.549 5.374 0.175 RESID 163 (S): C 173.621 173.621 173.625 -0.004 RESID 163 (S): CA 58.315 58.315 56.392 1.923 RESID 163 (S): CB 66.774 66.774 64.611 2.163 RESID 163 (S): H 8.765 8.765 8.291 0.474 RESID 164 (S): N 114.581 114.581 115.359 -0.778 RESID 164 (S): HA 5.174 5.174 4.997 0.177 RESID 164 (S): C 172.210 172.210 172.577 -0.367 RESID 164 (S): CA 56.728 56.728 57.722 -0.994 RESID 164 (S): CB 66.224 66.224 66.115 0.109 RESID 164 (S): H 8.942 8.942 8.270 0.672 RESID 165 (A): N 126.629 126.629 121.734 4.895 RESID 165 (A): HA 5.470 5.470 5.586 -0.116 RESID 165 (A): C 174.550 174.550 175.990 -1.440 RESID 165 (A): CA 49.481 49.481 51.304 -1.823 RESID 165 (A): CB 20.010 20.010 22.214 -2.204 RESID 165 (A): H 8.780 8.780 8.137 0.643 RESID 166 (S): N 117.524 117.524 118.738 -1.214 RESID 166 (S): HA 4.440 4.440 4.824 -0.384 RESID 166 (S): C 172.972 172.972 174.227 -1.255 RESID 166 (S): CA 56.699 56.699 56.403 0.296 RESID 166 (S): CB 66.218 66.218 66.177 0.041 RESID 166 (S): H 9.376 9.376 8.975 0.401 RESID 167 (G): N 108.113 108.113 109.636 -1.523 RESID 167 (G): C 173.509 173.509 173.223 0.286 RESID 167 (G): CA 45.163 45.163 46.114 -0.951 RESID 167 (G): H 8.279 8.279 8.701 -0.422 RESID 168 (N): N 123.082 123.082 118.381 4.701 RESID 168 (N): HA 4.488 4.488 4.982 -0.494 RESID 168 (N): C 177.496 177.496 175.113 2.383 RESID 168 (N): CA 52.716 52.716 51.687 1.029 RESID 168 (N): CB 39.785 39.785 41.263 -1.478 RESID 168 (N): H 8.530 8.530 7.838 0.692 RESID 169 (V): N 125.917 125.917 125.391 0.526 RESID 169 (V): HA 3.681 3.681 3.963 -0.282 RESID 169 (V): C 175.643 175.643 176.662 -1.019 RESID 169 (V): CA 64.759 64.759 65.371 -0.611 RESID 169 (V): CB 31.835 31.835 32.280 -0.445 RESID 169 (V): H 8.959 8.959 8.662 0.297 RESID 170 (N): N 118.750 118.750 116.717 2.033 RESID 170 (N): HA 4.521 4.521 4.308 0.213 RESID 170 (N): C 175.588 175.588 173.938 1.650 RESID 170 (N): CA 54.993 54.993 55.112 -0.119 RESID 170 (N): CB 38.803 38.803 38.386 0.417 RESID 170 (N): H 8.553 8.553 8.238 0.315 RESID 171 (A): N 120.265 120.265 120.149 0.116 RESID 171 (A): HA 4.722 4.722 4.475 0.247 RESID 171 (A): C 172.344 172.344 174.425 -2.081 RESID 171 (A): CA 51.087 51.087 49.660 1.427 RESID 171 (A): CB 18.119 18.119 19.942 -1.823 RESID 171 (A): H 7.726 7.726 7.028 0.698 RESID 172 (P): HA 4.671 4.671 5.176 -0.505 RESID 172 (P): C 175.260 175.260 176.040 -0.780 RESID 172 (P): CA 63.708 63.708 61.556 2.152 RESID 172 (P): CB 32.842 32.842 33.282 -0.440 RESID 173 (T): N 115.724 115.724 116.817 -1.093 RESID 173 (T): HA 4.610 4.610 4.570 0.040 RESID 173 (T): C 173.912 173.912 173.916 -0.004 RESID 173 (T): CA 61.959 61.959 63.361 -1.402 RESID 173 (T): CB 70.177 70.177 68.947 1.230 RESID 173 (T): H 8.795 8.795 9.070 -0.275 RESID 174 (L): N 129.818 129.818 130.865 -1.047 RESID 174 (L): HA 5.173 5.173 5.272 -0.099 RESID 174 (L): C 174.373 174.373 175.579 -1.206 RESID 174 (L): CA 53.342 53.342 54.040 -0.698 RESID 174 (L): CB 44.696 44.696 42.539 2.157 RESID 174 (L): H 9.348 9.348 9.266 0.082 RESID 175 (Q): N 124.824 124.824 128.078 -3.254 RESID 175 (Q): HA 5.249 5.249 4.690 0.559 RESID 175 (Q): C 175.058 175.058 175.040 0.018 RESID 175 (Q): CA 54.216 54.216 55.606 -1.390 RESID 175 (Q): CB 32.040 32.040 29.268 2.772 RESID 175 (Q): H 9.125 9.125 8.791 0.334 RESID 176 (M): N 121.856 121.856 123.226 -1.370 RESID 176 (M): HA 5.566 5.566 5.486 0.080 RESID 176 (M): C 175.098 175.098 175.457 -0.359 RESID 176 (M): CA 54.701 54.701 54.201 0.500 RESID 176 (M): CB 38.939 38.939 37.523 1.415 RESID 176 (M): H 8.568 8.568 8.947 -0.379 RESID 177 (Q): N 118.183 118.183 120.348 -2.165 RESID 177 (Q): HA 5.036 5.036 4.679 0.357 RESID 177 (Q): C 173.115 173.115 173.236 -0.121 RESID 177 (Q): CA 55.541 55.541 56.106 -0.565 RESID 177 (Q): CB 33.539 33.539 32.805 0.734 RESID 177 (Q): H 9.143 9.143 9.070 0.073 RESID 178 (L): N 125.893 125.893 129.648 -3.755 RESID 178 (L): HA 5.226 5.226 5.398 -0.172 RESID 178 (L): C 173.835 173.835 174.916 -1.081 RESID 178 (L): CA 53.629 53.629 53.774 -0.145 RESID 178 (L): CB 45.966 45.966 44.343 1.623 RESID 178 (L): H 9.370 9.370 9.563 -0.193 RESID 179 (M): N 128.662 128.662 126.812 1.850 RESID 179 (M): HA 5.302 5.302 5.215 0.087 RESID 179 (M): C 175.640 175.640 174.666 0.974 RESID 179 (M): CA 54.025 54.025 54.404 -0.378 RESID 179 (M): CB 37.724 37.724 34.455 3.269 RESID 179 (M): H 9.795 9.795 8.509 1.286 RESID 180 (L): N 129.401 129.401 128.613 0.788 RESID 180 (L): HA 4.597 4.597 4.127 0.470 RESID 180 (L): C 176.629 176.629 175.799 0.830 RESID 180 (L): CA 54.600 54.600 54.715 -0.116 RESID 180 (L): CB 43.561 43.561 41.384 2.177 RESID 180 (L): H 9.019 9.019 8.959 0.060 RESID 181 (V): N 130.670 130.670 127.026 3.644 RESID 181 (V): HA 3.304 3.304 3.839 -0.535 RESID 181 (V): C 176.273 176.273 176.639 -0.366 RESID 181 (V): CA 66.944 66.944 64.504 2.440 RESID 181 (V): CB 31.684 31.684 32.372 -0.688 RESID 181 (V): H 7.959 7.959 8.166 -0.207 RESID 182 (Q): N 115.912 115.912 117.405 -1.493 RESID 182 (Q): HA 3.982 3.982 4.057 -0.075 RESID 182 (Q): C 176.209 176.209 176.991 -0.782 RESID 182 (Q): CA 58.952 58.952 57.833 1.119 RESID 182 (Q): CB 29.156 29.156 28.620 0.536 RESID 182 (Q): H 8.373 8.373 8.187 0.186 RESID 183 (T): N 100.063 100.063 106.995 -6.932 RESID 183 (T): HA 4.585 4.585 4.480 0.105 RESID 183 (T): C 176.095 176.095 175.493 0.602 RESID 183 (T): CA 60.321 60.321 61.870 -1.548 RESID 183 (T): CB 71.074 71.074 70.775 0.299 RESID 183 (T): H 6.533 6.533 7.441 -0.908 RESID 184 (G): N 111.971 111.971 112.358 -0.387 RESID 184 (G): C 173.110 173.110 173.176 -0.066 RESID 184 (G): CA 45.914 45.914 45.278 0.636 RESID 184 (G): H 8.490 8.490 8.497 -0.007 RESID 185 (E): N 118.233 118.233 118.214 0.019 RESID 185 (E): HA 4.320 4.320 4.690 -0.370 RESID 185 (E): C 175.662 175.662 175.192 0.470 RESID 185 (E): CA 55.482 55.482 53.774 1.708 RESID 185 (E): CB 31.430 31.430 31.917 -0.487 RESID 185 (E): H 7.600 7.600 7.598 0.002 RESID 186 (I): N 123.086 123.086 121.809 1.277 RESID 186 (I): HA 4.561 4.561 4.430 0.131 RESID 186 (I): C 177.050 177.050 176.570 0.480 RESID 186 (I): CA 59.694 59.694 60.324 -0.630 RESID 186 (I): CB 35.584 35.584 37.436 -1.852 RESID 186 (I): H 8.821 8.821 8.710 0.111 RESID 187 (I): N 123.581 123.581 124.009 -0.428 RESID 187 (I): HA 4.559 4.559 4.517 0.042 RESID 187 (I): C 175.495 175.495 174.487 1.008 RESID 187 (I): CA 60.955 60.955 61.867 -0.912 RESID 187 (I): CB 39.334 39.334 39.952 -0.618 RESID 187 (I): H 8.785 8.785 9.080 -0.295 RESID 188 (W): N 121.352 121.352 121.130 0.222 RESID 188 (W): HA 4.532 4.532 5.012 -0.480 RESID 188 (W): C 173.125 173.125 174.093 -0.968 RESID 188 (W): CA 59.075 59.075 56.808 2.267 RESID 188 (W): CB 31.348 31.348 33.122 -1.774 RESID 188 (W): H 7.691 7.691 7.822 -0.131 RESID 189 (S): N 121.263 121.263 117.224 4.039 RESID 189 (S): HA 4.536 4.536 3.924 0.612 RESID 189 (S): C 171.152 171.152 171.706 -0.554 RESID 189 (S): CA 56.768 56.768 56.122 0.646 RESID 189 (S): CB 65.792 65.792 66.044 -0.252 RESID 189 (S): H 6.981 6.981 7.567 -0.586 RESID 190 (G): N 107.507 107.507 105.095 2.412 RESID 190 (G): C 171.156 171.156 172.005 -0.849 RESID 190 (G): CA 45.040 45.040 44.957 0.083 RESID 190 (G): H 7.815 7.815 8.170 -0.355 RESID 191 (K): N 119.422 119.422 118.306 1.116 RESID 191 (K): HA 5.649 5.649 5.521 0.128 RESID 191 (K): C 175.758 175.758 175.061 0.697 RESID 191 (K): CA 54.875 54.875 55.152 -0.277 RESID 191 (K): CB 36.761 36.761 36.241 0.520 RESID 191 (K): H 8.293 8.293 8.320 -0.027 RESID 192 (G): N 110.603 110.603 106.956 3.647 RESID 192 (G): C 171.192 171.192 172.849 -1.657 RESID 192 (G): CA 45.379 45.379 45.620 -0.241 RESID 192 (G): H 8.914 8.914 8.488 0.426 RESID 193 (A): N 125.444 125.444 128.736 -3.292 RESID 193 (A): HA 4.685 4.685 4.949 -0.264 RESID 193 (A): C 176.861 176.861 177.517 -0.656 RESID 193 (A): CA 52.205 52.205 52.046 0.159 RESID 193 (A): CB 20.243 20.243 19.407 0.836 RESID 193 (A): H 8.360 8.360 8.458 -0.098 RESID 194 (V): N 122.659 122.659 122.504 0.155 RESID 194 (V): HA 4.220 4.220 4.252 -0.032 RESID 194 (V): C 175.385 175.385 174.533 0.852 RESID 194 (V): CA 61.252 61.252 60.506 0.746 RESID 194 (V): CB 32.846 32.846 34.564 -1.718 RESID 194 (V): H 8.279 8.279 8.794 -0.515 RESID 195 (S): N 122.496 122.496 117.788 4.708 RESID 195 (S): HA 4.769 4.769 4.501 0.268 RESID 195 (S): C 174.298 174.298 172.881 1.417 RESID 195 (S): CA 57.364 57.364 56.619 0.745 RESID 195 (S): CB 64.988 64.988 64.527 0.461 RESID 195 (S): H 9.140 9.140 7.842 1.298 RESID 196 (Q): N 122.315 122.315 120.569 1.746 RESID 196 (Q): HA 4.530 4.530 4.090 0.440 RESID 196 (Q): C 175.370 175.370 174.784 0.586 RESID 196 (Q): CA 56.084 56.084 54.717 1.367 RESID 196 (Q): CB 30.901 30.901 30.093 0.808 RESID 196 (Q): H 8.700 8.700 8.383 0.317 N HA C CA CB H RESID 4 (M): 1.550 -0.064 0.329 0.636 -2.251 0.200 RESID 5 (V): 1.806 0.339 1.273 -1.128 0.760 -0.369 RESID 6 (G): 5.820 ----- -1.098 -0.398 ----- 0.141 RESID 7 (Q): -0.437 ----- 0.640 1.119 3.459 -0.110 RESID 8 (R): 3.233 0.322 1.113 -1.087 2.276 0.649 RESID 9 (E): 4.974 ----- -1.089 0.550 -0.742 0.015 RESID 12 (P): ----- 0.025 0.997 -0.417 -0.068 ----- RESID 13 (V): 0.541 -0.307 1.250 2.759 -1.449 0.279 RESID 14 (E): 1.661 -0.252 -0.375 0.185 -1.153 -0.147 RESID 15 (E): ----- 0.045 -0.382 -0.276 -0.189 ----- RESID 16 (V): -2.734 0.160 -0.490 -1.647 0.783 -0.426 RESID 17 (K): -1.288 0.293 -1.675 -3.402 1.001 -0.510 RESID 23 (P): ----- -0.063 0.735 0.210 -0.490 ----- RESID 24 (A): -2.642 -0.316 1.036 0.766 -0.208 -0.019 RESID 25 (E): -5.588 0.071 -0.496 0.092 -1.016 -0.341 RESID 29 (P): ----- -0.009 ----- -0.757 0.298 ----- RESID 30 (V): 2.839 ----- ----- 0.459 1.652 0.494 RESID 31 (P): ----- ----- 0.201 ----- ----- ----- RESID 32 (T): -0.667 -0.248 0.458 0.001 0.273 -0.021 RESID 33 (V): 1.273 ----- 0.512 -0.213 -0.588 -0.128 RESID 34 (P): ----- -0.160 1.079 0.212 -0.120 ----- RESID 35 (S): -0.161 0.054 0.213 -0.165 0.430 -0.008 RESID 36 (V): -2.595 ----- 0.594 -0.423 -0.443 -0.066 RESID 37 (P): ----- -0.363 1.455 0.617 -0.209 ----- RESID 38 (T): 1.447 -0.300 0.593 0.403 -0.093 0.017 RESID 39 (I): -3.020 -0.022 0.357 0.757 -0.332 -0.202 RESID 43 (P): ----- -0.223 0.508 0.687 -0.745 ----- RESID 44 (G): 0.454 ----- -0.435 -0.349 ----- -0.063 RESID 45 (P): ----- -0.455 0.300 0.795 -0.885 ----- RESID 46 (I): -2.262 0.101 0.332 -0.527 0.760 -0.168 RESID 47 (E): 4.294 0.256 0.070 -0.603 1.571 -0.151 RESID 48 (H): -0.881 0.048 -0.971 -0.485 -2.022 0.327 RESID 49 (E): 1.479 -0.218 0.303 1.050 -1.851 -0.211 RESID 50 (D): -0.408 -0.151 0.535 0.264 0.115 -0.166 RESID 51 (Q): -4.031 ----- 0.728 -0.508 1.921 -0.096 RESID 52 (T): -0.515 -0.422 0.483 0.609 -0.611 0.217 RESID 53 (A): -0.890 -0.129 0.049 -0.299 -0.964 -0.261 RESID 57 (P): ----- 0.089 0.771 0.538 -0.386 ----- RESID 58 (H): 1.623 -0.139 -1.473 -0.460 -1.791 0.172 RESID 59 (I): 2.038 -0.199 -1.041 -0.365 0.063 -0.391 RESID 60 (R): 2.975 -0.144 -0.642 -1.244 0.390 -0.247 RESID 61 (H): 2.474 -0.069 0.077 -0.745 -2.124 0.010 RESID 62 (Y): -1.284 -0.028 1.081 2.150 -2.162 -0.235 RESID 63 (D): -1.100 0.450 1.024 -1.422 -0.803 0.381 RESID 64 (W): -0.868 0.159 1.140 -0.640 0.622 -0.445 RESID 65 (N): 0.629 -0.230 -0.352 1.717 1.571 0.491 RESID 66 (G): -0.373 ----- 1.058 1.316 ----- 0.420 RESID 67 (A): -3.969 0.110 0.586 0.031 1.044 -0.749 RESID 68 (M): -3.868 0.007 -0.794 -0.261 0.620 -0.060 RESID 69 (Q): 0.618 -0.037 -0.901 0.973 -0.955 0.745 RESID 70 (P): ----- 0.077 0.933 -0.036 -0.136 ----- RESID 71 (M): -1.185 -0.224 -1.248 0.626 1.162 -1.396 RESID 72 (V): -2.387 -0.081 -1.007 0.214 0.230 -0.574 RESID 73 (S): -2.024 -0.050 1.268 0.563 -0.289 -0.659 RESID 74 (K): 1.751 -0.148 -0.475 0.631 -0.243 0.180 RESID 75 (M): 1.488 -0.208 -0.349 0.520 0.592 -0.407 RESID 76 (L): -1.930 -0.373 0.408 1.690 0.499 0.010 RESID 77 (G): -1.747 ----- 0.178 -0.071 ----- -0.406 RESID 78 (A): 0.461 -0.229 1.083 0.685 -1.525 -0.402 RESID 79 (D): 1.900 -0.198 0.993 0.925 -0.674 -0.226 RESID 80 (G): -2.135 ----- 1.363 0.365 ----- 0.434 RESID 81 (V): 1.993 -1.032 0.552 2.755 -1.874 0.081 RESID 82 (T): 0.721 -0.144 1.012 0.338 -1.469 0.418 RESID 83 (A): 3.159 0.326 0.143 -0.438 0.210 0.130 RESID 84 (G): -1.134 ----- 0.762 0.626 ----- -0.220 RESID 85 (S): -0.820 0.322 -1.470 1.530 -0.100 0.004 RESID 86 (V): -0.172 0.536 1.502 0.895 -0.497 1.222 RESID 87 (L): -0.208 0.315 -0.298 0.987 4.156 0.317 RESID 88 (L): -0.748 0.088 -1.105 0.166 2.220 0.189 RESID 89 (V): 0.318 0.106 -0.523 -0.642 0.505 0.667 RESID 90 (D): -1.006 0.075 0.591 0.163 -0.658 -0.149 RESID 91 (S): 0.761 -0.208 -1.172 -0.511 0.418 -0.542 RESID 92 (V): -0.715 -0.022 0.793 -1.164 -0.381 -0.993 RESID 93 (N): 4.095 -0.033 0.805 0.061 -0.185 -0.156 RESID 94 (N): 2.950 -0.084 -0.807 0.673 -0.477 0.249 RESID 95 (R): 4.208 0.077 0.079 -0.757 -1.563 0.223 RESID 96 (T): -5.186 0.735 -0.286 -1.096 1.395 0.278 RESID 97 (N): -3.481 0.106 0.640 -0.652 -1.481 -0.425 RESID 98 (G): 1.790 ----- -0.366 0.924 ----- 0.670 RESID 99 (S): 0.193 -0.914 -1.209 1.392 -0.770 0.232 RESID 100 (L): 3.099 -0.238 -0.967 1.113 0.095 -0.850 RESID 101 (N): 0.591 -0.163 -0.442 0.378 -1.278 0.417 RESID 102 (A): 2.921 -0.150 1.035 0.078 -0.425 0.095 RESID 103 (A): 4.202 0.206 1.588 1.073 -0.834 0.704 RESID 104 (E): -0.816 0.123 1.293 -0.204 1.099 -0.898 RESID 105 (A): 1.406 -0.578 -1.175 0.555 -1.420 -0.524 RESID 106 (T): -0.374 -0.344 -0.582 0.314 0.500 -0.077 RESID 107 (E): -0.771 -0.020 -0.086 -0.445 -0.082 0.109 RESID 108 (T): -1.860 -0.127 -0.505 0.247 -0.307 -0.011 RESID 109 (L): 2.835 0.161 -0.808 -0.061 -0.048 -0.762 RESID 110 (R): -0.475 -0.145 -0.165 1.042 0.379 0.539 RESID 111 (N): -0.900 -0.086 0.186 0.314 -0.522 0.243 RESID 112 (A): -0.574 0.081 0.361 -0.200 -1.440 -0.110 RESID 113 (L): -0.793 -0.029 -1.715 -1.065 2.983 -0.832 RESID 114 (A): 0.189 0.308 -0.053 -0.717 0.255 0.241 RESID 115 (N): -0.033 0.068 -1.253 -0.808 0.236 0.101 RESID 116 (N): -0.338 -0.191 -0.314 1.478 0.476 0.344 RESID 117 (G): -0.863 ----- -0.705 -0.404 ----- 0.408 RESID 118 (K): 1.297 -0.293 -1.153 0.679 -0.625 -0.311 RESID 119 (F): -3.811 -0.138 -0.047 -0.882 2.077 0.518 RESID 120 (T): 0.085 -0.249 0.306 0.336 0.402 -0.459 RESID 121 (L): -1.737 0.259 1.460 0.172 -0.021 0.444 RESID 122 (V): 3.896 -0.054 1.399 1.079 -0.332 0.281 RESID 123 (S): 8.959 -0.109 -0.624 0.322 0.474 0.864 RESID 124 (A): -1.349 -0.048 1.610 0.452 -0.295 0.184 RESID 125 (Q): 1.469 0.067 1.564 1.060 0.127 -0.223 RESID 126 (Q): 3.272 -0.284 1.382 1.132 -0.879 0.246 RESID 127 (L): -2.942 -0.228 -0.230 -0.090 0.225 -0.463 RESID 128 (S): -0.367 ----- 0.684 0.692 -0.313 0.058 RESID 129 (M): -0.309 0.134 -0.184 0.295 0.488 0.305 RESID 130 (A): 0.302 0.315 0.648 -0.361 1.317 -0.729 RESID 131 (K): -2.139 -0.089 -1.123 1.037 0.155 0.048 RESID 132 (Q): 0.203 -0.076 1.158 0.657 -0.018 0.106 RESID 133 (Q): 2.048 0.032 -0.734 0.073 -0.409 -0.146 RESID 134 (L): 0.876 0.083 -1.222 -1.426 -0.138 -0.434 RESID 135 (G): 2.461 ----- 0.217 0.979 ----- -0.282 RESID 136 (L): -0.472 0.097 0.079 -1.226 0.002 -0.183 RESID 137 (S): 5.330 -0.141 1.299 0.285 -1.437 0.332 RESID 138 (P): ----- -0.029 0.555 0.618 0.152 ----- RESID 139 (Q): -0.068 -0.060 0.009 -0.484 -1.060 0.121 RESID 140 (D): 1.507 0.161 -0.096 -1.205 0.167 -0.180 RESID 141 (S): 5.822 0.392 -0.933 -1.405 1.135 0.959 RESID 142 (L): 0.315 -0.053 -0.363 -0.767 -0.604 -0.138 RESID 143 (G): 2.375 ----- 0.478 -0.001 ----- -0.557 RESID 144 (T): -1.763 -0.166 0.419 -0.164 -0.954 0.062 RESID 145 (R): -1.426 -0.139 -0.929 0.346 0.489 -0.107 RESID 146 (S): -1.383 -0.198 0.994 -0.176 -0.238 -0.235 RESID 147 (K): 0.675 0.032 -0.822 -0.486 -0.122 -0.660 RESID 148 (A): -1.479 -0.163 -0.012 0.440 0.868 -0.349 RESID 149 (I): -2.448 -0.080 -0.589 -0.543 -0.182 -0.518 RESID 150 (G): -1.423 ----- 0.825 0.040 ----- -0.722 RESID 151 (I): -0.209 -0.031 -0.401 0.272 -0.654 0.454 RESID 152 (A): -1.007 -0.078 0.246 -0.311 1.026 -0.149 RESID 153 (R): 1.691 -0.119 1.422 1.210 -0.517 0.444 RESID 154 (N): 2.963 -0.167 0.738 1.938 0.746 -0.159 RESID 155 (V): -7.513 0.291 -0.692 -0.891 -1.226 0.092 RESID 156 (G): 1.747 ----- 1.314 0.816 ----- -0.379 RESID 157 (A): -1.113 -0.523 0.814 1.062 -1.552 0.186 RESID 158 (H): 3.097 -0.472 -0.044 -1.376 -0.745 -0.356 RESID 159 (Y): 0.325 0.902 -0.226 -1.596 2.175 -0.227 RESID 160 (V): 1.942 0.129 -0.970 -0.099 -0.936 0.020 RESID 161 (L): -1.240 0.309 0.166 -0.128 2.689 -0.252 RESID 162 (Y): 0.831 -0.165 -0.039 -1.014 2.573 -0.108 RESID 163 (S): -2.240 0.175 -0.004 1.923 2.163 0.474 RESID 164 (S): -0.778 0.177 -0.367 -0.994 0.109 0.672 RESID 165 (A): 4.895 -0.116 -1.440 -1.823 -2.204 0.643 RESID 166 (S): -1.214 -0.384 -1.255 0.296 0.041 0.401 RESID 167 (G): -1.523 ----- 0.286 -0.951 ----- -0.422 RESID 168 (N): 4.701 -0.494 2.383 1.029 -1.478 0.692 RESID 169 (V): 0.526 -0.282 -1.019 -0.611 -0.445 0.297 RESID 170 (N): 2.033 0.213 1.650 -0.119 0.417 0.315 RESID 171 (A): 0.116 0.247 -2.081 1.427 -1.823 0.698 RESID 172 (P): ----- -0.505 -0.780 2.152 -0.440 ----- RESID 173 (T): -1.093 0.040 -0.004 -1.402 1.230 -0.275 RESID 174 (L): -1.047 -0.099 -1.206 -0.698 2.157 0.082 RESID 175 (Q): -3.254 0.559 0.018 -1.390 2.772 0.334 RESID 176 (M): -1.370 0.080 -0.359 0.500 1.415 -0.379 RESID 177 (Q): -2.165 0.357 -0.121 -0.565 0.734 0.073 RESID 178 (L): -3.755 -0.172 -1.081 -0.145 1.623 -0.193 RESID 179 (M): 1.850 0.087 0.974 -0.378 3.269 1.286 RESID 180 (L): 0.788 0.470 0.830 -0.116 2.177 0.060 RESID 181 (V): 3.644 -0.535 -0.366 2.440 -0.688 -0.207 RESID 182 (Q): -1.493 -0.075 -0.782 1.119 0.536 0.186 RESID 183 (T): -6.932 0.105 0.602 -1.548 0.299 -0.908 RESID 184 (G): -0.387 ----- -0.066 0.636 ----- -0.007 RESID 185 (E): 0.019 -0.370 0.470 1.708 -0.487 0.002 RESID 186 (I): 1.277 0.131 0.480 -0.630 -1.852 0.111 RESID 187 (I): -0.428 0.042 1.008 -0.912 -0.618 -0.295 RESID 188 (W): 0.222 -0.480 -0.968 2.267 -1.774 -0.131 RESID 189 (S): 4.039 0.612 -0.554 0.646 -0.252 -0.586 RESID 190 (G): 2.412 ----- -0.849 0.083 ----- -0.355 RESID 191 (K): 1.116 0.128 0.697 -0.277 0.520 -0.027 RESID 192 (G): 3.647 ----- -1.657 -0.241 ----- 0.426 RESID 193 (A): -3.292 -0.264 -0.656 0.159 0.836 -0.098 RESID 194 (V): 0.155 -0.032 0.852 0.746 -1.718 -0.515 RESID 195 (S): 4.708 0.268 1.417 0.745 0.461 1.298 RESID 196 (Q): 1.746 0.440 0.586 1.367 0.808 0.317 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 164 Average Difference: -0.224 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 186 Average Difference: 0.007 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 176 Average Difference: -0.077 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 177 Average Difference: -0.124 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 161 Average Difference: -0.031 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 164 Average Difference: 0.011 +/- 0.440 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.762 -0.088 RESID 3 (H): C 173.984 173.984 175.630 -1.646 RESID 3 (H): CA 55.399 55.399 54.988 0.411 RESID 3 (H): CB 29.078 29.078 31.715 -2.637 RESID 4 (M): N 122.806 122.806 118.830 3.976 RESID 4 (M): HA 4.485 4.485 4.346 0.139 RESID 4 (M): C 175.849 175.849 176.782 -0.933 RESID 4 (M): CA 55.353 55.353 56.539 -1.186 RESID 4 (M): CB 33.158 33.158 32.214 0.944 RESID 4 (M): H 8.424 8.424 8.592 -0.168 RESID 5 (V): N 122.038 122.038 120.856 1.182 RESID 5 (V): HA 4.075 4.075 3.736 0.339 RESID 5 (V): C 176.576 176.576 175.183 1.393 RESID 5 (V): CA 62.630 62.630 62.448 0.182 RESID 5 (V): CB 32.769 32.769 31.893 0.876 RESID 5 (V): H 8.226 8.226 8.538 -0.312 RESID 6 (G): N 112.836 112.836 109.965 2.871 RESID 6 (G): C 173.893 173.893 173.838 0.055 RESID 6 (G): CA 45.246 45.246 45.615 -0.369 RESID 6 (G): H 8.502 8.502 7.961 0.541 RESID 7 (Q): N 119.793 119.793 119.024 0.769 RESID 7 (Q): C 175.757 175.757 175.677 0.080 RESID 7 (Q): CA 55.645 55.645 55.029 0.616 RESID 7 (Q): CB 29.790 29.790 28.824 0.966 RESID 7 (Q): H 8.116 8.116 8.339 -0.223 RESID 8 (R): N 122.587 122.587 120.127 2.460 RESID 8 (R): HA 4.313 4.313 4.002 0.311 RESID 8 (R): C 175.932 175.932 174.897 1.035 RESID 8 (R): CA 56.069 56.069 56.946 -0.877 RESID 8 (R): CB 30.942 30.942 29.679 1.263 RESID 8 (R): H 8.398 8.398 8.247 0.151 RESID 9 (E): N 123.302 123.302 116.049 7.253 RESID 9 (E): C 174.195 174.195 175.311 -1.116 RESID 9 (E): CA 54.026 54.026 56.470 -2.444 RESID 9 (E): CB 29.231 29.231 28.067 1.164 RESID 9 (E): H 8.391 8.391 8.636 -0.245 RESID 12 (P): HA 4.419 4.419 4.335 0.084 RESID 12 (P): C 176.901 176.901 175.826 1.075 RESID 12 (P): CA 63.035 63.035 63.462 -0.427 RESID 12 (P): CB 32.013 32.013 32.113 -0.100 RESID 13 (V): N 120.126 120.126 121.905 -1.779 RESID 13 (V): HA 4.045 4.045 4.373 -0.328 RESID 13 (V): C 176.109 176.109 175.537 0.572 RESID 13 (V): CA 62.376 62.376 60.084 2.292 RESID 13 (V): CB 32.756 32.756 34.365 -1.609 RESID 13 (V): H 8.122 8.122 7.923 0.199 RESID 14 (E): N 124.120 124.120 121.244 2.876 RESID 14 (E): HA 4.318 4.318 4.193 0.125 RESID 14 (E): C 175.866 175.866 175.932 -0.066 RESID 14 (E): CA 55.975 55.975 57.135 -1.160 RESID 14 (E): CB 29.928 29.928 28.854 1.074 RESID 14 (E): H 8.363 8.363 8.480 -0.117 RESID 15 (E): HA 4.306 4.306 4.468 -0.162 RESID 15 (E): C 175.899 175.899 175.115 0.784 RESID 15 (E): CA 56.101 56.101 55.167 0.934 RESID 15 (E): CB 29.999 29.999 29.416 0.583 RESID 16 (V): N 122.468 122.468 121.345 1.123 RESID 16 (V): HA 4.057 4.057 4.349 -0.292 RESID 16 (V): C 175.740 175.740 175.431 0.309 RESID 16 (V): CA 62.320 62.320 61.805 0.515 RESID 16 (V): CB 32.687 32.687 33.143 -0.456 RESID 16 (V): H 8.176 8.176 8.436 -0.260 RESID 17 (K): N 126.968 126.968 129.030 -2.062 RESID 17 (K): HA 4.597 4.597 4.695 -0.098 RESID 17 (K): C 174.199 174.199 174.872 -0.673 RESID 17 (K): CA 53.895 53.895 54.188 -0.293 RESID 17 (K): CB 32.620 32.620 32.607 0.013 RESID 17 (K): H 8.369 8.369 8.487 -0.118 RESID 23 (P): HA 4.382 4.382 4.351 0.031 RESID 23 (P): C 176.407 176.407 175.474 0.933 RESID 23 (P): CA 63.038 63.038 63.350 -0.312 RESID 23 (P): CB 32.117 32.117 32.343 -0.226 RESID 24 (A): N 124.440 124.440 127.870 -3.430 RESID 24 (A): HA 4.278 4.278 4.621 -0.343 RESID 24 (A): C 177.471 177.471 176.951 0.520 RESID 24 (A): CA 52.324 52.324 51.953 0.371 RESID 24 (A): CB 19.340 19.340 21.028 -1.688 RESID 24 (A): H 8.345 8.345 8.193 0.152 RESID 25 (E): N 120.662 120.662 125.636 -4.974 RESID 25 (E): HA 4.612 4.612 4.630 -0.018 RESID 25 (E): C 174.313 174.313 175.186 -0.873 RESID 25 (E): CA 53.742 53.742 54.208 -0.466 RESID 25 (E): CB 29.088 29.088 29.902 -0.814 RESID 25 (E): H 8.219 8.219 8.625 -0.406 RESID 29 (P): HA 4.419 4.419 4.495 -0.076 RESID 29 (P): CA 62.995 62.995 63.725 -0.730 RESID 29 (P): CB 32.062 32.062 30.514 1.548 RESID 30 (V): N 121.551 121.551 119.480 2.071 RESID 30 (V): CA 59.806 59.806 59.432 0.374 RESID 30 (V): CB 32.511 32.511 33.885 -1.374 RESID 30 (V): H 8.161 8.161 7.555 0.606 RESID 31 (P): C 176.894 176.894 176.072 0.822 RESID 32 (T): N 115.226 115.226 115.210 0.016 RESID 32 (T): HA 4.276 4.276 4.400 -0.124 RESID 32 (T): C 174.345 174.345 174.245 0.100 RESID 32 (T): CA 61.925 61.925 61.313 0.612 RESID 32 (T): CB 69.930 69.930 70.427 -0.496 RESID 32 (T): H 8.184 8.184 8.156 0.028 RESID 33 (V): N 123.624 123.624 121.338 2.286 RESID 33 (V): C 174.291 174.291 174.456 -0.165 RESID 33 (V): CA 59.600 59.600 61.874 -2.274 RESID 33 (V): CB 32.697 32.697 31.195 1.502 RESID 33 (V): H 8.097 8.097 8.453 -0.356 RESID 34 (P): HA 4.425 4.425 4.465 -0.040 RESID 34 (P): C 176.745 176.745 176.074 0.671 RESID 34 (P): CA 63.203 63.203 62.813 0.390 RESID 34 (P): CB 32.217 32.217 32.416 -0.199 RESID 35 (S): N 116.407 116.407 116.896 -0.489 RESID 35 (S): HA 4.427 4.427 4.456 -0.029 RESID 35 (S): C 174.178 174.178 174.621 -0.443 RESID 35 (S): CA 58.196 58.196 58.864 -0.668 RESID 35 (S): CB 63.911 63.911 63.594 0.316 RESID 35 (S): H 8.316 8.316 8.320 -0.004 RESID 36 (V): N 122.591 122.591 128.234 -5.643 RESID 36 (V): C 174.385 174.385 174.439 -0.054 RESID 36 (V): CA 59.656 59.656 59.703 -0.047 RESID 36 (V): CB 32.719 32.719 32.990 -0.271 RESID 36 (V): H 8.047 8.047 8.405 -0.358 RESID 37 (P): HA 4.421 4.421 4.378 0.043 RESID 37 (P): C 176.894 176.894 176.892 0.002 RESID 37 (P): CA 63.203 63.203 64.157 -0.954 RESID 37 (P): CB 32.217 32.217 32.172 0.045 RESID 38 (T): N 115.193 115.193 113.639 1.554 RESID 38 (T): HA 4.273 4.273 4.525 -0.252 RESID 38 (T): C 174.267 174.267 173.521 0.746 RESID 38 (T): CA 61.924 61.924 61.772 0.152 RESID 38 (T): CB 69.928 69.928 69.485 0.443 RESID 38 (T): H 8.185 8.185 7.980 0.205 RESID 39 (I): N 124.643 124.643 126.798 -2.155 RESID 39 (I): HA 4.488 4.488 4.181 0.307 RESID 39 (I): C 174.378 174.378 174.955 -0.577 RESID 39 (I): CA 58.549 58.549 59.277 -0.728 RESID 39 (I): CB 38.787 38.787 37.781 1.006 RESID 39 (I): H 8.105 8.105 8.341 -0.236 RESID 43 (P): HA 4.436 4.436 4.364 0.072 RESID 43 (P): C 177.013 177.013 176.336 0.677 RESID 43 (P): CA 63.271 63.271 63.580 -0.308 RESID 43 (P): CB 32.178 32.178 31.835 0.343 RESID 44 (G): N 109.111 109.111 111.373 -2.262 RESID 44 (G): C 171.702 171.702 172.225 -0.523 RESID 44 (G): CA 44.517 44.517 43.954 0.563 RESID 44 (G): H 8.193 8.193 8.305 -0.112 RESID 45 (P): HA 4.424 4.424 4.534 -0.110 RESID 45 (P): C 176.988 176.988 176.646 0.342 RESID 45 (P): CA 63.072 63.072 63.160 -0.088 RESID 45 (P): CB 32.063 32.063 32.227 -0.164 RESID 46 (I): N 120.850 120.850 122.800 -1.950 RESID 46 (I): HA 4.097 4.097 4.099 -0.002 RESID 46 (I): C 176.217 176.217 176.223 -0.006 RESID 46 (I): CA 61.129 61.129 61.662 -0.533 RESID 46 (I): CB 38.700 38.700 38.339 0.361 RESID 46 (I): H 8.165 8.165 8.138 0.027 RESID 47 (E): N 124.520 124.520 120.387 4.133 RESID 47 (E): HA 4.288 4.288 4.088 0.200 RESID 47 (E): C 175.841 175.841 175.398 0.443 RESID 47 (E): CA 56.080 56.080 56.677 -0.597 RESID 47 (E): CB 29.777 29.777 29.007 0.770 RESID 47 (E): H 8.356 8.356 8.465 -0.109 RESID 48 (H): N 119.469 119.469 118.264 1.205 RESID 48 (H): HA 4.673 4.673 4.905 -0.232 RESID 48 (H): C 174.208 174.208 174.832 -0.624 RESID 48 (H): CA 55.247 55.247 55.508 -0.261 RESID 48 (H): CB 29.080 29.080 31.245 -2.165 RESID 48 (H): H 8.490 8.490 7.990 0.500 RESID 49 (E): N 122.320 122.320 121.365 0.955 RESID 49 (E): HA 4.313 4.313 4.466 -0.153 RESID 49 (E): C 175.778 175.778 174.617 1.161 RESID 49 (E): CA 56.281 56.281 56.668 -0.387 RESID 49 (E): CB 29.736 29.736 30.880 -1.144 RESID 49 (E): H 8.494 8.494 8.684 -0.190 RESID 50 (D): N 121.363 121.363 123.620 -2.257 RESID 50 (D): HA 4.598 4.598 4.873 -0.275 RESID 50 (D): C 176.075 176.075 175.927 0.148 RESID 50 (D): CA 54.220 54.220 54.576 -0.356 RESID 50 (D): CB 40.686 40.686 40.793 -0.107 RESID 50 (D): H 8.504 8.504 8.526 -0.022 RESID 51 (Q): N 120.912 120.912 119.443 1.469 RESID 51 (Q): C 176.088 176.088 175.706 0.382 RESID 51 (Q): CA 55.993 55.993 55.794 0.199 RESID 51 (Q): CB 29.448 29.448 28.961 0.487 RESID 51 (Q): H 8.378 8.378 8.620 -0.242 RESID 52 (T): N 115.165 115.165 113.239 1.926 RESID 52 (T): HA 4.272 4.272 4.220 0.052 RESID 52 (T): C 173.951 173.951 174.171 -0.220 RESID 52 (T): CA 61.933 61.933 62.378 -0.445 RESID 52 (T): CB 69.862 69.862 69.648 0.214 RESID 52 (T): H 8.185 8.185 7.580 0.605 RESID 53 (A): N 127.799 127.799 127.893 -0.094 RESID 53 (A): HA 4.571 4.571 4.546 0.025 RESID 53 (A): C 174.813 174.813 175.390 -0.577 RESID 53 (A): CA 50.362 50.362 50.853 -0.491 RESID 53 (A): CB 18.247 18.247 19.138 -0.891 RESID 53 (A): H 8.164 8.164 8.373 -0.209 RESID 57 (P): HA 4.366 4.366 4.518 -0.152 RESID 57 (P): C 176.585 176.585 176.272 0.313 RESID 57 (P): CA 62.976 62.976 62.443 0.533 RESID 57 (P): CB 32.120 32.120 32.618 -0.498 RESID 58 (H): N 118.990 118.990 117.779 1.211 RESID 58 (H): HA 4.674 4.674 4.865 -0.191 RESID 58 (H): C 173.957 173.957 175.252 -1.295 RESID 58 (H): CA 55.075 55.075 55.631 -0.556 RESID 58 (H): CB 29.079 29.079 31.934 -2.855 RESID 58 (H): H 8.486 8.486 8.472 0.014 RESID 59 (I): N 123.937 123.937 120.699 3.238 RESID 59 (I): HA 4.068 4.068 4.312 -0.244 RESID 59 (I): C 175.517 175.517 176.430 -0.913 RESID 59 (I): CA 60.640 60.640 60.804 -0.164 RESID 59 (I): CB 38.691 38.691 38.812 -0.121 RESID 59 (I): H 8.187 8.187 8.467 -0.280 RESID 60 (R): N 125.434 125.434 123.012 2.422 RESID 60 (R): HA 4.205 4.205 4.386 -0.181 RESID 60 (R): C 174.903 174.903 175.541 -0.638 RESID 60 (R): CA 55.609 55.609 56.725 -1.117 RESID 60 (R): CB 31.425 31.425 31.120 0.304 RESID 60 (R): H 8.303 8.303 8.529 -0.226 RESID 61 (H): N 119.416 119.416 117.107 2.309 RESID 61 (H): HA 4.872 4.872 4.943 -0.071 RESID 61 (H): C 173.552 173.552 173.467 0.085 RESID 61 (H): CA 54.172 54.172 55.015 -0.843 RESID 61 (H): CB 30.510 30.510 32.616 -2.106 RESID 61 (H): H 8.535 8.535 8.542 -0.007 RESID 62 (Y): N 120.068 120.068 121.768 -1.700 RESID 62 (Y): HA 4.477 4.477 4.514 -0.037 RESID 62 (Y): C 175.754 175.754 174.724 1.030 RESID 62 (Y): CA 57.322 57.322 55.129 2.193 RESID 62 (Y): CB 38.989 38.989 41.120 -2.131 RESID 62 (Y): H 8.689 8.689 8.995 -0.306 RESID 63 (D): N 121.402 121.402 122.518 -1.116 RESID 63 (D): HA 5.013 5.013 4.533 0.480 RESID 63 (D): C 177.664 177.664 176.593 1.071 RESID 63 (D): CA 51.243 51.243 52.757 -1.514 RESID 63 (D): CB 38.148 38.148 38.882 -0.734 RESID 63 (D): H 8.625 8.625 8.177 0.448 RESID 64 (W): N 124.289 124.289 125.362 -1.073 RESID 64 (W): HA 4.407 4.407 4.256 0.151 RESID 64 (W): C 179.011 179.011 178.070 0.941 RESID 64 (W): CA 60.455 60.455 61.000 -0.545 RESID 64 (W): CB 29.994 29.994 29.445 0.549 RESID 64 (W): H 7.801 7.801 8.465 -0.664 RESID 65 (N): N 117.954 117.954 117.561 0.393 RESID 65 (N): HA 4.211 4.211 4.443 -0.232 RESID 65 (N): C 177.015 177.015 177.554 -0.539 RESID 65 (N): CA 57.907 57.907 56.405 1.502 RESID 65 (N): CB 39.560 39.560 38.026 1.534 RESID 65 (N): H 9.399 9.399 8.968 0.431 RESID 66 (G): N 106.308 106.308 105.865 0.443 RESID 66 (G): C 175.349 175.349 174.091 1.258 RESID 66 (G): CA 47.020 47.020 45.631 1.389 RESID 66 (G): H 8.333 8.333 7.754 0.579 RESID 67 (A): N 119.330 119.330 123.387 -4.057 RESID 67 (A): HA 4.547 4.547 4.398 0.149 RESID 67 (A): C 179.562 179.562 179.083 0.479 RESID 67 (A): CA 53.422 53.422 53.435 -0.014 RESID 67 (A): CB 20.778 20.778 20.129 0.649 RESID 67 (A): H 7.123 7.123 7.708 -0.585 RESID 68 (M): N 114.685 114.685 118.574 -3.889 RESID 68 (M): HA 4.018 4.018 4.044 -0.026 RESID 68 (M): C 177.663 177.663 178.362 -0.699 RESID 68 (M): CA 59.740 59.740 59.966 -0.226 RESID 68 (M): CB 33.145 33.145 32.628 0.517 RESID 68 (M): H 8.717 8.717 8.785 -0.068 RESID 69 (Q): N 118.509 118.509 118.521 -0.012 RESID 69 (Q): HA 4.032 4.032 4.084 -0.052 RESID 69 (Q): C 175.803 175.803 176.303 -0.500 RESID 69 (Q): CA 61.868 61.868 61.151 0.717 RESID 69 (Q): CB 25.159 25.159 26.104 -0.945 RESID 69 (Q): H 8.711 8.711 7.978 0.733 RESID 70 (P): HA 4.408 4.408 4.327 0.081 RESID 70 (P): C 179.663 179.663 178.683 0.980 RESID 70 (P): CA 65.622 65.622 65.698 -0.076 RESID 70 (P): CB 31.139 31.139 31.272 -0.133 RESID 71 (M): N 116.081 116.081 117.212 -1.131 RESID 71 (M): HA 4.158 4.158 4.411 -0.253 RESID 71 (M): C 177.129 177.129 178.192 -1.063 RESID 71 (M): CA 59.926 59.926 59.319 0.607 RESID 71 (M): CB 34.221 34.221 33.174 1.047 RESID 71 (M): H 6.676 6.676 7.917 -1.240 RESID 72 (V): N 118.411 118.411 120.634 -2.223 RESID 72 (V): HA 3.293 3.293 3.497 -0.204 RESID 72 (V): C 177.179 177.179 178.590 -1.411 RESID 72 (V): CA 66.777 66.777 66.017 0.760 RESID 72 (V): CB 31.349 31.349 30.288 1.061 RESID 72 (V): H 8.362 8.362 8.957 -0.595 RESID 73 (S): N 112.325 112.325 114.343 -2.018 RESID 73 (S): HA 4.007 4.007 4.089 -0.082 RESID 73 (S): C 177.098 177.098 175.766 1.332 RESID 73 (S): CA 62.030 62.030 61.703 0.327 RESID 73 (S): CB 62.717 62.717 63.075 -0.358 RESID 73 (S): H 7.751 7.751 8.363 -0.612 RESID 74 (K): N 120.769 120.769 118.591 2.178 RESID 74 (K): HA 4.012 4.012 4.224 -0.212 RESID 74 (K): C 178.827 178.827 179.449 -0.622 RESID 74 (K): CA 58.879 58.879 58.227 0.652 RESID 74 (K): CB 32.532 32.532 32.852 -0.320 RESID 74 (K): H 7.402 7.402 7.264 0.138 RESID 75 (M): N 122.438 122.438 119.779 2.659 RESID 75 (M): HA 1.930 1.930 2.503 -0.573 RESID 75 (M): C 177.036 177.036 177.249 -0.213 RESID 75 (M): CA 58.624 58.624 57.731 0.893 RESID 75 (M): CB 32.344 32.344 31.569 0.775 RESID 75 (M): H 7.737 7.737 7.970 -0.233 RESID 76 (L): N 114.339 114.339 117.166 -2.827 RESID 76 (L): HA 3.737 3.737 4.271 -0.534 RESID 76 (L): C 177.596 177.596 177.496 0.100 RESID 76 (L): CA 56.513 56.513 54.752 1.761 RESID 76 (L): CB 41.591 41.591 41.729 -0.138 RESID 76 (L): H 7.497 7.497 7.402 0.095 RESID 77 (G): N 104.177 104.177 106.652 -2.475 RESID 77 (G): C 174.095 174.095 173.784 0.311 RESID 77 (G): CA 44.540 44.540 44.534 0.006 RESID 77 (G): H 7.297 7.297 7.550 -0.253 RESID 78 (A): N 124.611 124.611 123.933 0.678 RESID 78 (A): HA 4.325 4.325 4.483 -0.158 RESID 78 (A): C 177.664 177.664 176.416 1.248 RESID 78 (A): CA 52.321 52.321 51.494 0.827 RESID 78 (A): CB 19.084 19.084 21.014 -1.930 RESID 78 (A): H 7.285 7.285 7.126 0.159 RESID 79 (D): N 121.546 121.546 120.983 0.563 RESID 79 (D): HA 4.427 4.427 4.680 -0.253 RESID 79 (D): C 177.171 177.171 175.965 1.206 RESID 79 (D): CA 55.605 55.605 55.499 0.106 RESID 79 (D): CB 40.492 40.492 40.908 -0.416 RESID 79 (D): H 8.538 8.538 8.726 -0.188 RESID 80 (G): N 109.725 109.725 110.252 -0.527 RESID 80 (G): C 174.559 174.559 173.767 0.792 RESID 80 (G): CA 45.405 45.405 44.927 0.478 RESID 80 (G): H 8.610 8.610 8.239 0.371 RESID 81 (V): N 122.083 122.083 120.525 1.558 RESID 81 (V): HA 3.800 3.800 4.691 -0.891 RESID 81 (V): C 175.283 175.283 174.442 0.841 RESID 81 (V): CA 63.250 63.250 60.697 2.553 RESID 81 (V): CB 31.402 31.402 32.873 -1.471 RESID 81 (V): H 7.489 7.489 7.404 0.085 RESID 82 (T): N 122.356 122.356 119.987 2.369 RESID 82 (T): HA 4.396 4.396 4.541 -0.145 RESID 82 (T): C 174.325 174.325 173.238 1.087 RESID 82 (T): CA 61.072 61.072 61.289 -0.217 RESID 82 (T): CB 70.156 70.156 71.689 -1.533 RESID 82 (T): H 7.864 7.864 7.889 -0.025 RESID 83 (A): N 130.021 130.021 126.507 3.514 RESID 83 (A): HA 3.973 3.973 3.799 0.174 RESID 83 (A): C 177.978 177.978 178.577 -0.599 RESID 83 (A): CA 52.948 52.948 53.040 -0.092 RESID 83 (A): CB 18.468 18.468 18.729 -0.261 RESID 83 (A): H 8.729 8.729 8.579 0.150 RESID 84 (G): N 110.093 110.093 110.993 -0.900 RESID 84 (G): C 174.787 174.787 174.334 0.453 RESID 84 (G): CA 45.210 45.210 44.684 0.525 RESID 84 (G): H 8.675 8.675 9.003 -0.328 RESID 85 (S): N 115.189 115.189 115.434 -0.245 RESID 85 (S): HA 4.569 4.569 4.203 0.366 RESID 85 (S): C 172.491 172.491 173.993 -1.502 RESID 85 (S): CA 59.099 59.099 57.369 1.730 RESID 85 (S): CB 65.399 65.399 65.359 0.040 RESID 85 (S): H 7.452 7.452 7.374 0.078 RESID 86 (V): N 124.331 124.331 125.121 -0.790 RESID 86 (V): HA 4.879 4.879 4.391 0.488 RESID 86 (V): C 176.013 176.013 174.333 1.680 RESID 86 (V): CA 62.853 62.853 61.467 1.386 RESID 86 (V): CB 32.239 32.239 31.822 0.417 RESID 86 (V): H 9.431 9.431 8.200 1.231 RESID 87 (L): N 130.783 130.783 131.258 -0.475 RESID 87 (L): HA 4.810 4.810 4.533 0.277 RESID 87 (L): C 173.896 173.896 174.275 -0.379 RESID 87 (L): CA 53.442 53.442 52.630 0.812 RESID 87 (L): CB 46.178 46.178 41.511 4.667 RESID 87 (L): H 9.198 9.198 8.980 0.218 RESID 88 (L): N 128.383 128.383 129.796 -1.413 RESID 88 (L): HA 4.453 4.453 4.353 0.100 RESID 88 (L): C 173.805 173.805 175.607 -1.802 RESID 88 (L): CA 54.418 54.418 54.226 0.192 RESID 88 (L): CB 43.743 43.743 41.213 2.530 RESID 88 (L): H 8.309 8.309 8.100 0.209 RESID 89 (V): N 128.767 128.767 122.641 6.126 RESID 89 (V): HA 3.950 3.950 3.958 -0.008 RESID 89 (V): C 174.512 174.512 174.691 -0.179 RESID 89 (V): CA 62.122 62.122 61.434 0.688 RESID 89 (V): CB 32.017 32.017 32.070 -0.053 RESID 89 (V): H 8.767 8.767 7.838 0.929 RESID 90 (D): N 126.887 126.887 127.949 -1.062 RESID 90 (D): HA 4.583 4.583 4.433 0.150 RESID 90 (D): C 175.333 175.333 175.996 -0.663 RESID 90 (D): CA 53.311 53.311 53.549 -0.238 RESID 90 (D): CB 42.066 42.066 41.757 0.309 RESID 90 (D): H 7.857 7.857 8.441 -0.584 RESID 91 (S): N 116.168 116.168 118.867 -2.699 RESID 91 (S): HA 4.238 4.238 4.174 0.064 RESID 91 (S): C 174.271 174.271 174.957 -0.686 RESID 91 (S): CA 58.589 58.589 59.611 -1.022 RESID 91 (S): CB 63.647 63.647 63.174 0.473 RESID 91 (S): H 7.701 7.701 8.194 -0.493 RESID 92 (V): N 124.074 124.074 126.416 -2.342 RESID 92 (V): HA 3.711 3.711 3.752 -0.041 RESID 92 (V): C 175.840 175.840 175.774 0.066 RESID 92 (V): CA 62.687 62.687 63.172 -0.485 RESID 92 (V): CB 31.163 31.163 30.780 0.383 RESID 92 (V): H 7.869 7.869 8.807 -0.938 RESID 93 (N): N 126.619 126.619 122.582 4.037 RESID 93 (N): HA 4.689 4.689 4.760 -0.071 RESID 93 (N): C 174.982 174.982 174.576 0.406 RESID 93 (N): CA 52.616 52.616 52.203 0.413 RESID 93 (N): CB 40.407 40.407 40.975 -0.568 RESID 93 (N): H 8.336 8.336 8.413 -0.077 RESID 94 (N): N 122.103 122.103 119.254 2.849 RESID 94 (N): HA 4.870 4.870 4.944 -0.074 RESID 94 (N): C 174.382 174.382 175.184 -0.802 RESID 94 (N): CA 53.069 53.069 52.378 0.691 RESID 94 (N): CB 38.126 38.126 38.514 -0.388 RESID 94 (N): H 9.086 9.086 8.837 0.249 RESID 95 (R): N 128.351 128.351 123.917 4.434 RESID 95 (R): HA 4.766 4.766 4.714 0.052 RESID 95 (R): C 177.101 177.101 176.901 0.200 RESID 95 (R): CA 54.709 54.709 55.537 -0.828 RESID 95 (R): CB 29.410 29.410 31.063 -1.653 RESID 95 (R): H 9.282 9.282 8.946 0.336 RESID 96 (T): N 111.421 111.421 116.394 -4.973 RESID 96 (T): HA 4.881 4.881 4.150 0.731 RESID 96 (T): C 174.207 174.207 174.858 -0.651 RESID 96 (T): CA 61.844 61.844 62.504 -0.660 RESID 96 (T): CB 71.436 71.436 69.585 1.851 RESID 96 (T): H 7.879 7.879 7.588 0.291 RESID 97 (N): N 115.266 115.266 118.709 -3.443 RESID 97 (N): HA 4.717 4.717 4.607 0.110 RESID 97 (N): C 175.369 175.369 174.738 0.631 RESID 97 (N): CA 52.774 52.774 53.018 -0.244 RESID 97 (N): CB 37.321 37.321 38.746 -1.425 RESID 97 (N): H 8.256 8.256 8.726 -0.470 RESID 98 (G): N 108.006 108.006 106.302 1.704 RESID 98 (G): C 171.871 171.871 172.059 -0.188 RESID 98 (G): CA 45.397 45.397 44.958 0.439 RESID 98 (G): H 8.190 8.190 7.428 0.762 RESID 99 (S): N 116.352 116.352 116.190 0.162 RESID 99 (S): HA 4.451 4.451 5.483 -1.032 RESID 99 (S): C 172.970 172.970 173.488 -0.518 RESID 99 (S): CA 58.220 58.220 56.768 1.452 RESID 99 (S): CB 63.832 63.832 65.234 -1.402 RESID 99 (S): H 8.513 8.513 8.333 0.180 RESID 100 (L): N 121.645 121.645 118.369 3.276 RESID 100 (L): HA 4.621 4.621 4.904 -0.283 RESID 100 (L): C 175.209 175.209 176.064 -0.855 RESID 100 (L): CA 54.669 54.669 53.681 0.988 RESID 100 (L): CB 45.025 45.025 44.962 0.063 RESID 100 (L): H 7.654 7.654 8.534 -0.880 RESID 101 (N): N 120.626 120.626 119.214 1.412 RESID 101 (N): HA 4.922 4.922 4.614 0.308 RESID 101 (N): C 175.370 175.370 175.157 0.213 RESID 101 (N): CA 52.275 52.275 52.627 -0.352 RESID 101 (N): CB 36.776 36.776 37.934 -1.159 RESID 101 (N): H 9.196 9.196 8.872 0.324 RESID 102 (A): N 130.306 130.306 126.739 3.567 RESID 102 (A): HA 3.641 3.641 3.725 -0.084 RESID 102 (A): C 178.968 178.968 178.037 0.931 RESID 102 (A): CA 54.255 54.255 54.500 -0.245 RESID 102 (A): CB 18.233 18.233 18.734 -0.501 RESID 102 (A): H 8.444 8.444 8.043 0.401 RESID 103 (A): N 124.649 124.649 120.147 4.502 RESID 103 (A): HA 4.203 4.203 4.028 0.175 RESID 103 (A): C 180.431 180.431 179.145 1.286 RESID 103 (A): CA 55.545 55.545 54.277 1.268 RESID 103 (A): CB 17.534 17.534 18.360 -0.826 RESID 103 (A): H 8.397 8.397 8.071 0.326 RESID 104 (E): N 119.504 119.504 120.208 -0.704 RESID 104 (E): HA 4.076 4.076 3.989 0.088 RESID 104 (E): C 179.225 179.225 177.705 1.520 RESID 104 (E): CA 58.553 58.553 58.806 -0.253 RESID 104 (E): CB 29.870 29.870 29.054 0.816 RESID 104 (E): H 7.489 7.489 7.643 -0.154 RESID 105 (A): N 122.877 122.877 120.989 1.888 RESID 105 (A): HA 2.792 2.792 3.358 -0.566 RESID 105 (A): C 178.157 178.157 179.484 -1.327 RESID 105 (A): CA 55.098 55.098 54.536 0.562 RESID 105 (A): CB 15.570 15.570 16.964 -1.394 RESID 105 (A): H 6.793 6.793 7.265 -0.472 RESID 106 (T): N 115.245 115.245 115.269 -0.024 RESID 106 (T): HA 3.538 3.538 3.856 -0.318 RESID 106 (T): C 175.624 175.624 176.200 -0.576 RESID 106 (T): CA 67.165 67.165 66.941 0.224 RESID 106 (T): CB 68.903 68.903 68.342 0.561 RESID 106 (T): H 8.073 8.073 8.136 -0.063 RESID 107 (E): N 121.514 121.514 121.880 -0.366 RESID 107 (E): HA 3.937 3.937 3.933 0.004 RESID 107 (E): C 178.498 178.498 178.634 -0.136 RESID 107 (E): CA 59.365 59.365 59.691 -0.327 RESID 107 (E): CB 28.844 28.844 28.887 -0.043 RESID 107 (E): H 8.091 8.091 7.874 0.217 RESID 108 (T): N 116.209 116.209 117.254 -1.045 RESID 108 (T): HA 3.935 3.935 4.125 -0.190 RESID 108 (T): C 176.043 176.043 176.417 -0.374 RESID 108 (T): CA 67.202 67.202 65.982 1.220 RESID 108 (T): CB 68.304 68.304 68.618 -0.314 RESID 108 (T): H 7.764 7.764 7.833 -0.069 RESID 109 (L): N 125.420 125.420 122.621 2.799 RESID 109 (L): HA 4.056 4.056 3.892 0.164 RESID 109 (L): C 178.034 178.034 178.966 -0.932 RESID 109 (L): CA 58.424 58.424 58.668 -0.244 RESID 109 (L): CB 41.377 41.377 41.354 0.023 RESID 109 (L): H 7.919 7.919 8.688 -0.769 RESID 110 (R): N 117.180 117.180 117.646 -0.466 RESID 110 (R): HA 3.651 3.651 3.790 -0.139 RESID 110 (R): C 178.921 178.921 179.102 -0.181 RESID 110 (R): CA 60.916 60.916 59.894 1.022 RESID 110 (R): CB 30.194 30.194 29.819 0.375 RESID 110 (R): H 8.347 8.347 7.795 0.552 RESID 111 (N): N 117.043 117.043 117.933 -0.890 RESID 111 (N): HA 4.418 4.418 4.503 -0.085 RESID 111 (N): C 177.600 177.600 177.433 0.167 RESID 111 (N): CA 56.229 56.229 55.947 0.282 RESID 111 (N): CB 38.131 38.131 38.639 -0.508 RESID 111 (N): H 8.091 8.091 7.814 0.277 RESID 112 (A): N 123.200 123.200 123.645 -0.445 RESID 112 (A): HA 4.265 4.265 4.213 0.052 RESID 112 (A): C 179.976 179.976 179.871 0.105 RESID 112 (A): CA 54.637 54.637 54.918 -0.281 RESID 112 (A): CB 17.311 17.311 18.573 -1.262 RESID 112 (A): H 8.345 8.345 8.400 -0.055 RESID 113 (L): N 117.742 117.742 118.751 -1.009 RESID 113 (L): HA 4.083 4.083 4.120 -0.037 RESID 113 (L): C 177.609 177.609 179.177 -1.568 RESID 113 (L): CA 56.673 56.673 57.569 -0.896 RESID 113 (L): CB 43.640 43.640 40.658 2.982 RESID 113 (L): H 7.964 7.964 8.745 -0.781 RESID 114 (A): N 121.983 121.983 121.624 0.359 RESID 114 (A): HA 4.327 4.327 4.033 0.294 RESID 114 (A): C 179.237 179.237 179.159 0.078 RESID 114 (A): CA 54.112 54.112 54.781 -0.668 RESID 114 (A): CB 18.907 18.907 18.508 0.399 RESID 114 (A): H 8.072 8.072 7.870 0.202 RESID 115 (N): N 115.929 115.929 115.454 0.475 RESID 115 (N): HA 4.526 4.526 4.482 0.044 RESID 115 (N): C 175.964 175.964 176.384 -0.420 RESID 115 (N): CA 54.774 54.774 55.716 -0.942 RESID 115 (N): CB 38.663 38.663 38.504 0.159 RESID 115 (N): H 8.203 8.203 7.968 0.235 RESID 116 (N): N 117.051 117.051 117.212 -0.161 RESID 116 (N): HA 4.482 4.482 4.605 -0.123 RESID 116 (N): C 175.675 175.675 176.369 -0.694 RESID 116 (N): CA 55.278 55.278 53.824 1.454 RESID 116 (N): CB 39.503 39.503 39.806 -0.303 RESID 116 (N): H 7.977 7.977 7.379 0.598 RESID 117 (G): N 105.952 105.952 108.214 -2.262 RESID 117 (G): C 174.365 174.365 174.730 -0.365 RESID 117 (G): CA 46.066 46.066 45.971 0.095 RESID 117 (G): H 8.180 8.180 7.934 0.246 RESID 118 (K): N 118.473 118.473 118.677 -0.204 RESID 118 (K): HA 4.036 4.036 4.180 -0.144 RESID 118 (K): C 175.620 175.620 176.184 -0.564 RESID 118 (K): CA 58.039 58.039 57.174 0.865 RESID 118 (K): CB 32.592 32.592 32.648 -0.056 RESID 118 (K): H 7.721 7.721 7.555 0.166 RESID 119 (F): N 114.490 114.490 117.855 -3.365 RESID 119 (F): HA 5.016 5.016 5.397 -0.381 RESID 119 (F): C 176.477 176.477 174.918 1.559 RESID 119 (F): CA 56.762 56.762 56.474 0.288 RESID 119 (F): CB 42.443 42.443 42.698 -0.255 RESID 119 (F): H 8.252 8.252 7.569 0.683 RESID 120 (T): N 118.873 118.873 117.487 1.386 RESID 120 (T): HA 4.425 4.425 4.725 -0.300 RESID 120 (T): C 173.337 173.337 173.210 0.127 RESID 120 (T): CA 62.038 62.038 61.513 0.525 RESID 120 (T): CB 70.090 70.090 69.898 0.192 RESID 120 (T): H 8.539 8.539 9.026 -0.487 RESID 121 (L): N 126.426 126.426 127.521 -1.095 RESID 121 (L): HA 5.092 5.092 4.638 0.454 RESID 121 (L): C 178.286 178.286 176.840 1.446 RESID 121 (L): CA 54.089 54.089 53.817 0.272 RESID 121 (L): CB 41.860 41.860 42.508 -0.648 RESID 121 (L): H 8.956 8.956 8.526 0.430 RESID 122 (V): N 123.765 123.765 118.515 5.250 RESID 122 (V): HA 3.947 3.947 4.261 -0.314 RESID 122 (V): C 176.891 176.891 174.943 1.948 RESID 122 (V): CA 63.412 63.412 61.214 2.198 RESID 122 (V): CB 32.472 32.472 33.736 -1.264 RESID 122 (V): H 7.932 7.932 7.880 0.052 RESID 123 (S): N 127.276 127.276 117.699 9.577 RESID 123 (S): HA 4.445 4.445 4.577 -0.132 RESID 123 (S): C 174.560 174.560 175.218 -0.658 RESID 123 (S): CA 57.975 57.975 57.489 0.486 RESID 123 (S): CB 65.428 65.428 64.626 0.802 RESID 123 (S): H 9.131 9.131 8.324 0.807 RESID 124 (A): N 124.708 124.708 126.903 -2.195 RESID 124 (A): HA 4.058 4.058 4.139 -0.081 RESID 124 (A): C 180.757 180.757 178.990 1.767 RESID 124 (A): CA 55.379 55.379 54.845 0.534 RESID 124 (A): CB 18.026 18.026 18.387 -0.361 RESID 124 (A): H 9.028 9.028 8.765 0.263 RESID 125 (Q): N 118.359 118.359 117.287 1.072 RESID 125 (Q): HA 4.101 4.101 4.045 0.056 RESID 125 (Q): C 178.419 178.419 176.951 1.468 RESID 125 (Q): CA 59.253 59.253 58.466 0.787 RESID 125 (Q): CB 28.174 28.174 27.898 0.276 RESID 125 (Q): H 8.594 8.594 8.845 -0.251 RESID 126 (Q): N 120.054 120.054 117.433 2.621 RESID 126 (Q): HA 3.983 3.983 4.240 -0.257 RESID 126 (Q): C 179.090 179.090 177.863 1.227 RESID 126 (Q): CA 58.929 58.929 57.895 1.034 RESID 126 (Q): CB 29.084 29.084 29.858 -0.774 RESID 126 (Q): H 7.907 7.907 7.685 0.222 RESID 127 (L): N 119.998 119.998 122.446 -2.448 RESID 127 (L): HA 3.937 3.937 4.156 -0.219 RESID 127 (L): C 177.893 177.893 178.344 -0.451 RESID 127 (L): CA 58.050 58.050 57.885 0.165 RESID 127 (L): CB 41.704 41.704 41.447 0.257 RESID 127 (L): H 8.100 8.100 8.473 -0.373 RESID 128 (S): N 114.373 114.373 114.858 -0.485 RESID 128 (S): C 177.333 177.333 176.756 0.577 RESID 128 (S): CA 62.123 62.123 61.573 0.550 RESID 128 (S): CB 62.821 62.821 63.008 -0.187 RESID 128 (S): H 8.258 8.258 8.179 0.079 RESID 129 (M): N 120.405 120.405 120.369 0.036 RESID 129 (M): HA 4.246 4.246 4.159 0.087 RESID 129 (M): C 178.083 178.083 178.259 -0.176 RESID 129 (M): CA 58.410 58.410 57.897 0.513 RESID 129 (M): CB 32.333 32.333 31.893 0.440 RESID 129 (M): H 7.918 7.918 7.568 0.350 RESID 130 (A): N 122.811 122.811 122.217 0.594 RESID 130 (A): HA 4.113 4.113 3.833 0.280 RESID 130 (A): C 180.056 180.056 179.658 0.398 RESID 130 (A): CA 55.068 55.068 55.413 -0.345 RESID 130 (A): CB 19.307 19.307 17.883 1.424 RESID 130 (A): H 8.023 8.023 8.753 -0.730 RESID 131 (K): N 115.973 115.973 118.200 -2.227 RESID 131 (K): HA 3.710 3.710 3.815 -0.105 RESID 131 (K): C 178.321 178.321 179.316 -0.995 RESID 131 (K): CA 60.930 60.930 60.420 0.510 RESID 131 (K): CB 32.371 32.371 32.060 0.311 RESID 131 (K): H 8.216 8.216 8.052 0.164 RESID 132 (Q): N 118.311 118.311 117.442 0.869 RESID 132 (Q): HA 4.209 4.209 4.257 -0.048 RESID 132 (Q): C 180.031 180.031 178.827 1.204 RESID 132 (Q): CA 59.139 59.139 58.607 0.532 RESID 132 (Q): CB 28.753 28.753 28.580 0.173 RESID 132 (Q): H 7.814 7.814 7.754 0.060 RESID 133 (Q): N 119.817 119.817 117.828 1.989 RESID 133 (Q): HA 4.061 4.061 4.029 0.032 RESID 133 (Q): C 177.492 177.492 178.171 -0.679 RESID 133 (Q): CA 58.553 58.553 58.483 0.070 RESID 133 (Q): CB 28.441 28.441 28.855 -0.414 RESID 133 (Q): H 8.184 8.184 8.309 -0.125 RESID 134 (L): N 118.048 118.048 115.214 2.834 RESID 134 (L): HA 4.387 4.387 4.323 0.064 RESID 134 (L): C 177.011 177.011 177.993 -0.982 RESID 134 (L): CA 54.643 54.643 55.658 -1.015 RESID 134 (L): CB 42.590 42.590 42.655 -0.065 RESID 134 (L): H 7.537 7.537 7.831 -0.294 RESID 135 (G): N 107.930 107.930 105.483 2.447 RESID 135 (G): C 174.507 174.507 174.798 -0.291 RESID 135 (G): CA 46.108 46.108 44.993 1.115 RESID 135 (G): H 7.808 7.808 7.831 -0.023 RESID 136 (L): N 120.357 120.357 121.777 -1.420 RESID 136 (L): HA 4.541 4.541 4.284 0.257 RESID 136 (L): C 176.560 176.560 176.300 0.260 RESID 136 (L): CA 53.594 53.594 55.202 -1.607 RESID 136 (L): CB 42.991 42.991 42.756 0.235 RESID 136 (L): H 8.074 8.074 7.971 0.103 RESID 137 (S): N 118.417 118.417 112.914 5.503 RESID 137 (S): HA 4.730 4.730 4.852 -0.122 RESID 137 (S): C 174.656 174.656 173.356 1.300 RESID 137 (S): CA 56.467 56.467 56.363 0.104 RESID 137 (S): CB 63.455 63.455 64.834 -1.379 RESID 137 (S): H 8.852 8.852 8.518 0.334 RESID 138 (P): HA 4.225 4.225 4.335 -0.110 RESID 138 (P): C 177.560 177.560 177.128 0.432 RESID 138 (P): CA 65.266 65.266 64.788 0.478 RESID 138 (P): CB 32.096 32.096 32.066 0.031 RESID 139 (Q): N 113.852 113.852 115.450 -1.598 RESID 139 (Q): HA 4.273 4.273 4.189 0.084 RESID 139 (Q): C 176.293 176.293 176.646 -0.353 RESID 139 (Q): CA 56.073 56.073 57.964 -1.891 RESID 139 (Q): CB 28.734 28.734 29.297 -0.563 RESID 139 (Q): H 8.024 8.024 7.925 0.099 RESID 140 (D): N 121.584 121.584 119.408 2.176 RESID 140 (D): HA 4.590 4.590 4.410 0.180 RESID 140 (D): C 176.407 176.407 176.714 -0.307 RESID 140 (D): CA 55.012 55.012 55.982 -0.970 RESID 140 (D): CB 41.841 41.841 41.301 0.540 RESID 140 (D): H 7.657 7.657 7.513 0.144 RESID 141 (S): N 117.327 117.327 110.093 7.234 RESID 141 (S): HA 4.581 4.581 3.954 0.627 RESID 141 (S): C 174.638 174.638 175.628 -0.990 RESID 141 (S): CA 57.729 57.729 58.888 -1.159 RESID 141 (S): CB 64.396 64.396 63.063 1.333 RESID 141 (S): H 8.479 8.479 7.447 1.032 RESID 142 (L): N 121.973 121.973 121.538 0.435 RESID 142 (L): HA 4.100 4.100 4.132 -0.032 RESID 142 (L): C 177.284 177.284 178.394 -1.110 RESID 142 (L): CA 55.774 55.774 56.762 -0.988 RESID 142 (L): CB 41.260 41.260 42.104 -0.844 RESID 142 (L): H 9.184 9.184 8.398 0.786 RESID 143 (G): N 105.047 105.047 104.104 0.943 RESID 143 (G): C 174.932 174.932 174.363 0.569 RESID 143 (G): CA 46.219 46.219 46.465 -0.246 RESID 143 (G): H 8.279 8.279 8.500 -0.221 RESID 144 (T): N 113.208 113.208 113.492 -0.284 RESID 144 (T): HA 4.406 4.406 4.622 -0.216 RESID 144 (T): C 174.957 174.957 173.782 1.175 RESID 144 (T): CA 61.005 61.005 60.263 0.743 RESID 144 (T): CB 70.202 70.202 71.335 -1.133 RESID 144 (T): H 7.650 7.650 7.527 0.123 RESID 145 (R): N 125.189 125.189 124.990 0.199 RESID 145 (R): HA 4.021 4.021 4.258 -0.237 RESID 145 (R): C 177.630 177.630 178.469 -0.839 RESID 145 (R): CA 59.676 59.676 59.394 0.282 RESID 145 (R): CB 29.891 29.891 29.578 0.312 RESID 145 (R): H 8.758 8.758 8.964 -0.206 RESID 146 (S): N 112.109 112.109 113.921 -1.812 RESID 146 (S): HA 4.097 4.097 4.279 -0.182 RESID 146 (S): C 177.531 177.531 176.461 1.070 RESID 146 (S): CA 61.516 61.516 62.109 -0.594 RESID 146 (S): CB 62.210 62.210 62.414 -0.204 RESID 146 (S): H 8.443 8.443 8.731 -0.288 RESID 147 (K): N 122.809 122.809 122.763 0.046 RESID 147 (K): HA 4.170 4.170 4.158 0.012 RESID 147 (K): C 177.856 177.856 178.707 -0.851 RESID 147 (K): CA 58.686 58.686 59.145 -0.459 RESID 147 (K): CB 32.413 32.413 32.423 -0.010 RESID 147 (K): H 7.444 7.444 7.839 -0.395 RESID 148 (A): N 121.555 121.555 123.359 -1.804 RESID 148 (A): HA 3.890 3.890 4.001 -0.111 RESID 148 (A): C 179.284 179.284 179.365 -0.081 RESID 148 (A): CA 55.571 55.571 55.311 0.260 RESID 148 (A): CB 19.343 19.343 18.444 0.899 RESID 148 (A): H 8.013 8.013 8.583 -0.570 RESID 149 (I): N 116.550 116.550 119.085 -2.535 RESID 149 (I): HA 3.530 3.530 3.620 -0.090 RESID 149 (I): C 177.584 177.584 178.158 -0.574 RESID 149 (I): CA 65.002 65.002 65.415 -0.413 RESID 149 (I): CB 37.656 37.656 37.860 -0.204 RESID 149 (I): H 8.293 8.293 8.521 -0.228 RESID 150 (G): N 106.997 106.997 108.509 -1.512 RESID 150 (G): C 176.883 176.883 176.078 0.805 RESID 150 (G): CA 47.324 47.324 47.341 -0.017 RESID 150 (G): H 7.680 7.680 8.577 -0.897 RESID 151 (I): N 122.296 122.296 122.570 -0.274 RESID 151 (I): HA 3.540 3.540 3.565 -0.025 RESID 151 (I): C 177.367 177.367 177.821 -0.454 RESID 151 (I): CA 64.875 64.875 64.657 0.218 RESID 151 (I): CB 37.416 37.416 38.030 -0.614 RESID 151 (I): H 8.077 8.077 7.731 0.346 RESID 152 (A): N 120.866 120.866 121.938 -1.072 RESID 152 (A): HA 3.806 3.806 3.893 -0.087 RESID 152 (A): C 179.805 179.805 179.602 0.203 RESID 152 (A): CA 55.189 55.189 55.484 -0.295 RESID 152 (A): CB 19.407 19.407 18.391 1.016 RESID 152 (A): H 8.530 8.530 8.635 -0.105 RESID 153 (R): N 116.459 116.459 115.124 1.335 RESID 153 (R): HA 4.072 4.072 4.179 -0.107 RESID 153 (R): C 179.432 179.432 178.202 1.230 RESID 153 (R): CA 59.251 59.251 58.160 1.091 RESID 153 (R): CB 29.964 29.964 30.472 -0.508 RESID 153 (R): H 8.564 8.564 8.268 0.296 RESID 154 (N): N 119.152 119.152 116.287 2.865 RESID 154 (N): HA 4.440 4.440 4.580 -0.140 RESID 154 (N): C 177.180 177.180 176.243 0.937 RESID 154 (N): CA 56.527 56.527 54.653 1.874 RESID 154 (N): CB 39.322 39.322 38.526 0.796 RESID 154 (N): H 7.674 7.674 7.973 -0.299 RESID 155 (V): N 109.163 109.163 115.820 -6.657 RESID 155 (V): HA 4.450 4.450 4.144 0.306 RESID 155 (V): C 175.169 175.169 175.853 -0.684 RESID 155 (V): CA 60.901 60.901 62.043 -1.142 RESID 155 (V): CB 31.930 31.930 33.146 -1.216 RESID 155 (V): H 7.754 7.754 7.681 0.073 RESID 156 (G): N 109.022 109.022 107.286 1.736 RESID 156 (G): C 174.628 174.628 173.322 1.306 RESID 156 (G): CA 45.937 45.937 45.111 0.826 RESID 156 (G): H 7.590 7.590 7.888 -0.298 RESID 157 (A): N 120.391 120.391 121.376 -0.985 RESID 157 (A): HA 4.118 4.118 4.639 -0.521 RESID 157 (A): C 176.377 176.377 175.703 0.674 RESID 157 (A): CA 51.492 51.492 50.397 1.095 RESID 157 (A): CB 19.781 19.781 21.330 -1.549 RESID 157 (A): H 8.266 8.266 8.093 0.173 RESID 158 (H): N 119.967 119.967 117.780 2.187 RESID 158 (H): HA 4.493 4.493 4.884 -0.391 RESID 158 (H): C 175.363 175.363 175.398 -0.035 RESID 158 (H): CA 56.433 56.433 57.970 -1.537 RESID 158 (H): CB 31.757 31.757 32.061 -0.304 RESID 158 (H): H 8.808 8.808 9.212 -0.404 RESID 159 (Y): N 115.212 115.212 114.991 0.221 RESID 159 (Y): HA 5.720 5.720 4.770 0.950 RESID 159 (Y): C 174.383 174.383 174.461 -0.078 RESID 159 (Y): CA 55.652 55.652 57.633 -1.982 RESID 159 (Y): CB 44.483 44.483 42.597 1.886 RESID 159 (Y): H 7.873 7.873 8.064 -0.191 RESID 160 (V): N 120.870 120.870 118.925 1.945 RESID 160 (V): HA 4.793 4.793 4.796 -0.003 RESID 160 (V): C 173.032 173.032 174.102 -1.070 RESID 160 (V): CA 60.534 60.534 60.786 -0.252 RESID 160 (V): CB 35.619 35.619 36.689 -1.070 RESID 160 (V): H 8.907 8.907 9.036 -0.129 RESID 161 (L): N 127.713 127.713 128.732 -1.019 RESID 161 (L): HA 5.227 5.227 5.006 0.221 RESID 161 (L): C 175.029 175.029 175.042 -0.013 RESID 161 (L): CA 53.214 53.214 53.676 -0.462 RESID 161 (L): CB 45.443 45.443 42.953 2.490 RESID 161 (L): H 8.679 8.679 8.936 -0.257 RESID 162 (Y): N 129.946 129.946 129.365 0.581 RESID 162 (Y): HA 4.859 4.859 4.750 0.109 RESID 162 (Y): C 174.999 174.999 174.714 0.285 RESID 162 (Y): CA 57.483 57.483 59.669 -2.186 RESID 162 (Y): CB 40.900 40.900 38.538 2.362 RESID 162 (Y): H 9.401 9.401 9.683 -0.282 RESID 163 (S): N 116.344 116.344 119.075 -2.731 RESID 163 (S): HA 5.549 5.549 5.409 0.140 RESID 163 (S): C 173.621 173.621 173.513 0.108 RESID 163 (S): CA 58.315 58.315 56.364 1.951 RESID 163 (S): CB 66.774 66.774 64.674 2.100 RESID 163 (S): H 8.765 8.765 9.743 -0.978 RESID 164 (S): N 114.581 114.581 116.160 -1.579 RESID 164 (S): HA 5.174 5.174 4.971 0.203 RESID 164 (S): C 172.210 172.210 172.485 -0.275 RESID 164 (S): CA 56.728 56.728 57.814 -1.086 RESID 164 (S): CB 66.224 66.224 66.217 0.007 RESID 164 (S): H 8.942 8.942 8.102 0.840 RESID 165 (A): N 126.629 126.629 121.978 4.651 RESID 165 (A): HA 5.470 5.470 5.710 -0.240 RESID 165 (A): C 174.550 174.550 176.116 -1.566 RESID 165 (A): CA 49.481 49.481 51.016 -1.535 RESID 165 (A): CB 20.010 20.010 22.225 -2.215 RESID 165 (A): H 8.780 8.780 8.325 0.455 RESID 166 (S): N 117.524 117.524 118.745 -1.221 RESID 166 (S): HA 4.440 4.440 4.827 -0.387 RESID 166 (S): C 172.972 172.972 174.275 -1.303 RESID 166 (S): CA 56.699 56.699 56.509 0.190 RESID 166 (S): CB 66.218 66.218 66.187 0.031 RESID 166 (S): H 9.376 9.376 8.959 0.417 RESID 167 (G): N 108.113 108.113 109.619 -1.506 RESID 167 (G): C 173.509 173.509 173.275 0.234 RESID 167 (G): CA 45.163 45.163 46.147 -0.984 RESID 167 (G): H 8.279 8.279 8.686 -0.407 RESID 168 (N): N 123.082 123.082 118.909 4.173 RESID 168 (N): HA 4.488 4.488 4.946 -0.458 RESID 168 (N): C 177.496 177.496 175.196 2.300 RESID 168 (N): CA 52.716 52.716 51.381 1.335 RESID 168 (N): CB 39.785 39.785 40.891 -1.106 RESID 168 (N): H 8.530 8.530 7.878 0.652 RESID 169 (V): N 125.917 125.917 125.434 0.483 RESID 169 (V): HA 3.681 3.681 3.898 -0.217 RESID 169 (V): C 175.643 175.643 176.743 -1.100 RESID 169 (V): CA 64.759 64.759 65.652 -0.893 RESID 169 (V): CB 31.835 31.835 32.143 -0.308 RESID 169 (V): H 8.959 8.959 8.608 0.351 RESID 170 (N): N 118.750 118.750 116.583 2.167 RESID 170 (N): HA 4.521 4.521 4.303 0.218 RESID 170 (N): C 175.588 175.588 173.569 2.019 RESID 170 (N): CA 54.993 54.993 55.414 -0.421 RESID 170 (N): CB 38.803 38.803 38.825 -0.022 RESID 170 (N): H 8.553 8.553 8.185 0.368 RESID 171 (A): N 120.265 120.265 119.408 0.857 RESID 171 (A): HA 4.722 4.722 4.483 0.239 RESID 171 (A): C 172.344 172.344 174.368 -2.024 RESID 171 (A): CA 51.087 51.087 49.526 1.561 RESID 171 (A): CB 18.119 18.119 19.868 -1.749 RESID 171 (A): H 7.726 7.726 7.186 0.540 RESID 172 (P): HA 4.671 4.671 5.188 -0.517 RESID 172 (P): C 175.260 175.260 176.024 -0.764 RESID 172 (P): CA 63.708 63.708 61.541 2.167 RESID 172 (P): CB 32.842 32.842 33.341 -0.499 RESID 173 (T): N 115.724 115.724 116.781 -1.057 RESID 173 (T): HA 4.610 4.610 4.540 0.070 RESID 173 (T): C 173.912 173.912 173.929 -0.017 RESID 173 (T): CA 61.959 61.959 63.574 -1.615 RESID 173 (T): CB 70.177 70.177 68.965 1.212 RESID 173 (T): H 8.795 8.795 9.029 -0.234 RESID 174 (L): N 129.818 129.818 130.862 -1.044 RESID 174 (L): HA 5.173 5.173 5.305 -0.132 RESID 174 (L): C 174.373 174.373 175.605 -1.232 RESID 174 (L): CA 53.342 53.342 54.033 -0.691 RESID 174 (L): CB 44.696 44.696 42.548 2.148 RESID 174 (L): H 9.348 9.348 9.278 0.070 RESID 175 (Q): N 124.824 124.824 128.091 -3.267 RESID 175 (Q): HA 5.249 5.249 4.690 0.559 RESID 175 (Q): C 175.058 175.058 174.996 0.062 RESID 175 (Q): CA 54.216 54.216 55.677 -1.461 RESID 175 (Q): CB 32.040 32.040 29.246 2.794 RESID 175 (Q): H 9.125 9.125 8.975 0.150 RESID 176 (M): N 121.856 121.856 123.118 -1.262 RESID 176 (M): HA 5.566 5.566 5.667 -0.101 RESID 176 (M): C 175.098 175.098 175.525 -0.427 RESID 176 (M): CA 54.701 54.701 54.081 0.619 RESID 176 (M): CB 38.939 38.939 37.572 1.367 RESID 176 (M): H 8.568 8.568 8.863 -0.295 RESID 177 (Q): N 118.183 118.183 120.398 -2.215 RESID 177 (Q): HA 5.036 5.036 4.652 0.384 RESID 177 (Q): C 173.115 173.115 173.341 -0.226 RESID 177 (Q): CA 55.541 55.541 56.119 -0.578 RESID 177 (Q): CB 33.539 33.539 32.654 0.885 RESID 177 (Q): H 9.143 9.143 9.071 0.072 RESID 178 (L): N 125.893 125.893 129.905 -4.012 RESID 178 (L): HA 5.226 5.226 5.371 -0.145 RESID 178 (L): C 173.835 173.835 174.883 -1.048 RESID 178 (L): CA 53.629 53.629 53.913 -0.283 RESID 178 (L): CB 45.966 45.966 44.250 1.716 RESID 178 (L): H 9.370 9.370 9.577 -0.207 RESID 179 (M): N 128.662 128.662 126.830 1.832 RESID 179 (M): HA 5.302 5.302 5.303 -0.001 RESID 179 (M): C 175.640 175.640 174.725 0.915 RESID 179 (M): CA 54.025 54.025 54.360 -0.335 RESID 179 (M): CB 37.724 37.724 34.756 2.968 RESID 179 (M): H 9.795 9.795 8.638 1.157 RESID 180 (L): N 129.401 129.401 127.779 1.622 RESID 180 (L): HA 4.597 4.597 4.085 0.512 RESID 180 (L): C 176.629 176.629 176.328 0.301 RESID 180 (L): CA 54.600 54.600 55.407 -0.807 RESID 180 (L): CB 43.561 43.561 42.030 1.531 RESID 180 (L): H 9.019 9.019 9.115 -0.096 RESID 181 (V): N 130.670 130.670 126.232 4.438 RESID 181 (V): HA 3.304 3.304 3.912 -0.608 RESID 181 (V): C 176.273 176.273 176.770 -0.497 RESID 181 (V): CA 66.944 66.944 64.296 2.648 RESID 181 (V): CB 31.684 31.684 32.201 -0.517 RESID 181 (V): H 7.959 7.959 8.111 -0.152 RESID 182 (Q): N 115.912 115.912 118.329 -2.417 RESID 182 (Q): HA 3.982 3.982 4.014 -0.032 RESID 182 (Q): C 176.209 176.209 176.859 -0.650 RESID 182 (Q): CA 58.952 58.952 58.217 0.735 RESID 182 (Q): CB 29.156 29.156 28.694 0.462 RESID 182 (Q): H 8.373 8.373 8.025 0.348 RESID 183 (T): N 100.063 100.063 105.223 -5.160 RESID 183 (T): HA 4.585 4.585 4.407 0.178 RESID 183 (T): C 176.095 176.095 175.206 0.889 RESID 183 (T): CA 60.321 60.321 61.870 -1.550 RESID 183 (T): CB 71.074 71.074 70.612 0.462 RESID 183 (T): H 6.533 6.533 7.320 -0.787 RESID 184 (G): N 111.971 111.971 113.180 -1.209 RESID 184 (G): C 173.110 173.110 173.327 -0.217 RESID 184 (G): CA 45.914 45.914 45.274 0.640 RESID 184 (G): H 8.490 8.490 8.224 0.266 RESID 185 (E): N 118.233 118.233 118.468 -0.235 RESID 185 (E): HA 4.320 4.320 4.665 -0.345 RESID 185 (E): C 175.662 175.662 175.432 0.230 RESID 185 (E): CA 55.482 55.482 54.050 1.432 RESID 185 (E): CB 31.430 31.430 32.072 -0.642 RESID 185 (E): H 7.600 7.600 7.665 -0.065 RESID 186 (I): N 123.086 123.086 122.849 0.237 RESID 186 (I): HA 4.561 4.561 4.454 0.107 RESID 186 (I): C 177.050 177.050 176.779 0.271 RESID 186 (I): CA 59.694 59.694 60.236 -0.542 RESID 186 (I): CB 35.584 35.584 36.938 -1.354 RESID 186 (I): H 8.821 8.821 8.722 0.099 RESID 187 (I): N 123.581 123.581 123.585 -0.004 RESID 187 (I): HA 4.559 4.559 4.557 0.002 RESID 187 (I): C 175.495 175.495 174.536 0.959 RESID 187 (I): CA 60.955 60.955 61.846 -0.891 RESID 187 (I): CB 39.334 39.334 40.100 -0.766 RESID 187 (I): H 8.785 8.785 9.075 -0.290 RESID 188 (W): N 121.352 121.352 120.388 0.964 RESID 188 (W): HA 4.532 4.532 5.001 -0.469 RESID 188 (W): C 173.125 173.125 173.845 -0.720 RESID 188 (W): CA 59.075 59.075 57.451 1.624 RESID 188 (W): CB 31.348 31.348 33.174 -1.826 RESID 188 (W): H 7.691 7.691 7.844 -0.153 RESID 189 (S): N 121.263 121.263 117.199 4.064 RESID 189 (S): HA 4.536 4.536 3.889 0.647 RESID 189 (S): C 171.152 171.152 171.855 -0.703 RESID 189 (S): CA 56.768 56.768 55.955 0.814 RESID 189 (S): CB 65.792 65.792 66.279 -0.487 RESID 189 (S): H 6.981 6.981 7.494 -0.513 RESID 190 (G): N 107.507 107.507 106.022 1.485 RESID 190 (G): C 171.156 171.156 171.970 -0.814 RESID 190 (G): CA 45.040 45.040 45.099 -0.058 RESID 190 (G): H 7.815 7.815 8.295 -0.480 RESID 191 (K): N 119.422 119.422 118.225 1.197 RESID 191 (K): HA 5.649 5.649 5.527 0.122 RESID 191 (K): C 175.758 175.758 175.076 0.682 RESID 191 (K): CA 54.875 54.875 55.169 -0.294 RESID 191 (K): CB 36.761 36.761 36.270 0.491 RESID 191 (K): H 8.293 8.293 8.315 -0.022 RESID 192 (G): N 110.603 110.603 107.853 2.750 RESID 192 (G): C 171.192 171.192 173.123 -1.931 RESID 192 (G): CA 45.379 45.379 45.231 0.148 RESID 192 (G): H 8.914 8.914 8.607 0.307 RESID 193 (A): N 125.444 125.444 129.243 -3.799 RESID 193 (A): HA 4.685 4.685 4.974 -0.289 RESID 193 (A): C 176.861 176.861 177.649 -0.788 RESID 193 (A): CA 52.205 52.205 51.741 0.464 RESID 193 (A): CB 20.243 20.243 18.860 1.383 RESID 193 (A): H 8.360 8.360 8.361 -0.001 RESID 194 (V): N 122.659 122.659 122.664 -0.005 RESID 194 (V): HA 4.220 4.220 4.234 -0.014 RESID 194 (V): C 175.385 175.385 174.500 0.885 RESID 194 (V): CA 61.252 61.252 60.296 0.956 RESID 194 (V): CB 32.846 32.846 34.278 -1.432 RESID 194 (V): H 8.279 8.279 8.753 -0.474 RESID 195 (S): N 122.496 122.496 117.198 5.298 RESID 195 (S): HA 4.769 4.769 4.487 0.282 RESID 195 (S): C 174.298 174.298 173.089 1.209 RESID 195 (S): CA 57.364 57.364 56.285 1.079 RESID 195 (S): CB 64.988 64.988 64.741 0.247 RESID 195 (S): H 9.140 9.140 7.822 1.318 RESID 196 (Q): N 122.315 122.315 120.480 1.835 RESID 196 (Q): HA 4.530 4.530 4.080 0.450 RESID 196 (Q): C 175.370 175.370 174.889 0.481 RESID 196 (Q): CA 56.084 56.084 54.558 1.526 RESID 196 (Q): CB 30.901 30.901 30.390 0.511 RESID 196 (Q): H 8.700 8.700 8.344 0.356 N HA C CA CB H RESID 4 (M): 3.976 0.139 -0.933 -1.186 0.944 -0.168 RESID 5 (V): 1.182 0.339 1.393 0.182 0.876 -0.312 RESID 6 (G): 2.871 ----- 0.055 -0.369 ----- 0.541 RESID 7 (Q): 0.769 ----- 0.080 0.616 0.966 -0.223 RESID 8 (R): 2.460 0.311 1.035 -0.877 1.263 0.151 RESID 9 (E): 7.253 ----- -1.116 -2.444 1.164 -0.245 RESID 12 (P): ----- 0.084 1.075 -0.427 -0.100 ----- RESID 13 (V): -1.779 -0.328 0.572 2.292 -1.609 0.199 RESID 14 (E): 2.876 0.125 -0.066 -1.160 1.074 -0.117 RESID 15 (E): ----- -0.162 0.784 0.934 0.583 ----- RESID 16 (V): 1.123 -0.292 0.309 0.515 -0.456 -0.260 RESID 17 (K): -2.062 -0.098 -0.673 -0.293 0.013 -0.118 RESID 23 (P): ----- 0.031 0.933 -0.312 -0.226 ----- RESID 24 (A): -3.430 -0.343 0.520 0.371 -1.688 0.152 RESID 25 (E): -4.974 -0.018 -0.873 -0.466 -0.814 -0.406 RESID 29 (P): ----- -0.076 ----- -0.730 1.548 ----- RESID 30 (V): 2.071 ----- ----- 0.374 -1.374 0.606 RESID 31 (P): ----- ----- 0.822 ----- ----- ----- RESID 32 (T): 0.016 -0.124 0.100 0.612 -0.496 0.028 RESID 33 (V): 2.286 ----- -0.165 -2.274 1.502 -0.356 RESID 34 (P): ----- -0.040 0.671 0.390 -0.199 ----- RESID 35 (S): -0.489 -0.029 -0.443 -0.668 0.316 -0.004 RESID 36 (V): -5.643 ----- -0.054 -0.047 -0.271 -0.358 RESID 37 (P): ----- 0.043 0.002 -0.954 0.045 ----- RESID 38 (T): 1.554 -0.252 0.746 0.152 0.443 0.205 RESID 39 (I): -2.155 0.307 -0.577 -0.728 1.006 -0.236 RESID 43 (P): ----- 0.072 0.677 -0.308 0.343 ----- RESID 44 (G): -2.262 ----- -0.523 0.563 ----- -0.112 RESID 45 (P): ----- -0.110 0.342 -0.088 -0.164 ----- RESID 46 (I): -1.950 -0.002 -0.006 -0.533 0.361 0.027 RESID 47 (E): 4.133 0.200 0.443 -0.597 0.770 -0.109 RESID 48 (H): 1.205 -0.232 -0.624 -0.261 -2.165 0.500 RESID 49 (E): 0.955 -0.153 1.161 -0.387 -1.144 -0.190 RESID 50 (D): -2.257 -0.275 0.148 -0.356 -0.107 -0.022 RESID 51 (Q): 1.469 ----- 0.382 0.199 0.487 -0.242 RESID 52 (T): 1.926 0.052 -0.220 -0.445 0.214 0.605 RESID 53 (A): -0.094 0.025 -0.577 -0.491 -0.891 -0.209 RESID 57 (P): ----- -0.152 0.313 0.533 -0.498 ----- RESID 58 (H): 1.211 -0.191 -1.295 -0.556 -2.855 0.014 RESID 59 (I): 3.238 -0.244 -0.913 -0.164 -0.121 -0.280 RESID 60 (R): 2.422 -0.181 -0.638 -1.117 0.304 -0.226 RESID 61 (H): 2.309 -0.071 0.085 -0.843 -2.106 -0.007 RESID 62 (Y): -1.700 -0.037 1.030 2.193 -2.131 -0.306 RESID 63 (D): -1.116 0.480 1.071 -1.514 -0.734 0.448 RESID 64 (W): -1.073 0.151 0.941 -0.545 0.549 -0.664 RESID 65 (N): 0.393 -0.232 -0.539 1.502 1.534 0.431 RESID 66 (G): 0.443 ----- 1.258 1.389 ----- 0.579 RESID 67 (A): -4.057 0.149 0.479 -0.014 0.649 -0.585 RESID 68 (M): -3.889 -0.026 -0.699 -0.226 0.517 -0.068 RESID 69 (Q): -0.012 -0.052 -0.500 0.717 -0.945 0.733 RESID 70 (P): ----- 0.081 0.980 -0.076 -0.133 ----- RESID 71 (M): -1.131 -0.253 -1.063 0.607 1.047 -1.240 RESID 72 (V): -2.223 -0.204 -1.411 0.760 1.061 -0.595 RESID 73 (S): -2.018 -0.082 1.332 0.327 -0.358 -0.612 RESID 74 (K): 2.178 -0.212 -0.622 0.652 -0.320 0.138 RESID 75 (M): 2.659 -0.573 -0.213 0.893 0.775 -0.233 RESID 76 (L): -2.827 -0.534 0.100 1.761 -0.138 0.095 RESID 77 (G): -2.475 ----- 0.311 0.006 ----- -0.253 RESID 78 (A): 0.678 -0.158 1.248 0.827 -1.930 0.159 RESID 79 (D): 0.563 -0.253 1.206 0.106 -0.416 -0.188 RESID 80 (G): -0.527 ----- 0.792 0.478 ----- 0.371 RESID 81 (V): 1.558 -0.891 0.841 2.553 -1.471 0.085 RESID 82 (T): 2.369 -0.145 1.087 -0.217 -1.533 -0.025 RESID 83 (A): 3.514 0.174 -0.599 -0.092 -0.261 0.150 RESID 84 (G): -0.900 ----- 0.453 0.525 ----- -0.328 RESID 85 (S): -0.245 0.366 -1.502 1.730 0.040 0.078 RESID 86 (V): -0.790 0.488 1.680 1.386 0.417 1.231 RESID 87 (L): -0.475 0.277 -0.379 0.812 4.667 0.218 RESID 88 (L): -1.413 0.100 -1.802 0.192 2.530 0.209 RESID 89 (V): 6.126 -0.008 -0.179 0.688 -0.053 0.929 RESID 90 (D): -1.062 0.150 -0.663 -0.238 0.309 -0.584 RESID 91 (S): -2.699 0.064 -0.686 -1.022 0.473 -0.493 RESID 92 (V): -2.342 -0.041 0.066 -0.485 0.383 -0.938 RESID 93 (N): 4.037 -0.071 0.406 0.413 -0.568 -0.077 RESID 94 (N): 2.849 -0.074 -0.802 0.691 -0.388 0.249 RESID 95 (R): 4.434 0.052 0.200 -0.828 -1.653 0.336 RESID 96 (T): -4.973 0.731 -0.651 -0.660 1.851 0.291 RESID 97 (N): -3.443 0.110 0.631 -0.244 -1.425 -0.470 RESID 98 (G): 1.704 ----- -0.188 0.439 ----- 0.762 RESID 99 (S): 0.162 -1.032 -0.518 1.452 -1.402 0.180 RESID 100 (L): 3.276 -0.283 -0.855 0.988 0.063 -0.880 RESID 101 (N): 1.412 0.308 0.213 -0.352 -1.159 0.324 RESID 102 (A): 3.567 -0.084 0.931 -0.245 -0.501 0.401 RESID 103 (A): 4.502 0.175 1.286 1.268 -0.826 0.326 RESID 104 (E): -0.704 0.088 1.520 -0.253 0.816 -0.154 RESID 105 (A): 1.888 -0.566 -1.327 0.562 -1.394 -0.472 RESID 106 (T): -0.024 -0.318 -0.576 0.224 0.561 -0.063 RESID 107 (E): -0.366 0.004 -0.136 -0.327 -0.043 0.217 RESID 108 (T): -1.045 -0.190 -0.374 1.220 -0.314 -0.069 RESID 109 (L): 2.799 0.164 -0.932 -0.244 0.023 -0.769 RESID 110 (R): -0.466 -0.139 -0.181 1.022 0.375 0.552 RESID 111 (N): -0.890 -0.085 0.167 0.282 -0.508 0.277 RESID 112 (A): -0.445 0.052 0.105 -0.281 -1.262 -0.055 RESID 113 (L): -1.009 -0.037 -1.568 -0.896 2.982 -0.781 RESID 114 (A): 0.359 0.294 0.078 -0.668 0.399 0.202 RESID 115 (N): 0.475 0.044 -0.420 -0.942 0.159 0.235 RESID 116 (N): -0.161 -0.123 -0.694 1.454 -0.303 0.598 RESID 117 (G): -2.262 ----- -0.365 0.095 ----- 0.246 RESID 118 (K): -0.204 -0.144 -0.564 0.865 -0.056 0.166 RESID 119 (F): -3.365 -0.381 1.559 0.288 -0.255 0.683 RESID 120 (T): 1.386 -0.300 0.127 0.525 0.192 -0.487 RESID 121 (L): -1.095 0.454 1.446 0.272 -0.648 0.430 RESID 122 (V): 5.250 -0.314 1.948 2.198 -1.264 0.052 RESID 123 (S): 9.577 -0.132 -0.658 0.486 0.802 0.807 RESID 124 (A): -2.195 -0.081 1.767 0.534 -0.361 0.263 RESID 125 (Q): 1.072 0.056 1.468 0.787 0.276 -0.251 RESID 126 (Q): 2.621 -0.257 1.227 1.034 -0.774 0.222 RESID 127 (L): -2.448 -0.219 -0.451 0.165 0.257 -0.373 RESID 128 (S): -0.485 ----- 0.577 0.550 -0.187 0.079 RESID 129 (M): 0.036 0.087 -0.176 0.513 0.440 0.350 RESID 130 (A): 0.594 0.280 0.398 -0.345 1.424 -0.730 RESID 131 (K): -2.227 -0.105 -0.995 0.510 0.311 0.164 RESID 132 (Q): 0.869 -0.048 1.204 0.532 0.173 0.060 RESID 133 (Q): 1.989 0.032 -0.679 0.070 -0.414 -0.125 RESID 134 (L): 2.834 0.064 -0.982 -1.015 -0.065 -0.294 RESID 135 (G): 2.447 ----- -0.291 1.115 ----- -0.023 RESID 136 (L): -1.420 0.257 0.260 -1.607 0.235 0.103 RESID 137 (S): 5.503 -0.122 1.300 0.104 -1.379 0.334 RESID 138 (P): ----- -0.110 0.432 0.478 0.031 ----- RESID 139 (Q): -1.598 0.084 -0.353 -1.891 -0.563 0.099 RESID 140 (D): 2.176 0.180 -0.307 -0.970 0.540 0.144 RESID 141 (S): 7.234 0.627 -0.990 -1.159 1.333 1.032 RESID 142 (L): 0.435 -0.032 -1.110 -0.988 -0.844 0.786 RESID 143 (G): 0.943 ----- 0.569 -0.246 ----- -0.221 RESID 144 (T): -0.284 -0.216 1.175 0.743 -1.133 0.123 RESID 145 (R): 0.199 -0.237 -0.839 0.282 0.312 -0.206 RESID 146 (S): -1.812 -0.182 1.070 -0.594 -0.204 -0.288 RESID 147 (K): 0.046 0.012 -0.851 -0.459 -0.010 -0.395 RESID 148 (A): -1.804 -0.111 -0.081 0.260 0.899 -0.570 RESID 149 (I): -2.535 -0.090 -0.574 -0.413 -0.204 -0.228 RESID 150 (G): -1.512 ----- 0.805 -0.017 ----- -0.897 RESID 151 (I): -0.274 -0.025 -0.454 0.218 -0.614 0.346 RESID 152 (A): -1.072 -0.087 0.203 -0.295 1.016 -0.105 RESID 153 (R): 1.335 -0.107 1.230 1.091 -0.508 0.296 RESID 154 (N): 2.865 -0.140 0.937 1.874 0.796 -0.299 RESID 155 (V): -6.657 0.306 -0.684 -1.142 -1.216 0.073 RESID 156 (G): 1.736 ----- 1.306 0.826 ----- -0.298 RESID 157 (A): -0.985 -0.521 0.674 1.095 -1.549 0.173 RESID 158 (H): 2.187 -0.391 -0.035 -1.537 -0.304 -0.404 RESID 159 (Y): 0.221 0.950 -0.078 -1.982 1.886 -0.191 RESID 160 (V): 1.945 -0.003 -1.070 -0.252 -1.070 -0.129 RESID 161 (L): -1.019 0.221 -0.013 -0.462 2.490 -0.257 RESID 162 (Y): 0.581 0.109 0.285 -2.186 2.362 -0.282 RESID 163 (S): -2.731 0.140 0.108 1.951 2.100 -0.978 RESID 164 (S): -1.579 0.203 -0.275 -1.086 0.007 0.840 RESID 165 (A): 4.651 -0.240 -1.566 -1.535 -2.215 0.455 RESID 166 (S): -1.221 -0.387 -1.303 0.190 0.031 0.417 RESID 167 (G): -1.506 ----- 0.234 -0.984 ----- -0.407 RESID 168 (N): 4.173 -0.458 2.300 1.335 -1.106 0.652 RESID 169 (V): 0.483 -0.217 -1.100 -0.893 -0.308 0.351 RESID 170 (N): 2.167 0.218 2.019 -0.421 -0.022 0.368 RESID 171 (A): 0.857 0.239 -2.024 1.561 -1.749 0.540 RESID 172 (P): ----- -0.517 -0.764 2.167 -0.499 ----- RESID 173 (T): -1.057 0.070 -0.017 -1.615 1.212 -0.234 RESID 174 (L): -1.044 -0.132 -1.232 -0.691 2.148 0.070 RESID 175 (Q): -3.267 0.559 0.062 -1.461 2.794 0.150 RESID 176 (M): -1.262 -0.101 -0.427 0.619 1.367 -0.295 RESID 177 (Q): -2.215 0.384 -0.226 -0.578 0.885 0.072 RESID 178 (L): -4.012 -0.145 -1.048 -0.283 1.716 -0.207 RESID 179 (M): 1.832 -0.001 0.915 -0.335 2.968 1.157 RESID 180 (L): 1.622 0.512 0.301 -0.807 1.531 -0.096 RESID 181 (V): 4.438 -0.608 -0.497 2.648 -0.517 -0.152 RESID 182 (Q): -2.417 -0.032 -0.650 0.735 0.462 0.348 RESID 183 (T): -5.160 0.178 0.889 -1.550 0.462 -0.787 RESID 184 (G): -1.209 ----- -0.217 0.640 ----- 0.266 RESID 185 (E): -0.235 -0.345 0.230 1.432 -0.642 -0.065 RESID 186 (I): 0.237 0.107 0.271 -0.542 -1.354 0.099 RESID 187 (I): -0.004 0.002 0.959 -0.891 -0.766 -0.290 RESID 188 (W): 0.964 -0.469 -0.720 1.624 -1.826 -0.153 RESID 189 (S): 4.064 0.647 -0.703 0.814 -0.487 -0.513 RESID 190 (G): 1.485 ----- -0.814 -0.058 ----- -0.480 RESID 191 (K): 1.197 0.122 0.682 -0.294 0.491 -0.022 RESID 192 (G): 2.750 ----- -1.931 0.148 ----- 0.307 RESID 193 (A): -3.799 -0.289 -0.788 0.464 1.383 -0.001 RESID 194 (V): -0.005 -0.014 0.885 0.956 -1.432 -0.474 RESID 195 (S): 5.298 0.282 1.209 1.079 0.247 1.318 RESID 196 (Q): 1.835 0.450 0.481 1.526 0.511 0.356 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 164 Average Difference: -0.316 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 186 Average Difference: 0.007 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 176 Average Difference: -0.036 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 177 Average Difference: -0.083 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 161 Average Difference: -0.024 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 164 Average Difference: -0.008 +/- 0.437 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.366 0.308 RESID 3 (H): C 173.984 173.984 173.380 0.604 RESID 3 (H): CA 55.399 55.399 57.556 -2.158 RESID 3 (H): CB 29.078 29.078 29.767 -0.689 RESID 4 (M): N 122.806 122.806 120.683 2.123 RESID 4 (M): HA 4.485 4.485 4.233 0.252 RESID 4 (M): C 175.849 175.849 174.721 1.128 RESID 4 (M): CA 55.353 55.353 56.958 -1.605 RESID 4 (M): CB 33.158 33.158 31.906 1.252 RESID 4 (M): H 8.424 8.424 8.628 -0.204 RESID 5 (V): N 122.038 122.038 117.556 4.482 RESID 5 (V): HA 4.075 4.075 4.215 -0.140 RESID 5 (V): C 176.576 176.576 177.137 -0.561 RESID 5 (V): CA 62.630 62.630 63.742 -1.112 RESID 5 (V): CB 32.769 32.769 32.571 0.199 RESID 5 (V): H 8.226 8.226 7.698 0.528 RESID 6 (G): N 112.836 112.836 109.124 3.712 RESID 6 (G): C 173.893 173.893 174.780 -0.887 RESID 6 (G): CA 45.246 45.246 45.786 -0.540 RESID 6 (G): H 8.502 8.502 8.201 0.301 RESID 7 (Q): N 119.793 119.793 119.270 0.523 RESID 7 (Q): C 175.757 175.757 175.555 0.202 RESID 7 (Q): CA 55.645 55.645 55.129 0.516 RESID 7 (Q): CB 29.790 29.790 29.381 0.409 RESID 7 (Q): H 8.116 8.116 7.775 0.341 RESID 8 (R): N 122.587 122.587 118.239 4.348 RESID 8 (R): HA 4.313 4.313 4.222 0.091 RESID 8 (R): C 175.932 175.932 174.985 0.947 RESID 8 (R): CA 56.069 56.069 56.795 -0.726 RESID 8 (R): CB 30.942 30.942 29.939 1.004 RESID 8 (R): H 8.398 8.398 8.439 -0.041 RESID 9 (E): N 123.302 123.302 121.029 2.273 RESID 9 (E): C 174.195 174.195 174.587 -0.392 RESID 9 (E): CA 54.026 54.026 54.591 -0.565 RESID 9 (E): CB 29.231 29.231 30.006 -0.775 RESID 9 (E): H 8.391 8.391 8.310 0.081 RESID 12 (P): HA 4.419 4.419 4.677 -0.258 RESID 12 (P): C 176.901 176.901 175.956 0.945 RESID 12 (P): CA 63.035 63.035 63.487 -0.452 RESID 12 (P): CB 32.013 32.013 32.812 -0.798 RESID 13 (V): N 120.126 120.126 118.599 1.527 RESID 13 (V): HA 4.045 4.045 4.584 -0.539 RESID 13 (V): C 176.109 176.109 174.909 1.200 RESID 13 (V): CA 62.376 62.376 60.610 1.766 RESID 13 (V): CB 32.756 32.756 34.749 -1.993 RESID 13 (V): H 8.122 8.122 7.899 0.223 RESID 14 (E): N 124.120 124.120 122.068 2.052 RESID 14 (E): HA 4.318 4.318 4.477 -0.159 RESID 14 (E): C 175.866 175.866 176.379 -0.513 RESID 14 (E): CA 55.975 55.975 56.906 -0.931 RESID 14 (E): CB 29.928 29.928 30.414 -0.486 RESID 14 (E): H 8.363 8.363 8.791 -0.428 RESID 15 (E): HA 4.306 4.306 4.569 -0.263 RESID 15 (E): C 175.899 175.899 175.855 0.044 RESID 15 (E): CA 56.101 56.101 55.531 0.570 RESID 15 (E): CB 29.999 29.999 28.913 1.086 RESID 16 (V): N 122.468 122.468 123.242 -0.774 RESID 16 (V): HA 4.057 4.057 4.062 -0.005 RESID 16 (V): C 175.740 175.740 175.722 0.018 RESID 16 (V): CA 62.320 62.320 62.812 -0.492 RESID 16 (V): CB 32.687 32.687 32.126 0.561 RESID 16 (V): H 8.176 8.176 8.280 -0.104 RESID 17 (K): N 126.968 126.968 129.698 -2.730 RESID 17 (K): HA 4.597 4.597 4.693 -0.096 RESID 17 (K): C 174.199 174.199 174.195 0.004 RESID 17 (K): CA 53.895 53.895 53.419 0.476 RESID 17 (K): CB 32.620 32.620 33.243 -0.623 RESID 17 (K): H 8.369 8.369 8.367 0.002 RESID 23 (P): HA 4.382 4.382 4.420 -0.038 RESID 23 (P): C 176.407 176.407 175.971 0.436 RESID 23 (P): CA 63.038 63.038 62.872 0.166 RESID 23 (P): CB 32.117 32.117 32.432 -0.315 RESID 24 (A): N 124.440 124.440 126.640 -2.200 RESID 24 (A): HA 4.278 4.278 4.627 -0.349 RESID 24 (A): C 177.471 177.471 176.453 1.018 RESID 24 (A): CA 52.324 52.324 51.758 0.567 RESID 24 (A): CB 19.340 19.340 19.286 0.054 RESID 24 (A): H 8.345 8.345 8.488 -0.143 RESID 25 (E): N 120.662 120.662 122.939 -2.277 RESID 25 (E): HA 4.612 4.612 4.532 0.080 RESID 25 (E): C 174.313 174.313 174.480 -0.167 RESID 25 (E): CA 53.742 53.742 54.369 -0.627 RESID 25 (E): CB 29.088 29.088 29.929 -0.841 RESID 25 (E): H 8.219 8.219 8.680 -0.461 RESID 29 (P): HA 4.419 4.419 4.685 -0.266 RESID 29 (P): CA 62.995 62.995 62.483 0.513 RESID 29 (P): CB 32.062 32.062 32.217 -0.155 RESID 30 (V): N 121.551 121.551 116.920 4.631 RESID 30 (V): CA 59.806 59.806 61.376 -1.570 RESID 30 (V): CB 32.511 32.511 31.353 1.158 RESID 30 (V): H 8.161 8.161 8.085 0.076 RESID 31 (P): C 176.894 176.894 176.608 0.286 RESID 32 (T): N 115.226 115.226 112.998 2.228 RESID 32 (T): HA 4.276 4.276 4.482 -0.206 RESID 32 (T): C 174.345 174.345 173.702 0.643 RESID 32 (T): CA 61.925 61.925 61.118 0.807 RESID 32 (T): CB 69.930 69.930 70.047 -0.117 RESID 32 (T): H 8.184 8.184 7.563 0.621 RESID 33 (V): N 123.624 123.624 124.071 -0.447 RESID 33 (V): C 174.291 174.291 174.057 0.234 RESID 33 (V): CA 59.600 59.600 59.708 -0.108 RESID 33 (V): CB 32.697 32.697 33.630 -0.934 RESID 33 (V): H 8.097 8.097 8.391 -0.294 RESID 34 (P): HA 4.425 4.425 4.630 -0.205 RESID 34 (P): C 176.745 176.745 175.876 0.869 RESID 34 (P): CA 63.203 63.203 62.838 0.365 RESID 34 (P): CB 32.217 32.217 32.145 0.072 RESID 35 (S): N 116.407 116.407 115.527 0.880 RESID 35 (S): HA 4.427 4.427 4.198 0.229 RESID 35 (S): C 174.178 174.178 174.089 0.089 RESID 35 (S): CA 58.196 58.196 58.997 -0.801 RESID 35 (S): CB 63.911 63.911 62.651 1.260 RESID 35 (S): H 8.316 8.316 8.640 -0.324 RESID 36 (V): N 122.591 122.591 122.974 -0.383 RESID 36 (V): C 174.385 174.385 174.912 -0.527 RESID 36 (V): CA 59.656 59.656 62.637 -2.981 RESID 36 (V): CB 32.719 32.719 31.768 0.951 RESID 36 (V): H 8.047 8.047 8.167 -0.120 RESID 37 (P): HA 4.421 4.421 4.514 -0.093 RESID 37 (P): C 176.894 176.894 176.370 0.524 RESID 37 (P): CA 63.203 63.203 62.613 0.590 RESID 37 (P): CB 32.217 32.217 31.844 0.373 RESID 38 (T): N 115.193 115.193 116.713 -1.520 RESID 38 (T): HA 4.273 4.273 4.216 0.057 RESID 38 (T): C 174.267 174.267 174.926 -0.659 RESID 38 (T): CA 61.924 61.924 62.812 -0.888 RESID 38 (T): CB 69.928 69.928 68.933 0.995 RESID 38 (T): H 8.185 8.185 8.093 0.092 RESID 39 (I): N 124.643 124.643 126.136 -1.493 RESID 39 (I): HA 4.488 4.488 4.283 0.205 RESID 39 (I): C 174.378 174.378 175.608 -1.230 RESID 39 (I): CA 58.549 58.549 59.533 -0.984 RESID 39 (I): CB 38.787 38.787 37.720 1.067 RESID 39 (I): H 8.105 8.105 8.317 -0.212 RESID 43 (P): HA 4.436 4.436 4.524 -0.088 RESID 43 (P): C 177.013 177.013 176.291 0.722 RESID 43 (P): CA 63.271 63.271 63.121 0.150 RESID 43 (P): CB 32.178 32.178 32.453 -0.275 RESID 44 (G): N 109.111 109.111 109.064 0.047 RESID 44 (G): C 171.702 171.702 171.902 -0.200 RESID 44 (G): CA 44.517 44.517 44.869 -0.352 RESID 44 (G): H 8.193 8.193 8.152 0.041 RESID 45 (P): HA 4.424 4.424 4.668 -0.244 RESID 45 (P): C 176.988 176.988 176.538 0.450 RESID 45 (P): CA 63.072 63.072 62.989 0.083 RESID 45 (P): CB 32.063 32.063 32.198 -0.135 RESID 46 (I): N 120.850 120.850 123.057 -2.207 RESID 46 (I): HA 4.097 4.097 4.054 0.043 RESID 46 (I): C 176.217 176.217 176.244 -0.027 RESID 46 (I): CA 61.129 61.129 61.690 -0.560 RESID 46 (I): CB 38.700 38.700 38.298 0.402 RESID 46 (I): H 8.165 8.165 8.200 -0.035 RESID 47 (E): N 124.520 124.520 120.664 3.856 RESID 47 (E): HA 4.288 4.288 4.069 0.219 RESID 47 (E): C 175.841 175.841 175.921 -0.080 RESID 47 (E): CA 56.080 56.080 56.728 -0.648 RESID 47 (E): CB 29.777 29.777 28.236 1.541 RESID 47 (E): H 8.356 8.356 8.448 -0.092 RESID 48 (H): N 119.469 119.469 119.296 0.173 RESID 48 (H): HA 4.673 4.673 4.583 0.090 RESID 48 (H): C 174.208 174.208 175.258 -1.050 RESID 48 (H): CA 55.247 55.247 55.943 -0.695 RESID 48 (H): CB 29.080 29.080 31.174 -2.094 RESID 48 (H): H 8.490 8.490 7.905 0.585 RESID 49 (E): N 122.320 122.320 120.494 1.826 RESID 49 (E): HA 4.313 4.313 4.535 -0.222 RESID 49 (E): C 175.778 175.778 175.237 0.541 RESID 49 (E): CA 56.281 56.281 55.269 1.012 RESID 49 (E): CB 29.736 29.736 32.046 -2.310 RESID 49 (E): H 8.494 8.494 8.777 -0.283 RESID 50 (D): N 121.363 121.363 119.587 1.776 RESID 50 (D): HA 4.598 4.598 4.671 -0.073 RESID 50 (D): C 176.075 176.075 175.238 0.837 RESID 50 (D): CA 54.220 54.220 53.230 0.990 RESID 50 (D): CB 40.686 40.686 40.825 -0.139 RESID 50 (D): H 8.504 8.504 8.317 0.187 RESID 51 (Q): N 120.912 120.912 120.891 0.021 RESID 51 (Q): C 176.088 176.088 175.180 0.908 RESID 51 (Q): CA 55.993 55.993 54.809 1.184 RESID 51 (Q): CB 29.448 29.448 27.140 2.308 RESID 51 (Q): H 8.378 8.378 8.363 0.015 RESID 52 (T): N 115.165 115.165 112.096 3.069 RESID 52 (T): HA 4.272 4.272 4.626 -0.354 RESID 52 (T): C 173.951 173.951 174.279 -0.328 RESID 52 (T): CA 61.933 61.933 60.830 1.103 RESID 52 (T): CB 69.862 69.862 70.507 -0.645 RESID 52 (T): H 8.185 8.185 7.793 0.392 RESID 53 (A): N 127.799 127.799 127.052 0.747 RESID 53 (A): HA 4.571 4.571 4.756 -0.185 RESID 53 (A): C 174.813 174.813 175.428 -0.615 RESID 53 (A): CA 50.362 50.362 50.276 0.085 RESID 53 (A): CB 18.247 18.247 18.499 -0.252 RESID 53 (A): H 8.164 8.164 8.284 -0.120 RESID 57 (P): HA 4.366 4.366 4.494 -0.128 RESID 57 (P): C 176.585 176.585 175.986 0.599 RESID 57 (P): CA 62.976 62.976 62.600 0.376 RESID 57 (P): CB 32.120 32.120 32.529 -0.409 RESID 58 (H): N 118.990 118.990 117.898 1.092 RESID 58 (H): HA 4.674 4.674 4.884 -0.210 RESID 58 (H): C 173.957 173.957 175.016 -1.059 RESID 58 (H): CA 55.075 55.075 55.681 -0.605 RESID 58 (H): CB 29.079 29.079 31.712 -2.633 RESID 58 (H): H 8.486 8.486 8.438 0.048 RESID 59 (I): N 123.937 123.937 121.111 2.826 RESID 59 (I): HA 4.068 4.068 4.324 -0.256 RESID 59 (I): C 175.517 175.517 176.415 -0.898 RESID 59 (I): CA 60.640 60.640 60.743 -0.103 RESID 59 (I): CB 38.691 38.691 38.931 -0.240 RESID 59 (I): H 8.187 8.187 8.520 -0.333 RESID 60 (R): N 125.434 125.434 122.644 2.790 RESID 60 (R): HA 4.205 4.205 4.389 -0.184 RESID 60 (R): C 174.903 174.903 175.291 -0.388 RESID 60 (R): CA 55.609 55.609 56.363 -0.754 RESID 60 (R): CB 31.425 31.425 30.997 0.428 RESID 60 (R): H 8.303 8.303 8.554 -0.251 RESID 61 (H): N 119.416 119.416 116.654 2.762 RESID 61 (H): HA 4.872 4.872 4.889 -0.017 RESID 61 (H): C 173.552 173.552 173.360 0.192 RESID 61 (H): CA 54.172 54.172 55.070 -0.898 RESID 61 (H): CB 30.510 30.510 32.417 -1.907 RESID 61 (H): H 8.535 8.535 8.459 0.076 RESID 62 (Y): N 120.068 120.068 121.487 -1.419 RESID 62 (Y): HA 4.477 4.477 4.497 -0.020 RESID 62 (Y): C 175.754 175.754 174.890 0.864 RESID 62 (Y): CA 57.322 57.322 54.694 2.628 RESID 62 (Y): CB 38.989 38.989 40.948 -1.959 RESID 62 (Y): H 8.689 8.689 8.936 -0.247 RESID 63 (D): N 121.402 121.402 122.708 -1.306 RESID 63 (D): HA 5.013 5.013 4.567 0.446 RESID 63 (D): C 177.664 177.664 176.674 0.990 RESID 63 (D): CA 51.243 51.243 52.643 -1.400 RESID 63 (D): CB 38.148 38.148 38.895 -0.747 RESID 63 (D): H 8.625 8.625 8.197 0.428 RESID 64 (W): N 124.289 124.289 125.381 -1.092 RESID 64 (W): HA 4.407 4.407 4.248 0.159 RESID 64 (W): C 179.011 179.011 177.889 1.122 RESID 64 (W): CA 60.455 60.455 61.127 -0.672 RESID 64 (W): CB 29.994 29.994 29.339 0.655 RESID 64 (W): H 7.801 7.801 8.406 -0.605 RESID 65 (N): N 117.954 117.954 117.399 0.555 RESID 65 (N): HA 4.211 4.211 4.433 -0.222 RESID 65 (N): C 177.015 177.015 177.366 -0.351 RESID 65 (N): CA 57.907 57.907 56.239 1.668 RESID 65 (N): CB 39.560 39.560 37.973 1.587 RESID 65 (N): H 9.399 9.399 8.877 0.522 RESID 66 (G): N 106.308 106.308 106.128 0.180 RESID 66 (G): C 175.349 175.349 174.118 1.231 RESID 66 (G): CA 47.020 47.020 45.718 1.302 RESID 66 (G): H 8.333 8.333 7.814 0.519 RESID 67 (A): N 119.330 119.330 123.473 -4.143 RESID 67 (A): HA 4.547 4.547 4.399 0.148 RESID 67 (A): C 179.562 179.562 179.063 0.499 RESID 67 (A): CA 53.422 53.422 53.456 -0.034 RESID 67 (A): CB 20.778 20.778 20.110 0.668 RESID 67 (A): H 7.123 7.123 7.718 -0.595 RESID 68 (M): N 114.685 114.685 118.667 -3.982 RESID 68 (M): HA 4.018 4.018 4.313 -0.295 RESID 68 (M): C 177.663 177.663 178.840 -1.177 RESID 68 (M): CA 59.740 59.740 59.203 0.537 RESID 68 (M): CB 33.145 33.145 32.839 0.306 RESID 68 (M): H 8.717 8.717 8.722 -0.005 RESID 69 (Q): N 118.509 118.509 118.331 0.178 RESID 69 (Q): HA 4.032 4.032 4.078 -0.046 RESID 69 (Q): C 175.803 175.803 176.355 -0.552 RESID 69 (Q): CA 61.868 61.868 61.016 0.852 RESID 69 (Q): CB 25.159 25.159 26.087 -0.928 RESID 69 (Q): H 8.711 8.711 8.005 0.706 RESID 70 (P): HA 4.408 4.408 4.351 0.057 RESID 70 (P): C 179.663 179.663 178.308 1.355 RESID 70 (P): CA 65.622 65.622 65.708 -0.086 RESID 70 (P): CB 31.139 31.139 31.143 -0.004 RESID 71 (M): N 116.081 116.081 117.096 -1.015 RESID 71 (M): HA 4.158 4.158 4.400 -0.242 RESID 71 (M): C 177.129 177.129 178.239 -1.110 RESID 71 (M): CA 59.926 59.926 59.014 0.912 RESID 71 (M): CB 34.221 34.221 32.923 1.298 RESID 71 (M): H 6.676 6.676 7.886 -1.210 RESID 72 (V): N 118.411 118.411 121.032 -2.621 RESID 72 (V): HA 3.293 3.293 3.438 -0.145 RESID 72 (V): C 177.179 177.179 178.131 -0.952 RESID 72 (V): CA 66.777 66.777 66.571 0.206 RESID 72 (V): CB 31.349 31.349 30.953 0.396 RESID 72 (V): H 8.362 8.362 8.873 -0.511 RESID 73 (S): N 112.325 112.325 113.525 -1.200 RESID 73 (S): HA 4.007 4.007 4.196 -0.189 RESID 73 (S): C 177.098 177.098 175.358 1.740 RESID 73 (S): CA 62.030 62.030 60.830 1.200 RESID 73 (S): CB 62.717 62.717 62.952 -0.235 RESID 73 (S): H 7.751 7.751 8.098 -0.347 RESID 74 (K): N 120.769 120.769 118.750 2.019 RESID 74 (K): HA 4.012 4.012 4.173 -0.161 RESID 74 (K): C 178.827 178.827 179.161 -0.334 RESID 74 (K): CA 58.879 58.879 58.285 0.594 RESID 74 (K): CB 32.532 32.532 32.752 -0.220 RESID 74 (K): H 7.402 7.402 7.290 0.112 RESID 75 (M): N 122.438 122.438 119.569 2.869 RESID 75 (M): HA 1.930 1.930 2.566 -0.636 RESID 75 (M): C 177.036 177.036 177.069 -0.033 RESID 75 (M): CA 58.624 58.624 57.689 0.935 RESID 75 (M): CB 32.344 32.344 31.646 0.698 RESID 75 (M): H 7.737 7.737 7.856 -0.119 RESID 76 (L): N 114.339 114.339 116.537 -2.198 RESID 76 (L): HA 3.737 3.737 4.200 -0.463 RESID 76 (L): C 177.596 177.596 177.005 0.591 RESID 76 (L): CA 56.513 56.513 54.439 2.074 RESID 76 (L): CB 41.591 41.591 41.827 -0.235 RESID 76 (L): H 7.497 7.497 7.268 0.229 RESID 77 (G): N 104.177 104.177 105.838 -1.661 RESID 77 (G): C 174.095 174.095 173.903 0.192 RESID 77 (G): CA 44.540 44.540 44.485 0.055 RESID 77 (G): H 7.297 7.297 7.252 0.045 RESID 78 (A): N 124.611 124.611 123.624 0.987 RESID 78 (A): HA 4.325 4.325 4.610 -0.285 RESID 78 (A): C 177.664 177.664 176.449 1.215 RESID 78 (A): CA 52.321 52.321 51.379 0.942 RESID 78 (A): CB 19.084 19.084 20.945 -1.861 RESID 78 (A): H 7.285 7.285 7.135 0.150 RESID 79 (D): N 121.546 121.546 119.675 1.871 RESID 79 (D): HA 4.427 4.427 4.675 -0.248 RESID 79 (D): C 177.171 177.171 176.107 1.064 RESID 79 (D): CA 55.605 55.605 54.441 1.164 RESID 79 (D): CB 40.492 40.492 41.295 -0.803 RESID 79 (D): H 8.538 8.538 8.734 -0.196 RESID 80 (G): N 109.725 109.725 112.202 -2.477 RESID 80 (G): C 174.559 174.559 173.170 1.389 RESID 80 (G): CA 45.405 45.405 45.135 0.271 RESID 80 (G): H 8.610 8.610 8.145 0.465 RESID 81 (V): N 122.083 122.083 120.477 1.606 RESID 81 (V): HA 3.800 3.800 4.786 -0.986 RESID 81 (V): C 175.283 175.283 175.007 0.276 RESID 81 (V): CA 63.250 63.250 60.807 2.443 RESID 81 (V): CB 31.402 31.402 33.644 -2.242 RESID 81 (V): H 7.489 7.489 7.360 0.129 RESID 82 (T): N 122.356 122.356 121.124 1.232 RESID 82 (T): HA 4.396 4.396 4.541 -0.145 RESID 82 (T): C 174.325 174.325 173.307 1.018 RESID 82 (T): CA 61.072 61.072 61.108 -0.036 RESID 82 (T): CB 70.156 70.156 71.528 -1.372 RESID 82 (T): H 7.864 7.864 7.986 -0.122 RESID 83 (A): N 130.021 130.021 126.220 3.801 RESID 83 (A): HA 3.973 3.973 3.706 0.267 RESID 83 (A): C 177.978 177.978 177.876 0.102 RESID 83 (A): CA 52.948 52.948 53.219 -0.271 RESID 83 (A): CB 18.468 18.468 18.561 -0.093 RESID 83 (A): H 8.729 8.729 8.552 0.177 RESID 84 (G): N 110.093 110.093 110.050 0.043 RESID 84 (G): C 174.787 174.787 174.146 0.641 RESID 84 (G): CA 45.210 45.210 44.725 0.485 RESID 84 (G): H 8.675 8.675 8.742 -0.067 RESID 85 (S): N 115.189 115.189 115.707 -0.518 RESID 85 (S): HA 4.569 4.569 4.280 0.289 RESID 85 (S): C 172.491 172.491 174.025 -1.534 RESID 85 (S): CA 59.099 59.099 57.523 1.576 RESID 85 (S): CB 65.399 65.399 65.310 0.089 RESID 85 (S): H 7.452 7.452 7.468 -0.016 RESID 86 (V): N 124.331 124.331 123.698 0.633 RESID 86 (V): HA 4.879 4.879 4.263 0.616 RESID 86 (V): C 176.013 176.013 174.287 1.726 RESID 86 (V): CA 62.853 62.853 61.195 1.658 RESID 86 (V): CB 32.239 32.239 32.315 -0.076 RESID 86 (V): H 9.431 9.431 8.322 1.109 RESID 87 (L): N 130.783 130.783 131.106 -0.323 RESID 87 (L): HA 4.810 4.810 4.485 0.325 RESID 87 (L): C 173.896 173.896 174.141 -0.245 RESID 87 (L): CA 53.442 53.442 52.599 0.843 RESID 87 (L): CB 46.178 46.178 41.681 4.497 RESID 87 (L): H 9.198 9.198 8.863 0.335 RESID 88 (L): N 128.383 128.383 129.219 -0.836 RESID 88 (L): HA 4.453 4.453 4.409 0.044 RESID 88 (L): C 173.805 173.805 174.927 -1.122 RESID 88 (L): CA 54.418 54.418 54.397 0.021 RESID 88 (L): CB 43.743 43.743 41.544 2.199 RESID 88 (L): H 8.309 8.309 8.106 0.203 RESID 89 (V): N 128.767 128.767 128.206 0.561 RESID 89 (V): HA 3.950 3.950 3.743 0.207 RESID 89 (V): C 174.512 174.512 175.010 -0.498 RESID 89 (V): CA 62.122 62.122 62.715 -0.593 RESID 89 (V): CB 32.017 32.017 31.680 0.337 RESID 89 (V): H 8.767 8.767 7.922 0.845 RESID 90 (D): N 126.887 126.887 127.949 -1.062 RESID 90 (D): HA 4.583 4.583 4.493 0.090 RESID 90 (D): C 175.333 175.333 175.603 -0.270 RESID 90 (D): CA 53.311 53.311 53.245 0.066 RESID 90 (D): CB 42.066 42.066 42.544 -0.478 RESID 90 (D): H 7.857 7.857 8.069 -0.212 RESID 91 (S): N 116.168 116.168 116.073 0.095 RESID 91 (S): HA 4.238 4.238 4.287 -0.049 RESID 91 (S): C 174.271 174.271 175.304 -1.033 RESID 91 (S): CA 58.589 58.589 59.457 -0.868 RESID 91 (S): CB 63.647 63.647 63.542 0.105 RESID 91 (S): H 7.701 7.701 8.279 -0.578 RESID 92 (V): N 124.074 124.074 125.460 -1.386 RESID 92 (V): HA 3.711 3.711 3.794 -0.083 RESID 92 (V): C 175.840 175.840 175.067 0.773 RESID 92 (V): CA 62.687 62.687 64.331 -1.644 RESID 92 (V): CB 31.163 31.163 31.569 -0.406 RESID 92 (V): H 7.869 7.869 8.960 -1.091 RESID 93 (N): N 126.619 126.619 122.386 4.233 RESID 93 (N): HA 4.689 4.689 4.681 0.008 RESID 93 (N): C 174.982 174.982 174.211 0.771 RESID 93 (N): CA 52.616 52.616 52.599 0.017 RESID 93 (N): CB 40.407 40.407 40.693 -0.286 RESID 93 (N): H 8.336 8.336 8.561 -0.225 RESID 94 (N): N 122.103 122.103 118.981 3.122 RESID 94 (N): HA 4.870 4.870 4.947 -0.077 RESID 94 (N): C 174.382 174.382 175.144 -0.762 RESID 94 (N): CA 53.069 53.069 52.409 0.660 RESID 94 (N): CB 38.126 38.126 38.596 -0.470 RESID 94 (N): H 9.086 9.086 8.842 0.244 RESID 95 (R): N 128.351 128.351 123.862 4.489 RESID 95 (R): HA 4.766 4.766 4.703 0.063 RESID 95 (R): C 177.101 177.101 176.729 0.372 RESID 95 (R): CA 54.709 54.709 55.423 -0.714 RESID 95 (R): CB 29.410 29.410 30.900 -1.490 RESID 95 (R): H 9.282 9.282 8.878 0.404 RESID 96 (T): N 111.421 111.421 115.390 -3.969 RESID 96 (T): HA 4.881 4.881 4.107 0.774 RESID 96 (T): C 174.207 174.207 175.412 -1.205 RESID 96 (T): CA 61.844 61.844 62.035 -0.191 RESID 96 (T): CB 71.436 71.436 69.520 1.916 RESID 96 (T): H 7.879 7.879 7.493 0.386 RESID 97 (N): N 115.266 115.266 118.538 -3.272 RESID 97 (N): HA 4.717 4.717 4.608 0.109 RESID 97 (N): C 175.369 175.369 174.815 0.554 RESID 97 (N): CA 52.774 52.774 53.164 -0.390 RESID 97 (N): CB 37.321 37.321 38.802 -1.481 RESID 97 (N): H 8.256 8.256 8.733 -0.477 RESID 98 (G): N 108.006 108.006 105.816 2.190 RESID 98 (G): C 171.871 171.871 172.247 -0.376 RESID 98 (G): CA 45.397 45.397 45.042 0.355 RESID 98 (G): H 8.190 8.190 7.506 0.684 RESID 99 (S): N 116.352 116.352 116.547 -0.195 RESID 99 (S): HA 4.451 4.451 5.375 -0.924 RESID 99 (S): C 172.970 172.970 173.863 -0.893 RESID 99 (S): CA 58.220 58.220 56.795 1.425 RESID 99 (S): CB 63.832 63.832 65.338 -1.506 RESID 99 (S): H 8.513 8.513 8.316 0.197 RESID 100 (L): N 121.645 121.645 118.906 2.739 RESID 100 (L): HA 4.621 4.621 4.874 -0.253 RESID 100 (L): C 175.209 175.209 176.292 -1.083 RESID 100 (L): CA 54.669 54.669 53.494 1.175 RESID 100 (L): CB 45.025 45.025 45.010 0.015 RESID 100 (L): H 7.654 7.654 8.481 -0.827 RESID 101 (N): N 120.626 120.626 120.038 0.588 RESID 101 (N): HA 4.922 4.922 5.007 -0.085 RESID 101 (N): C 175.370 175.370 175.750 -0.380 RESID 101 (N): CA 52.275 52.275 51.922 0.353 RESID 101 (N): CB 36.776 36.776 38.037 -1.261 RESID 101 (N): H 9.196 9.196 8.774 0.422 RESID 102 (A): N 130.306 130.306 127.171 3.135 RESID 102 (A): HA 3.641 3.641 3.809 -0.168 RESID 102 (A): C 178.968 178.968 177.932 1.036 RESID 102 (A): CA 54.255 54.255 54.179 0.076 RESID 102 (A): CB 18.233 18.233 18.664 -0.431 RESID 102 (A): H 8.444 8.444 8.300 0.144 RESID 103 (A): N 124.649 124.649 120.563 4.086 RESID 103 (A): HA 4.203 4.203 3.995 0.208 RESID 103 (A): C 180.431 180.431 178.807 1.624 RESID 103 (A): CA 55.545 55.545 54.473 1.072 RESID 103 (A): CB 17.534 17.534 18.369 -0.835 RESID 103 (A): H 8.397 8.397 7.736 0.661 RESID 104 (E): N 119.504 119.504 120.034 -0.530 RESID 104 (E): HA 4.076 4.076 3.951 0.125 RESID 104 (E): C 179.225 179.225 177.711 1.514 RESID 104 (E): CA 58.553 58.553 58.913 -0.360 RESID 104 (E): CB 29.870 29.870 28.856 1.014 RESID 104 (E): H 7.489 7.489 8.421 -0.932 RESID 105 (A): N 122.877 122.877 121.125 1.752 RESID 105 (A): HA 2.792 2.792 3.350 -0.558 RESID 105 (A): C 178.157 178.157 179.358 -1.201 RESID 105 (A): CA 55.098 55.098 54.580 0.518 RESID 105 (A): CB 15.570 15.570 17.067 -1.497 RESID 105 (A): H 6.793 6.793 7.308 -0.515 RESID 106 (T): N 115.245 115.245 116.222 -0.977 RESID 106 (T): HA 3.538 3.538 3.797 -0.259 RESID 106 (T): C 175.624 175.624 176.183 -0.559 RESID 106 (T): CA 67.165 67.165 67.112 0.053 RESID 106 (T): CB 68.903 68.903 68.725 0.178 RESID 106 (T): H 8.073 8.073 8.164 -0.091 RESID 107 (E): N 121.514 121.514 121.737 -0.223 RESID 107 (E): HA 3.937 3.937 3.943 -0.006 RESID 107 (E): C 178.498 178.498 178.621 -0.123 RESID 107 (E): CA 59.365 59.365 59.694 -0.329 RESID 107 (E): CB 28.844 28.844 29.054 -0.210 RESID 107 (E): H 8.091 8.091 8.100 -0.009 RESID 108 (T): N 116.209 116.209 117.710 -1.501 RESID 108 (T): HA 3.935 3.935 4.049 -0.114 RESID 108 (T): C 176.043 176.043 176.781 -0.738 RESID 108 (T): CA 67.202 67.202 66.207 0.995 RESID 108 (T): CB 68.304 68.304 68.756 -0.452 RESID 108 (T): H 7.764 7.764 7.586 0.178 RESID 109 (L): N 125.420 125.420 122.776 2.644 RESID 109 (L): HA 4.056 4.056 3.896 0.160 RESID 109 (L): C 178.034 178.034 178.787 -0.753 RESID 109 (L): CA 58.424 58.424 58.659 -0.235 RESID 109 (L): CB 41.377 41.377 41.497 -0.120 RESID 109 (L): H 7.919 7.919 8.637 -0.718 RESID 110 (R): N 117.180 117.180 117.695 -0.515 RESID 110 (R): HA 3.651 3.651 3.820 -0.169 RESID 110 (R): C 178.921 178.921 179.197 -0.276 RESID 110 (R): CA 60.916 60.916 59.872 1.044 RESID 110 (R): CB 30.194 30.194 29.767 0.427 RESID 110 (R): H 8.347 8.347 7.943 0.404 RESID 111 (N): N 117.043 117.043 118.014 -0.971 RESID 111 (N): HA 4.418 4.418 4.531 -0.113 RESID 111 (N): C 177.600 177.600 177.344 0.256 RESID 111 (N): CA 56.229 56.229 55.933 0.296 RESID 111 (N): CB 38.131 38.131 38.681 -0.550 RESID 111 (N): H 8.091 8.091 7.900 0.191 RESID 112 (A): N 123.200 123.200 123.857 -0.657 RESID 112 (A): HA 4.265 4.265 4.193 0.072 RESID 112 (A): C 179.976 179.976 179.690 0.286 RESID 112 (A): CA 54.637 54.637 54.873 -0.236 RESID 112 (A): CB 17.311 17.311 18.719 -1.408 RESID 112 (A): H 8.345 8.345 8.469 -0.124 RESID 113 (L): N 117.742 117.742 118.697 -0.955 RESID 113 (L): HA 4.083 4.083 4.129 -0.046 RESID 113 (L): C 177.609 177.609 179.277 -1.668 RESID 113 (L): CA 56.673 56.673 57.725 -1.052 RESID 113 (L): CB 43.640 43.640 40.642 2.998 RESID 113 (L): H 7.964 7.964 8.820 -0.856 RESID 114 (A): N 121.983 121.983 121.928 0.055 RESID 114 (A): HA 4.327 4.327 4.020 0.307 RESID 114 (A): C 179.237 179.237 179.393 -0.156 RESID 114 (A): CA 54.112 54.112 54.822 -0.710 RESID 114 (A): CB 18.907 18.907 18.636 0.271 RESID 114 (A): H 8.072 8.072 7.794 0.278 RESID 115 (N): N 115.929 115.929 116.251 -0.322 RESID 115 (N): HA 4.526 4.526 4.446 0.080 RESID 115 (N): C 175.964 175.964 177.568 -1.604 RESID 115 (N): CA 54.774 54.774 55.991 -1.217 RESID 115 (N): CB 38.663 38.663 38.299 0.364 RESID 115 (N): H 8.203 8.203 8.169 0.034 RESID 116 (N): N 117.051 117.051 117.328 -0.277 RESID 116 (N): HA 4.482 4.482 4.595 -0.113 RESID 116 (N): C 175.675 175.675 175.337 0.338 RESID 116 (N): CA 55.278 55.278 54.394 0.884 RESID 116 (N): CB 39.503 39.503 38.861 0.641 RESID 116 (N): H 7.977 7.977 7.510 0.467 RESID 117 (G): N 105.952 105.952 106.324 -0.372 RESID 117 (G): C 174.365 174.365 174.800 -0.435 RESID 117 (G): CA 46.066 46.066 46.435 -0.369 RESID 117 (G): H 8.180 8.180 7.571 0.609 RESID 118 (K): N 118.473 118.473 116.512 1.961 RESID 118 (K): HA 4.036 4.036 4.412 -0.376 RESID 118 (K): C 175.620 175.620 175.762 -0.142 RESID 118 (K): CA 58.039 58.039 56.528 1.511 RESID 118 (K): CB 32.592 32.592 33.398 -0.806 RESID 118 (K): H 7.721 7.721 8.010 -0.289 RESID 119 (F): N 114.490 114.490 121.296 -6.806 RESID 119 (F): HA 5.016 5.016 5.086 -0.070 RESID 119 (F): C 176.477 176.477 176.443 0.034 RESID 119 (F): CA 56.762 56.762 57.155 -0.393 RESID 119 (F): CB 42.443 42.443 40.300 2.143 RESID 119 (F): H 8.252 8.252 7.796 0.456 RESID 120 (T): N 118.873 118.873 119.767 -0.894 RESID 120 (T): HA 4.425 4.425 4.656 -0.231 RESID 120 (T): C 173.337 173.337 173.044 0.293 RESID 120 (T): CA 62.038 62.038 61.618 0.420 RESID 120 (T): CB 70.090 70.090 69.212 0.878 RESID 120 (T): H 8.539 8.539 9.063 -0.524 RESID 121 (L): N 126.426 126.426 126.438 -0.012 RESID 121 (L): HA 5.092 5.092 5.222 -0.130 RESID 121 (L): C 178.286 178.286 176.611 1.675 RESID 121 (L): CA 54.089 54.089 53.347 0.742 RESID 121 (L): CB 41.860 41.860 42.827 -0.967 RESID 121 (L): H 8.956 8.956 8.443 0.513 RESID 122 (V): N 123.765 123.765 121.082 2.683 RESID 122 (V): HA 3.947 3.947 4.211 -0.264 RESID 122 (V): C 176.891 176.891 175.066 1.825 RESID 122 (V): CA 63.412 63.412 61.888 1.524 RESID 122 (V): CB 32.472 32.472 33.369 -0.897 RESID 122 (V): H 7.932 7.932 7.689 0.243 RESID 123 (S): N 127.276 127.276 119.388 7.888 RESID 123 (S): HA 4.445 4.445 4.537 -0.092 RESID 123 (S): C 174.560 174.560 175.682 -1.122 RESID 123 (S): CA 57.975 57.975 56.020 1.955 RESID 123 (S): CB 65.428 65.428 64.841 0.587 RESID 123 (S): H 9.131 9.131 8.032 1.099 RESID 124 (A): N 124.708 124.708 124.325 0.383 RESID 124 (A): HA 4.058 4.058 4.103 -0.045 RESID 124 (A): C 180.757 180.757 179.229 1.528 RESID 124 (A): CA 55.379 55.379 55.151 0.229 RESID 124 (A): CB 18.026 18.026 18.200 -0.174 RESID 124 (A): H 9.028 9.028 8.701 0.327 RESID 125 (Q): N 118.359 118.359 117.258 1.101 RESID 125 (Q): HA 4.101 4.101 4.017 0.084 RESID 125 (Q): C 178.419 178.419 177.586 0.833 RESID 125 (Q): CA 59.253 59.253 58.630 0.623 RESID 125 (Q): CB 28.174 28.174 28.220 -0.046 RESID 125 (Q): H 8.594 8.594 8.904 -0.310 RESID 126 (Q): N 120.054 120.054 116.801 3.253 RESID 126 (Q): HA 3.983 3.983 4.235 -0.252 RESID 126 (Q): C 179.090 179.090 177.568 1.522 RESID 126 (Q): CA 58.929 58.929 58.241 0.688 RESID 126 (Q): CB 29.084 29.084 29.925 -0.842 RESID 126 (Q): H 7.907 7.907 7.575 0.332 RESID 127 (L): N 119.998 119.998 121.435 -1.437 RESID 127 (L): HA 3.937 3.937 4.018 -0.081 RESID 127 (L): C 177.893 177.893 178.032 -0.139 RESID 127 (L): CA 58.050 58.050 58.519 -0.469 RESID 127 (L): CB 41.704 41.704 41.644 0.060 RESID 127 (L): H 8.100 8.100 8.701 -0.601 RESID 128 (S): N 114.373 114.373 114.430 -0.057 RESID 128 (S): C 177.333 177.333 176.765 0.568 RESID 128 (S): CA 62.123 62.123 61.327 0.796 RESID 128 (S): CB 62.821 62.821 63.199 -0.378 RESID 128 (S): H 8.258 8.258 8.000 0.258 RESID 129 (M): N 120.405 120.405 120.785 -0.380 RESID 129 (M): HA 4.246 4.246 4.104 0.142 RESID 129 (M): C 178.083 178.083 178.289 -0.206 RESID 129 (M): CA 58.410 58.410 58.333 0.077 RESID 129 (M): CB 32.333 32.333 32.054 0.279 RESID 129 (M): H 7.918 7.918 7.652 0.266 RESID 130 (A): N 122.811 122.811 122.530 0.281 RESID 130 (A): HA 4.113 4.113 3.794 0.319 RESID 130 (A): C 180.056 180.056 179.437 0.619 RESID 130 (A): CA 55.068 55.068 55.529 -0.461 RESID 130 (A): CB 19.307 19.307 18.027 1.280 RESID 130 (A): H 8.023 8.023 8.824 -0.801 RESID 131 (K): N 115.973 115.973 117.674 -1.701 RESID 131 (K): HA 3.710 3.710 3.810 -0.100 RESID 131 (K): C 178.321 178.321 179.405 -1.084 RESID 131 (K): CA 60.930 60.930 59.731 1.199 RESID 131 (K): CB 32.371 32.371 31.950 0.421 RESID 131 (K): H 8.216 8.216 8.252 -0.036 RESID 132 (Q): N 118.311 118.311 118.140 0.171 RESID 132 (Q): HA 4.209 4.209 4.256 -0.047 RESID 132 (Q): C 180.031 180.031 178.961 1.070 RESID 132 (Q): CA 59.139 59.139 58.419 0.721 RESID 132 (Q): CB 28.753 28.753 28.675 0.077 RESID 132 (Q): H 7.814 7.814 7.729 0.085 RESID 133 (Q): N 119.817 119.817 117.831 1.986 RESID 133 (Q): HA 4.061 4.061 4.026 0.035 RESID 133 (Q): C 177.492 177.492 178.169 -0.677 RESID 133 (Q): CA 58.553 58.553 58.491 0.062 RESID 133 (Q): CB 28.441 28.441 28.853 -0.412 RESID 133 (Q): H 8.184 8.184 8.281 -0.097 RESID 134 (L): N 118.048 118.048 115.055 2.993 RESID 134 (L): HA 4.387 4.387 4.313 0.074 RESID 134 (L): C 177.011 177.011 178.082 -1.071 RESID 134 (L): CA 54.643 54.643 55.671 -1.028 RESID 134 (L): CB 42.590 42.590 42.666 -0.076 RESID 134 (L): H 7.537 7.537 7.904 -0.367 RESID 135 (G): N 107.930 107.930 105.316 2.614 RESID 135 (G): C 174.507 174.507 174.727 -0.220 RESID 135 (G): CA 46.108 46.108 44.826 1.282 RESID 135 (G): H 7.808 7.808 7.904 -0.096 RESID 136 (L): N 120.357 120.357 122.029 -1.672 RESID 136 (L): HA 4.541 4.541 4.323 0.218 RESID 136 (L): C 176.560 176.560 175.845 0.715 RESID 136 (L): CA 53.594 53.594 54.929 -1.335 RESID 136 (L): CB 42.991 42.991 43.008 -0.017 RESID 136 (L): H 8.074 8.074 7.996 0.078 RESID 137 (S): N 118.417 118.417 112.430 5.987 RESID 137 (S): HA 4.730 4.730 4.847 -0.117 RESID 137 (S): C 174.656 174.656 173.577 1.079 RESID 137 (S): CA 56.467 56.467 56.123 0.344 RESID 137 (S): CB 63.455 63.455 64.762 -1.307 RESID 137 (S): H 8.852 8.852 8.545 0.307 RESID 138 (P): HA 4.225 4.225 4.304 -0.079 RESID 138 (P): C 177.560 177.560 176.583 0.977 RESID 138 (P): CA 65.266 65.266 64.453 0.813 RESID 138 (P): CB 32.096 32.096 32.281 -0.185 RESID 139 (Q): N 113.852 113.852 115.118 -1.266 RESID 139 (Q): HA 4.273 4.273 4.275 -0.002 RESID 139 (Q): C 176.293 176.293 176.190 0.103 RESID 139 (Q): CA 56.073 56.073 56.974 -0.900 RESID 139 (Q): CB 28.734 28.734 29.494 -0.760 RESID 139 (Q): H 8.024 8.024 7.854 0.170 RESID 140 (D): N 121.584 121.584 119.574 2.010 RESID 140 (D): HA 4.590 4.590 4.481 0.109 RESID 140 (D): C 176.407 176.407 176.150 0.257 RESID 140 (D): CA 55.012 55.012 55.464 -0.452 RESID 140 (D): CB 41.841 41.841 41.851 -0.010 RESID 140 (D): H 7.657 7.657 7.785 -0.128 RESID 141 (S): N 117.327 117.327 110.614 6.713 RESID 141 (S): HA 4.581 4.581 4.189 0.392 RESID 141 (S): C 174.638 174.638 175.072 -0.434 RESID 141 (S): CA 57.729 57.729 59.760 -2.031 RESID 141 (S): CB 64.396 64.396 63.083 1.313 RESID 141 (S): H 8.479 8.479 7.494 0.985 RESID 142 (L): N 121.973 121.973 121.660 0.313 RESID 142 (L): HA 4.100 4.100 4.193 -0.093 RESID 142 (L): C 177.284 177.284 178.377 -1.093 RESID 142 (L): CA 55.774 55.774 57.131 -1.357 RESID 142 (L): CB 41.260 41.260 42.044 -0.784 RESID 142 (L): H 9.184 9.184 9.037 0.147 RESID 143 (G): N 105.047 105.047 103.475 1.572 RESID 143 (G): C 174.932 174.932 174.385 0.547 RESID 143 (G): CA 46.219 46.219 45.842 0.377 RESID 143 (G): H 8.279 8.279 8.726 -0.447 RESID 144 (T): N 113.208 113.208 113.939 -0.731 RESID 144 (T): HA 4.406 4.406 4.574 -0.168 RESID 144 (T): C 174.957 174.957 173.660 1.297 RESID 144 (T): CA 61.005 61.005 59.633 1.372 RESID 144 (T): CB 70.202 70.202 71.276 -1.074 RESID 144 (T): H 7.650 7.650 7.511 0.139 RESID 145 (R): N 125.189 125.189 124.789 0.400 RESID 145 (R): HA 4.021 4.021 4.217 -0.196 RESID 145 (R): C 177.630 177.630 178.858 -1.228 RESID 145 (R): CA 59.676 59.676 59.002 0.674 RESID 145 (R): CB 29.891 29.891 29.626 0.265 RESID 145 (R): H 8.758 8.758 8.891 -0.133 RESID 146 (S): N 112.109 112.109 113.287 -1.178 RESID 146 (S): HA 4.097 4.097 4.290 -0.193 RESID 146 (S): C 177.531 177.531 176.333 1.198 RESID 146 (S): CA 61.516 61.516 61.510 0.006 RESID 146 (S): CB 62.210 62.210 62.450 -0.240 RESID 146 (S): H 8.443 8.443 8.740 -0.297 RESID 147 (K): N 122.809 122.809 122.094 0.715 RESID 147 (K): HA 4.170 4.170 4.138 0.032 RESID 147 (K): C 177.856 177.856 178.636 -0.780 RESID 147 (K): CA 58.686 58.686 59.119 -0.433 RESID 147 (K): CB 32.413 32.413 32.510 -0.097 RESID 147 (K): H 7.444 7.444 7.924 -0.480 RESID 148 (A): N 121.555 121.555 123.366 -1.811 RESID 148 (A): HA 3.890 3.890 4.021 -0.131 RESID 148 (A): C 179.284 179.284 179.303 -0.019 RESID 148 (A): CA 55.571 55.571 55.191 0.380 RESID 148 (A): CB 19.343 19.343 18.468 0.875 RESID 148 (A): H 8.013 8.013 8.465 -0.452 RESID 149 (I): N 116.550 116.550 118.821 -2.271 RESID 149 (I): HA 3.530 3.530 3.614 -0.084 RESID 149 (I): C 177.584 177.584 178.142 -0.558 RESID 149 (I): CA 65.002 65.002 65.512 -0.510 RESID 149 (I): CB 37.656 37.656 37.827 -0.171 RESID 149 (I): H 8.293 8.293 8.818 -0.525 RESID 150 (G): N 106.997 106.997 108.455 -1.458 RESID 150 (G): C 176.883 176.883 176.074 0.809 RESID 150 (G): CA 47.324 47.324 47.290 0.034 RESID 150 (G): H 7.680 7.680 8.406 -0.726 RESID 151 (I): N 122.296 122.296 122.605 -0.309 RESID 151 (I): HA 3.540 3.540 3.562 -0.022 RESID 151 (I): C 177.367 177.367 177.799 -0.432 RESID 151 (I): CA 64.875 64.875 64.618 0.257 RESID 151 (I): CB 37.416 37.416 38.045 -0.629 RESID 151 (I): H 8.077 8.077 7.704 0.373 RESID 152 (A): N 120.866 120.866 121.959 -1.093 RESID 152 (A): HA 3.806 3.806 3.883 -0.077 RESID 152 (A): C 179.805 179.805 179.619 0.186 RESID 152 (A): CA 55.189 55.189 55.506 -0.317 RESID 152 (A): CB 19.407 19.407 18.380 1.027 RESID 152 (A): H 8.530 8.530 8.670 -0.140 RESID 153 (R): N 116.459 116.459 115.121 1.338 RESID 153 (R): HA 4.072 4.072 4.158 -0.086 RESID 153 (R): C 179.432 179.432 178.212 1.220 RESID 153 (R): CA 59.251 59.251 58.215 1.036 RESID 153 (R): CB 29.964 29.964 30.448 -0.484 RESID 153 (R): H 8.564 8.564 8.275 0.289 RESID 154 (N): N 119.152 119.152 116.228 2.924 RESID 154 (N): HA 4.440 4.440 4.590 -0.150 RESID 154 (N): C 177.180 177.180 176.552 0.628 RESID 154 (N): CA 56.527 56.527 54.737 1.790 RESID 154 (N): CB 39.322 39.322 38.512 0.810 RESID 154 (N): H 7.674 7.674 7.849 -0.175 RESID 155 (V): N 109.163 109.163 116.977 -7.814 RESID 155 (V): HA 4.450 4.450 4.137 0.313 RESID 155 (V): C 175.169 175.169 176.258 -1.089 RESID 155 (V): CA 60.901 60.901 62.300 -1.399 RESID 155 (V): CB 31.930 31.930 32.834 -0.904 RESID 155 (V): H 7.754 7.754 7.623 0.131 RESID 156 (G): N 109.022 109.022 107.617 1.405 RESID 156 (G): C 174.628 174.628 173.345 1.283 RESID 156 (G): CA 45.937 45.937 45.208 0.729 RESID 156 (G): H 7.590 7.590 7.858 -0.268 RESID 157 (A): N 120.391 120.391 121.272 -0.881 RESID 157 (A): HA 4.118 4.118 4.648 -0.530 RESID 157 (A): C 176.377 176.377 175.541 0.836 RESID 157 (A): CA 51.492 51.492 50.407 1.085 RESID 157 (A): CB 19.781 19.781 21.401 -1.621 RESID 157 (A): H 8.266 8.266 8.029 0.237 RESID 158 (H): N 119.967 119.967 117.323 2.644 RESID 158 (H): HA 4.493 4.493 4.911 -0.418 RESID 158 (H): C 175.363 175.363 175.353 0.010 RESID 158 (H): CA 56.433 56.433 58.015 -1.582 RESID 158 (H): CB 31.757 31.757 32.342 -0.585 RESID 158 (H): H 8.808 8.808 9.203 -0.395 RESID 159 (Y): N 115.212 115.212 115.159 0.053 RESID 159 (Y): HA 5.720 5.720 4.773 0.947 RESID 159 (Y): C 174.383 174.383 174.607 -0.224 RESID 159 (Y): CA 55.652 55.652 57.548 -1.896 RESID 159 (Y): CB 44.483 44.483 42.421 2.062 RESID 159 (Y): H 7.873 7.873 8.018 -0.145 RESID 160 (V): N 120.870 120.870 118.643 2.227 RESID 160 (V): HA 4.793 4.793 4.698 0.095 RESID 160 (V): C 173.032 173.032 174.054 -1.022 RESID 160 (V): CA 60.534 60.534 60.898 -0.364 RESID 160 (V): CB 35.619 35.619 36.817 -1.198 RESID 160 (V): H 8.907 8.907 8.970 -0.063 RESID 161 (L): N 127.713 127.713 128.779 -1.066 RESID 161 (L): HA 5.227 5.227 5.029 0.198 RESID 161 (L): C 175.029 175.029 175.009 0.020 RESID 161 (L): CA 53.214 53.214 53.630 -0.416 RESID 161 (L): CB 45.443 45.443 42.782 2.661 RESID 161 (L): H 8.679 8.679 8.973 -0.294 RESID 162 (Y): N 129.946 129.946 129.184 0.762 RESID 162 (Y): HA 4.859 4.859 4.984 -0.125 RESID 162 (Y): C 174.999 174.999 175.003 -0.004 RESID 162 (Y): CA 57.483 57.483 58.783 -1.300 RESID 162 (Y): CB 40.900 40.900 38.274 2.626 RESID 162 (Y): H 9.401 9.401 9.591 -0.190 RESID 163 (S): N 116.344 116.344 118.758 -2.414 RESID 163 (S): HA 5.549 5.549 5.410 0.139 RESID 163 (S): C 173.621 173.621 173.619 0.002 RESID 163 (S): CA 58.315 58.315 56.372 1.943 RESID 163 (S): CB 66.774 66.774 64.584 2.190 RESID 163 (S): H 8.765 8.765 8.359 0.406 RESID 164 (S): N 114.581 114.581 115.843 -1.262 RESID 164 (S): HA 5.174 5.174 5.003 0.171 RESID 164 (S): C 172.210 172.210 172.465 -0.255 RESID 164 (S): CA 56.728 56.728 57.779 -1.051 RESID 164 (S): CB 66.224 66.224 66.083 0.141 RESID 164 (S): H 8.942 8.942 8.416 0.526 RESID 165 (A): N 126.629 126.629 121.401 5.228 RESID 165 (A): HA 5.470 5.470 5.691 -0.221 RESID 165 (A): C 174.550 174.550 175.824 -1.274 RESID 165 (A): CA 49.481 49.481 50.909 -1.428 RESID 165 (A): CB 20.010 20.010 22.703 -2.693 RESID 165 (A): H 8.780 8.780 8.292 0.488 RESID 166 (S): N 117.524 117.524 117.359 0.165 RESID 166 (S): HA 4.440 4.440 4.818 -0.378 RESID 166 (S): C 172.972 172.972 174.466 -1.494 RESID 166 (S): CA 56.699 56.699 55.594 1.105 RESID 166 (S): CB 66.218 66.218 64.354 1.864 RESID 166 (S): H 9.376 9.376 8.881 0.495 RESID 167 (G): N 108.113 108.113 110.780 -2.667 RESID 167 (G): C 173.509 173.509 173.423 0.086 RESID 167 (G): CA 45.163 45.163 45.789 -0.626 RESID 167 (G): H 8.279 8.279 8.833 -0.554 RESID 168 (N): N 123.082 123.082 121.112 1.970 RESID 168 (N): HA 4.488 4.488 4.961 -0.473 RESID 168 (N): C 177.496 177.496 175.404 2.092 RESID 168 (N): CA 52.716 52.716 51.527 1.189 RESID 168 (N): CB 39.785 39.785 40.529 -0.744 RESID 168 (N): H 8.530 8.530 8.017 0.513 RESID 169 (V): N 125.917 125.917 125.019 0.898 RESID 169 (V): HA 3.681 3.681 3.904 -0.223 RESID 169 (V): C 175.643 175.643 177.149 -1.506 RESID 169 (V): CA 64.759 64.759 65.262 -0.503 RESID 169 (V): CB 31.835 31.835 32.237 -0.402 RESID 169 (V): H 8.959 8.959 8.805 0.154 RESID 170 (N): N 118.750 118.750 117.214 1.536 RESID 170 (N): HA 4.521 4.521 4.307 0.214 RESID 170 (N): C 175.588 175.588 173.334 2.254 RESID 170 (N): CA 54.993 54.993 55.269 -0.276 RESID 170 (N): CB 38.803 38.803 38.963 -0.160 RESID 170 (N): H 8.553 8.553 8.569 -0.016 RESID 171 (A): N 120.265 120.265 119.558 0.707 RESID 171 (A): HA 4.722 4.722 4.421 0.301 RESID 171 (A): C 172.344 172.344 174.395 -2.051 RESID 171 (A): CA 51.087 51.087 49.488 1.599 RESID 171 (A): CB 18.119 18.119 19.843 -1.724 RESID 171 (A): H 7.726 7.726 7.168 0.558 RESID 172 (P): HA 4.671 4.671 5.169 -0.498 RESID 172 (P): C 175.260 175.260 176.139 -0.879 RESID 172 (P): CA 63.708 63.708 61.718 1.990 RESID 172 (P): CB 32.842 32.842 33.398 -0.556 RESID 173 (T): N 115.724 115.724 116.533 -0.809 RESID 173 (T): HA 4.610 4.610 4.485 0.125 RESID 173 (T): C 173.912 173.912 174.040 -0.128 RESID 173 (T): CA 61.959 61.959 63.028 -1.069 RESID 173 (T): CB 70.177 70.177 69.242 0.935 RESID 173 (T): H 8.795 8.795 8.905 -0.110 RESID 174 (L): N 129.818 129.818 131.054 -1.236 RESID 174 (L): HA 5.173 5.173 5.202 -0.029 RESID 174 (L): C 174.373 174.373 175.465 -1.092 RESID 174 (L): CA 53.342 53.342 53.878 -0.536 RESID 174 (L): CB 44.696 44.696 42.539 2.157 RESID 174 (L): H 9.348 9.348 9.325 0.023 RESID 175 (Q): N 124.824 124.824 128.070 -3.246 RESID 175 (Q): HA 5.249 5.249 4.693 0.556 RESID 175 (Q): C 175.058 175.058 175.212 -0.154 RESID 175 (Q): CA 54.216 54.216 55.579 -1.363 RESID 175 (Q): CB 32.040 32.040 29.135 2.905 RESID 175 (Q): H 9.125 9.125 8.939 0.186 RESID 176 (M): N 121.856 121.856 123.883 -2.027 RESID 176 (M): HA 5.566 5.566 5.364 0.202 RESID 176 (M): C 175.098 175.098 175.487 -0.389 RESID 176 (M): CA 54.701 54.701 54.876 -0.175 RESID 176 (M): CB 38.939 38.939 37.405 1.534 RESID 176 (M): H 8.568 8.568 8.872 -0.304 RESID 177 (Q): N 118.183 118.183 120.531 -2.348 RESID 177 (Q): HA 5.036 5.036 4.669 0.367 RESID 177 (Q): C 173.115 173.115 173.293 -0.178 RESID 177 (Q): CA 55.541 55.541 56.062 -0.521 RESID 177 (Q): CB 33.539 33.539 32.835 0.704 RESID 177 (Q): H 9.143 9.143 9.017 0.126 RESID 178 (L): N 125.893 125.893 129.855 -3.962 RESID 178 (L): HA 5.226 5.226 5.438 -0.212 RESID 178 (L): C 173.835 173.835 174.926 -1.091 RESID 178 (L): CA 53.629 53.629 53.802 -0.173 RESID 178 (L): CB 45.966 45.966 44.255 1.711 RESID 178 (L): H 9.370 9.370 9.556 -0.186 RESID 179 (M): N 128.662 128.662 126.625 2.037 RESID 179 (M): HA 5.302 5.302 5.273 0.029 RESID 179 (M): C 175.640 175.640 174.760 0.880 RESID 179 (M): CA 54.025 54.025 54.399 -0.374 RESID 179 (M): CB 37.724 37.724 34.714 3.010 RESID 179 (M): H 9.795 9.795 8.560 1.235 RESID 180 (L): N 129.401 129.401 127.339 2.062 RESID 180 (L): HA 4.597 4.597 4.060 0.537 RESID 180 (L): C 176.629 176.629 176.102 0.527 RESID 180 (L): CA 54.600 54.600 55.375 -0.775 RESID 180 (L): CB 43.561 43.561 41.703 1.858 RESID 180 (L): H 9.019 9.019 9.064 -0.045 RESID 181 (V): N 130.670 130.670 125.780 4.890 RESID 181 (V): HA 3.304 3.304 3.865 -0.561 RESID 181 (V): C 176.273 176.273 176.584 -0.311 RESID 181 (V): CA 66.944 66.944 64.129 2.814 RESID 181 (V): CB 31.684 31.684 32.221 -0.537 RESID 181 (V): H 7.959 7.959 7.993 -0.034 RESID 182 (Q): N 115.912 115.912 118.111 -2.199 RESID 182 (Q): HA 3.982 3.982 3.990 -0.008 RESID 182 (Q): C 176.209 176.209 176.867 -0.658 RESID 182 (Q): CA 58.952 58.952 58.125 0.827 RESID 182 (Q): CB 29.156 29.156 28.711 0.445 RESID 182 (Q): H 8.373 8.373 7.972 0.401 RESID 183 (T): N 100.063 100.063 105.015 -4.952 RESID 183 (T): HA 4.585 4.585 4.422 0.163 RESID 183 (T): C 176.095 176.095 175.174 0.921 RESID 183 (T): CA 60.321 60.321 61.666 -1.345 RESID 183 (T): CB 71.074 71.074 70.142 0.932 RESID 183 (T): H 6.533 6.533 7.320 -0.787 RESID 184 (G): N 111.971 111.971 112.052 -0.081 RESID 184 (G): C 173.110 173.110 173.019 0.091 RESID 184 (G): CA 45.914 45.914 45.194 0.720 RESID 184 (G): H 8.490 8.490 8.199 0.291 RESID 185 (E): N 118.233 118.233 119.169 -0.936 RESID 185 (E): HA 4.320 4.320 4.682 -0.362 RESID 185 (E): C 175.662 175.662 175.273 0.389 RESID 185 (E): CA 55.482 55.482 53.803 1.679 RESID 185 (E): CB 31.430 31.430 32.198 -0.768 RESID 185 (E): H 7.600 7.600 7.711 -0.111 RESID 186 (I): N 123.086 123.086 123.788 -0.702 RESID 186 (I): HA 4.561 4.561 4.434 0.127 RESID 186 (I): C 177.050 177.050 176.830 0.220 RESID 186 (I): CA 59.694 59.694 60.249 -0.555 RESID 186 (I): CB 35.584 35.584 36.514 -0.930 RESID 186 (I): H 8.821 8.821 8.663 0.158 RESID 187 (I): N 123.581 123.581 124.019 -0.438 RESID 187 (I): HA 4.559 4.559 4.503 0.056 RESID 187 (I): C 175.495 175.495 174.542 0.953 RESID 187 (I): CA 60.955 60.955 61.997 -1.042 RESID 187 (I): CB 39.334 39.334 39.825 -0.491 RESID 187 (I): H 8.785 8.785 9.085 -0.300 RESID 188 (W): N 121.352 121.352 120.585 0.767 RESID 188 (W): HA 4.532 4.532 4.960 -0.428 RESID 188 (W): C 173.125 173.125 173.817 -0.692 RESID 188 (W): CA 59.075 59.075 57.590 1.485 RESID 188 (W): CB 31.348 31.348 33.370 -2.022 RESID 188 (W): H 7.691 7.691 7.944 -0.253 RESID 189 (S): N 121.263 121.263 117.287 3.976 RESID 189 (S): HA 4.536 4.536 3.860 0.676 RESID 189 (S): C 171.152 171.152 171.602 -0.450 RESID 189 (S): CA 56.768 56.768 56.227 0.541 RESID 189 (S): CB 65.792 65.792 66.176 -0.384 RESID 189 (S): H 6.981 6.981 7.533 -0.552 RESID 190 (G): N 107.507 107.507 105.131 2.376 RESID 190 (G): C 171.156 171.156 171.892 -0.736 RESID 190 (G): CA 45.040 45.040 45.051 -0.011 RESID 190 (G): H 7.815 7.815 8.223 -0.408 RESID 191 (K): N 119.422 119.422 117.901 1.521 RESID 191 (K): HA 5.649 5.649 5.509 0.140 RESID 191 (K): C 175.758 175.758 174.876 0.882 RESID 191 (K): CA 54.875 54.875 55.198 -0.323 RESID 191 (K): CB 36.761 36.761 36.434 0.327 RESID 191 (K): H 8.293 8.293 8.303 -0.010 RESID 192 (G): N 110.603 110.603 107.899 2.704 RESID 192 (G): C 171.192 171.192 173.015 -1.823 RESID 192 (G): CA 45.379 45.379 45.266 0.113 RESID 192 (G): H 8.914 8.914 8.430 0.484 RESID 193 (A): N 125.444 125.444 129.072 -3.628 RESID 193 (A): HA 4.685 4.685 5.001 -0.316 RESID 193 (A): C 176.861 176.861 177.482 -0.621 RESID 193 (A): CA 52.205 52.205 51.619 0.586 RESID 193 (A): CB 20.243 20.243 18.804 1.439 RESID 193 (A): H 8.360 8.360 8.380 -0.020 RESID 194 (V): N 122.659 122.659 121.212 1.447 RESID 194 (V): HA 4.220 4.220 4.282 -0.062 RESID 194 (V): C 175.385 175.385 174.598 0.787 RESID 194 (V): CA 61.252 61.252 60.338 0.914 RESID 194 (V): CB 32.846 32.846 33.901 -1.055 RESID 194 (V): H 8.279 8.279 8.797 -0.518 RESID 195 (S): N 122.496 122.496 117.331 5.165 RESID 195 (S): HA 4.769 4.769 4.468 0.301 RESID 195 (S): C 174.298 174.298 172.898 1.400 RESID 195 (S): CA 57.364 57.364 56.679 0.685 RESID 195 (S): CB 64.988 64.988 64.711 0.277 RESID 195 (S): H 9.140 9.140 7.879 1.261 RESID 196 (Q): N 122.315 122.315 120.738 1.577 RESID 196 (Q): HA 4.530 4.530 4.184 0.346 RESID 196 (Q): C 175.370 175.370 174.864 0.506 RESID 196 (Q): CA 56.084 56.084 54.961 1.123 RESID 196 (Q): CB 30.901 30.901 30.110 0.791 RESID 196 (Q): H 8.700 8.700 8.419 0.281 N HA C CA CB H RESID 4 (M): 2.123 0.252 1.128 -1.605 1.252 -0.204 RESID 5 (V): 4.482 -0.140 -0.561 -1.112 0.199 0.528 RESID 6 (G): 3.712 ----- -0.887 -0.540 ----- 0.301 RESID 7 (Q): 0.523 ----- 0.202 0.516 0.409 0.341 RESID 8 (R): 4.348 0.091 0.947 -0.726 1.004 -0.041 RESID 9 (E): 2.273 ----- -0.392 -0.565 -0.775 0.081 RESID 12 (P): ----- -0.258 0.945 -0.452 -0.798 ----- RESID 13 (V): 1.527 -0.539 1.200 1.766 -1.993 0.223 RESID 14 (E): 2.052 -0.159 -0.513 -0.931 -0.486 -0.428 RESID 15 (E): ----- -0.263 0.044 0.570 1.086 ----- RESID 16 (V): -0.774 -0.005 0.018 -0.492 0.561 -0.104 RESID 17 (K): -2.730 -0.096 0.004 0.476 -0.623 0.002 RESID 23 (P): ----- -0.038 0.436 0.166 -0.315 ----- RESID 24 (A): -2.200 -0.349 1.018 0.567 0.054 -0.143 RESID 25 (E): -2.277 0.080 -0.167 -0.627 -0.841 -0.461 RESID 29 (P): ----- -0.266 ----- 0.513 -0.155 ----- RESID 30 (V): 4.631 ----- ----- -1.570 1.158 0.076 RESID 31 (P): ----- ----- 0.286 ----- ----- ----- RESID 32 (T): 2.228 -0.206 0.643 0.807 -0.117 0.621 RESID 33 (V): -0.447 ----- 0.234 -0.108 -0.934 -0.294 RESID 34 (P): ----- -0.205 0.869 0.365 0.072 ----- RESID 35 (S): 0.880 0.229 0.089 -0.801 1.260 -0.324 RESID 36 (V): -0.383 ----- -0.527 -2.981 0.951 -0.120 RESID 37 (P): ----- -0.093 0.524 0.590 0.373 ----- RESID 38 (T): -1.520 0.057 -0.659 -0.888 0.995 0.092 RESID 39 (I): -1.493 0.205 -1.230 -0.984 1.067 -0.212 RESID 43 (P): ----- -0.088 0.722 0.150 -0.275 ----- RESID 44 (G): 0.047 ----- -0.200 -0.352 ----- 0.041 RESID 45 (P): ----- -0.244 0.450 0.083 -0.135 ----- RESID 46 (I): -2.207 0.043 -0.027 -0.560 0.402 -0.035 RESID 47 (E): 3.856 0.219 -0.080 -0.648 1.541 -0.092 RESID 48 (H): 0.173 0.090 -1.050 -0.695 -2.094 0.585 RESID 49 (E): 1.826 -0.222 0.541 1.012 -2.310 -0.283 RESID 50 (D): 1.776 -0.073 0.837 0.990 -0.139 0.187 RESID 51 (Q): 0.021 ----- 0.908 1.184 2.308 0.015 RESID 52 (T): 3.069 -0.354 -0.328 1.103 -0.645 0.392 RESID 53 (A): 0.747 -0.185 -0.615 0.085 -0.252 -0.120 RESID 57 (P): ----- -0.128 0.599 0.376 -0.409 ----- RESID 58 (H): 1.092 -0.210 -1.059 -0.605 -2.633 0.048 RESID 59 (I): 2.826 -0.256 -0.898 -0.103 -0.240 -0.333 RESID 60 (R): 2.790 -0.184 -0.388 -0.754 0.428 -0.251 RESID 61 (H): 2.762 -0.017 0.192 -0.898 -1.907 0.076 RESID 62 (Y): -1.419 -0.020 0.864 2.628 -1.959 -0.247 RESID 63 (D): -1.306 0.446 0.990 -1.400 -0.747 0.428 RESID 64 (W): -1.092 0.159 1.122 -0.672 0.655 -0.605 RESID 65 (N): 0.555 -0.222 -0.351 1.668 1.587 0.522 RESID 66 (G): 0.180 ----- 1.231 1.302 ----- 0.519 RESID 67 (A): -4.143 0.148 0.499 -0.034 0.668 -0.595 RESID 68 (M): -3.982 -0.295 -1.177 0.537 0.306 -0.005 RESID 69 (Q): 0.178 -0.046 -0.552 0.852 -0.928 0.706 RESID 70 (P): ----- 0.057 1.355 -0.086 -0.004 ----- RESID 71 (M): -1.015 -0.242 -1.110 0.912 1.298 -1.210 RESID 72 (V): -2.621 -0.145 -0.952 0.206 0.396 -0.511 RESID 73 (S): -1.200 -0.189 1.740 1.200 -0.235 -0.347 RESID 74 (K): 2.019 -0.161 -0.334 0.594 -0.220 0.112 RESID 75 (M): 2.869 -0.636 -0.033 0.935 0.698 -0.119 RESID 76 (L): -2.198 -0.463 0.591 2.074 -0.235 0.229 RESID 77 (G): -1.661 ----- 0.192 0.055 ----- 0.045 RESID 78 (A): 0.987 -0.285 1.215 0.942 -1.861 0.150 RESID 79 (D): 1.871 -0.248 1.064 1.164 -0.803 -0.196 RESID 80 (G): -2.477 ----- 1.389 0.271 ----- 0.465 RESID 81 (V): 1.606 -0.986 0.276 2.443 -2.242 0.129 RESID 82 (T): 1.232 -0.145 1.018 -0.036 -1.372 -0.122 RESID 83 (A): 3.801 0.267 0.102 -0.271 -0.093 0.177 RESID 84 (G): 0.043 ----- 0.641 0.485 ----- -0.067 RESID 85 (S): -0.518 0.289 -1.534 1.576 0.089 -0.016 RESID 86 (V): 0.633 0.616 1.726 1.658 -0.076 1.109 RESID 87 (L): -0.323 0.325 -0.245 0.843 4.497 0.335 RESID 88 (L): -0.836 0.044 -1.122 0.021 2.199 0.203 RESID 89 (V): 0.561 0.207 -0.498 -0.593 0.337 0.845 RESID 90 (D): -1.062 0.090 -0.270 0.066 -0.478 -0.212 RESID 91 (S): 0.095 -0.049 -1.033 -0.868 0.105 -0.578 RESID 92 (V): -1.386 -0.083 0.773 -1.644 -0.406 -1.091 RESID 93 (N): 4.233 0.008 0.771 0.017 -0.286 -0.225 RESID 94 (N): 3.122 -0.077 -0.762 0.660 -0.470 0.244 RESID 95 (R): 4.489 0.063 0.372 -0.714 -1.490 0.404 RESID 96 (T): -3.969 0.774 -1.205 -0.191 1.916 0.386 RESID 97 (N): -3.272 0.109 0.554 -0.390 -1.481 -0.477 RESID 98 (G): 2.190 ----- -0.376 0.355 ----- 0.684 RESID 99 (S): -0.195 -0.924 -0.893 1.425 -1.506 0.197 RESID 100 (L): 2.739 -0.253 -1.083 1.175 0.015 -0.827 RESID 101 (N): 0.588 -0.085 -0.380 0.353 -1.261 0.422 RESID 102 (A): 3.135 -0.168 1.036 0.076 -0.431 0.144 RESID 103 (A): 4.086 0.208 1.624 1.072 -0.835 0.661 RESID 104 (E): -0.530 0.125 1.514 -0.360 1.014 -0.932 RESID 105 (A): 1.752 -0.558 -1.201 0.518 -1.497 -0.515 RESID 106 (T): -0.977 -0.259 -0.559 0.053 0.178 -0.091 RESID 107 (E): -0.223 -0.006 -0.123 -0.329 -0.210 -0.009 RESID 108 (T): -1.501 -0.114 -0.738 0.995 -0.452 0.178 RESID 109 (L): 2.644 0.160 -0.753 -0.235 -0.120 -0.718 RESID 110 (R): -0.515 -0.169 -0.276 1.044 0.427 0.404 RESID 111 (N): -0.971 -0.113 0.256 0.296 -0.550 0.191 RESID 112 (A): -0.657 0.072 0.286 -0.236 -1.408 -0.124 RESID 113 (L): -0.955 -0.046 -1.668 -1.052 2.998 -0.856 RESID 114 (A): 0.055 0.307 -0.156 -0.710 0.271 0.278 RESID 115 (N): -0.322 0.080 -1.604 -1.217 0.364 0.034 RESID 116 (N): -0.277 -0.113 0.338 0.884 0.641 0.467 RESID 117 (G): -0.372 ----- -0.435 -0.369 ----- 0.609 RESID 118 (K): 1.961 -0.376 -0.142 1.511 -0.806 -0.289 RESID 119 (F): -6.806 -0.070 0.034 -0.393 2.143 0.456 RESID 120 (T): -0.894 -0.231 0.293 0.420 0.878 -0.524 RESID 121 (L): -0.012 -0.130 1.675 0.742 -0.967 0.513 RESID 122 (V): 2.683 -0.264 1.825 1.524 -0.897 0.243 RESID 123 (S): 7.888 -0.092 -1.122 1.955 0.587 1.099 RESID 124 (A): 0.383 -0.045 1.528 0.229 -0.174 0.327 RESID 125 (Q): 1.101 0.084 0.833 0.623 -0.046 -0.310 RESID 126 (Q): 3.253 -0.252 1.522 0.688 -0.842 0.332 RESID 127 (L): -1.437 -0.081 -0.139 -0.469 0.060 -0.601 RESID 128 (S): -0.057 ----- 0.568 0.796 -0.378 0.258 RESID 129 (M): -0.380 0.142 -0.206 0.077 0.279 0.266 RESID 130 (A): 0.281 0.319 0.619 -0.461 1.280 -0.801 RESID 131 (K): -1.701 -0.100 -1.084 1.199 0.421 -0.036 RESID 132 (Q): 0.171 -0.047 1.070 0.721 0.077 0.085 RESID 133 (Q): 1.986 0.035 -0.677 0.062 -0.412 -0.097 RESID 134 (L): 2.993 0.074 -1.071 -1.028 -0.076 -0.367 RESID 135 (G): 2.614 ----- -0.220 1.282 ----- -0.096 RESID 136 (L): -1.672 0.218 0.715 -1.335 -0.017 0.078 RESID 137 (S): 5.987 -0.117 1.079 0.344 -1.307 0.307 RESID 138 (P): ----- -0.079 0.977 0.813 -0.185 ----- RESID 139 (Q): -1.266 -0.002 0.103 -0.900 -0.760 0.170 RESID 140 (D): 2.010 0.109 0.257 -0.452 -0.010 -0.128 RESID 141 (S): 6.713 0.392 -0.434 -2.031 1.313 0.985 RESID 142 (L): 0.313 -0.093 -1.093 -1.357 -0.784 0.147 RESID 143 (G): 1.572 ----- 0.547 0.377 ----- -0.447 RESID 144 (T): -0.731 -0.168 1.297 1.372 -1.074 0.139 RESID 145 (R): 0.400 -0.196 -1.228 0.674 0.265 -0.133 RESID 146 (S): -1.178 -0.193 1.198 0.006 -0.240 -0.297 RESID 147 (K): 0.715 0.032 -0.780 -0.433 -0.097 -0.480 RESID 148 (A): -1.811 -0.131 -0.019 0.380 0.875 -0.452 RESID 149 (I): -2.271 -0.084 -0.558 -0.510 -0.171 -0.525 RESID 150 (G): -1.458 ----- 0.809 0.034 ----- -0.726 RESID 151 (I): -0.309 -0.022 -0.432 0.257 -0.629 0.373 RESID 152 (A): -1.093 -0.077 0.186 -0.317 1.027 -0.140 RESID 153 (R): 1.338 -0.086 1.220 1.036 -0.484 0.289 RESID 154 (N): 2.924 -0.150 0.628 1.790 0.810 -0.175 RESID 155 (V): -7.814 0.313 -1.089 -1.399 -0.904 0.131 RESID 156 (G): 1.405 ----- 1.283 0.729 ----- -0.268 RESID 157 (A): -0.881 -0.530 0.836 1.085 -1.621 0.237 RESID 158 (H): 2.644 -0.418 0.010 -1.582 -0.585 -0.395 RESID 159 (Y): 0.053 0.947 -0.224 -1.896 2.062 -0.145 RESID 160 (V): 2.227 0.095 -1.022 -0.364 -1.198 -0.063 RESID 161 (L): -1.066 0.198 0.020 -0.416 2.661 -0.294 RESID 162 (Y): 0.762 -0.125 -0.004 -1.300 2.626 -0.190 RESID 163 (S): -2.414 0.139 0.002 1.943 2.190 0.406 RESID 164 (S): -1.262 0.171 -0.255 -1.051 0.141 0.526 RESID 165 (A): 5.228 -0.221 -1.274 -1.428 -2.693 0.488 RESID 166 (S): 0.165 -0.378 -1.494 1.105 1.864 0.495 RESID 167 (G): -2.667 ----- 0.086 -0.626 ----- -0.554 RESID 168 (N): 1.970 -0.473 2.092 1.189 -0.744 0.513 RESID 169 (V): 0.898 -0.223 -1.506 -0.503 -0.402 0.154 RESID 170 (N): 1.536 0.214 2.254 -0.276 -0.160 -0.016 RESID 171 (A): 0.707 0.301 -2.051 1.599 -1.724 0.558 RESID 172 (P): ----- -0.498 -0.879 1.990 -0.556 ----- RESID 173 (T): -0.809 0.125 -0.128 -1.069 0.935 -0.110 RESID 174 (L): -1.236 -0.029 -1.092 -0.536 2.157 0.023 RESID 175 (Q): -3.246 0.556 -0.154 -1.363 2.905 0.186 RESID 176 (M): -2.027 0.202 -0.389 -0.175 1.534 -0.304 RESID 177 (Q): -2.348 0.367 -0.178 -0.521 0.704 0.126 RESID 178 (L): -3.962 -0.212 -1.091 -0.173 1.711 -0.186 RESID 179 (M): 2.037 0.029 0.880 -0.374 3.010 1.235 RESID 180 (L): 2.062 0.537 0.527 -0.775 1.858 -0.045 RESID 181 (V): 4.890 -0.561 -0.311 2.814 -0.537 -0.034 RESID 182 (Q): -2.199 -0.008 -0.658 0.827 0.445 0.401 RESID 183 (T): -4.952 0.163 0.921 -1.345 0.932 -0.787 RESID 184 (G): -0.081 ----- 0.091 0.720 ----- 0.291 RESID 185 (E): -0.936 -0.362 0.389 1.679 -0.768 -0.111 RESID 186 (I): -0.702 0.127 0.220 -0.555 -0.930 0.158 RESID 187 (I): -0.438 0.056 0.953 -1.042 -0.491 -0.300 RESID 188 (W): 0.767 -0.428 -0.692 1.485 -2.022 -0.253 RESID 189 (S): 3.976 0.676 -0.450 0.541 -0.384 -0.552 RESID 190 (G): 2.376 ----- -0.736 -0.011 ----- -0.408 RESID 191 (K): 1.521 0.140 0.882 -0.323 0.327 -0.010 RESID 192 (G): 2.704 ----- -1.823 0.113 ----- 0.484 RESID 193 (A): -3.628 -0.316 -0.621 0.586 1.439 -0.020 RESID 194 (V): 1.447 -0.062 0.787 0.914 -1.055 -0.518 RESID 195 (S): 5.165 0.301 1.400 0.685 0.277 1.261 RESID 196 (Q): 1.577 0.346 0.506 1.123 0.791 0.281 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 164 Average Difference: -0.409 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 186 Average Difference: 0.017 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 176 Average Difference: -0.067 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 177 Average Difference: -0.121 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 161 Average Difference: -0.042 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 164 Average Difference: -0.016 +/- 0.433 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.728 -0.054 RESID 3 (H): C 173.984 173.984 175.153 -1.169 RESID 3 (H): CA 55.399 55.399 55.750 -0.351 RESID 3 (H): CB 29.078 29.078 31.402 -2.325 RESID 4 (M): N 122.806 122.806 117.631 5.175 RESID 4 (M): HA 4.485 4.485 4.098 0.387 RESID 4 (M): C 175.849 175.849 174.936 0.913 RESID 4 (M): CA 55.353 55.353 56.457 -1.104 RESID 4 (M): CB 33.158 33.158 30.661 2.497 RESID 4 (M): H 8.424 8.424 8.916 -0.492 RESID 5 (V): N 122.038 122.038 117.907 4.131 RESID 5 (V): HA 4.075 4.075 4.483 -0.408 RESID 5 (V): C 176.576 176.576 176.598 -0.022 RESID 5 (V): CA 62.630 62.630 63.241 -0.611 RESID 5 (V): CB 32.769 32.769 32.657 0.112 RESID 5 (V): H 8.226 8.226 8.055 0.171 RESID 6 (G): N 112.836 112.836 105.957 6.879 RESID 6 (G): C 173.893 173.893 173.543 0.350 RESID 6 (G): CA 45.246 45.246 45.339 -0.093 RESID 6 (G): H 8.502 8.502 7.803 0.699 RESID 7 (Q): N 119.793 119.793 118.905 0.888 RESID 7 (Q): C 175.757 175.757 175.830 -0.073 RESID 7 (Q): CA 55.645 55.645 57.483 -1.838 RESID 7 (Q): CB 29.790 29.790 27.782 2.009 RESID 7 (Q): H 8.116 8.116 8.388 -0.272 RESID 8 (R): N 122.587 122.587 120.191 2.396 RESID 8 (R): HA 4.313 4.313 4.105 0.208 RESID 8 (R): C 175.932 175.932 175.099 0.833 RESID 8 (R): CA 56.069 56.069 56.532 -0.463 RESID 8 (R): CB 30.942 30.942 29.546 1.396 RESID 8 (R): H 8.398 8.398 8.179 0.219 RESID 9 (E): N 123.302 123.302 121.116 2.186 RESID 9 (E): C 174.195 174.195 174.943 -0.748 RESID 9 (E): CA 54.026 54.026 53.621 0.405 RESID 9 (E): CB 29.231 29.231 30.681 -1.450 RESID 9 (E): H 8.391 8.391 8.229 0.162 RESID 12 (P): HA 4.419 4.419 4.454 -0.035 RESID 12 (P): C 176.901 176.901 176.343 0.558 RESID 12 (P): CA 63.035 63.035 62.353 0.682 RESID 12 (P): CB 32.013 32.013 32.511 -0.498 RESID 13 (V): N 120.126 120.126 117.227 2.899 RESID 13 (V): HA 4.045 4.045 4.333 -0.288 RESID 13 (V): C 176.109 176.109 175.461 0.648 RESID 13 (V): CA 62.376 62.376 62.161 0.214 RESID 13 (V): CB 32.756 32.756 32.758 -0.002 RESID 13 (V): H 8.122 8.122 8.170 -0.048 RESID 14 (E): N 124.120 124.120 122.970 1.150 RESID 14 (E): HA 4.318 4.318 4.374 -0.056 RESID 14 (E): C 175.866 175.866 174.914 0.952 RESID 14 (E): CA 55.975 55.975 55.945 0.030 RESID 14 (E): CB 29.928 29.928 31.321 -1.393 RESID 14 (E): H 8.363 8.363 8.296 0.067 RESID 15 (E): HA 4.306 4.306 4.190 0.116 RESID 15 (E): C 175.899 175.899 175.217 0.682 RESID 15 (E): CA 56.101 56.101 56.466 -0.365 RESID 15 (E): CB 29.999 29.999 30.290 -0.290 RESID 16 (V): N 122.468 122.468 122.618 -0.150 RESID 16 (V): HA 4.057 4.057 3.974 0.083 RESID 16 (V): C 175.740 175.740 175.778 -0.038 RESID 16 (V): CA 62.320 62.320 63.158 -0.838 RESID 16 (V): CB 32.687 32.687 31.768 0.919 RESID 16 (V): H 8.176 8.176 8.253 -0.077 RESID 17 (K): N 126.968 126.968 130.444 -3.476 RESID 17 (K): HA 4.597 4.597 4.570 0.027 RESID 17 (K): C 174.199 174.199 175.125 -0.926 RESID 17 (K): CA 53.895 53.895 53.932 -0.037 RESID 17 (K): CB 32.620 32.620 32.328 0.292 RESID 17 (K): H 8.369 8.369 8.373 -0.004 RESID 23 (P): HA 4.382 4.382 4.439 -0.057 RESID 23 (P): C 176.407 176.407 175.379 1.028 RESID 23 (P): CA 63.038 63.038 63.155 -0.117 RESID 23 (P): CB 32.117 32.117 32.194 -0.077 RESID 24 (A): N 124.440 124.440 124.884 -0.444 RESID 24 (A): HA 4.278 4.278 4.608 -0.330 RESID 24 (A): C 177.471 177.471 176.699 0.772 RESID 24 (A): CA 52.324 52.324 51.880 0.444 RESID 24 (A): CB 19.340 19.340 20.575 -1.235 RESID 24 (A): H 8.345 8.345 8.321 0.024 RESID 25 (E): N 120.662 120.662 126.167 -5.505 RESID 25 (E): HA 4.612 4.612 4.615 -0.003 RESID 25 (E): C 174.313 174.313 175.220 -0.907 RESID 25 (E): CA 53.742 53.742 54.285 -0.543 RESID 25 (E): CB 29.088 29.088 30.023 -0.935 RESID 25 (E): H 8.219 8.219 8.461 -0.242 RESID 29 (P): HA 4.419 4.419 4.487 -0.068 RESID 29 (P): CA 62.995 62.995 63.192 -0.197 RESID 29 (P): CB 32.062 32.062 31.503 0.559 RESID 30 (V): N 121.551 121.551 123.547 -1.996 RESID 30 (V): CA 59.806 59.806 58.353 1.453 RESID 30 (V): CB 32.511 32.511 32.786 -0.275 RESID 30 (V): H 8.161 8.161 8.051 0.110 RESID 31 (P): C 176.894 176.894 176.474 0.420 RESID 32 (T): N 115.226 115.226 117.473 -2.247 RESID 32 (T): HA 4.276 4.276 4.285 -0.009 RESID 32 (T): C 174.345 174.345 175.007 -0.662 RESID 32 (T): CA 61.925 61.925 61.702 0.223 RESID 32 (T): CB 69.930 69.930 70.056 -0.126 RESID 32 (T): H 8.184 8.184 8.155 0.029 RESID 33 (V): N 123.624 123.624 120.611 3.013 RESID 33 (V): C 174.291 174.291 174.365 -0.074 RESID 33 (V): CA 59.600 59.600 60.005 -0.405 RESID 33 (V): CB 32.697 32.697 30.826 1.871 RESID 33 (V): H 8.097 8.097 8.178 -0.081 RESID 34 (P): HA 4.425 4.425 4.484 -0.059 RESID 34 (P): C 176.745 176.745 175.846 0.899 RESID 34 (P): CA 63.203 63.203 62.967 0.236 RESID 34 (P): CB 32.217 32.217 32.445 -0.228 RESID 35 (S): N 116.407 116.407 115.963 0.444 RESID 35 (S): HA 4.427 4.427 4.496 -0.069 RESID 35 (S): C 174.178 174.178 174.384 -0.206 RESID 35 (S): CA 58.196 58.196 57.579 0.617 RESID 35 (S): CB 63.911 63.911 63.763 0.148 RESID 35 (S): H 8.316 8.316 8.166 0.150 RESID 36 (V): N 122.591 122.591 124.673 -2.082 RESID 36 (V): C 174.385 174.385 175.077 -0.692 RESID 36 (V): CA 59.656 59.656 61.010 -1.354 RESID 36 (V): CB 32.719 32.719 32.177 0.542 RESID 36 (V): H 8.047 8.047 8.434 -0.387 RESID 37 (P): HA 4.421 4.421 4.536 -0.115 RESID 37 (P): C 176.894 176.894 175.863 1.031 RESID 37 (P): CA 63.203 63.203 62.806 0.397 RESID 37 (P): CB 32.217 32.217 32.297 -0.080 RESID 38 (T): N 115.193 115.193 116.255 -1.062 RESID 38 (T): HA 4.273 4.273 4.357 -0.084 RESID 38 (T): C 174.267 174.267 174.541 -0.274 RESID 38 (T): CA 61.924 61.924 62.683 -0.759 RESID 38 (T): CB 69.928 69.928 69.094 0.834 RESID 38 (T): H 8.185 8.185 8.219 -0.034 RESID 39 (I): N 124.643 124.643 126.186 -1.543 RESID 39 (I): HA 4.488 4.488 4.404 0.084 RESID 39 (I): C 174.378 174.378 174.739 -0.361 RESID 39 (I): CA 58.549 58.549 58.796 -0.247 RESID 39 (I): CB 38.787 38.787 38.479 0.308 RESID 39 (I): H 8.105 8.105 8.358 -0.253 RESID 43 (P): HA 4.436 4.436 4.559 -0.123 RESID 43 (P): C 177.013 177.013 177.073 -0.060 RESID 43 (P): CA 63.271 63.271 62.772 0.499 RESID 43 (P): CB 32.178 32.178 32.274 -0.096 RESID 44 (G): N 109.111 109.111 109.920 -0.809 RESID 44 (G): C 171.702 171.702 173.495 -1.793 RESID 44 (G): CA 44.517 44.517 43.988 0.529 RESID 44 (G): H 8.193 8.193 8.213 -0.020 RESID 45 (P): HA 4.424 4.424 4.513 -0.089 RESID 45 (P): C 176.988 176.988 176.751 0.237 RESID 45 (P): CA 63.072 63.072 62.926 0.146 RESID 45 (P): CB 32.063 32.063 32.376 -0.313 RESID 46 (I): N 120.850 120.850 123.676 -2.826 RESID 46 (I): HA 4.097 4.097 4.014 0.083 RESID 46 (I): C 176.217 176.217 176.456 -0.239 RESID 46 (I): CA 61.129 61.129 61.858 -0.729 RESID 46 (I): CB 38.700 38.700 38.176 0.524 RESID 46 (I): H 8.165 8.165 8.134 0.031 RESID 47 (E): N 124.520 124.520 120.663 3.857 RESID 47 (E): HA 4.288 4.288 4.120 0.168 RESID 47 (E): C 175.841 175.841 175.833 0.008 RESID 47 (E): CA 56.080 56.080 56.175 -0.095 RESID 47 (E): CB 29.777 29.777 29.502 0.275 RESID 47 (E): H 8.356 8.356 8.307 0.049 RESID 48 (H): N 119.469 119.469 120.816 -1.347 RESID 48 (H): HA 4.673 4.673 4.758 -0.085 RESID 48 (H): C 174.208 174.208 174.822 -0.614 RESID 48 (H): CA 55.247 55.247 55.610 -0.363 RESID 48 (H): CB 29.080 29.080 31.279 -2.199 RESID 48 (H): H 8.490 8.490 8.044 0.446 RESID 49 (E): N 122.320 122.320 121.268 1.052 RESID 49 (E): HA 4.313 4.313 4.465 -0.152 RESID 49 (E): C 175.778 175.778 175.821 -0.043 RESID 49 (E): CA 56.281 56.281 55.223 1.058 RESID 49 (E): CB 29.736 29.736 31.464 -1.728 RESID 49 (E): H 8.494 8.494 8.801 -0.307 RESID 50 (D): N 121.363 121.363 121.533 -0.170 RESID 50 (D): HA 4.598 4.598 4.751 -0.153 RESID 50 (D): C 176.075 176.075 175.306 0.769 RESID 50 (D): CA 54.220 54.220 53.882 0.338 RESID 50 (D): CB 40.686 40.686 39.660 1.026 RESID 50 (D): H 8.504 8.504 8.692 -0.188 RESID 51 (Q): N 120.912 120.912 121.904 -0.992 RESID 51 (Q): C 176.088 176.088 175.458 0.630 RESID 51 (Q): CA 55.993 55.993 55.697 0.296 RESID 51 (Q): CB 29.448 29.448 28.810 0.638 RESID 51 (Q): H 8.378 8.378 8.084 0.294 RESID 52 (T): N 115.165 115.165 115.686 -0.521 RESID 52 (T): HA 4.272 4.272 4.502 -0.230 RESID 52 (T): C 173.951 173.951 174.251 -0.300 RESID 52 (T): CA 61.933 61.933 61.068 0.865 RESID 52 (T): CB 69.862 69.862 69.964 -0.102 RESID 52 (T): H 8.185 8.185 8.242 -0.057 RESID 53 (A): N 127.799 127.799 124.325 3.474 RESID 53 (A): HA 4.571 4.571 4.814 -0.243 RESID 53 (A): C 174.813 174.813 175.227 -0.414 RESID 53 (A): CA 50.362 50.362 50.847 -0.485 RESID 53 (A): CB 18.247 18.247 18.261 -0.014 RESID 53 (A): H 8.164 8.164 8.670 -0.506 RESID 57 (P): HA 4.366 4.366 4.459 -0.093 RESID 57 (P): C 176.585 176.585 175.914 0.671 RESID 57 (P): CA 62.976 62.976 62.492 0.484 RESID 57 (P): CB 32.120 32.120 32.511 -0.391 RESID 58 (H): N 118.990 118.990 116.863 2.127 RESID 58 (H): HA 4.674 4.674 4.876 -0.202 RESID 58 (H): C 173.957 173.957 174.947 -0.990 RESID 58 (H): CA 55.075 55.075 55.635 -0.560 RESID 58 (H): CB 29.079 29.079 31.958 -2.879 RESID 58 (H): H 8.486 8.486 8.398 0.088 RESID 59 (I): N 123.937 123.937 121.204 2.733 RESID 59 (I): HA 4.068 4.068 4.371 -0.303 RESID 59 (I): C 175.517 175.517 176.289 -0.772 RESID 59 (I): CA 60.640 60.640 60.789 -0.149 RESID 59 (I): CB 38.691 38.691 39.104 -0.413 RESID 59 (I): H 8.187 8.187 8.594 -0.407 RESID 60 (R): N 125.434 125.434 122.919 2.515 RESID 60 (R): HA 4.205 4.205 4.339 -0.134 RESID 60 (R): C 174.903 174.903 175.331 -0.428 RESID 60 (R): CA 55.609 55.609 56.833 -1.224 RESID 60 (R): CB 31.425 31.425 30.790 0.635 RESID 60 (R): H 8.303 8.303 8.510 -0.207 RESID 61 (H): N 119.416 119.416 116.440 2.976 RESID 61 (H): HA 4.872 4.872 4.951 -0.079 RESID 61 (H): C 173.552 173.552 173.457 0.095 RESID 61 (H): CA 54.172 54.172 55.151 -0.979 RESID 61 (H): CB 30.510 30.510 32.438 -1.928 RESID 61 (H): H 8.535 8.535 8.464 0.071 RESID 62 (Y): N 120.068 120.068 121.321 -1.253 RESID 62 (Y): HA 4.477 4.477 4.482 -0.005 RESID 62 (Y): C 175.754 175.754 174.894 0.860 RESID 62 (Y): CA 57.322 57.322 54.703 2.619 RESID 62 (Y): CB 38.989 38.989 40.945 -1.956 RESID 62 (Y): H 8.689 8.689 8.985 -0.296 RESID 63 (D): N 121.402 121.402 122.635 -1.233 RESID 63 (D): HA 5.013 5.013 4.531 0.482 RESID 63 (D): C 177.664 177.664 176.594 1.070 RESID 63 (D): CA 51.243 51.243 52.766 -1.522 RESID 63 (D): CB 38.148 38.148 38.856 -0.709 RESID 63 (D): H 8.625 8.625 8.228 0.397 RESID 64 (W): N 124.289 124.289 125.293 -1.004 RESID 64 (W): HA 4.407 4.407 4.251 0.156 RESID 64 (W): C 179.011 179.011 178.059 0.952 RESID 64 (W): CA 60.455 60.455 60.968 -0.513 RESID 64 (W): CB 29.994 29.994 29.453 0.541 RESID 64 (W): H 7.801 7.801 8.510 -0.709 RESID 65 (N): N 117.954 117.954 117.531 0.423 RESID 65 (N): HA 4.211 4.211 4.441 -0.230 RESID 65 (N): C 177.015 177.015 177.558 -0.543 RESID 65 (N): CA 57.907 57.907 56.347 1.560 RESID 65 (N): CB 39.560 39.560 38.063 1.497 RESID 65 (N): H 9.399 9.399 8.927 0.472 RESID 66 (G): N 106.308 106.308 106.598 -0.290 RESID 66 (G): C 175.349 175.349 174.248 1.101 RESID 66 (G): CA 47.020 47.020 45.724 1.296 RESID 66 (G): H 8.333 8.333 7.968 0.365 RESID 67 (A): N 119.330 119.330 123.168 -3.838 RESID 67 (A): HA 4.547 4.547 4.421 0.126 RESID 67 (A): C 179.562 179.562 178.894 0.668 RESID 67 (A): CA 53.422 53.422 53.486 -0.063 RESID 67 (A): CB 20.778 20.778 19.735 1.043 RESID 67 (A): H 7.123 7.123 7.868 -0.745 RESID 68 (M): N 114.685 114.685 118.790 -4.105 RESID 68 (M): HA 4.018 4.018 4.302 -0.284 RESID 68 (M): C 177.663 177.663 178.860 -1.197 RESID 68 (M): CA 59.740 59.740 59.199 0.541 RESID 68 (M): CB 33.145 33.145 32.803 0.342 RESID 68 (M): H 8.717 8.717 8.787 -0.070 RESID 69 (Q): N 118.509 118.509 118.214 0.295 RESID 69 (Q): HA 4.032 4.032 4.071 -0.039 RESID 69 (Q): C 175.803 175.803 176.342 -0.539 RESID 69 (Q): CA 61.868 61.868 61.001 0.867 RESID 69 (Q): CB 25.159 25.159 26.020 -0.861 RESID 69 (Q): H 8.711 8.711 8.007 0.704 RESID 70 (P): HA 4.408 4.408 4.350 0.058 RESID 70 (P): C 179.663 179.663 178.571 1.092 RESID 70 (P): CA 65.622 65.622 65.660 -0.038 RESID 70 (P): CB 31.139 31.139 31.280 -0.141 RESID 71 (M): N 116.081 116.081 116.961 -0.880 RESID 71 (M): HA 4.158 4.158 4.438 -0.280 RESID 71 (M): C 177.129 177.129 178.093 -0.964 RESID 71 (M): CA 59.926 59.926 58.993 0.933 RESID 71 (M): CB 34.221 34.221 33.099 1.122 RESID 71 (M): H 6.676 6.676 7.948 -1.272 RESID 72 (V): N 118.411 118.411 120.989 -2.578 RESID 72 (V): HA 3.293 3.293 3.500 -0.207 RESID 72 (V): C 177.179 177.179 178.644 -1.465 RESID 72 (V): CA 66.777 66.777 65.833 0.944 RESID 72 (V): CB 31.349 31.349 30.282 1.067 RESID 72 (V): H 8.362 8.362 8.977 -0.615 RESID 73 (S): N 112.325 112.325 114.239 -1.914 RESID 73 (S): HA 4.007 4.007 4.122 -0.115 RESID 73 (S): C 177.098 177.098 175.704 1.394 RESID 73 (S): CA 62.030 62.030 61.363 0.667 RESID 73 (S): CB 62.717 62.717 63.020 -0.303 RESID 73 (S): H 7.751 7.751 8.441 -0.690 RESID 74 (K): N 120.769 120.769 118.558 2.211 RESID 74 (K): HA 4.012 4.012 4.273 -0.261 RESID 74 (K): C 178.827 178.827 179.429 -0.602 RESID 74 (K): CA 58.879 58.879 58.255 0.624 RESID 74 (K): CB 32.532 32.532 32.869 -0.337 RESID 74 (K): H 7.402 7.402 7.285 0.117 RESID 75 (M): N 122.438 122.438 119.542 2.896 RESID 75 (M): HA 1.930 1.930 2.603 -0.673 RESID 75 (M): C 177.036 177.036 176.899 0.137 RESID 75 (M): CA 58.624 58.624 57.639 0.985 RESID 75 (M): CB 32.344 32.344 31.567 0.777 RESID 75 (M): H 7.737 7.737 7.866 -0.129 RESID 76 (L): N 114.339 114.339 117.100 -2.761 RESID 76 (L): HA 3.737 3.737 4.297 -0.560 RESID 76 (L): C 177.596 177.596 176.892 0.704 RESID 76 (L): CA 56.513 56.513 54.538 1.976 RESID 76 (L): CB 41.591 41.591 41.958 -0.367 RESID 76 (L): H 7.497 7.497 7.372 0.125 RESID 77 (G): N 104.177 104.177 106.043 -1.866 RESID 77 (G): C 174.095 174.095 173.880 0.215 RESID 77 (G): CA 44.540 44.540 44.461 0.079 RESID 77 (G): H 7.297 7.297 7.364 -0.067 RESID 78 (A): N 124.611 124.611 123.592 1.019 RESID 78 (A): HA 4.325 4.325 4.653 -0.328 RESID 78 (A): C 177.664 177.664 176.741 0.923 RESID 78 (A): CA 52.321 52.321 51.520 0.801 RESID 78 (A): CB 19.084 19.084 21.013 -1.929 RESID 78 (A): H 7.285 7.285 7.117 0.168 RESID 79 (D): N 121.546 121.546 120.997 0.549 RESID 79 (D): HA 4.427 4.427 4.690 -0.263 RESID 79 (D): C 177.171 177.171 176.013 1.158 RESID 79 (D): CA 55.605 55.605 55.547 0.058 RESID 79 (D): CB 40.492 40.492 41.088 -0.596 RESID 79 (D): H 8.538 8.538 8.770 -0.232 RESID 80 (G): N 109.725 109.725 110.464 -0.739 RESID 80 (G): C 174.559 174.559 173.595 0.964 RESID 80 (G): CA 45.405 45.405 44.918 0.487 RESID 80 (G): H 8.610 8.610 8.168 0.442 RESID 81 (V): N 122.083 122.083 121.128 0.955 RESID 81 (V): HA 3.800 3.800 4.744 -0.944 RESID 81 (V): C 175.283 175.283 174.861 0.422 RESID 81 (V): CA 63.250 63.250 60.561 2.689 RESID 81 (V): CB 31.402 31.402 33.784 -2.382 RESID 81 (V): H 7.489 7.489 7.480 0.009 RESID 82 (T): N 122.356 122.356 121.626 0.730 RESID 82 (T): HA 4.396 4.396 4.525 -0.129 RESID 82 (T): C 174.325 174.325 173.208 1.117 RESID 82 (T): CA 61.072 61.072 61.017 0.055 RESID 82 (T): CB 70.156 70.156 71.911 -1.755 RESID 82 (T): H 7.864 7.864 7.989 -0.125 RESID 83 (A): N 130.021 130.021 127.598 2.423 RESID 83 (A): HA 3.973 3.973 3.800 0.173 RESID 83 (A): C 177.978 177.978 178.293 -0.315 RESID 83 (A): CA 52.948 52.948 52.704 0.244 RESID 83 (A): CB 18.468 18.468 18.384 0.084 RESID 83 (A): H 8.729 8.729 8.590 0.139 RESID 84 (G): N 110.093 110.093 111.811 -1.718 RESID 84 (G): C 174.787 174.787 173.808 0.979 RESID 84 (G): CA 45.210 45.210 44.578 0.632 RESID 84 (G): H 8.675 8.675 9.065 -0.390 RESID 85 (S): N 115.189 115.189 115.568 -0.379 RESID 85 (S): HA 4.569 4.569 4.324 0.245 RESID 85 (S): C 172.491 172.491 173.950 -1.459 RESID 85 (S): CA 59.099 59.099 57.172 1.927 RESID 85 (S): CB 65.399 65.399 65.429 -0.030 RESID 85 (S): H 7.452 7.452 7.479 -0.027 RESID 86 (V): N 124.331 124.331 123.726 0.605 RESID 86 (V): HA 4.879 4.879 4.354 0.525 RESID 86 (V): C 176.013 176.013 174.274 1.739 RESID 86 (V): CA 62.853 62.853 61.313 1.540 RESID 86 (V): CB 32.239 32.239 32.331 -0.092 RESID 86 (V): H 9.431 9.431 8.281 1.150 RESID 87 (L): N 130.783 130.783 131.030 -0.247 RESID 87 (L): HA 4.810 4.810 4.518 0.292 RESID 87 (L): C 173.896 173.896 174.268 -0.372 RESID 87 (L): CA 53.442 53.442 52.555 0.887 RESID 87 (L): CB 46.178 46.178 41.666 4.512 RESID 87 (L): H 9.198 9.198 8.802 0.396 RESID 88 (L): N 128.383 128.383 129.740 -1.357 RESID 88 (L): HA 4.453 4.453 4.374 0.079 RESID 88 (L): C 173.805 173.805 175.655 -1.850 RESID 88 (L): CA 54.418 54.418 54.378 0.040 RESID 88 (L): CB 43.743 43.743 41.019 2.724 RESID 88 (L): H 8.309 8.309 7.967 0.342 RESID 89 (V): N 128.767 128.767 125.348 3.419 RESID 89 (V): HA 3.950 3.950 4.020 -0.070 RESID 89 (V): C 174.512 174.512 175.074 -0.562 RESID 89 (V): CA 62.122 62.122 61.550 0.572 RESID 89 (V): CB 32.017 32.017 31.806 0.211 RESID 89 (V): H 8.767 8.767 7.871 0.896 RESID 90 (D): N 126.887 126.887 128.465 -1.578 RESID 90 (D): HA 4.583 4.583 4.594 -0.011 RESID 90 (D): C 175.333 175.333 175.045 0.288 RESID 90 (D): CA 53.311 53.311 53.236 0.075 RESID 90 (D): CB 42.066 42.066 42.915 -0.849 RESID 90 (D): H 7.857 7.857 8.611 -0.754 RESID 91 (S): N 116.168 116.168 114.142 2.026 RESID 91 (S): HA 4.238 4.238 4.446 -0.208 RESID 91 (S): C 174.271 174.271 175.318 -1.047 RESID 91 (S): CA 58.589 58.589 59.540 -0.951 RESID 91 (S): CB 63.647 63.647 63.583 0.064 RESID 91 (S): H 7.701 7.701 8.251 -0.550 RESID 92 (V): N 124.074 124.074 123.567 0.507 RESID 92 (V): HA 3.711 3.711 3.850 -0.139 RESID 92 (V): C 175.840 175.840 176.065 -0.225 RESID 92 (V): CA 62.687 62.687 63.595 -0.908 RESID 92 (V): CB 31.163 31.163 31.722 -0.559 RESID 92 (V): H 7.869 7.869 8.978 -1.109 RESID 93 (N): N 126.619 126.619 124.723 1.896 RESID 93 (N): HA 4.689 4.689 4.681 0.008 RESID 93 (N): C 174.982 174.982 174.198 0.784 RESID 93 (N): CA 52.616 52.616 52.460 0.156 RESID 93 (N): CB 40.407 40.407 40.811 -0.404 RESID 93 (N): H 8.336 8.336 8.553 -0.217 RESID 94 (N): N 122.103 122.103 118.965 3.138 RESID 94 (N): HA 4.870 4.870 4.908 -0.038 RESID 94 (N): C 174.382 174.382 175.210 -0.828 RESID 94 (N): CA 53.069 53.069 52.591 0.478 RESID 94 (N): CB 38.126 38.126 38.489 -0.363 RESID 94 (N): H 9.086 9.086 8.777 0.309 RESID 95 (R): N 128.351 128.351 124.078 4.273 RESID 95 (R): HA 4.766 4.766 4.676 0.090 RESID 95 (R): C 177.101 177.101 176.943 0.158 RESID 95 (R): CA 54.709 54.709 55.429 -0.720 RESID 95 (R): CB 29.410 29.410 30.942 -1.532 RESID 95 (R): H 9.282 9.282 8.942 0.340 RESID 96 (T): N 111.421 111.421 115.663 -4.242 RESID 96 (T): HA 4.881 4.881 4.096 0.785 RESID 96 (T): C 174.207 174.207 175.084 -0.877 RESID 96 (T): CA 61.844 61.844 62.437 -0.593 RESID 96 (T): CB 71.436 71.436 69.842 1.594 RESID 96 (T): H 7.879 7.879 7.515 0.364 RESID 97 (N): N 115.266 115.266 118.090 -2.824 RESID 97 (N): HA 4.717 4.717 4.628 0.089 RESID 97 (N): C 175.369 175.369 174.633 0.736 RESID 97 (N): CA 52.774 52.774 53.396 -0.622 RESID 97 (N): CB 37.321 37.321 38.901 -1.580 RESID 97 (N): H 8.256 8.256 8.623 -0.367 RESID 98 (G): N 108.006 108.006 106.406 1.600 RESID 98 (G): C 171.871 171.871 172.304 -0.433 RESID 98 (G): CA 45.397 45.397 44.694 0.703 RESID 98 (G): H 8.190 8.190 7.423 0.767 RESID 99 (S): N 116.352 116.352 115.917 0.435 RESID 99 (S): HA 4.451 4.451 5.448 -0.997 RESID 99 (S): C 172.970 172.970 173.481 -0.511 RESID 99 (S): CA 58.220 58.220 56.545 1.675 RESID 99 (S): CB 63.832 63.832 64.868 -1.036 RESID 99 (S): H 8.513 8.513 8.260 0.253 RESID 100 (L): N 121.645 121.645 118.442 3.203 RESID 100 (L): HA 4.621 4.621 4.959 -0.338 RESID 100 (L): C 175.209 175.209 176.444 -1.235 RESID 100 (L): CA 54.669 54.669 53.797 0.872 RESID 100 (L): CB 45.025 45.025 45.109 -0.084 RESID 100 (L): H 7.654 7.654 8.436 -0.782 RESID 101 (N): N 120.626 120.626 119.845 0.781 RESID 101 (N): HA 4.922 4.922 4.750 0.172 RESID 101 (N): C 175.370 175.370 175.528 -0.158 RESID 101 (N): CA 52.275 52.275 52.385 -0.110 RESID 101 (N): CB 36.776 36.776 37.913 -1.137 RESID 101 (N): H 9.196 9.196 8.852 0.344 RESID 102 (A): N 130.306 130.306 127.136 3.170 RESID 102 (A): HA 3.641 3.641 3.788 -0.147 RESID 102 (A): C 178.968 178.968 177.903 1.065 RESID 102 (A): CA 54.255 54.255 54.242 0.013 RESID 102 (A): CB 18.233 18.233 18.684 -0.452 RESID 102 (A): H 8.444 8.444 8.223 0.221 RESID 103 (A): N 124.649 124.649 120.647 4.002 RESID 103 (A): HA 4.203 4.203 4.057 0.146 RESID 103 (A): C 180.431 180.431 179.057 1.374 RESID 103 (A): CA 55.545 55.545 54.233 1.312 RESID 103 (A): CB 17.534 17.534 18.457 -0.923 RESID 103 (A): H 8.397 8.397 7.957 0.440 RESID 104 (E): N 119.504 119.504 120.541 -1.037 RESID 104 (E): HA 4.076 4.076 4.019 0.057 RESID 104 (E): C 179.225 179.225 178.132 1.093 RESID 104 (E): CA 58.553 58.553 58.813 -0.260 RESID 104 (E): CB 29.870 29.870 29.077 0.793 RESID 104 (E): H 7.489 7.489 7.651 -0.162 RESID 105 (A): N 122.877 122.877 121.533 1.344 RESID 105 (A): HA 2.792 2.792 3.399 -0.607 RESID 105 (A): C 178.157 178.157 179.318 -1.161 RESID 105 (A): CA 55.098 55.098 54.459 0.639 RESID 105 (A): CB 15.570 15.570 16.974 -1.403 RESID 105 (A): H 6.793 6.793 7.291 -0.498 RESID 106 (T): N 115.245 115.245 115.568 -0.323 RESID 106 (T): HA 3.538 3.538 3.869 -0.331 RESID 106 (T): C 175.624 175.624 176.204 -0.580 RESID 106 (T): CA 67.165 67.165 66.963 0.202 RESID 106 (T): CB 68.903 68.903 68.425 0.478 RESID 106 (T): H 8.073 8.073 8.163 -0.090 RESID 107 (E): N 121.514 121.514 121.847 -0.333 RESID 107 (E): HA 3.937 3.937 3.946 -0.008 RESID 107 (E): C 178.498 178.498 178.603 -0.105 RESID 107 (E): CA 59.365 59.365 59.808 -0.443 RESID 107 (E): CB 28.844 28.844 28.796 0.048 RESID 107 (E): H 8.091 8.091 7.917 0.174 RESID 108 (T): N 116.209 116.209 117.886 -1.677 RESID 108 (T): HA 3.935 3.935 4.082 -0.147 RESID 108 (T): C 176.043 176.043 176.564 -0.521 RESID 108 (T): CA 67.202 67.202 66.832 0.370 RESID 108 (T): CB 68.304 68.304 68.616 -0.312 RESID 108 (T): H 7.764 7.764 7.714 0.050 RESID 109 (L): N 125.420 125.420 122.670 2.750 RESID 109 (L): HA 4.056 4.056 3.889 0.167 RESID 109 (L): C 178.034 178.034 178.838 -0.804 RESID 109 (L): CA 58.424 58.424 58.513 -0.089 RESID 109 (L): CB 41.377 41.377 41.419 -0.042 RESID 109 (L): H 7.919 7.919 8.636 -0.717 RESID 110 (R): N 117.180 117.180 117.630 -0.450 RESID 110 (R): HA 3.651 3.651 3.803 -0.152 RESID 110 (R): C 178.921 178.921 179.106 -0.185 RESID 110 (R): CA 60.916 60.916 59.844 1.072 RESID 110 (R): CB 30.194 30.194 29.825 0.369 RESID 110 (R): H 8.347 8.347 7.786 0.561 RESID 111 (N): N 117.043 117.043 117.198 -0.155 RESID 111 (N): HA 4.418 4.418 4.473 -0.055 RESID 111 (N): C 177.600 177.600 177.153 0.447 RESID 111 (N): CA 56.229 56.229 56.053 0.176 RESID 111 (N): CB 38.131 38.131 38.707 -0.576 RESID 111 (N): H 8.091 8.091 7.898 0.193 RESID 112 (A): N 123.200 123.200 123.725 -0.525 RESID 112 (A): HA 4.265 4.265 4.371 -0.106 RESID 112 (A): C 179.976 179.976 179.618 0.358 RESID 112 (A): CA 54.637 54.637 54.653 -0.016 RESID 112 (A): CB 17.311 17.311 18.841 -1.530 RESID 112 (A): H 8.345 8.345 8.400 -0.055 RESID 113 (L): N 117.742 117.742 118.642 -0.900 RESID 113 (L): HA 4.083 4.083 4.140 -0.057 RESID 113 (L): C 177.609 177.609 179.290 -1.681 RESID 113 (L): CA 56.673 56.673 57.589 -0.916 RESID 113 (L): CB 43.640 43.640 40.636 3.004 RESID 113 (L): H 7.964 7.964 8.780 -0.816 RESID 114 (A): N 121.983 121.983 122.303 -0.320 RESID 114 (A): HA 4.327 4.327 4.026 0.301 RESID 114 (A): C 179.237 179.237 179.403 -0.166 RESID 114 (A): CA 54.112 54.112 54.936 -0.824 RESID 114 (A): CB 18.907 18.907 18.657 0.250 RESID 114 (A): H 8.072 8.072 7.956 0.116 RESID 115 (N): N 115.929 115.929 116.127 -0.198 RESID 115 (N): HA 4.526 4.526 4.483 0.043 RESID 115 (N): C 175.964 175.964 177.286 -1.322 RESID 115 (N): CA 54.774 54.774 55.318 -0.544 RESID 115 (N): CB 38.663 38.663 38.188 0.475 RESID 115 (N): H 8.203 8.203 8.013 0.190 RESID 116 (N): N 117.051 117.051 117.291 -0.240 RESID 116 (N): HA 4.482 4.482 4.667 -0.185 RESID 116 (N): C 175.675 175.675 176.392 -0.717 RESID 116 (N): CA 55.278 55.278 53.614 1.664 RESID 116 (N): CB 39.503 39.503 38.819 0.684 RESID 116 (N): H 7.977 7.977 7.584 0.393 RESID 117 (G): N 105.952 105.952 107.056 -1.104 RESID 117 (G): C 174.365 174.365 174.849 -0.484 RESID 117 (G): CA 46.066 46.066 46.413 -0.347 RESID 117 (G): H 8.180 8.180 7.819 0.361 RESID 118 (K): N 118.473 118.473 116.829 1.644 RESID 118 (K): HA 4.036 4.036 4.340 -0.304 RESID 118 (K): C 175.620 175.620 175.631 -0.011 RESID 118 (K): CA 58.039 58.039 56.421 1.618 RESID 118 (K): CB 32.592 32.592 32.824 -0.232 RESID 118 (K): H 7.721 7.721 8.110 -0.389 RESID 119 (F): N 114.490 114.490 118.253 -3.763 RESID 119 (F): HA 5.016 5.016 5.488 -0.472 RESID 119 (F): C 176.477 176.477 175.992 0.485 RESID 119 (F): CA 56.762 56.762 55.718 1.044 RESID 119 (F): CB 42.443 42.443 42.808 -0.365 RESID 119 (F): H 8.252 8.252 7.535 0.717 RESID 120 (T): N 118.873 118.873 119.289 -0.416 RESID 120 (T): HA 4.425 4.425 4.698 -0.273 RESID 120 (T): C 173.337 173.337 173.295 0.042 RESID 120 (T): CA 62.038 62.038 61.464 0.574 RESID 120 (T): CB 70.090 70.090 69.726 0.364 RESID 120 (T): H 8.539 8.539 9.054 -0.515 RESID 121 (L): N 126.426 126.426 128.659 -2.233 RESID 121 (L): HA 5.092 5.092 4.575 0.517 RESID 121 (L): C 178.286 178.286 177.087 1.199 RESID 121 (L): CA 54.089 54.089 54.247 -0.158 RESID 121 (L): CB 41.860 41.860 42.449 -0.589 RESID 121 (L): H 8.956 8.956 8.670 0.286 RESID 122 (V): N 123.765 123.765 119.555 4.210 RESID 122 (V): HA 3.947 3.947 4.212 -0.265 RESID 122 (V): C 176.891 176.891 174.956 1.935 RESID 122 (V): CA 63.412 63.412 61.461 1.951 RESID 122 (V): CB 32.472 32.472 33.534 -1.062 RESID 122 (V): H 7.932 7.932 7.727 0.205 RESID 123 (S): N 127.276 127.276 119.539 7.737 RESID 123 (S): HA 4.445 4.445 4.548 -0.103 RESID 123 (S): C 174.560 174.560 175.181 -0.621 RESID 123 (S): CA 57.975 57.975 56.904 1.071 RESID 123 (S): CB 65.428 65.428 65.136 0.292 RESID 123 (S): H 9.131 9.131 8.113 1.018 RESID 124 (A): N 124.708 124.708 125.071 -0.363 RESID 124 (A): HA 4.058 4.058 4.107 -0.049 RESID 124 (A): C 180.757 180.757 179.086 1.671 RESID 124 (A): CA 55.379 55.379 55.545 -0.166 RESID 124 (A): CB 18.026 18.026 18.336 -0.310 RESID 124 (A): H 9.028 9.028 8.767 0.261 RESID 125 (Q): N 118.359 118.359 116.622 1.737 RESID 125 (Q): HA 4.101 4.101 4.014 0.087 RESID 125 (Q): C 178.419 178.419 177.046 1.373 RESID 125 (Q): CA 59.253 59.253 58.180 1.073 RESID 125 (Q): CB 28.174 28.174 27.898 0.276 RESID 125 (Q): H 8.594 8.594 8.851 -0.257 RESID 126 (Q): N 120.054 120.054 117.003 3.051 RESID 126 (Q): HA 3.983 3.983 4.254 -0.271 RESID 126 (Q): C 179.090 179.090 177.657 1.433 RESID 126 (Q): CA 58.929 58.929 57.788 1.141 RESID 126 (Q): CB 29.084 29.084 29.916 -0.832 RESID 126 (Q): H 7.907 7.907 7.690 0.217 RESID 127 (L): N 119.998 119.998 122.540 -2.542 RESID 127 (L): HA 3.937 3.937 4.123 -0.186 RESID 127 (L): C 177.893 177.893 178.069 -0.176 RESID 127 (L): CA 58.050 58.050 58.355 -0.305 RESID 127 (L): CB 41.704 41.704 41.720 -0.016 RESID 127 (L): H 8.100 8.100 8.554 -0.454 RESID 128 (S): N 114.373 114.373 115.137 -0.764 RESID 128 (S): C 177.333 177.333 176.849 0.484 RESID 128 (S): CA 62.123 62.123 61.728 0.395 RESID 128 (S): CB 62.821 62.821 63.111 -0.291 RESID 128 (S): H 8.258 8.258 7.510 0.748 RESID 129 (M): N 120.405 120.405 121.401 -0.996 RESID 129 (M): HA 4.246 4.246 4.078 0.168 RESID 129 (M): C 178.083 178.083 178.240 -0.157 RESID 129 (M): CA 58.410 58.410 58.405 0.005 RESID 129 (M): CB 32.333 32.333 31.946 0.387 RESID 129 (M): H 7.918 7.918 7.882 0.036 RESID 130 (A): N 122.811 122.811 122.317 0.494 RESID 130 (A): HA 4.113 4.113 3.838 0.275 RESID 130 (A): C 180.056 180.056 179.635 0.421 RESID 130 (A): CA 55.068 55.068 55.423 -0.355 RESID 130 (A): CB 19.307 19.307 17.896 1.411 RESID 130 (A): H 8.023 8.023 8.649 -0.626 RESID 131 (K): N 115.973 115.973 118.075 -2.102 RESID 131 (K): HA 3.710 3.710 3.816 -0.106 RESID 131 (K): C 178.321 178.321 179.274 -0.953 RESID 131 (K): CA 60.930 60.930 60.321 0.609 RESID 131 (K): CB 32.371 32.371 32.107 0.264 RESID 131 (K): H 8.216 8.216 8.123 0.093 RESID 132 (Q): N 118.311 118.311 117.378 0.933 RESID 132 (Q): HA 4.209 4.209 4.300 -0.091 RESID 132 (Q): C 180.031 180.031 178.838 1.193 RESID 132 (Q): CA 59.139 59.139 58.614 0.525 RESID 132 (Q): CB 28.753 28.753 28.536 0.217 RESID 132 (Q): H 7.814 7.814 7.768 0.046 RESID 133 (Q): N 119.817 119.817 117.912 1.905 RESID 133 (Q): HA 4.061 4.061 4.032 0.029 RESID 133 (Q): C 177.492 177.492 178.143 -0.651 RESID 133 (Q): CA 58.553 58.553 58.489 0.064 RESID 133 (Q): CB 28.441 28.441 28.881 -0.440 RESID 133 (Q): H 8.184 8.184 8.317 -0.133 RESID 134 (L): N 118.048 118.048 114.584 3.464 RESID 134 (L): HA 4.387 4.387 4.305 0.082 RESID 134 (L): C 177.011 177.011 178.007 -0.996 RESID 134 (L): CA 54.643 54.643 55.817 -1.174 RESID 134 (L): CB 42.590 42.590 42.765 -0.175 RESID 134 (L): H 7.537 7.537 7.983 -0.446 RESID 135 (G): N 107.930 107.930 105.197 2.733 RESID 135 (G): C 174.507 174.507 174.689 -0.182 RESID 135 (G): CA 46.108 46.108 44.904 1.204 RESID 135 (G): H 7.808 7.808 7.785 0.023 RESID 136 (L): N 120.357 120.357 121.892 -1.535 RESID 136 (L): HA 4.541 4.541 4.370 0.171 RESID 136 (L): C 176.560 176.560 176.246 0.314 RESID 136 (L): CA 53.594 53.594 54.944 -1.351 RESID 136 (L): CB 42.991 42.991 42.948 0.043 RESID 136 (L): H 8.074 8.074 8.047 0.027 RESID 137 (S): N 118.417 118.417 112.642 5.775 RESID 137 (S): HA 4.730 4.730 4.869 -0.139 RESID 137 (S): C 174.656 174.656 173.153 1.503 RESID 137 (S): CA 56.467 56.467 55.655 0.812 RESID 137 (S): CB 63.455 63.455 65.056 -1.601 RESID 137 (S): H 8.852 8.852 8.472 0.380 RESID 138 (P): HA 4.225 4.225 4.240 -0.015 RESID 138 (P): C 177.560 177.560 176.963 0.597 RESID 138 (P): CA 65.266 65.266 64.799 0.467 RESID 138 (P): CB 32.096 32.096 31.974 0.122 RESID 139 (Q): N 113.852 113.852 114.415 -0.563 RESID 139 (Q): HA 4.273 4.273 4.252 0.021 RESID 139 (Q): C 176.293 176.293 177.078 -0.785 RESID 139 (Q): CA 56.073 56.073 57.411 -1.338 RESID 139 (Q): CB 28.734 28.734 29.405 -0.671 RESID 139 (Q): H 8.024 8.024 7.929 0.095 RESID 140 (D): N 121.584 121.584 119.830 1.754 RESID 140 (D): HA 4.590 4.590 4.406 0.184 RESID 140 (D): C 176.407 176.407 176.472 -0.065 RESID 140 (D): CA 55.012 55.012 56.320 -1.308 RESID 140 (D): CB 41.841 41.841 41.312 0.528 RESID 140 (D): H 7.657 7.657 7.562 0.095 RESID 141 (S): N 117.327 117.327 110.871 6.456 RESID 141 (S): HA 4.581 4.581 4.253 0.328 RESID 141 (S): C 174.638 174.638 175.424 -0.786 RESID 141 (S): CA 57.729 57.729 59.167 -1.438 RESID 141 (S): CB 64.396 64.396 63.281 1.115 RESID 141 (S): H 8.479 8.479 7.494 0.985 RESID 142 (L): N 121.973 121.973 121.383 0.590 RESID 142 (L): HA 4.100 4.100 4.129 -0.029 RESID 142 (L): C 177.284 177.284 178.407 -1.123 RESID 142 (L): CA 55.774 55.774 56.518 -0.744 RESID 142 (L): CB 41.260 41.260 42.059 -0.799 RESID 142 (L): H 9.184 9.184 8.681 0.503 RESID 143 (G): N 105.047 105.047 104.486 0.561 RESID 143 (G): C 174.932 174.932 174.314 0.618 RESID 143 (G): CA 46.219 46.219 46.410 -0.191 RESID 143 (G): H 8.279 8.279 8.707 -0.428 RESID 144 (T): N 113.208 113.208 114.481 -1.273 RESID 144 (T): HA 4.406 4.406 4.587 -0.181 RESID 144 (T): C 174.957 174.957 174.567 0.390 RESID 144 (T): CA 61.005 61.005 61.013 -0.008 RESID 144 (T): CB 70.202 70.202 71.312 -1.110 RESID 144 (T): H 7.650 7.650 7.612 0.038 RESID 145 (R): N 125.189 125.189 126.954 -1.765 RESID 145 (R): HA 4.021 4.021 4.135 -0.114 RESID 145 (R): C 177.630 177.630 178.671 -1.041 RESID 145 (R): CA 59.676 59.676 59.521 0.155 RESID 145 (R): CB 29.891 29.891 29.474 0.417 RESID 145 (R): H 8.758 8.758 8.892 -0.134 RESID 146 (S): N 112.109 112.109 113.607 -1.498 RESID 146 (S): HA 4.097 4.097 4.227 -0.130 RESID 146 (S): C 177.531 177.531 176.500 1.031 RESID 146 (S): CA 61.516 61.516 61.641 -0.125 RESID 146 (S): CB 62.210 62.210 62.448 -0.238 RESID 146 (S): H 8.443 8.443 8.705 -0.262 RESID 147 (K): N 122.809 122.809 121.937 0.872 RESID 147 (K): HA 4.170 4.170 4.142 0.028 RESID 147 (K): C 177.856 177.856 178.741 -0.885 RESID 147 (K): CA 58.686 58.686 59.036 -0.350 RESID 147 (K): CB 32.413 32.413 32.537 -0.124 RESID 147 (K): H 7.444 7.444 7.972 -0.528 RESID 148 (A): N 121.555 121.555 123.177 -1.622 RESID 148 (A): HA 3.890 3.890 4.144 -0.254 RESID 148 (A): C 179.284 179.284 179.586 -0.302 RESID 148 (A): CA 55.571 55.571 55.032 0.538 RESID 148 (A): CB 19.343 19.343 18.386 0.957 RESID 148 (A): H 8.013 8.013 8.398 -0.385 RESID 149 (I): N 116.550 116.550 119.166 -2.616 RESID 149 (I): HA 3.530 3.530 3.618 -0.088 RESID 149 (I): C 177.584 177.584 178.155 -0.571 RESID 149 (I): CA 65.002 65.002 65.544 -0.542 RESID 149 (I): CB 37.656 37.656 37.872 -0.216 RESID 149 (I): H 8.293 8.293 8.831 -0.538 RESID 150 (G): N 106.997 106.997 108.315 -1.318 RESID 150 (G): C 176.883 176.883 176.015 0.868 RESID 150 (G): CA 47.324 47.324 47.311 0.013 RESID 150 (G): H 7.680 7.680 8.470 -0.790 RESID 151 (I): N 122.296 122.296 122.516 -0.220 RESID 151 (I): HA 3.540 3.540 3.595 -0.055 RESID 151 (I): C 177.367 177.367 177.710 -0.343 RESID 151 (I): CA 64.875 64.875 64.570 0.305 RESID 151 (I): CB 37.416 37.416 38.076 -0.660 RESID 151 (I): H 8.077 8.077 7.491 0.586 RESID 152 (A): N 120.866 120.866 122.095 -1.229 RESID 152 (A): HA 3.806 3.806 3.881 -0.075 RESID 152 (A): C 179.805 179.805 179.594 0.211 RESID 152 (A): CA 55.189 55.189 55.565 -0.376 RESID 152 (A): CB 19.407 19.407 18.333 1.074 RESID 152 (A): H 8.530 8.530 8.697 -0.167 RESID 153 (R): N 116.459 116.459 115.267 1.192 RESID 153 (R): HA 4.072 4.072 4.156 -0.084 RESID 153 (R): C 179.432 179.432 178.236 1.196 RESID 153 (R): CA 59.251 59.251 58.266 0.985 RESID 153 (R): CB 29.964 29.964 30.399 -0.435 RESID 153 (R): H 8.564 8.564 8.175 0.389 RESID 154 (N): N 119.152 119.152 116.584 2.568 RESID 154 (N): HA 4.440 4.440 4.579 -0.139 RESID 154 (N): C 177.180 177.180 176.372 0.808 RESID 154 (N): CA 56.527 56.527 54.666 1.861 RESID 154 (N): CB 39.322 39.322 38.203 1.119 RESID 154 (N): H 7.674 7.674 7.832 -0.158 RESID 155 (V): N 109.163 109.163 116.357 -7.194 RESID 155 (V): HA 4.450 4.450 4.108 0.342 RESID 155 (V): C 175.169 175.169 175.965 -0.796 RESID 155 (V): CA 60.901 60.901 62.269 -1.368 RESID 155 (V): CB 31.930 31.930 32.947 -1.018 RESID 155 (V): H 7.754 7.754 7.726 0.028 RESID 156 (G): N 109.022 109.022 107.261 1.761 RESID 156 (G): C 174.628 174.628 173.358 1.270 RESID 156 (G): CA 45.937 45.937 45.168 0.769 RESID 156 (G): H 7.590 7.590 7.849 -0.259 RESID 157 (A): N 120.391 120.391 121.640 -1.249 RESID 157 (A): HA 4.118 4.118 4.633 -0.515 RESID 157 (A): C 176.377 176.377 175.670 0.707 RESID 157 (A): CA 51.492 51.492 50.430 1.062 RESID 157 (A): CB 19.781 19.781 21.265 -1.484 RESID 157 (A): H 8.266 8.266 8.113 0.153 RESID 158 (H): N 119.967 119.967 117.145 2.822 RESID 158 (H): HA 4.493 4.493 4.934 -0.441 RESID 158 (H): C 175.363 175.363 175.368 -0.005 RESID 158 (H): CA 56.433 56.433 57.923 -1.490 RESID 158 (H): CB 31.757 31.757 32.343 -0.586 RESID 158 (H): H 8.808 8.808 9.208 -0.400 RESID 159 (Y): N 115.212 115.212 115.176 0.036 RESID 159 (Y): HA 5.720 5.720 4.756 0.964 RESID 159 (Y): C 174.383 174.383 174.629 -0.246 RESID 159 (Y): CA 55.652 55.652 57.442 -1.790 RESID 159 (Y): CB 44.483 44.483 42.300 2.183 RESID 159 (Y): H 7.873 7.873 7.981 -0.108 RESID 160 (V): N 120.870 120.870 118.773 2.097 RESID 160 (V): HA 4.793 4.793 4.623 0.170 RESID 160 (V): C 173.032 173.032 174.003 -0.971 RESID 160 (V): CA 60.534 60.534 60.858 -0.323 RESID 160 (V): CB 35.619 35.619 36.666 -1.047 RESID 160 (V): H 8.907 8.907 8.900 0.007 RESID 161 (L): N 127.713 127.713 128.952 -1.239 RESID 161 (L): HA 5.227 5.227 5.021 0.206 RESID 161 (L): C 175.029 175.029 174.971 0.058 RESID 161 (L): CA 53.214 53.214 53.546 -0.332 RESID 161 (L): CB 45.443 45.443 43.020 2.423 RESID 161 (L): H 8.679 8.679 8.980 -0.301 RESID 162 (Y): N 129.946 129.946 130.008 -0.062 RESID 162 (Y): HA 4.859 4.859 4.565 0.294 RESID 162 (Y): C 174.999 174.999 174.939 0.060 RESID 162 (Y): CA 57.483 57.483 58.674 -1.191 RESID 162 (Y): CB 40.900 40.900 38.527 2.373 RESID 162 (Y): H 9.401 9.401 9.690 -0.289 RESID 163 (S): N 116.344 116.344 118.751 -2.407 RESID 163 (S): HA 5.549 5.549 5.357 0.192 RESID 163 (S): C 173.621 173.621 174.157 -0.536 RESID 163 (S): CA 58.315 58.315 56.210 2.105 RESID 163 (S): CB 66.774 66.774 66.335 0.439 RESID 163 (S): H 8.765 8.765 8.126 0.639 RESID 164 (S): N 114.581 114.581 114.305 0.276 RESID 164 (S): HA 5.174 5.174 4.914 0.260 RESID 164 (S): C 172.210 172.210 172.813 -0.603 RESID 164 (S): CA 56.728 56.728 57.650 -0.922 RESID 164 (S): CB 66.224 66.224 65.872 0.352 RESID 164 (S): H 8.942 8.942 8.543 0.399 RESID 165 (A): N 126.629 126.629 121.291 5.338 RESID 165 (A): HA 5.470 5.470 5.593 -0.123 RESID 165 (A): C 174.550 174.550 175.790 -1.240 RESID 165 (A): CA 49.481 49.481 51.033 -1.552 RESID 165 (A): CB 20.010 20.010 22.680 -2.670 RESID 165 (A): H 8.780 8.780 8.326 0.454 RESID 166 (S): N 117.524 117.524 117.441 0.083 RESID 166 (S): HA 4.440 4.440 4.822 -0.382 RESID 166 (S): C 172.972 172.972 174.553 -1.581 RESID 166 (S): CA 56.699 56.699 55.954 0.745 RESID 166 (S): CB 66.218 66.218 64.459 1.759 RESID 166 (S): H 9.376 9.376 8.878 0.498 RESID 167 (G): N 108.113 108.113 109.646 -1.533 RESID 167 (G): C 173.509 173.509 173.448 0.061 RESID 167 (G): CA 45.163 45.163 46.212 -1.049 RESID 167 (G): H 8.279 8.279 8.628 -0.349 RESID 168 (N): N 123.082 123.082 117.614 5.468 RESID 168 (N): HA 4.488 4.488 4.994 -0.506 RESID 168 (N): C 177.496 177.496 174.780 2.716 RESID 168 (N): CA 52.716 52.716 51.882 0.834 RESID 168 (N): CB 39.785 39.785 40.970 -1.185 RESID 168 (N): H 8.530 8.530 7.782 0.748 RESID 169 (V): N 125.917 125.917 124.172 1.745 RESID 169 (V): HA 3.681 3.681 3.821 -0.140 RESID 169 (V): C 175.643 175.643 176.163 -0.520 RESID 169 (V): CA 64.759 64.759 65.082 -0.322 RESID 169 (V): CB 31.835 31.835 32.349 -0.514 RESID 169 (V): H 8.959 8.959 8.572 0.387 RESID 170 (N): N 118.750 118.750 115.643 3.107 RESID 170 (N): HA 4.521 4.521 4.289 0.232 RESID 170 (N): C 175.588 175.588 173.789 1.799 RESID 170 (N): CA 54.993 54.993 55.084 -0.091 RESID 170 (N): CB 38.803 38.803 38.975 -0.172 RESID 170 (N): H 8.553 8.553 7.837 0.716 RESID 171 (A): N 120.265 120.265 119.523 0.742 RESID 171 (A): HA 4.722 4.722 4.479 0.243 RESID 171 (A): C 172.344 172.344 174.308 -1.964 RESID 171 (A): CA 51.087 51.087 49.505 1.582 RESID 171 (A): CB 18.119 18.119 19.936 -1.817 RESID 171 (A): H 7.726 7.726 7.126 0.600 RESID 172 (P): HA 4.671 4.671 5.146 -0.475 RESID 172 (P): C 175.260 175.260 176.009 -0.749 RESID 172 (P): CA 63.708 63.708 61.535 2.173 RESID 172 (P): CB 32.842 32.842 33.361 -0.519 RESID 173 (T): N 115.724 115.724 116.690 -0.966 RESID 173 (T): HA 4.610 4.610 4.567 0.043 RESID 173 (T): C 173.912 173.912 173.995 -0.083 RESID 173 (T): CA 61.959 61.959 63.393 -1.434 RESID 173 (T): CB 70.177 70.177 68.886 1.291 RESID 173 (T): H 8.795 8.795 9.004 -0.209 RESID 174 (L): N 129.818 129.818 130.900 -1.082 RESID 174 (L): HA 5.173 5.173 5.275 -0.102 RESID 174 (L): C 174.373 174.373 175.680 -1.307 RESID 174 (L): CA 53.342 53.342 53.979 -0.637 RESID 174 (L): CB 44.696 44.696 42.537 2.159 RESID 174 (L): H 9.348 9.348 9.339 0.009 RESID 175 (Q): N 124.824 124.824 128.053 -3.229 RESID 175 (Q): HA 5.249 5.249 4.666 0.583 RESID 175 (Q): C 175.058 175.058 175.257 -0.199 RESID 175 (Q): CA 54.216 54.216 55.647 -1.431 RESID 175 (Q): CB 32.040 32.040 29.097 2.943 RESID 175 (Q): H 9.125 9.125 8.889 0.236 RESID 176 (M): N 121.856 121.856 123.942 -2.086 RESID 176 (M): HA 5.566 5.566 5.401 0.165 RESID 176 (M): C 175.098 175.098 175.633 -0.535 RESID 176 (M): CA 54.701 54.701 54.811 -0.110 RESID 176 (M): CB 38.939 38.939 37.160 1.779 RESID 176 (M): H 8.568 8.568 8.907 -0.339 RESID 177 (Q): N 118.183 118.183 120.531 -2.348 RESID 177 (Q): HA 5.036 5.036 4.676 0.360 RESID 177 (Q): C 173.115 173.115 173.268 -0.153 RESID 177 (Q): CA 55.541 55.541 56.060 -0.519 RESID 177 (Q): CB 33.539 33.539 32.948 0.591 RESID 177 (Q): H 9.143 9.143 9.059 0.084 RESID 178 (L): N 125.893 125.893 129.751 -3.858 RESID 178 (L): HA 5.226 5.226 5.392 -0.166 RESID 178 (L): C 173.835 173.835 174.916 -1.081 RESID 178 (L): CA 53.629 53.629 53.779 -0.150 RESID 178 (L): CB 45.966 45.966 44.263 1.703 RESID 178 (L): H 9.370 9.370 9.551 -0.181 RESID 179 (M): N 128.662 128.662 126.665 1.997 RESID 179 (M): HA 5.302 5.302 5.164 0.138 RESID 179 (M): C 175.640 175.640 174.599 1.041 RESID 179 (M): CA 54.025 54.025 54.456 -0.431 RESID 179 (M): CB 37.724 37.724 34.531 3.193 RESID 179 (M): H 9.795 9.795 8.564 1.231 RESID 180 (L): N 129.401 129.401 128.476 0.925 RESID 180 (L): HA 4.597 4.597 4.139 0.458 RESID 180 (L): C 176.629 176.629 175.809 0.820 RESID 180 (L): CA 54.600 54.600 54.741 -0.141 RESID 180 (L): CB 43.561 43.561 41.451 2.110 RESID 180 (L): H 9.019 9.019 9.004 0.015 RESID 181 (V): N 130.670 130.670 126.902 3.768 RESID 181 (V): HA 3.304 3.304 3.832 -0.528 RESID 181 (V): C 176.273 176.273 176.602 -0.329 RESID 181 (V): CA 66.944 66.944 64.442 2.502 RESID 181 (V): CB 31.684 31.684 32.343 -0.659 RESID 181 (V): H 7.959 7.959 8.219 -0.260 RESID 182 (Q): N 115.912 115.912 117.350 -1.438 RESID 182 (Q): HA 3.982 3.982 4.058 -0.076 RESID 182 (Q): C 176.209 176.209 176.919 -0.710 RESID 182 (Q): CA 58.952 58.952 57.772 1.180 RESID 182 (Q): CB 29.156 29.156 28.604 0.552 RESID 182 (Q): H 8.373 8.373 8.240 0.133 RESID 183 (T): N 100.063 100.063 106.884 -6.821 RESID 183 (T): HA 4.585 4.585 4.489 0.096 RESID 183 (T): C 176.095 176.095 175.523 0.572 RESID 183 (T): CA 60.321 60.321 61.906 -1.585 RESID 183 (T): CB 71.074 71.074 70.848 0.226 RESID 183 (T): H 6.533 6.533 7.452 -0.919 RESID 184 (G): N 111.971 111.971 111.962 0.009 RESID 184 (G): C 173.110 173.110 173.017 0.093 RESID 184 (G): CA 45.914 45.914 45.071 0.843 RESID 184 (G): H 8.490 8.490 8.623 -0.133 RESID 185 (E): N 118.233 118.233 118.463 -0.230 RESID 185 (E): HA 4.320 4.320 4.724 -0.404 RESID 185 (E): C 175.662 175.662 175.253 0.409 RESID 185 (E): CA 55.482 55.482 54.141 1.341 RESID 185 (E): CB 31.430 31.430 31.739 -0.309 RESID 185 (E): H 7.600 7.600 7.755 -0.155 RESID 186 (I): N 123.086 123.086 122.239 0.847 RESID 186 (I): HA 4.561 4.561 4.422 0.139 RESID 186 (I): C 177.050 177.050 176.707 0.343 RESID 186 (I): CA 59.694 59.694 60.164 -0.471 RESID 186 (I): CB 35.584 35.584 36.853 -1.269 RESID 186 (I): H 8.821 8.821 8.632 0.189 RESID 187 (I): N 123.581 123.581 123.984 -0.403 RESID 187 (I): HA 4.559 4.559 4.541 0.018 RESID 187 (I): C 175.495 175.495 174.468 1.027 RESID 187 (I): CA 60.955 60.955 61.820 -0.865 RESID 187 (I): CB 39.334 39.334 40.046 -0.712 RESID 187 (I): H 8.785 8.785 9.115 -0.330 RESID 188 (W): N 121.352 121.352 120.584 0.768 RESID 188 (W): HA 4.532 4.532 4.971 -0.439 RESID 188 (W): C 173.125 173.125 173.818 -0.693 RESID 188 (W): CA 59.075 59.075 57.615 1.460 RESID 188 (W): CB 31.348 31.348 33.342 -1.994 RESID 188 (W): H 7.691 7.691 7.950 -0.259 RESID 189 (S): N 121.263 121.263 117.012 4.251 RESID 189 (S): HA 4.536 4.536 3.843 0.693 RESID 189 (S): C 171.152 171.152 171.549 -0.397 RESID 189 (S): CA 56.768 56.768 56.268 0.500 RESID 189 (S): CB 65.792 65.792 66.177 -0.384 RESID 189 (S): H 6.981 6.981 7.522 -0.541 RESID 190 (G): N 107.507 107.507 105.555 1.952 RESID 190 (G): C 171.156 171.156 172.059 -0.903 RESID 190 (G): CA 45.040 45.040 44.826 0.214 RESID 190 (G): H 7.815 7.815 8.344 -0.529 RESID 191 (K): N 119.422 119.422 118.011 1.411 RESID 191 (K): HA 5.649 5.649 5.458 0.191 RESID 191 (K): C 175.758 175.758 174.855 0.903 RESID 191 (K): CA 54.875 54.875 54.941 -0.066 RESID 191 (K): CB 36.761 36.761 36.837 -0.076 RESID 191 (K): H 8.293 8.293 7.855 0.438 RESID 192 (G): N 110.603 110.603 107.365 3.238 RESID 192 (G): C 171.192 171.192 172.665 -1.473 RESID 192 (G): CA 45.379 45.379 45.563 -0.184 RESID 192 (G): H 8.914 8.914 8.337 0.577 RESID 193 (A): N 125.444 125.444 128.915 -3.471 RESID 193 (A): HA 4.685 4.685 4.963 -0.278 RESID 193 (A): C 176.861 176.861 177.534 -0.673 RESID 193 (A): CA 52.205 52.205 51.990 0.215 RESID 193 (A): CB 20.243 20.243 19.370 0.873 RESID 193 (A): H 8.360 8.360 8.456 -0.096 RESID 194 (V): N 122.659 122.659 122.709 -0.050 RESID 194 (V): HA 4.220 4.220 4.269 -0.049 RESID 194 (V): C 175.385 175.385 174.412 0.973 RESID 194 (V): CA 61.252 61.252 60.420 0.832 RESID 194 (V): CB 32.846 32.846 34.453 -1.607 RESID 194 (V): H 8.279 8.279 8.704 -0.425 RESID 195 (S): N 122.496 122.496 117.407 5.089 RESID 195 (S): HA 4.769 4.769 4.468 0.301 RESID 195 (S): C 174.298 174.298 172.830 1.468 RESID 195 (S): CA 57.364 57.364 56.461 0.903 RESID 195 (S): CB 64.988 64.988 64.282 0.706 RESID 195 (S): H 9.140 9.140 7.832 1.308 RESID 196 (Q): N 122.315 122.315 120.606 1.709 RESID 196 (Q): HA 4.530 4.530 4.032 0.498 RESID 196 (Q): C 175.370 175.370 174.881 0.489 RESID 196 (Q): CA 56.084 56.084 54.919 1.165 RESID 196 (Q): CB 30.901 30.901 30.019 0.882 RESID 196 (Q): H 8.700 8.700 8.365 0.335 N HA C CA CB H RESID 4 (M): 5.175 0.387 0.913 -1.104 2.497 -0.492 RESID 5 (V): 4.131 -0.408 -0.022 -0.611 0.112 0.171 RESID 6 (G): 6.879 ----- 0.350 -0.093 ----- 0.699 RESID 7 (Q): 0.888 ----- -0.073 -1.838 2.009 -0.272 RESID 8 (R): 2.396 0.208 0.833 -0.463 1.396 0.219 RESID 9 (E): 2.186 ----- -0.748 0.405 -1.450 0.162 RESID 12 (P): ----- -0.035 0.558 0.682 -0.498 ----- RESID 13 (V): 2.899 -0.288 0.648 0.214 -0.002 -0.048 RESID 14 (E): 1.150 -0.056 0.952 0.030 -1.393 0.067 RESID 15 (E): ----- 0.116 0.682 -0.365 -0.290 ----- RESID 16 (V): -0.150 0.083 -0.038 -0.838 0.919 -0.077 RESID 17 (K): -3.476 0.027 -0.926 -0.037 0.292 -0.004 RESID 23 (P): ----- -0.057 1.028 -0.117 -0.077 ----- RESID 24 (A): -0.444 -0.330 0.772 0.444 -1.235 0.024 RESID 25 (E): -5.505 -0.003 -0.907 -0.543 -0.935 -0.242 RESID 29 (P): ----- -0.068 ----- -0.197 0.559 ----- RESID 30 (V): -1.996 ----- ----- 1.453 -0.275 0.110 RESID 31 (P): ----- ----- 0.420 ----- ----- ----- RESID 32 (T): -2.247 -0.009 -0.662 0.223 -0.126 0.029 RESID 33 (V): 3.013 ----- -0.074 -0.405 1.871 -0.081 RESID 34 (P): ----- -0.059 0.899 0.236 -0.228 ----- RESID 35 (S): 0.444 -0.069 -0.206 0.617 0.148 0.150 RESID 36 (V): -2.082 ----- -0.692 -1.354 0.542 -0.387 RESID 37 (P): ----- -0.115 1.031 0.397 -0.080 ----- RESID 38 (T): -1.062 -0.084 -0.274 -0.759 0.834 -0.034 RESID 39 (I): -1.543 0.084 -0.361 -0.247 0.308 -0.253 RESID 43 (P): ----- -0.123 -0.060 0.499 -0.096 ----- RESID 44 (G): -0.809 ----- -1.793 0.529 ----- -0.020 RESID 45 (P): ----- -0.089 0.237 0.146 -0.313 ----- RESID 46 (I): -2.826 0.083 -0.239 -0.729 0.524 0.031 RESID 47 (E): 3.857 0.168 0.008 -0.095 0.275 0.049 RESID 48 (H): -1.347 -0.085 -0.614 -0.363 -2.199 0.446 RESID 49 (E): 1.052 -0.152 -0.043 1.058 -1.728 -0.307 RESID 50 (D): -0.170 -0.153 0.769 0.338 1.026 -0.188 RESID 51 (Q): -0.992 ----- 0.630 0.296 0.638 0.294 RESID 52 (T): -0.521 -0.230 -0.300 0.865 -0.102 -0.057 RESID 53 (A): 3.474 -0.243 -0.414 -0.485 -0.014 -0.506 RESID 57 (P): ----- -0.093 0.671 0.484 -0.391 ----- RESID 58 (H): 2.127 -0.202 -0.990 -0.560 -2.879 0.088 RESID 59 (I): 2.733 -0.303 -0.772 -0.149 -0.413 -0.407 RESID 60 (R): 2.515 -0.134 -0.428 -1.224 0.635 -0.207 RESID 61 (H): 2.976 -0.079 0.095 -0.979 -1.928 0.071 RESID 62 (Y): -1.253 -0.005 0.860 2.619 -1.956 -0.296 RESID 63 (D): -1.233 0.482 1.070 -1.522 -0.709 0.397 RESID 64 (W): -1.004 0.156 0.952 -0.513 0.541 -0.709 RESID 65 (N): 0.423 -0.230 -0.543 1.560 1.497 0.472 RESID 66 (G): -0.290 ----- 1.101 1.296 ----- 0.365 RESID 67 (A): -3.838 0.126 0.668 -0.063 1.043 -0.745 RESID 68 (M): -4.105 -0.284 -1.197 0.541 0.342 -0.070 RESID 69 (Q): 0.295 -0.039 -0.539 0.867 -0.861 0.704 RESID 70 (P): ----- 0.058 1.092 -0.038 -0.141 ----- RESID 71 (M): -0.880 -0.280 -0.964 0.933 1.122 -1.272 RESID 72 (V): -2.578 -0.207 -1.465 0.944 1.067 -0.615 RESID 73 (S): -1.914 -0.115 1.394 0.667 -0.303 -0.690 RESID 74 (K): 2.211 -0.261 -0.602 0.624 -0.337 0.117 RESID 75 (M): 2.896 -0.673 0.137 0.985 0.777 -0.129 RESID 76 (L): -2.761 -0.560 0.704 1.976 -0.367 0.125 RESID 77 (G): -1.866 ----- 0.215 0.079 ----- -0.067 RESID 78 (A): 1.019 -0.328 0.923 0.801 -1.929 0.168 RESID 79 (D): 0.549 -0.263 1.158 0.058 -0.596 -0.232 RESID 80 (G): -0.739 ----- 0.964 0.487 ----- 0.442 RESID 81 (V): 0.955 -0.944 0.422 2.689 -2.382 0.009 RESID 82 (T): 0.730 -0.129 1.117 0.055 -1.755 -0.125 RESID 83 (A): 2.423 0.173 -0.315 0.244 0.084 0.139 RESID 84 (G): -1.718 ----- 0.979 0.632 ----- -0.390 RESID 85 (S): -0.379 0.245 -1.459 1.927 -0.030 -0.027 RESID 86 (V): 0.605 0.525 1.739 1.540 -0.092 1.150 RESID 87 (L): -0.247 0.292 -0.372 0.887 4.512 0.396 RESID 88 (L): -1.357 0.079 -1.850 0.040 2.724 0.342 RESID 89 (V): 3.419 -0.070 -0.562 0.572 0.211 0.896 RESID 90 (D): -1.578 -0.011 0.288 0.075 -0.849 -0.754 RESID 91 (S): 2.026 -0.208 -1.047 -0.951 0.064 -0.550 RESID 92 (V): 0.507 -0.139 -0.225 -0.908 -0.559 -1.109 RESID 93 (N): 1.896 0.008 0.784 0.156 -0.404 -0.217 RESID 94 (N): 3.138 -0.038 -0.828 0.478 -0.363 0.309 RESID 95 (R): 4.273 0.090 0.158 -0.720 -1.532 0.340 RESID 96 (T): -4.242 0.785 -0.877 -0.593 1.594 0.364 RESID 97 (N): -2.824 0.089 0.736 -0.622 -1.580 -0.367 RESID 98 (G): 1.600 ----- -0.433 0.703 ----- 0.767 RESID 99 (S): 0.435 -0.997 -0.511 1.675 -1.036 0.253 RESID 100 (L): 3.203 -0.338 -1.235 0.872 -0.084 -0.782 RESID 101 (N): 0.781 0.172 -0.158 -0.110 -1.137 0.344 RESID 102 (A): 3.170 -0.147 1.065 0.013 -0.452 0.221 RESID 103 (A): 4.002 0.146 1.374 1.312 -0.923 0.440 RESID 104 (E): -1.037 0.057 1.093 -0.260 0.793 -0.162 RESID 105 (A): 1.344 -0.607 -1.161 0.639 -1.403 -0.498 RESID 106 (T): -0.323 -0.331 -0.580 0.202 0.478 -0.090 RESID 107 (E): -0.333 -0.008 -0.105 -0.443 0.048 0.174 RESID 108 (T): -1.677 -0.147 -0.521 0.370 -0.312 0.050 RESID 109 (L): 2.750 0.167 -0.804 -0.089 -0.042 -0.717 RESID 110 (R): -0.450 -0.152 -0.185 1.072 0.369 0.561 RESID 111 (N): -0.155 -0.055 0.447 0.176 -0.576 0.193 RESID 112 (A): -0.525 -0.106 0.358 -0.016 -1.530 -0.055 RESID 113 (L): -0.900 -0.057 -1.681 -0.916 3.004 -0.816 RESID 114 (A): -0.320 0.301 -0.166 -0.824 0.250 0.116 RESID 115 (N): -0.198 0.043 -1.322 -0.544 0.475 0.190 RESID 116 (N): -0.240 -0.185 -0.717 1.664 0.684 0.393 RESID 117 (G): -1.104 ----- -0.484 -0.347 ----- 0.361 RESID 118 (K): 1.644 -0.304 -0.011 1.618 -0.232 -0.389 RESID 119 (F): -3.763 -0.472 0.485 1.044 -0.365 0.717 RESID 120 (T): -0.416 -0.273 0.042 0.574 0.364 -0.515 RESID 121 (L): -2.233 0.517 1.199 -0.158 -0.589 0.286 RESID 122 (V): 4.210 -0.265 1.935 1.951 -1.062 0.205 RESID 123 (S): 7.737 -0.103 -0.621 1.071 0.292 1.018 RESID 124 (A): -0.363 -0.049 1.671 -0.166 -0.310 0.261 RESID 125 (Q): 1.737 0.087 1.373 1.073 0.276 -0.257 RESID 126 (Q): 3.051 -0.271 1.433 1.141 -0.832 0.217 RESID 127 (L): -2.542 -0.186 -0.176 -0.305 -0.016 -0.454 RESID 128 (S): -0.764 ----- 0.484 0.395 -0.291 0.748 RESID 129 (M): -0.996 0.168 -0.157 0.005 0.387 0.036 RESID 130 (A): 0.494 0.275 0.421 -0.355 1.411 -0.626 RESID 131 (K): -2.102 -0.106 -0.953 0.609 0.264 0.093 RESID 132 (Q): 0.933 -0.091 1.193 0.525 0.217 0.046 RESID 133 (Q): 1.905 0.029 -0.651 0.064 -0.440 -0.133 RESID 134 (L): 3.464 0.082 -0.996 -1.174 -0.175 -0.446 RESID 135 (G): 2.733 ----- -0.182 1.204 ----- 0.023 RESID 136 (L): -1.535 0.171 0.314 -1.351 0.043 0.027 RESID 137 (S): 5.775 -0.139 1.503 0.812 -1.601 0.380 RESID 138 (P): ----- -0.015 0.597 0.467 0.122 ----- RESID 139 (Q): -0.563 0.021 -0.785 -1.338 -0.671 0.095 RESID 140 (D): 1.754 0.184 -0.065 -1.308 0.528 0.095 RESID 141 (S): 6.456 0.328 -0.786 -1.438 1.115 0.985 RESID 142 (L): 0.590 -0.029 -1.123 -0.744 -0.799 0.503 RESID 143 (G): 0.561 ----- 0.618 -0.191 ----- -0.428 RESID 144 (T): -1.273 -0.181 0.390 -0.008 -1.110 0.038 RESID 145 (R): -1.765 -0.114 -1.041 0.155 0.417 -0.134 RESID 146 (S): -1.498 -0.130 1.031 -0.125 -0.238 -0.262 RESID 147 (K): 0.872 0.028 -0.885 -0.350 -0.124 -0.528 RESID 148 (A): -1.622 -0.254 -0.302 0.538 0.957 -0.385 RESID 149 (I): -2.616 -0.088 -0.571 -0.542 -0.216 -0.538 RESID 150 (G): -1.318 ----- 0.868 0.013 ----- -0.790 RESID 151 (I): -0.220 -0.055 -0.343 0.305 -0.660 0.586 RESID 152 (A): -1.229 -0.075 0.211 -0.376 1.074 -0.167 RESID 153 (R): 1.192 -0.084 1.196 0.985 -0.435 0.389 RESID 154 (N): 2.568 -0.139 0.808 1.861 1.119 -0.158 RESID 155 (V): -7.194 0.342 -0.796 -1.368 -1.018 0.028 RESID 156 (G): 1.761 ----- 1.270 0.769 ----- -0.259 RESID 157 (A): -1.249 -0.515 0.707 1.062 -1.484 0.153 RESID 158 (H): 2.822 -0.441 -0.005 -1.490 -0.586 -0.400 RESID 159 (Y): 0.036 0.964 -0.246 -1.790 2.183 -0.108 RESID 160 (V): 2.097 0.170 -0.971 -0.323 -1.047 0.007 RESID 161 (L): -1.239 0.206 0.058 -0.332 2.423 -0.301 RESID 162 (Y): -0.062 0.294 0.060 -1.191 2.373 -0.289 RESID 163 (S): -2.407 0.192 -0.536 2.105 0.439 0.639 RESID 164 (S): 0.276 0.260 -0.603 -0.922 0.352 0.399 RESID 165 (A): 5.338 -0.123 -1.240 -1.552 -2.670 0.454 RESID 166 (S): 0.083 -0.382 -1.581 0.745 1.759 0.498 RESID 167 (G): -1.533 ----- 0.061 -1.049 ----- -0.349 RESID 168 (N): 5.468 -0.506 2.716 0.834 -1.185 0.748 RESID 169 (V): 1.745 -0.140 -0.520 -0.322 -0.514 0.387 RESID 170 (N): 3.107 0.232 1.799 -0.091 -0.172 0.716 RESID 171 (A): 0.742 0.243 -1.964 1.582 -1.817 0.600 RESID 172 (P): ----- -0.475 -0.749 2.173 -0.519 ----- RESID 173 (T): -0.966 0.043 -0.083 -1.434 1.291 -0.209 RESID 174 (L): -1.082 -0.102 -1.307 -0.637 2.159 0.009 RESID 175 (Q): -3.229 0.583 -0.199 -1.431 2.943 0.236 RESID 176 (M): -2.086 0.165 -0.535 -0.110 1.779 -0.339 RESID 177 (Q): -2.348 0.360 -0.153 -0.519 0.591 0.084 RESID 178 (L): -3.858 -0.166 -1.081 -0.150 1.703 -0.181 RESID 179 (M): 1.997 0.138 1.041 -0.431 3.193 1.231 RESID 180 (L): 0.925 0.458 0.820 -0.141 2.110 0.015 RESID 181 (V): 3.768 -0.528 -0.329 2.502 -0.659 -0.260 RESID 182 (Q): -1.438 -0.076 -0.710 1.180 0.552 0.133 RESID 183 (T): -6.821 0.096 0.572 -1.585 0.226 -0.919 RESID 184 (G): 0.009 ----- 0.093 0.843 ----- -0.133 RESID 185 (E): -0.230 -0.404 0.409 1.341 -0.309 -0.155 RESID 186 (I): 0.847 0.139 0.343 -0.471 -1.269 0.189 RESID 187 (I): -0.403 0.018 1.027 -0.865 -0.712 -0.330 RESID 188 (W): 0.768 -0.439 -0.693 1.460 -1.994 -0.259 RESID 189 (S): 4.251 0.693 -0.397 0.500 -0.384 -0.541 RESID 190 (G): 1.952 ----- -0.903 0.214 ----- -0.529 RESID 191 (K): 1.411 0.191 0.903 -0.066 -0.076 0.438 RESID 192 (G): 3.238 ----- -1.473 -0.184 ----- 0.577 RESID 193 (A): -3.471 -0.278 -0.673 0.215 0.873 -0.096 RESID 194 (V): -0.050 -0.049 0.973 0.832 -1.607 -0.425 RESID 195 (S): 5.089 0.301 1.468 0.903 0.706 1.308 RESID 196 (Q): 1.709 0.498 0.489 1.165 0.882 0.335 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 164 Average Difference: -0.341 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 186 Average Difference: 0.011 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 176 Average Difference: -0.021 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 177 Average Difference: -0.149 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 161 Average Difference: -0.012 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 164 Average Difference: -0.012 +/- 0.447 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.721 -0.047 RESID 3 (H): C 173.984 173.984 173.908 0.076 RESID 3 (H): CA 55.399 55.399 54.050 1.349 RESID 3 (H): CB 29.078 29.078 29.949 -0.871 RESID 4 (M): N 122.806 122.806 125.657 -2.851 RESID 4 (M): HA 4.485 4.485 4.415 0.070 RESID 4 (M): C 175.849 175.849 176.608 -0.759 RESID 4 (M): CA 55.353 55.353 55.639 -0.286 RESID 4 (M): CB 33.158 33.158 32.136 1.022 RESID 4 (M): H 8.424 8.424 8.779 -0.355 RESID 5 (V): N 122.038 122.038 124.830 -2.792 RESID 5 (V): HA 4.075 4.075 3.803 0.272 RESID 5 (V): C 176.576 176.576 174.499 2.077 RESID 5 (V): CA 62.630 62.630 63.208 -0.578 RESID 5 (V): CB 32.769 32.769 31.476 1.293 RESID 5 (V): H 8.226 8.226 8.552 -0.326 RESID 6 (G): N 112.836 112.836 105.369 7.467 RESID 6 (G): C 173.893 173.893 175.108 -1.215 RESID 6 (G): CA 45.246 45.246 45.574 -0.328 RESID 6 (G): H 8.502 8.502 8.045 0.457 RESID 7 (Q): N 119.793 119.793 119.885 -0.092 RESID 7 (Q): C 175.757 175.757 176.429 -0.672 RESID 7 (Q): CA 55.645 55.645 56.482 -0.837 RESID 7 (Q): CB 29.790 29.790 28.971 0.819 RESID 7 (Q): H 8.116 8.116 7.942 0.174 RESID 8 (R): N 122.587 122.587 117.790 4.797 RESID 8 (R): HA 4.313 4.313 4.119 0.194 RESID 8 (R): C 175.932 175.932 174.926 1.006 RESID 8 (R): CA 56.069 56.069 56.542 -0.473 RESID 8 (R): CB 30.942 30.942 28.655 2.287 RESID 8 (R): H 8.398 8.398 8.416 -0.018 RESID 9 (E): N 123.302 123.302 121.198 2.104 RESID 9 (E): C 174.195 174.195 174.462 -0.267 RESID 9 (E): CA 54.026 54.026 53.774 0.252 RESID 9 (E): CB 29.231 29.231 31.081 -1.850 RESID 9 (E): H 8.391 8.391 8.040 0.351 RESID 12 (P): HA 4.419 4.419 4.487 -0.068 RESID 12 (P): C 176.901 176.901 176.248 0.653 RESID 12 (P): CA 63.035 63.035 62.283 0.752 RESID 12 (P): CB 32.013 32.013 32.562 -0.549 RESID 13 (V): N 120.126 120.126 119.907 0.219 RESID 13 (V): HA 4.045 4.045 4.191 -0.146 RESID 13 (V): C 176.109 176.109 176.218 -0.109 RESID 13 (V): CA 62.376 62.376 62.495 -0.118 RESID 13 (V): CB 32.756 32.756 32.649 0.107 RESID 13 (V): H 8.122 8.122 7.925 0.197 RESID 14 (E): N 124.120 124.120 122.831 1.289 RESID 14 (E): HA 4.318 4.318 3.976 0.342 RESID 14 (E): C 175.866 175.866 175.205 0.661 RESID 14 (E): CA 55.975 55.975 57.216 -1.241 RESID 14 (E): CB 29.928 29.928 29.593 0.334 RESID 14 (E): H 8.363 8.363 8.649 -0.286 RESID 15 (E): HA 4.306 4.306 4.605 -0.299 RESID 15 (E): C 175.899 175.899 175.732 0.167 RESID 15 (E): CA 56.101 56.101 55.546 0.555 RESID 15 (E): CB 29.999 29.999 31.846 -1.847 RESID 16 (V): N 122.468 122.468 122.988 -0.520 RESID 16 (V): HA 4.057 4.057 4.142 -0.085 RESID 16 (V): C 175.740 175.740 176.398 -0.658 RESID 16 (V): CA 62.320 62.320 62.889 -0.569 RESID 16 (V): CB 32.687 32.687 31.998 0.689 RESID 16 (V): H 8.176 8.176 8.465 -0.289 RESID 17 (K): N 126.968 126.968 128.275 -1.307 RESID 17 (K): HA 4.597 4.597 4.669 -0.072 RESID 17 (K): C 174.199 174.199 175.427 -1.228 RESID 17 (K): CA 53.895 53.895 53.934 -0.039 RESID 17 (K): CB 32.620 32.620 32.791 -0.171 RESID 17 (K): H 8.369 8.369 8.351 0.018 RESID 23 (P): HA 4.382 4.382 4.394 -0.012 RESID 23 (P): C 176.407 176.407 175.617 0.790 RESID 23 (P): CA 63.038 63.038 63.040 -0.002 RESID 23 (P): CB 32.117 32.117 32.198 -0.081 RESID 24 (A): N 124.440 124.440 126.720 -2.280 RESID 24 (A): HA 4.278 4.278 4.600 -0.322 RESID 24 (A): C 177.471 177.471 176.862 0.609 RESID 24 (A): CA 52.324 52.324 51.619 0.705 RESID 24 (A): CB 19.340 19.340 20.902 -1.562 RESID 24 (A): H 8.345 8.345 8.192 0.153 RESID 25 (E): N 120.662 120.662 124.959 -4.297 RESID 25 (E): HA 4.612 4.612 4.431 0.181 RESID 25 (E): C 174.313 174.313 175.785 -1.472 RESID 25 (E): CA 53.742 53.742 54.846 -1.104 RESID 25 (E): CB 29.088 29.088 29.628 -0.540 RESID 25 (E): H 8.219 8.219 8.566 -0.347 RESID 29 (P): HA 4.419 4.419 4.360 0.059 RESID 29 (P): CA 62.995 62.995 63.648 -0.653 RESID 29 (P): CB 32.062 32.062 31.680 0.382 RESID 30 (V): N 121.551 121.551 122.207 -0.656 RESID 30 (V): CA 59.806 59.806 58.968 0.838 RESID 30 (V): CB 32.511 32.511 31.999 0.512 RESID 30 (V): H 8.161 8.161 8.084 0.077 RESID 31 (P): C 176.894 176.894 175.912 0.982 RESID 32 (T): N 115.226 115.226 115.137 0.089 RESID 32 (T): HA 4.276 4.276 4.563 -0.287 RESID 32 (T): C 174.345 174.345 173.643 0.702 RESID 32 (T): CA 61.925 61.925 61.565 0.360 RESID 32 (T): CB 69.930 69.930 70.502 -0.572 RESID 32 (T): H 8.184 8.184 8.085 0.099 RESID 33 (V): N 123.624 123.624 125.284 -1.660 RESID 33 (V): C 174.291 174.291 174.709 -0.418 RESID 33 (V): CA 59.600 59.600 60.302 -0.702 RESID 33 (V): CB 32.697 32.697 31.790 0.907 RESID 33 (V): H 8.097 8.097 8.339 -0.242 RESID 34 (P): HA 4.425 4.425 4.583 -0.158 RESID 34 (P): C 176.745 176.745 175.728 1.017 RESID 34 (P): CA 63.203 63.203 62.784 0.419 RESID 34 (P): CB 32.217 32.217 32.379 -0.162 RESID 35 (S): N 116.407 116.407 118.245 -1.838 RESID 35 (S): HA 4.427 4.427 4.647 -0.220 RESID 35 (S): C 174.178 174.178 173.318 0.860 RESID 35 (S): CA 58.196 58.196 58.531 -0.335 RESID 35 (S): CB 63.911 63.911 64.430 -0.519 RESID 35 (S): H 8.316 8.316 8.407 -0.091 RESID 36 (V): N 122.591 122.591 126.605 -4.014 RESID 36 (V): C 174.385 174.385 174.693 -0.308 RESID 36 (V): CA 59.656 59.656 60.323 -0.667 RESID 36 (V): CB 32.719 32.719 32.216 0.503 RESID 36 (V): H 8.047 8.047 8.270 -0.223 RESID 37 (P): HA 4.421 4.421 4.691 -0.270 RESID 37 (P): C 176.894 176.894 175.905 0.989 RESID 37 (P): CA 63.203 63.203 62.539 0.664 RESID 37 (P): CB 32.217 32.217 32.575 -0.359 RESID 38 (T): N 115.193 115.193 114.109 1.084 RESID 38 (T): HA 4.273 4.273 4.532 -0.259 RESID 38 (T): C 174.267 174.267 174.208 0.059 RESID 38 (T): CA 61.924 61.924 61.385 0.539 RESID 38 (T): CB 69.928 69.928 69.943 -0.015 RESID 38 (T): H 8.185 8.185 8.206 -0.021 RESID 39 (I): N 124.643 124.643 127.078 -2.435 RESID 39 (I): HA 4.488 4.488 4.486 0.002 RESID 39 (I): C 174.378 174.378 174.521 -0.143 RESID 39 (I): CA 58.549 58.549 59.174 -0.625 RESID 39 (I): CB 38.787 38.787 38.418 0.369 RESID 39 (I): H 8.105 8.105 8.434 -0.329 RESID 43 (P): HA 4.436 4.436 4.957 -0.521 RESID 43 (P): C 177.013 177.013 176.473 0.540 RESID 43 (P): CA 63.271 63.271 62.385 0.886 RESID 43 (P): CB 32.178 32.178 33.186 -1.008 RESID 44 (G): N 109.111 109.111 108.085 1.026 RESID 44 (G): C 171.702 171.702 172.593 -0.891 RESID 44 (G): CA 44.517 44.517 44.325 0.192 RESID 44 (G): H 8.193 8.193 8.392 -0.199 RESID 45 (P): HA 4.424 4.424 4.581 -0.157 RESID 45 (P): C 176.988 176.988 176.689 0.299 RESID 45 (P): CA 63.072 63.072 62.908 0.164 RESID 45 (P): CB 32.063 32.063 32.457 -0.394 RESID 46 (I): N 120.850 120.850 123.219 -2.369 RESID 46 (I): HA 4.097 4.097 3.975 0.122 RESID 46 (I): C 176.217 176.217 176.287 -0.070 RESID 46 (I): CA 61.129 61.129 62.017 -0.888 RESID 46 (I): CB 38.700 38.700 38.157 0.543 RESID 46 (I): H 8.165 8.165 8.175 -0.010 RESID 47 (E): N 124.520 124.520 119.617 4.903 RESID 47 (E): HA 4.288 4.288 4.187 0.101 RESID 47 (E): C 175.841 175.841 175.935 -0.094 RESID 47 (E): CA 56.080 56.080 56.501 -0.421 RESID 47 (E): CB 29.777 29.777 28.915 0.862 RESID 47 (E): H 8.356 8.356 8.332 0.024 RESID 48 (H): N 119.469 119.469 120.073 -0.604 RESID 48 (H): HA 4.673 4.673 4.641 0.032 RESID 48 (H): C 174.208 174.208 175.161 -0.953 RESID 48 (H): CA 55.247 55.247 56.165 -0.918 RESID 48 (H): CB 29.080 29.080 30.762 -1.682 RESID 48 (H): H 8.490 8.490 8.463 0.027 RESID 49 (E): N 122.320 122.320 121.588 0.732 RESID 49 (E): HA 4.313 4.313 4.244 0.069 RESID 49 (E): C 175.778 175.778 174.889 0.889 RESID 49 (E): CA 56.281 56.281 55.068 1.213 RESID 49 (E): CB 29.736 29.736 30.874 -1.138 RESID 49 (E): H 8.494 8.494 7.788 0.706 RESID 50 (D): N 121.363 121.363 120.175 1.188 RESID 50 (D): HA 4.598 4.598 4.655 -0.057 RESID 50 (D): C 176.075 176.075 175.127 0.948 RESID 50 (D): CA 54.220 54.220 53.767 0.453 RESID 50 (D): CB 40.686 40.686 40.824 -0.138 RESID 50 (D): H 8.504 8.504 8.375 0.129 RESID 51 (Q): N 120.912 120.912 116.559 4.353 RESID 51 (Q): C 176.088 176.088 176.002 0.086 RESID 51 (Q): CA 55.993 55.993 57.725 -1.732 RESID 51 (Q): CB 29.448 29.448 27.916 1.532 RESID 51 (Q): H 8.378 8.378 8.144 0.234 RESID 52 (T): N 115.165 115.165 110.703 4.462 RESID 52 (T): HA 4.272 4.272 4.682 -0.410 RESID 52 (T): C 173.951 173.951 172.848 1.103 RESID 52 (T): CA 61.933 61.933 61.201 0.732 RESID 52 (T): CB 69.862 69.862 71.546 -1.685 RESID 52 (T): H 8.185 8.185 8.153 0.032 RESID 53 (A): N 127.799 127.799 124.795 3.004 RESID 53 (A): HA 4.571 4.571 4.589 -0.018 RESID 53 (A): C 174.813 174.813 175.322 -0.509 RESID 53 (A): CA 50.362 50.362 50.800 -0.438 RESID 53 (A): CB 18.247 18.247 18.893 -0.646 RESID 53 (A): H 8.164 8.164 8.326 -0.162 RESID 57 (P): HA 4.366 4.366 4.391 -0.025 RESID 57 (P): C 176.585 176.585 175.924 0.661 RESID 57 (P): CA 62.976 62.976 62.295 0.681 RESID 57 (P): CB 32.120 32.120 32.511 -0.391 RESID 58 (H): N 118.990 118.990 117.787 1.203 RESID 58 (H): HA 4.674 4.674 4.747 -0.073 RESID 58 (H): C 173.957 173.957 175.721 -1.764 RESID 58 (H): CA 55.075 55.075 55.916 -0.841 RESID 58 (H): CB 29.079 29.079 30.553 -1.474 RESID 58 (H): H 8.486 8.486 8.345 0.141 RESID 59 (I): N 123.937 123.937 121.864 2.073 RESID 59 (I): HA 4.068 4.068 4.285 -0.217 RESID 59 (I): C 175.517 175.517 176.437 -0.920 RESID 59 (I): CA 60.640 60.640 61.005 -0.365 RESID 59 (I): CB 38.691 38.691 38.624 0.067 RESID 59 (I): H 8.187 8.187 8.549 -0.362 RESID 60 (R): N 125.434 125.434 123.513 1.921 RESID 60 (R): HA 4.205 4.205 4.371 -0.166 RESID 60 (R): C 174.903 174.903 175.180 -0.277 RESID 60 (R): CA 55.609 55.609 56.445 -0.836 RESID 60 (R): CB 31.425 31.425 30.908 0.517 RESID 60 (R): H 8.303 8.303 8.576 -0.273 RESID 61 (H): N 119.416 119.416 116.673 2.743 RESID 61 (H): HA 4.872 4.872 4.879 -0.007 RESID 61 (H): C 173.552 173.552 173.368 0.184 RESID 61 (H): CA 54.172 54.172 54.988 -0.816 RESID 61 (H): CB 30.510 30.510 32.444 -1.935 RESID 61 (H): H 8.535 8.535 8.443 0.092 RESID 62 (Y): N 120.068 120.068 121.366 -1.298 RESID 62 (Y): HA 4.477 4.477 4.491 -0.014 RESID 62 (Y): C 175.754 175.754 174.807 0.947 RESID 62 (Y): CA 57.322 57.322 54.703 2.619 RESID 62 (Y): CB 38.989 38.989 40.997 -2.008 RESID 62 (Y): H 8.689 8.689 8.857 -0.168 RESID 63 (D): N 121.402 121.402 122.552 -1.150 RESID 63 (D): HA 5.013 5.013 4.559 0.454 RESID 63 (D): C 177.664 177.664 176.687 0.977 RESID 63 (D): CA 51.243 51.243 52.870 -1.627 RESID 63 (D): CB 38.148 38.148 39.004 -0.856 RESID 63 (D): H 8.625 8.625 8.215 0.410 RESID 64 (W): N 124.289 124.289 125.307 -1.018 RESID 64 (W): HA 4.407 4.407 4.258 0.149 RESID 64 (W): C 179.011 179.011 177.863 1.148 RESID 64 (W): CA 60.455 60.455 61.080 -0.625 RESID 64 (W): CB 29.994 29.994 29.382 0.612 RESID 64 (W): H 7.801 7.801 8.389 -0.588 RESID 65 (N): N 117.954 117.954 117.327 0.627 RESID 65 (N): HA 4.211 4.211 4.455 -0.244 RESID 65 (N): C 177.015 177.015 177.284 -0.269 RESID 65 (N): CA 57.907 57.907 56.133 1.774 RESID 65 (N): CB 39.560 39.560 38.012 1.548 RESID 65 (N): H 9.399 9.399 8.898 0.501 RESID 66 (G): N 106.308 106.308 106.545 -0.237 RESID 66 (G): C 175.349 175.349 174.226 1.123 RESID 66 (G): CA 47.020 47.020 45.603 1.417 RESID 66 (G): H 8.333 8.333 7.889 0.444 RESID 67 (A): N 119.330 119.330 123.205 -3.875 RESID 67 (A): HA 4.547 4.547 4.430 0.117 RESID 67 (A): C 179.562 179.562 178.885 0.677 RESID 67 (A): CA 53.422 53.422 53.439 -0.017 RESID 67 (A): CB 20.778 20.778 19.761 1.017 RESID 67 (A): H 7.123 7.123 7.853 -0.730 RESID 68 (M): N 114.685 114.685 118.373 -3.688 RESID 68 (M): HA 4.018 4.018 4.055 -0.037 RESID 68 (M): C 177.663 177.663 178.350 -0.687 RESID 68 (M): CA 59.740 59.740 59.954 -0.214 RESID 68 (M): CB 33.145 33.145 32.621 0.524 RESID 68 (M): H 8.717 8.717 8.813 -0.096 RESID 69 (Q): N 118.509 118.509 118.493 0.016 RESID 69 (Q): HA 4.032 4.032 4.078 -0.046 RESID 69 (Q): C 175.803 175.803 176.186 -0.383 RESID 69 (Q): CA 61.868 61.868 61.143 0.725 RESID 69 (Q): CB 25.159 25.159 26.154 -0.995 RESID 69 (Q): H 8.711 8.711 7.992 0.720 RESID 70 (P): HA 4.408 4.408 4.367 0.041 RESID 70 (P): C 179.663 179.663 178.862 0.801 RESID 70 (P): CA 65.622 65.622 65.792 -0.170 RESID 70 (P): CB 31.139 31.139 31.166 -0.027 RESID 71 (M): N 116.081 116.081 117.314 -1.233 RESID 71 (M): HA 4.158 4.158 4.518 -0.360 RESID 71 (M): C 177.129 177.129 178.364 -1.235 RESID 71 (M): CA 59.926 59.926 59.131 0.795 RESID 71 (M): CB 34.221 34.221 33.253 0.968 RESID 71 (M): H 6.676 6.676 8.081 -1.405 RESID 72 (V): N 118.411 118.411 120.840 -2.429 RESID 72 (V): HA 3.293 3.293 3.228 0.065 RESID 72 (V): C 177.179 177.179 177.919 -0.740 RESID 72 (V): CA 66.777 66.777 66.781 -0.004 RESID 72 (V): CB 31.349 31.349 31.060 0.289 RESID 72 (V): H 8.362 8.362 8.963 -0.601 RESID 73 (S): N 112.325 112.325 114.816 -2.491 RESID 73 (S): HA 4.007 4.007 4.270 -0.263 RESID 73 (S): C 177.098 177.098 175.343 1.755 RESID 73 (S): CA 62.030 62.030 61.659 0.371 RESID 73 (S): CB 62.717 62.717 63.358 -0.641 RESID 73 (S): H 7.751 7.751 8.379 -0.628 RESID 74 (K): N 120.769 120.769 119.986 0.783 RESID 74 (K): HA 4.012 4.012 4.210 -0.198 RESID 74 (K): C 178.827 178.827 179.312 -0.485 RESID 74 (K): CA 58.879 58.879 57.870 1.009 RESID 74 (K): CB 32.532 32.532 32.761 -0.229 RESID 74 (K): H 7.402 7.402 7.173 0.229 RESID 75 (M): N 122.438 122.438 120.869 1.569 RESID 75 (M): HA 1.930 1.930 2.609 -0.679 RESID 75 (M): C 177.036 177.036 177.488 -0.452 RESID 75 (M): CA 58.624 58.624 57.857 0.767 RESID 75 (M): CB 32.344 32.344 31.719 0.625 RESID 75 (M): H 7.737 7.737 7.929 -0.192 RESID 76 (L): N 114.339 114.339 115.971 -1.632 RESID 76 (L): HA 3.737 3.737 4.196 -0.459 RESID 76 (L): C 177.596 177.596 177.335 0.261 RESID 76 (L): CA 56.513 56.513 54.805 1.708 RESID 76 (L): CB 41.591 41.591 41.581 0.010 RESID 76 (L): H 7.497 7.497 7.483 0.014 RESID 77 (G): N 104.177 104.177 106.157 -1.980 RESID 77 (G): C 174.095 174.095 173.674 0.421 RESID 77 (G): CA 44.540 44.540 44.544 -0.004 RESID 77 (G): H 7.297 7.297 7.741 -0.444 RESID 78 (A): N 124.611 124.611 124.663 -0.052 RESID 78 (A): HA 4.325 4.325 4.521 -0.196 RESID 78 (A): C 177.664 177.664 176.598 1.066 RESID 78 (A): CA 52.321 52.321 51.164 1.157 RESID 78 (A): CB 19.084 19.084 20.815 -1.731 RESID 78 (A): H 7.285 7.285 7.184 0.101 RESID 79 (D): N 121.546 121.546 119.048 2.498 RESID 79 (D): HA 4.427 4.427 4.625 -0.198 RESID 79 (D): C 177.171 177.171 175.620 1.551 RESID 79 (D): CA 55.605 55.605 54.170 1.435 RESID 79 (D): CB 40.492 40.492 40.351 0.141 RESID 79 (D): H 8.538 8.538 8.754 -0.216 RESID 80 (G): N 109.725 109.725 110.337 -0.612 RESID 80 (G): C 174.559 174.559 173.255 1.304 RESID 80 (G): CA 45.405 45.405 45.083 0.322 RESID 80 (G): H 8.610 8.610 8.274 0.336 RESID 81 (V): N 122.083 122.083 120.196 1.887 RESID 81 (V): HA 3.800 3.800 4.738 -0.938 RESID 81 (V): C 175.283 175.283 174.465 0.818 RESID 81 (V): CA 63.250 63.250 60.702 2.548 RESID 81 (V): CB 31.402 31.402 33.129 -1.727 RESID 81 (V): H 7.489 7.489 7.434 0.055 RESID 82 (T): N 122.356 122.356 119.861 2.495 RESID 82 (T): HA 4.396 4.396 4.547 -0.151 RESID 82 (T): C 174.325 174.325 173.236 1.089 RESID 82 (T): CA 61.072 61.072 61.288 -0.215 RESID 82 (T): CB 70.156 70.156 71.615 -1.459 RESID 82 (T): H 7.864 7.864 7.991 -0.127 RESID 83 (A): N 130.021 130.021 126.462 3.559 RESID 83 (A): HA 3.973 3.973 3.646 0.327 RESID 83 (A): C 177.978 177.978 177.697 0.281 RESID 83 (A): CA 52.948 52.948 53.271 -0.323 RESID 83 (A): CB 18.468 18.468 18.342 0.126 RESID 83 (A): H 8.729 8.729 8.600 0.129 RESID 84 (G): N 110.093 110.093 111.355 -1.262 RESID 84 (G): C 174.787 174.787 173.993 0.794 RESID 84 (G): CA 45.210 45.210 44.582 0.628 RESID 84 (G): H 8.675 8.675 8.918 -0.243 RESID 85 (S): N 115.189 115.189 116.057 -0.868 RESID 85 (S): HA 4.569 4.569 4.208 0.361 RESID 85 (S): C 172.491 172.491 174.249 -1.758 RESID 85 (S): CA 59.099 59.099 57.508 1.591 RESID 85 (S): CB 65.399 65.399 65.447 -0.048 RESID 85 (S): H 7.452 7.452 7.443 0.009 RESID 86 (V): N 124.331 124.331 124.303 0.028 RESID 86 (V): HA 4.879 4.879 4.276 0.603 RESID 86 (V): C 176.013 176.013 174.366 1.647 RESID 86 (V): CA 62.853 62.853 61.516 1.337 RESID 86 (V): CB 32.239 32.239 32.203 0.036 RESID 86 (V): H 9.431 9.431 8.218 1.213 RESID 87 (L): N 130.783 130.783 131.124 -0.341 RESID 87 (L): HA 4.810 4.810 4.520 0.290 RESID 87 (L): C 173.896 173.896 174.333 -0.437 RESID 87 (L): CA 53.442 53.442 52.600 0.842 RESID 87 (L): CB 46.178 46.178 41.077 5.101 RESID 87 (L): H 9.198 9.198 8.876 0.322 RESID 88 (L): N 128.383 128.383 129.918 -1.535 RESID 88 (L): HA 4.453 4.453 4.339 0.114 RESID 88 (L): C 173.805 173.805 175.629 -1.824 RESID 88 (L): CA 54.418 54.418 54.256 0.162 RESID 88 (L): CB 43.743 43.743 41.132 2.611 RESID 88 (L): H 8.309 8.309 7.958 0.351 RESID 89 (V): N 128.767 128.767 123.179 5.588 RESID 89 (V): HA 3.950 3.950 3.929 0.021 RESID 89 (V): C 174.512 174.512 174.779 -0.267 RESID 89 (V): CA 62.122 62.122 61.292 0.830 RESID 89 (V): CB 32.017 32.017 32.090 -0.073 RESID 89 (V): H 8.767 8.767 7.792 0.975 RESID 90 (D): N 126.887 126.887 127.136 -0.249 RESID 90 (D): HA 4.583 4.583 4.503 0.080 RESID 90 (D): C 175.333 175.333 176.078 -0.745 RESID 90 (D): CA 53.311 53.311 53.559 -0.248 RESID 90 (D): CB 42.066 42.066 42.382 -0.315 RESID 90 (D): H 7.857 7.857 8.368 -0.511 RESID 91 (S): N 116.168 116.168 116.457 -0.289 RESID 91 (S): HA 4.238 4.238 4.222 0.016 RESID 91 (S): C 174.271 174.271 175.523 -1.252 RESID 91 (S): CA 58.589 58.589 59.564 -0.975 RESID 91 (S): CB 63.647 63.647 63.163 0.484 RESID 91 (S): H 7.701 7.701 8.363 -0.662 RESID 92 (V): N 124.074 124.074 126.304 -2.230 RESID 92 (V): HA 3.711 3.711 3.760 -0.049 RESID 92 (V): C 175.840 175.840 175.595 0.245 RESID 92 (V): CA 62.687 62.687 63.730 -1.043 RESID 92 (V): CB 31.163 31.163 31.581 -0.418 RESID 92 (V): H 7.869 7.869 8.895 -1.026 RESID 93 (N): N 126.619 126.619 122.539 4.080 RESID 93 (N): HA 4.689 4.689 4.728 -0.039 RESID 93 (N): C 174.982 174.982 174.239 0.743 RESID 93 (N): CA 52.616 52.616 52.545 0.071 RESID 93 (N): CB 40.407 40.407 40.719 -0.312 RESID 93 (N): H 8.336 8.336 8.575 -0.239 RESID 94 (N): N 122.103 122.103 119.017 3.086 RESID 94 (N): HA 4.870 4.870 4.971 -0.101 RESID 94 (N): C 174.382 174.382 175.149 -0.767 RESID 94 (N): CA 53.069 53.069 52.447 0.622 RESID 94 (N): CB 38.126 38.126 38.626 -0.500 RESID 94 (N): H 9.086 9.086 8.831 0.255 RESID 95 (R): N 128.351 128.351 123.794 4.557 RESID 95 (R): HA 4.766 4.766 4.687 0.079 RESID 95 (R): C 177.101 177.101 176.821 0.280 RESID 95 (R): CA 54.709 54.709 55.523 -0.814 RESID 95 (R): CB 29.410 29.410 30.902 -1.492 RESID 95 (R): H 9.282 9.282 9.013 0.269 RESID 96 (T): N 111.421 111.421 116.079 -4.658 RESID 96 (T): HA 4.881 4.881 4.153 0.728 RESID 96 (T): C 174.207 174.207 174.865 -0.658 RESID 96 (T): CA 61.844 61.844 62.577 -0.733 RESID 96 (T): CB 71.436 71.436 69.391 2.045 RESID 96 (T): H 7.879 7.879 7.730 0.149 RESID 97 (N): N 115.266 115.266 117.836 -2.570 RESID 97 (N): HA 4.717 4.717 4.588 0.129 RESID 97 (N): C 175.369 175.369 175.556 -0.187 RESID 97 (N): CA 52.774 52.774 54.642 -1.868 RESID 97 (N): CB 37.321 37.321 38.794 -1.473 RESID 97 (N): H 8.256 8.256 8.671 -0.415 RESID 98 (G): N 108.006 108.006 105.682 2.324 RESID 98 (G): C 171.871 171.871 172.728 -0.857 RESID 98 (G): CA 45.397 45.397 44.274 1.123 RESID 98 (G): H 8.190 8.190 7.257 0.933 RESID 99 (S): N 116.352 116.352 116.535 -0.183 RESID 99 (S): HA 4.451 4.451 5.424 -0.973 RESID 99 (S): C 172.970 172.970 173.765 -0.795 RESID 99 (S): CA 58.220 58.220 57.294 0.926 RESID 99 (S): CB 63.832 63.832 65.021 -1.189 RESID 99 (S): H 8.513 8.513 8.310 0.203 RESID 100 (L): N 121.645 121.645 119.849 1.796 RESID 100 (L): HA 4.621 4.621 4.942 -0.321 RESID 100 (L): C 175.209 175.209 176.226 -1.017 RESID 100 (L): CA 54.669 54.669 53.388 1.282 RESID 100 (L): CB 45.025 45.025 44.794 0.231 RESID 100 (L): H 7.654 7.654 8.536 -0.882 RESID 101 (N): N 120.626 120.626 119.797 0.829 RESID 101 (N): HA 4.922 4.922 5.013 -0.091 RESID 101 (N): C 175.370 175.370 175.706 -0.336 RESID 101 (N): CA 52.275 52.275 51.807 0.468 RESID 101 (N): CB 36.776 36.776 37.967 -1.191 RESID 101 (N): H 9.196 9.196 8.746 0.450 RESID 102 (A): N 130.306 130.306 127.062 3.244 RESID 102 (A): HA 3.641 3.641 3.779 -0.138 RESID 102 (A): C 178.968 178.968 177.961 1.007 RESID 102 (A): CA 54.255 54.255 54.125 0.130 RESID 102 (A): CB 18.233 18.233 18.638 -0.405 RESID 102 (A): H 8.444 8.444 8.247 0.197 RESID 103 (A): N 124.649 124.649 120.804 3.845 RESID 103 (A): HA 4.203 4.203 4.013 0.190 RESID 103 (A): C 180.431 180.431 178.885 1.546 RESID 103 (A): CA 55.545 55.545 54.408 1.137 RESID 103 (A): CB 17.534 17.534 18.392 -0.858 RESID 103 (A): H 8.397 8.397 7.628 0.769 RESID 104 (E): N 119.504 119.504 120.166 -0.662 RESID 104 (E): HA 4.076 4.076 3.965 0.111 RESID 104 (E): C 179.225 179.225 177.944 1.281 RESID 104 (E): CA 58.553 58.553 58.714 -0.161 RESID 104 (E): CB 29.870 29.870 28.885 0.985 RESID 104 (E): H 7.489 7.489 8.364 -0.875 RESID 105 (A): N 122.877 122.877 121.322 1.555 RESID 105 (A): HA 2.792 2.792 3.376 -0.584 RESID 105 (A): C 178.157 178.157 179.297 -1.140 RESID 105 (A): CA 55.098 55.098 54.526 0.572 RESID 105 (A): CB 15.570 15.570 16.933 -1.363 RESID 105 (A): H 6.793 6.793 7.269 -0.476 RESID 106 (T): N 115.245 115.245 115.587 -0.342 RESID 106 (T): HA 3.538 3.538 3.837 -0.299 RESID 106 (T): C 175.624 175.624 176.084 -0.460 RESID 106 (T): CA 67.165 67.165 67.569 -0.404 RESID 106 (T): CB 68.903 68.903 68.472 0.431 RESID 106 (T): H 8.073 8.073 8.142 -0.069 RESID 107 (E): N 121.514 121.514 121.947 -0.433 RESID 107 (E): HA 3.937 3.937 3.935 0.002 RESID 107 (E): C 178.498 178.498 178.498 0.000 RESID 107 (E): CA 59.365 59.365 59.694 -0.329 RESID 107 (E): CB 28.844 28.844 28.958 -0.114 RESID 107 (E): H 8.091 8.091 7.978 0.113 RESID 108 (T): N 116.209 116.209 117.514 -1.305 RESID 108 (T): HA 3.935 3.935 4.044 -0.109 RESID 108 (T): C 176.043 176.043 176.543 -0.500 RESID 108 (T): CA 67.202 67.202 66.520 0.682 RESID 108 (T): CB 68.304 68.304 68.876 -0.572 RESID 108 (T): H 7.764 7.764 7.751 0.013 RESID 109 (L): N 125.420 125.420 122.533 2.887 RESID 109 (L): HA 4.056 4.056 3.899 0.157 RESID 109 (L): C 178.034 178.034 178.855 -0.821 RESID 109 (L): CA 58.424 58.424 58.638 -0.214 RESID 109 (L): CB 41.377 41.377 41.466 -0.089 RESID 109 (L): H 7.919 7.919 8.616 -0.697 RESID 110 (R): N 117.180 117.180 117.589 -0.409 RESID 110 (R): HA 3.651 3.651 3.806 -0.155 RESID 110 (R): C 178.921 178.921 179.125 -0.204 RESID 110 (R): CA 60.916 60.916 59.858 1.058 RESID 110 (R): CB 30.194 30.194 29.794 0.400 RESID 110 (R): H 8.347 8.347 7.799 0.548 RESID 111 (N): N 117.043 117.043 118.063 -1.020 RESID 111 (N): HA 4.418 4.418 4.516 -0.098 RESID 111 (N): C 177.600 177.600 177.404 0.196 RESID 111 (N): CA 56.229 56.229 55.960 0.269 RESID 111 (N): CB 38.131 38.131 38.647 -0.516 RESID 111 (N): H 8.091 8.091 7.801 0.290 RESID 112 (A): N 123.200 123.200 123.793 -0.593 RESID 112 (A): HA 4.265 4.265 4.223 0.042 RESID 112 (A): C 179.976 179.976 179.897 0.079 RESID 112 (A): CA 54.637 54.637 54.975 -0.338 RESID 112 (A): CB 17.311 17.311 18.565 -1.254 RESID 112 (A): H 8.345 8.345 8.493 -0.148 RESID 113 (L): N 117.742 117.742 118.639 -0.897 RESID 113 (L): HA 4.083 4.083 4.133 -0.050 RESID 113 (L): C 177.609 177.609 179.187 -1.578 RESID 113 (L): CA 56.673 56.673 57.602 -0.929 RESID 113 (L): CB 43.640 43.640 40.662 2.978 RESID 113 (L): H 7.964 7.964 8.883 -0.919 RESID 114 (A): N 121.983 121.983 122.197 -0.214 RESID 114 (A): HA 4.327 4.327 4.022 0.305 RESID 114 (A): C 179.237 179.237 179.414 -0.177 RESID 114 (A): CA 54.112 54.112 54.891 -0.779 RESID 114 (A): CB 18.907 18.907 18.597 0.310 RESID 114 (A): H 8.072 8.072 7.940 0.132 RESID 115 (N): N 115.929 115.929 115.795 0.134 RESID 115 (N): HA 4.526 4.526 4.473 0.053 RESID 115 (N): C 175.964 175.964 177.250 -1.286 RESID 115 (N): CA 54.774 54.774 55.820 -1.046 RESID 115 (N): CB 38.663 38.663 38.366 0.297 RESID 115 (N): H 8.203 8.203 8.136 0.067 RESID 116 (N): N 117.051 117.051 117.274 -0.223 RESID 116 (N): HA 4.482 4.482 4.637 -0.155 RESID 116 (N): C 175.675 175.675 176.323 -0.648 RESID 116 (N): CA 55.278 55.278 53.993 1.285 RESID 116 (N): CB 39.503 39.503 39.321 0.182 RESID 116 (N): H 7.977 7.977 7.483 0.494 RESID 117 (G): N 105.952 105.952 108.078 -2.126 RESID 117 (G): C 174.365 174.365 174.695 -0.330 RESID 117 (G): CA 46.066 46.066 46.336 -0.270 RESID 117 (G): H 8.180 8.180 7.873 0.307 RESID 118 (K): N 118.473 118.473 116.637 1.836 RESID 118 (K): HA 4.036 4.036 4.363 -0.327 RESID 118 (K): C 175.620 175.620 176.506 -0.886 RESID 118 (K): CA 58.039 58.039 57.166 0.873 RESID 118 (K): CB 32.592 32.592 33.245 -0.653 RESID 118 (K): H 7.721 7.721 8.095 -0.374 RESID 119 (F): N 114.490 114.490 118.981 -4.491 RESID 119 (F): HA 5.016 5.016 5.220 -0.204 RESID 119 (F): C 176.477 176.477 176.496 -0.019 RESID 119 (F): CA 56.762 56.762 57.451 -0.689 RESID 119 (F): CB 42.443 42.443 40.415 2.028 RESID 119 (F): H 8.252 8.252 7.723 0.529 RESID 120 (T): N 118.873 118.873 118.749 0.124 RESID 120 (T): HA 4.425 4.425 4.667 -0.242 RESID 120 (T): C 173.337 173.337 173.025 0.312 RESID 120 (T): CA 62.038 62.038 61.685 0.352 RESID 120 (T): CB 70.090 70.090 69.808 0.282 RESID 120 (T): H 8.539 8.539 9.021 -0.482 RESID 121 (L): N 126.426 126.426 127.641 -1.215 RESID 121 (L): HA 5.092 5.092 4.684 0.408 RESID 121 (L): C 178.286 178.286 176.862 1.424 RESID 121 (L): CA 54.089 54.089 53.691 0.398 RESID 121 (L): CB 41.860 41.860 42.794 -0.934 RESID 121 (L): H 8.956 8.956 8.554 0.402 RESID 122 (V): N 123.765 123.765 120.804 2.961 RESID 122 (V): HA 3.947 3.947 4.356 -0.409 RESID 122 (V): C 176.891 176.891 174.519 2.372 RESID 122 (V): CA 63.412 63.412 60.880 2.532 RESID 122 (V): CB 32.472 32.472 33.741 -1.269 RESID 122 (V): H 7.932 7.932 7.831 0.101 RESID 123 (S): N 127.276 127.276 119.242 8.034 RESID 123 (S): HA 4.445 4.445 4.548 -0.103 RESID 123 (S): C 174.560 174.560 175.507 -0.947 RESID 123 (S): CA 57.975 57.975 56.360 1.615 RESID 123 (S): CB 65.428 65.428 64.758 0.670 RESID 123 (S): H 9.131 9.131 8.178 0.953 RESID 124 (A): N 124.708 124.708 123.536 1.172 RESID 124 (A): HA 4.058 4.058 4.081 -0.023 RESID 124 (A): C 180.757 180.757 179.299 1.458 RESID 124 (A): CA 55.379 55.379 55.242 0.137 RESID 124 (A): CB 18.026 18.026 18.583 -0.557 RESID 124 (A): H 9.028 9.028 8.715 0.313 RESID 125 (Q): N 118.359 118.359 117.385 0.974 RESID 125 (Q): HA 4.101 4.101 3.950 0.151 RESID 125 (Q): C 178.419 178.419 177.694 0.725 RESID 125 (Q): CA 59.253 59.253 58.601 0.652 RESID 125 (Q): CB 28.174 28.174 28.304 -0.130 RESID 125 (Q): H 8.594 8.594 8.389 0.205 RESID 126 (Q): N 120.054 120.054 117.115 2.939 RESID 126 (Q): HA 3.983 3.983 4.245 -0.262 RESID 126 (Q): C 179.090 179.090 177.800 1.290 RESID 126 (Q): CA 58.929 58.929 58.145 0.784 RESID 126 (Q): CB 29.084 29.084 29.738 -0.655 RESID 126 (Q): H 7.907 7.907 7.583 0.324 RESID 127 (L): N 119.998 119.998 122.463 -2.465 RESID 127 (L): HA 3.937 3.937 3.971 -0.034 RESID 127 (L): C 177.893 177.893 178.089 -0.196 RESID 127 (L): CA 58.050 58.050 58.605 -0.555 RESID 127 (L): CB 41.704 41.704 41.859 -0.155 RESID 127 (L): H 8.100 8.100 8.612 -0.512 RESID 128 (S): N 114.373 114.373 113.979 0.394 RESID 128 (S): C 177.333 177.333 176.632 0.701 RESID 128 (S): CA 62.123 62.123 61.465 0.658 RESID 128 (S): CB 62.821 62.821 63.103 -0.282 RESID 128 (S): H 8.258 8.258 7.870 0.388 RESID 129 (M): N 120.405 120.405 120.512 -0.107 RESID 129 (M): HA 4.246 4.246 4.038 0.208 RESID 129 (M): C 178.083 178.083 178.380 -0.297 RESID 129 (M): CA 58.410 58.410 57.999 0.411 RESID 129 (M): CB 32.333 32.333 31.629 0.704 RESID 129 (M): H 7.918 7.918 7.828 0.090 RESID 130 (A): N 122.811 122.811 122.202 0.609 RESID 130 (A): HA 4.113 4.113 3.808 0.305 RESID 130 (A): C 180.056 180.056 179.427 0.629 RESID 130 (A): CA 55.068 55.068 55.514 -0.446 RESID 130 (A): CB 19.307 19.307 18.081 1.226 RESID 130 (A): H 8.023 8.023 8.834 -0.811 RESID 131 (K): N 115.973 115.973 117.449 -1.476 RESID 131 (K): HA 3.710 3.710 3.849 -0.139 RESID 131 (K): C 178.321 178.321 179.481 -1.160 RESID 131 (K): CA 60.930 60.930 59.398 1.532 RESID 131 (K): CB 32.371 32.371 31.947 0.424 RESID 131 (K): H 8.216 8.216 8.103 0.113 RESID 132 (Q): N 118.311 118.311 118.393 -0.082 RESID 132 (Q): HA 4.209 4.209 4.285 -0.076 RESID 132 (Q): C 180.031 180.031 178.793 1.238 RESID 132 (Q): CA 59.139 59.139 58.274 0.865 RESID 132 (Q): CB 28.753 28.753 28.718 0.035 RESID 132 (Q): H 7.814 7.814 7.744 0.070 RESID 133 (Q): N 119.817 119.817 117.900 1.917 RESID 133 (Q): HA 4.061 4.061 4.040 0.021 RESID 133 (Q): C 177.492 177.492 178.077 -0.585 RESID 133 (Q): CA 58.553 58.553 58.472 0.081 RESID 133 (Q): CB 28.441 28.441 28.864 -0.423 RESID 133 (Q): H 8.184 8.184 8.349 -0.165 RESID 134 (L): N 118.048 118.048 114.933 3.115 RESID 134 (L): HA 4.387 4.387 4.377 0.010 RESID 134 (L): C 177.011 177.011 177.866 -0.855 RESID 134 (L): CA 54.643 54.643 55.474 -0.831 RESID 134 (L): CB 42.590 42.590 42.703 -0.113 RESID 134 (L): H 7.537 7.537 7.893 -0.356 RESID 135 (G): N 107.930 107.930 105.660 2.270 RESID 135 (G): C 174.507 174.507 174.778 -0.271 RESID 135 (G): CA 46.108 46.108 44.867 1.241 RESID 135 (G): H 7.808 7.808 7.812 -0.004 RESID 136 (L): N 120.357 120.357 122.013 -1.656 RESID 136 (L): HA 4.541 4.541 4.350 0.191 RESID 136 (L): C 176.560 176.560 176.121 0.439 RESID 136 (L): CA 53.594 53.594 55.158 -1.564 RESID 136 (L): CB 42.991 42.991 42.835 0.156 RESID 136 (L): H 8.074 8.074 8.052 0.022 RESID 137 (S): N 118.417 118.417 111.974 6.443 RESID 137 (S): HA 4.730 4.730 4.911 -0.181 RESID 137 (S): C 174.656 174.656 173.026 1.630 RESID 137 (S): CA 56.467 56.467 55.717 0.750 RESID 137 (S): CB 63.455 63.455 64.609 -1.154 RESID 137 (S): H 8.852 8.852 8.485 0.367 RESID 138 (P): HA 4.225 4.225 4.293 -0.068 RESID 138 (P): C 177.560 177.560 176.896 0.664 RESID 138 (P): CA 65.266 65.266 64.609 0.657 RESID 138 (P): CB 32.096 32.096 32.229 -0.133 RESID 139 (Q): N 113.852 113.852 115.159 -1.307 RESID 139 (Q): HA 4.273 4.273 4.242 0.031 RESID 139 (Q): C 176.293 176.293 176.353 -0.060 RESID 139 (Q): CA 56.073 56.073 57.076 -1.003 RESID 139 (Q): CB 28.734 28.734 29.314 -0.580 RESID 139 (Q): H 8.024 8.024 7.878 0.146 RESID 140 (D): N 121.584 121.584 119.764 1.820 RESID 140 (D): HA 4.590 4.590 4.423 0.167 RESID 140 (D): C 176.407 176.407 176.229 0.178 RESID 140 (D): CA 55.012 55.012 56.064 -1.052 RESID 140 (D): CB 41.841 41.841 41.667 0.174 RESID 140 (D): H 7.657 7.657 7.676 -0.019 RESID 141 (S): N 117.327 117.327 110.278 7.049 RESID 141 (S): HA 4.581 4.581 4.113 0.468 RESID 141 (S): C 174.638 174.638 175.301 -0.663 RESID 141 (S): CA 57.729 57.729 59.703 -1.974 RESID 141 (S): CB 64.396 64.396 63.294 1.102 RESID 141 (S): H 8.479 8.479 7.429 1.050 RESID 142 (L): N 121.973 121.973 120.592 1.381 RESID 142 (L): HA 4.100 4.100 4.135 -0.035 RESID 142 (L): C 177.284 177.284 178.608 -1.324 RESID 142 (L): CA 55.774 55.774 56.994 -1.220 RESID 142 (L): CB 41.260 41.260 41.859 -0.599 RESID 142 (L): H 9.184 9.184 9.325 -0.141 RESID 143 (G): N 105.047 105.047 104.594 0.453 RESID 143 (G): C 174.932 174.932 174.372 0.560 RESID 143 (G): CA 46.219 46.219 46.329 -0.110 RESID 143 (G): H 8.279 8.279 9.017 -0.738 RESID 144 (T): N 113.208 113.208 114.648 -1.440 RESID 144 (T): HA 4.406 4.406 4.557 -0.151 RESID 144 (T): C 174.957 174.957 174.585 0.372 RESID 144 (T): CA 61.005 61.005 60.094 0.911 RESID 144 (T): CB 70.202 70.202 71.294 -1.092 RESID 144 (T): H 7.650 7.650 7.449 0.201 RESID 145 (R): N 125.189 125.189 126.216 -1.027 RESID 145 (R): HA 4.021 4.021 4.149 -0.128 RESID 145 (R): C 177.630 177.630 178.621 -0.991 RESID 145 (R): CA 59.676 59.676 59.170 0.506 RESID 145 (R): CB 29.891 29.891 29.308 0.583 RESID 145 (R): H 8.758 8.758 8.881 -0.123 RESID 146 (S): N 112.109 112.109 113.366 -1.257 RESID 146 (S): HA 4.097 4.097 4.294 -0.197 RESID 146 (S): C 177.531 177.531 176.324 1.207 RESID 146 (S): CA 61.516 61.516 61.482 0.034 RESID 146 (S): CB 62.210 62.210 62.440 -0.230 RESID 146 (S): H 8.443 8.443 8.716 -0.273 RESID 147 (K): N 122.809 122.809 122.026 0.783 RESID 147 (K): HA 4.170 4.170 4.152 0.018 RESID 147 (K): C 177.856 177.856 178.660 -0.804 RESID 147 (K): CA 58.686 58.686 59.076 -0.390 RESID 147 (K): CB 32.413 32.413 32.516 -0.103 RESID 147 (K): H 7.444 7.444 8.000 -0.556 RESID 148 (A): N 121.555 121.555 123.501 -1.946 RESID 148 (A): HA 3.890 3.890 4.026 -0.136 RESID 148 (A): C 179.284 179.284 179.273 0.011 RESID 148 (A): CA 55.571 55.571 55.238 0.333 RESID 148 (A): CB 19.343 19.343 18.493 0.850 RESID 148 (A): H 8.013 8.013 8.453 -0.440 RESID 149 (I): N 116.550 116.550 118.752 -2.202 RESID 149 (I): HA 3.530 3.530 3.629 -0.099 RESID 149 (I): C 177.584 177.584 178.192 -0.608 RESID 149 (I): CA 65.002 65.002 65.456 -0.454 RESID 149 (I): CB 37.656 37.656 37.841 -0.185 RESID 149 (I): H 8.293 8.293 8.777 -0.484 RESID 150 (G): N 106.997 106.997 108.538 -1.541 RESID 150 (G): C 176.883 176.883 175.985 0.898 RESID 150 (G): CA 47.324 47.324 47.306 0.018 RESID 150 (G): H 7.680 7.680 8.381 -0.701 RESID 151 (I): N 122.296 122.296 122.608 -0.312 RESID 151 (I): HA 3.540 3.540 3.563 -0.023 RESID 151 (I): C 177.367 177.367 177.797 -0.430 RESID 151 (I): CA 64.875 64.875 64.814 0.061 RESID 151 (I): CB 37.416 37.416 38.103 -0.687 RESID 151 (I): H 8.077 8.077 7.670 0.407 RESID 152 (A): N 120.866 120.866 121.830 -0.964 RESID 152 (A): HA 3.806 3.806 3.894 -0.088 RESID 152 (A): C 179.805 179.805 179.616 0.189 RESID 152 (A): CA 55.189 55.189 55.526 -0.337 RESID 152 (A): CB 19.407 19.407 18.392 1.015 RESID 152 (A): H 8.530 8.530 8.680 -0.150 RESID 153 (R): N 116.459 116.459 115.287 1.172 RESID 153 (R): HA 4.072 4.072 4.165 -0.093 RESID 153 (R): C 179.432 179.432 178.260 1.172 RESID 153 (R): CA 59.251 59.251 58.214 1.037 RESID 153 (R): CB 29.964 29.964 30.458 -0.494 RESID 153 (R): H 8.564 8.564 8.139 0.425 RESID 154 (N): N 119.152 119.152 116.206 2.946 RESID 154 (N): HA 4.440 4.440 4.592 -0.152 RESID 154 (N): C 177.180 177.180 176.494 0.686 RESID 154 (N): CA 56.527 56.527 54.747 1.780 RESID 154 (N): CB 39.322 39.322 38.530 0.792 RESID 154 (N): H 7.674 7.674 7.890 -0.216 RESID 155 (V): N 109.163 109.163 116.839 -7.676 RESID 155 (V): HA 4.450 4.450 4.146 0.304 RESID 155 (V): C 175.169 175.169 176.219 -1.050 RESID 155 (V): CA 60.901 60.901 62.259 -1.358 RESID 155 (V): CB 31.930 31.930 32.888 -0.958 RESID 155 (V): H 7.754 7.754 7.603 0.151 RESID 156 (G): N 109.022 109.022 107.524 1.498 RESID 156 (G): C 174.628 174.628 173.381 1.247 RESID 156 (G): CA 45.937 45.937 45.192 0.745 RESID 156 (G): H 7.590 7.590 7.852 -0.262 RESID 157 (A): N 120.391 120.391 121.453 -1.062 RESID 157 (A): HA 4.118 4.118 4.628 -0.510 RESID 157 (A): C 176.377 176.377 175.659 0.718 RESID 157 (A): CA 51.492 51.492 50.448 1.044 RESID 157 (A): CB 19.781 19.781 21.349 -1.568 RESID 157 (A): H 8.266 8.266 8.051 0.215 RESID 158 (H): N 119.967 119.967 117.142 2.825 RESID 158 (H): HA 4.493 4.493 4.941 -0.448 RESID 158 (H): C 175.363 175.363 175.367 -0.004 RESID 158 (H): CA 56.433 56.433 57.599 -1.167 RESID 158 (H): CB 31.757 31.757 32.446 -0.689 RESID 158 (H): H 8.808 8.808 9.246 -0.438 RESID 159 (Y): N 115.212 115.212 114.982 0.230 RESID 159 (Y): HA 5.720 5.720 4.864 0.856 RESID 159 (Y): C 174.383 174.383 174.483 -0.100 RESID 159 (Y): CA 55.652 55.652 57.551 -1.899 RESID 159 (Y): CB 44.483 44.483 42.737 1.746 RESID 159 (Y): H 7.873 7.873 7.971 -0.098 RESID 160 (V): N 120.870 120.870 118.681 2.189 RESID 160 (V): HA 4.793 4.793 4.762 0.031 RESID 160 (V): C 173.032 173.032 173.943 -0.911 RESID 160 (V): CA 60.534 60.534 60.163 0.371 RESID 160 (V): CB 35.619 35.619 36.261 -0.643 RESID 160 (V): H 8.907 8.907 8.941 -0.034 RESID 161 (L): N 127.713 127.713 128.710 -0.997 RESID 161 (L): HA 5.227 5.227 4.969 0.258 RESID 161 (L): C 175.029 175.029 175.012 0.017 RESID 161 (L): CA 53.214 53.214 53.386 -0.172 RESID 161 (L): CB 45.443 45.443 43.030 2.413 RESID 161 (L): H 8.679 8.679 8.885 -0.206 RESID 162 (Y): N 129.946 129.946 129.519 0.427 RESID 162 (Y): HA 4.859 4.859 5.013 -0.154 RESID 162 (Y): C 174.999 174.999 175.019 -0.020 RESID 162 (Y): CA 57.483 57.483 58.733 -1.250 RESID 162 (Y): CB 40.900 40.900 38.397 2.503 RESID 162 (Y): H 9.401 9.401 9.674 -0.273 RESID 163 (S): N 116.344 116.344 118.754 -2.410 RESID 163 (S): HA 5.549 5.549 5.459 0.090 RESID 163 (S): C 173.621 173.621 173.583 0.038 RESID 163 (S): CA 58.315 58.315 56.261 2.054 RESID 163 (S): CB 66.774 66.774 64.752 2.022 RESID 163 (S): H 8.765 8.765 8.699 0.066 RESID 164 (S): N 114.581 114.581 116.709 -2.128 RESID 164 (S): HA 5.174 5.174 5.034 0.140 RESID 164 (S): C 172.210 172.210 172.529 -0.319 RESID 164 (S): CA 56.728 56.728 57.596 -0.868 RESID 164 (S): CB 66.224 66.224 66.369 -0.145 RESID 164 (S): H 8.942 8.942 8.334 0.608 RESID 165 (A): N 126.629 126.629 121.914 4.715 RESID 165 (A): HA 5.470 5.470 5.678 -0.208 RESID 165 (A): C 174.550 174.550 176.044 -1.494 RESID 165 (A): CA 49.481 49.481 51.193 -1.712 RESID 165 (A): CB 20.010 20.010 22.189 -2.179 RESID 165 (A): H 8.780 8.780 8.232 0.548 RESID 166 (S): N 117.524 117.524 118.806 -1.282 RESID 166 (S): HA 4.440 4.440 4.835 -0.395 RESID 166 (S): C 172.972 172.972 174.297 -1.325 RESID 166 (S): CA 56.699 56.699 56.310 0.389 RESID 166 (S): CB 66.218 66.218 66.192 0.026 RESID 166 (S): H 9.376 9.376 8.900 0.476 RESID 167 (G): N 108.113 108.113 109.722 -1.609 RESID 167 (G): C 173.509 173.509 173.244 0.265 RESID 167 (G): CA 45.163 45.163 46.025 -0.862 RESID 167 (G): H 8.279 8.279 8.685 -0.406 RESID 168 (N): N 123.082 123.082 119.623 3.459 RESID 168 (N): HA 4.488 4.488 4.927 -0.439 RESID 168 (N): C 177.496 177.496 175.166 2.330 RESID 168 (N): CA 52.716 52.716 51.187 1.529 RESID 168 (N): CB 39.785 39.785 41.116 -1.331 RESID 168 (N): H 8.530 8.530 7.869 0.661 RESID 169 (V): N 125.917 125.917 124.535 1.382 RESID 169 (V): HA 3.681 3.681 3.842 -0.161 RESID 169 (V): C 175.643 175.643 176.655 -1.012 RESID 169 (V): CA 64.759 64.759 65.151 -0.392 RESID 169 (V): CB 31.835 31.835 32.231 -0.396 RESID 169 (V): H 8.959 8.959 8.683 0.276 RESID 170 (N): N 118.750 118.750 115.601 3.149 RESID 170 (N): HA 4.521 4.521 4.232 0.289 RESID 170 (N): C 175.588 175.588 173.735 1.853 RESID 170 (N): CA 54.993 54.993 55.119 -0.126 RESID 170 (N): CB 38.803 38.803 39.066 -0.263 RESID 170 (N): H 8.553 8.553 8.656 -0.103 RESID 171 (A): N 120.265 120.265 119.894 0.371 RESID 171 (A): HA 4.722 4.722 4.487 0.235 RESID 171 (A): C 172.344 172.344 174.363 -2.019 RESID 171 (A): CA 51.087 51.087 49.645 1.442 RESID 171 (A): CB 18.119 18.119 19.931 -1.812 RESID 171 (A): H 7.726 7.726 7.138 0.588 RESID 172 (P): HA 4.671 4.671 5.169 -0.498 RESID 172 (P): C 175.260 175.260 176.018 -0.758 RESID 172 (P): CA 63.708 63.708 61.568 2.140 RESID 172 (P): CB 32.842 32.842 33.265 -0.423 RESID 173 (T): N 115.724 115.724 117.178 -1.454 RESID 173 (T): HA 4.610 4.610 4.516 0.094 RESID 173 (T): C 173.912 173.912 173.941 -0.029 RESID 173 (T): CA 61.959 61.959 63.255 -1.296 RESID 173 (T): CB 70.177 70.177 68.829 1.348 RESID 173 (T): H 8.795 8.795 9.093 -0.298 RESID 174 (L): N 129.818 129.818 130.705 -0.887 RESID 174 (L): HA 5.173 5.173 5.211 -0.038 RESID 174 (L): C 174.373 174.373 175.902 -1.529 RESID 174 (L): CA 53.342 53.342 53.961 -0.619 RESID 174 (L): CB 44.696 44.696 42.251 2.445 RESID 174 (L): H 9.348 9.348 9.232 0.116 RESID 175 (Q): N 124.824 124.824 127.976 -3.152 RESID 175 (Q): HA 5.249 5.249 4.677 0.572 RESID 175 (Q): C 175.058 175.058 175.033 0.025 RESID 175 (Q): CA 54.216 54.216 55.765 -1.549 RESID 175 (Q): CB 32.040 32.040 29.046 2.994 RESID 175 (Q): H 9.125 9.125 8.985 0.140 RESID 176 (M): N 121.856 121.856 123.279 -1.423 RESID 176 (M): HA 5.566 5.566 5.639 -0.073 RESID 176 (M): C 175.098 175.098 175.533 -0.435 RESID 176 (M): CA 54.701 54.701 54.084 0.617 RESID 176 (M): CB 38.939 38.939 37.450 1.489 RESID 176 (M): H 8.568 8.568 8.974 -0.406 RESID 177 (Q): N 118.183 118.183 120.402 -2.219 RESID 177 (Q): HA 5.036 5.036 4.650 0.386 RESID 177 (Q): C 173.115 173.115 173.264 -0.149 RESID 177 (Q): CA 55.541 55.541 56.116 -0.575 RESID 177 (Q): CB 33.539 33.539 32.742 0.797 RESID 177 (Q): H 9.143 9.143 9.053 0.090 RESID 178 (L): N 125.893 125.893 129.915 -4.022 RESID 178 (L): HA 5.226 5.226 5.425 -0.199 RESID 178 (L): C 173.835 173.835 174.908 -1.073 RESID 178 (L): CA 53.629 53.629 53.809 -0.180 RESID 178 (L): CB 45.966 45.966 44.225 1.741 RESID 178 (L): H 9.370 9.370 9.559 -0.189 RESID 179 (M): N 128.662 128.662 126.800 1.862 RESID 179 (M): HA 5.302 5.302 5.284 0.018 RESID 179 (M): C 175.640 175.640 174.747 0.893 RESID 179 (M): CA 54.025 54.025 54.426 -0.401 RESID 179 (M): CB 37.724 37.724 34.616 3.108 RESID 179 (M): H 9.795 9.795 8.543 1.252 RESID 180 (L): N 129.401 129.401 127.774 1.627 RESID 180 (L): HA 4.597 4.597 4.106 0.491 RESID 180 (L): C 176.629 176.629 176.173 0.456 RESID 180 (L): CA 54.600 54.600 55.347 -0.747 RESID 180 (L): CB 43.561 43.561 41.688 1.873 RESID 180 (L): H 9.019 9.019 9.029 -0.010 RESID 181 (V): N 130.670 130.670 126.198 4.472 RESID 181 (V): HA 3.304 3.304 3.919 -0.615 RESID 181 (V): C 176.273 176.273 176.700 -0.427 RESID 181 (V): CA 66.944 66.944 64.126 2.818 RESID 181 (V): CB 31.684 31.684 32.565 -0.881 RESID 181 (V): H 7.959 7.959 8.076 -0.117 RESID 182 (Q): N 115.912 115.912 118.942 -3.030 RESID 182 (Q): HA 3.982 3.982 3.977 0.005 RESID 182 (Q): C 176.209 176.209 176.810 -0.601 RESID 182 (Q): CA 58.952 58.952 58.411 0.541 RESID 182 (Q): CB 29.156 29.156 28.544 0.612 RESID 182 (Q): H 8.373 8.373 8.007 0.366 RESID 183 (T): N 100.063 100.063 105.267 -5.204 RESID 183 (T): HA 4.585 4.585 4.403 0.182 RESID 183 (T): C 176.095 176.095 175.184 0.911 RESID 183 (T): CA 60.321 60.321 61.917 -1.596 RESID 183 (T): CB 71.074 71.074 70.674 0.400 RESID 183 (T): H 6.533 6.533 7.345 -0.812 RESID 184 (G): N 111.971 111.971 113.090 -1.119 RESID 184 (G): C 173.110 173.110 173.286 -0.176 RESID 184 (G): CA 45.914 45.914 45.135 0.779 RESID 184 (G): H 8.490 8.490 8.182 0.308 RESID 185 (E): N 118.233 118.233 118.382 -0.149 RESID 185 (E): HA 4.320 4.320 4.677 -0.357 RESID 185 (E): C 175.662 175.662 175.364 0.298 RESID 185 (E): CA 55.482 55.482 53.992 1.490 RESID 185 (E): CB 31.430 31.430 32.225 -0.795 RESID 185 (E): H 7.600 7.600 7.676 -0.076 RESID 186 (I): N 123.086 123.086 122.506 0.580 RESID 186 (I): HA 4.561 4.561 4.440 0.121 RESID 186 (I): C 177.050 177.050 176.754 0.296 RESID 186 (I): CA 59.694 59.694 60.252 -0.558 RESID 186 (I): CB 35.584 35.584 36.900 -1.316 RESID 186 (I): H 8.821 8.821 8.716 0.105 RESID 187 (I): N 123.581 123.581 123.811 -0.230 RESID 187 (I): HA 4.559 4.559 4.536 0.023 RESID 187 (I): C 175.495 175.495 174.561 0.934 RESID 187 (I): CA 60.955 60.955 61.880 -0.925 RESID 187 (I): CB 39.334 39.334 40.146 -0.812 RESID 187 (I): H 8.785 8.785 9.026 -0.241 RESID 188 (W): N 121.352 121.352 122.337 -0.985 RESID 188 (W): HA 4.532 4.532 5.050 -0.518 RESID 188 (W): C 173.125 173.125 174.099 -0.974 RESID 188 (W): CA 59.075 59.075 57.414 1.661 RESID 188 (W): CB 31.348 31.348 32.749 -1.401 RESID 188 (W): H 7.691 7.691 7.820 -0.129 RESID 189 (S): N 121.263 121.263 117.675 3.588 RESID 189 (S): HA 4.536 4.536 3.854 0.682 RESID 189 (S): C 171.152 171.152 171.259 -0.107 RESID 189 (S): CA 56.768 56.768 56.316 0.452 RESID 189 (S): CB 65.792 65.792 66.193 -0.401 RESID 189 (S): H 6.981 6.981 7.547 -0.566 RESID 190 (G): N 107.507 107.507 105.219 2.288 RESID 190 (G): C 171.156 171.156 171.819 -0.663 RESID 190 (G): CA 45.040 45.040 45.130 -0.090 RESID 190 (G): H 7.815 7.815 8.244 -0.429 RESID 191 (K): N 119.422 119.422 118.365 1.057 RESID 191 (K): HA 5.649 5.649 5.471 0.178 RESID 191 (K): C 175.758 175.758 175.199 0.559 RESID 191 (K): CA 54.875 54.875 55.395 -0.520 RESID 191 (K): CB 36.761 36.761 36.363 0.398 RESID 191 (K): H 8.293 8.293 8.280 0.013 RESID 192 (G): N 110.603 110.603 107.803 2.800 RESID 192 (G): C 171.192 171.192 173.383 -2.191 RESID 192 (G): CA 45.379 45.379 45.341 0.038 RESID 192 (G): H 8.914 8.914 8.048 0.866 RESID 193 (A): N 125.444 125.444 130.202 -4.758 RESID 193 (A): HA 4.685 4.685 4.971 -0.286 RESID 193 (A): C 176.861 176.861 177.653 -0.792 RESID 193 (A): CA 52.205 52.205 51.883 0.322 RESID 193 (A): CB 20.243 20.243 18.856 1.387 RESID 193 (A): H 8.360 8.360 8.554 -0.194 RESID 194 (V): N 122.659 122.659 121.547 1.112 RESID 194 (V): HA 4.220 4.220 4.277 -0.057 RESID 194 (V): C 175.385 175.385 174.508 0.877 RESID 194 (V): CA 61.252 61.252 60.399 0.853 RESID 194 (V): CB 32.846 32.846 33.896 -1.050 RESID 194 (V): H 8.279 8.279 8.763 -0.484 RESID 195 (S): N 122.496 122.496 117.418 5.078 RESID 195 (S): HA 4.769 4.769 4.446 0.323 RESID 195 (S): C 174.298 174.298 172.970 1.328 RESID 195 (S): CA 57.364 57.364 56.593 0.771 RESID 195 (S): CB 64.988 64.988 64.388 0.600 RESID 195 (S): H 9.140 9.140 7.865 1.275 RESID 196 (Q): N 122.315 122.315 120.607 1.708 RESID 196 (Q): HA 4.530 4.530 4.188 0.342 RESID 196 (Q): C 175.370 175.370 174.888 0.482 RESID 196 (Q): CA 56.084 56.084 55.139 0.945 RESID 196 (Q): CB 30.901 30.901 30.099 0.802 RESID 196 (Q): H 8.700 8.700 8.411 0.289 N HA C CA CB H RESID 4 (M): -2.851 0.070 -0.759 -0.286 1.022 -0.355 RESID 5 (V): -2.792 0.272 2.077 -0.578 1.293 -0.326 RESID 6 (G): 7.467 ----- -1.215 -0.328 ----- 0.457 RESID 7 (Q): -0.092 ----- -0.672 -0.837 0.819 0.174 RESID 8 (R): 4.797 0.194 1.006 -0.473 2.287 -0.018 RESID 9 (E): 2.104 ----- -0.267 0.252 -1.850 0.351 RESID 12 (P): ----- -0.068 0.653 0.752 -0.549 ----- RESID 13 (V): 0.219 -0.146 -0.109 -0.118 0.107 0.197 RESID 14 (E): 1.289 0.342 0.661 -1.241 0.334 -0.286 RESID 15 (E): ----- -0.299 0.167 0.555 -1.847 ----- RESID 16 (V): -0.520 -0.085 -0.658 -0.569 0.689 -0.289 RESID 17 (K): -1.307 -0.072 -1.228 -0.039 -0.171 0.018 RESID 23 (P): ----- -0.012 0.790 -0.002 -0.081 ----- RESID 24 (A): -2.280 -0.322 0.609 0.705 -1.562 0.153 RESID 25 (E): -4.297 0.181 -1.472 -1.104 -0.540 -0.347 RESID 29 (P): ----- 0.059 ----- -0.653 0.382 ----- RESID 30 (V): -0.656 ----- ----- 0.838 0.512 0.077 RESID 31 (P): ----- ----- 0.982 ----- ----- ----- RESID 32 (T): 0.089 -0.287 0.702 0.360 -0.572 0.099 RESID 33 (V): -1.660 ----- -0.418 -0.702 0.907 -0.242 RESID 34 (P): ----- -0.158 1.017 0.419 -0.162 ----- RESID 35 (S): -1.838 -0.220 0.860 -0.335 -0.519 -0.091 RESID 36 (V): -4.014 ----- -0.308 -0.667 0.503 -0.223 RESID 37 (P): ----- -0.270 0.989 0.664 -0.359 ----- RESID 38 (T): 1.084 -0.259 0.059 0.539 -0.015 -0.021 RESID 39 (I): -2.435 0.002 -0.143 -0.625 0.369 -0.329 RESID 43 (P): ----- -0.521 0.540 0.886 -1.008 ----- RESID 44 (G): 1.026 ----- -0.891 0.192 ----- -0.199 RESID 45 (P): ----- -0.157 0.299 0.164 -0.394 ----- RESID 46 (I): -2.369 0.122 -0.070 -0.888 0.543 -0.010 RESID 47 (E): 4.903 0.101 -0.094 -0.421 0.862 0.024 RESID 48 (H): -0.604 0.032 -0.953 -0.918 -1.682 0.027 RESID 49 (E): 0.732 0.069 0.889 1.213 -1.138 0.706 RESID 50 (D): 1.188 -0.057 0.948 0.453 -0.138 0.129 RESID 51 (Q): 4.353 ----- 0.086 -1.732 1.532 0.234 RESID 52 (T): 4.462 -0.410 1.103 0.732 -1.685 0.032 RESID 53 (A): 3.004 -0.018 -0.509 -0.438 -0.646 -0.162 RESID 57 (P): ----- -0.025 0.661 0.681 -0.391 ----- RESID 58 (H): 1.203 -0.073 -1.764 -0.841 -1.474 0.141 RESID 59 (I): 2.073 -0.217 -0.920 -0.365 0.067 -0.362 RESID 60 (R): 1.921 -0.166 -0.277 -0.836 0.517 -0.273 RESID 61 (H): 2.743 -0.007 0.184 -0.816 -1.935 0.092 RESID 62 (Y): -1.298 -0.014 0.947 2.619 -2.008 -0.168 RESID 63 (D): -1.150 0.454 0.977 -1.627 -0.856 0.410 RESID 64 (W): -1.018 0.149 1.148 -0.625 0.612 -0.588 RESID 65 (N): 0.627 -0.244 -0.269 1.774 1.548 0.501 RESID 66 (G): -0.237 ----- 1.123 1.417 ----- 0.444 RESID 67 (A): -3.875 0.117 0.677 -0.017 1.017 -0.730 RESID 68 (M): -3.688 -0.037 -0.687 -0.214 0.524 -0.096 RESID 69 (Q): 0.016 -0.046 -0.383 0.725 -0.995 0.720 RESID 70 (P): ----- 0.041 0.801 -0.170 -0.027 ----- RESID 71 (M): -1.233 -0.360 -1.235 0.795 0.968 -1.405 RESID 72 (V): -2.429 0.065 -0.740 -0.004 0.289 -0.601 RESID 73 (S): -2.491 -0.263 1.755 0.371 -0.641 -0.628 RESID 74 (K): 0.783 -0.198 -0.485 1.009 -0.229 0.229 RESID 75 (M): 1.569 -0.679 -0.452 0.767 0.625 -0.192 RESID 76 (L): -1.632 -0.459 0.261 1.708 0.010 0.014 RESID 77 (G): -1.980 ----- 0.421 -0.004 ----- -0.444 RESID 78 (A): -0.052 -0.196 1.066 1.157 -1.731 0.101 RESID 79 (D): 2.498 -0.198 1.551 1.435 0.141 -0.216 RESID 80 (G): -0.612 ----- 1.304 0.322 ----- 0.336 RESID 81 (V): 1.887 -0.938 0.818 2.548 -1.727 0.055 RESID 82 (T): 2.495 -0.151 1.089 -0.215 -1.459 -0.127 RESID 83 (A): 3.559 0.327 0.281 -0.323 0.126 0.129 RESID 84 (G): -1.262 ----- 0.794 0.628 ----- -0.243 RESID 85 (S): -0.868 0.361 -1.758 1.591 -0.048 0.009 RESID 86 (V): 0.028 0.603 1.647 1.337 0.036 1.213 RESID 87 (L): -0.341 0.290 -0.437 0.842 5.101 0.322 RESID 88 (L): -1.535 0.114 -1.824 0.162 2.611 0.351 RESID 89 (V): 5.588 0.021 -0.267 0.830 -0.073 0.975 RESID 90 (D): -0.249 0.080 -0.745 -0.248 -0.315 -0.511 RESID 91 (S): -0.289 0.016 -1.252 -0.975 0.484 -0.662 RESID 92 (V): -2.230 -0.049 0.245 -1.043 -0.418 -1.026 RESID 93 (N): 4.080 -0.039 0.743 0.071 -0.312 -0.239 RESID 94 (N): 3.086 -0.101 -0.767 0.622 -0.500 0.255 RESID 95 (R): 4.557 0.079 0.280 -0.814 -1.492 0.269 RESID 96 (T): -4.658 0.728 -0.658 -0.733 2.045 0.149 RESID 97 (N): -2.570 0.129 -0.187 -1.868 -1.473 -0.415 RESID 98 (G): 2.324 ----- -0.857 1.123 ----- 0.933 RESID 99 (S): -0.183 -0.973 -0.795 0.926 -1.189 0.203 RESID 100 (L): 1.796 -0.321 -1.017 1.282 0.231 -0.882 RESID 101 (N): 0.829 -0.091 -0.336 0.468 -1.191 0.450 RESID 102 (A): 3.244 -0.138 1.007 0.130 -0.405 0.197 RESID 103 (A): 3.845 0.190 1.546 1.137 -0.858 0.769 RESID 104 (E): -0.662 0.111 1.281 -0.161 0.985 -0.875 RESID 105 (A): 1.555 -0.584 -1.140 0.572 -1.363 -0.476 RESID 106 (T): -0.342 -0.299 -0.460 -0.404 0.431 -0.069 RESID 107 (E): -0.433 0.002 0.000 -0.329 -0.114 0.113 RESID 108 (T): -1.305 -0.109 -0.500 0.682 -0.572 0.013 RESID 109 (L): 2.887 0.157 -0.821 -0.214 -0.089 -0.697 RESID 110 (R): -0.409 -0.155 -0.204 1.058 0.400 0.548 RESID 111 (N): -1.020 -0.098 0.196 0.269 -0.516 0.290 RESID 112 (A): -0.593 0.042 0.079 -0.338 -1.254 -0.148 RESID 113 (L): -0.897 -0.050 -1.578 -0.929 2.978 -0.919 RESID 114 (A): -0.214 0.305 -0.177 -0.779 0.310 0.132 RESID 115 (N): 0.134 0.053 -1.286 -1.046 0.297 0.067 RESID 116 (N): -0.223 -0.155 -0.648 1.285 0.182 0.494 RESID 117 (G): -2.126 ----- -0.330 -0.270 ----- 0.307 RESID 118 (K): 1.836 -0.327 -0.886 0.873 -0.653 -0.374 RESID 119 (F): -4.491 -0.204 -0.019 -0.689 2.028 0.529 RESID 120 (T): 0.124 -0.242 0.312 0.352 0.282 -0.482 RESID 121 (L): -1.215 0.408 1.424 0.398 -0.934 0.402 RESID 122 (V): 2.961 -0.409 2.372 2.532 -1.269 0.101 RESID 123 (S): 8.034 -0.103 -0.947 1.615 0.670 0.953 RESID 124 (A): 1.172 -0.023 1.458 0.137 -0.557 0.313 RESID 125 (Q): 0.974 0.151 0.725 0.652 -0.130 0.205 RESID 126 (Q): 2.939 -0.262 1.290 0.784 -0.655 0.324 RESID 127 (L): -2.465 -0.034 -0.196 -0.555 -0.155 -0.512 RESID 128 (S): 0.394 ----- 0.701 0.658 -0.282 0.388 RESID 129 (M): -0.107 0.208 -0.297 0.411 0.704 0.090 RESID 130 (A): 0.609 0.305 0.629 -0.446 1.226 -0.811 RESID 131 (K): -1.476 -0.139 -1.160 1.532 0.424 0.113 RESID 132 (Q): -0.082 -0.076 1.238 0.865 0.035 0.070 RESID 133 (Q): 1.917 0.021 -0.585 0.081 -0.423 -0.165 RESID 134 (L): 3.115 0.010 -0.855 -0.831 -0.113 -0.356 RESID 135 (G): 2.270 ----- -0.271 1.241 ----- -0.004 RESID 136 (L): -1.656 0.191 0.439 -1.564 0.156 0.022 RESID 137 (S): 6.443 -0.181 1.630 0.750 -1.154 0.367 RESID 138 (P): ----- -0.068 0.664 0.657 -0.133 ----- RESID 139 (Q): -1.307 0.031 -0.060 -1.003 -0.580 0.146 RESID 140 (D): 1.820 0.167 0.178 -1.052 0.174 -0.019 RESID 141 (S): 7.049 0.468 -0.663 -1.974 1.102 1.050 RESID 142 (L): 1.381 -0.035 -1.324 -1.220 -0.599 -0.141 RESID 143 (G): 0.453 ----- 0.560 -0.110 ----- -0.738 RESID 144 (T): -1.440 -0.151 0.372 0.911 -1.092 0.201 RESID 145 (R): -1.027 -0.128 -0.991 0.506 0.583 -0.123 RESID 146 (S): -1.257 -0.197 1.207 0.034 -0.230 -0.273 RESID 147 (K): 0.783 0.018 -0.804 -0.390 -0.103 -0.556 RESID 148 (A): -1.946 -0.136 0.011 0.333 0.850 -0.440 RESID 149 (I): -2.202 -0.099 -0.608 -0.454 -0.185 -0.484 RESID 150 (G): -1.541 ----- 0.898 0.018 ----- -0.701 RESID 151 (I): -0.312 -0.023 -0.430 0.061 -0.687 0.407 RESID 152 (A): -0.964 -0.088 0.189 -0.337 1.015 -0.150 RESID 153 (R): 1.172 -0.093 1.172 1.037 -0.494 0.425 RESID 154 (N): 2.946 -0.152 0.686 1.780 0.792 -0.216 RESID 155 (V): -7.676 0.304 -1.050 -1.358 -0.958 0.151 RESID 156 (G): 1.498 ----- 1.247 0.745 ----- -0.262 RESID 157 (A): -1.062 -0.510 0.718 1.044 -1.568 0.215 RESID 158 (H): 2.825 -0.448 -0.004 -1.167 -0.689 -0.438 RESID 159 (Y): 0.230 0.856 -0.100 -1.899 1.746 -0.098 RESID 160 (V): 2.189 0.031 -0.911 0.371 -0.643 -0.034 RESID 161 (L): -0.997 0.258 0.017 -0.172 2.413 -0.206 RESID 162 (Y): 0.427 -0.154 -0.020 -1.250 2.503 -0.273 RESID 163 (S): -2.410 0.090 0.038 2.054 2.022 0.066 RESID 164 (S): -2.128 0.140 -0.319 -0.868 -0.145 0.608 RESID 165 (A): 4.715 -0.208 -1.494 -1.712 -2.179 0.548 RESID 166 (S): -1.282 -0.395 -1.325 0.389 0.026 0.476 RESID 167 (G): -1.609 ----- 0.265 -0.862 ----- -0.406 RESID 168 (N): 3.459 -0.439 2.330 1.529 -1.331 0.661 RESID 169 (V): 1.382 -0.161 -1.012 -0.392 -0.396 0.276 RESID 170 (N): 3.149 0.289 1.853 -0.126 -0.263 -0.103 RESID 171 (A): 0.371 0.235 -2.019 1.442 -1.812 0.588 RESID 172 (P): ----- -0.498 -0.758 2.140 -0.423 ----- RESID 173 (T): -1.454 0.094 -0.029 -1.296 1.348 -0.298 RESID 174 (L): -0.887 -0.038 -1.529 -0.619 2.445 0.116 RESID 175 (Q): -3.152 0.572 0.025 -1.549 2.994 0.140 RESID 176 (M): -1.423 -0.073 -0.435 0.617 1.489 -0.406 RESID 177 (Q): -2.219 0.386 -0.149 -0.575 0.797 0.090 RESID 178 (L): -4.022 -0.199 -1.073 -0.180 1.741 -0.189 RESID 179 (M): 1.862 0.018 0.893 -0.401 3.108 1.252 RESID 180 (L): 1.627 0.491 0.456 -0.747 1.873 -0.010 RESID 181 (V): 4.472 -0.615 -0.427 2.818 -0.881 -0.117 RESID 182 (Q): -3.030 0.005 -0.601 0.541 0.612 0.366 RESID 183 (T): -5.204 0.182 0.911 -1.596 0.400 -0.812 RESID 184 (G): -1.119 ----- -0.176 0.779 ----- 0.308 RESID 185 (E): -0.149 -0.357 0.298 1.490 -0.795 -0.076 RESID 186 (I): 0.580 0.121 0.296 -0.558 -1.316 0.105 RESID 187 (I): -0.230 0.023 0.934 -0.925 -0.812 -0.241 RESID 188 (W): -0.985 -0.518 -0.974 1.661 -1.401 -0.129 RESID 189 (S): 3.588 0.682 -0.107 0.452 -0.401 -0.566 RESID 190 (G): 2.288 ----- -0.663 -0.090 ----- -0.429 RESID 191 (K): 1.057 0.178 0.559 -0.520 0.398 0.013 RESID 192 (G): 2.800 ----- -2.191 0.038 ----- 0.866 RESID 193 (A): -4.758 -0.286 -0.792 0.322 1.387 -0.194 RESID 194 (V): 1.112 -0.057 0.877 0.853 -1.050 -0.484 RESID 195 (S): 5.078 0.323 1.328 0.771 0.600 1.275 RESID 196 (Q): 1.708 0.342 0.482 0.945 0.802 0.289 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 164 Average Difference: -0.279 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 186 Average Difference: 0.017 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 176 Average Difference: -0.033 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 177 Average Difference: -0.130 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 161 Average Difference: -0.028 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 164 Average Difference: -0.001 +/- 0.451 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.674 4.674 4.729 -0.055 RESID 3 (H): C 173.984 173.984 174.800 -0.816 RESID 3 (H): CA 55.399 55.399 55.081 0.318 RESID 3 (H): CB 29.078 29.078 28.090 0.988 RESID 4 (M): N 122.806 122.806 121.069 1.737 RESID 4 (M): HA 4.485 4.485 4.327 0.158 RESID 4 (M): C 175.849 175.849 177.315 -1.466 RESID 4 (M): CA 55.353 55.353 54.692 0.661 RESID 4 (M): CB 33.158 33.158 33.535 -0.377 RESID 4 (M): H 8.424 8.424 7.748 0.676 RESID 5 (V): N 122.038 122.038 121.168 0.870 RESID 5 (V): HA 4.075 4.075 3.956 0.119 RESID 5 (V): C 176.576 176.576 176.629 -0.053 RESID 5 (V): CA 62.630 62.630 63.493 -0.863 RESID 5 (V): CB 32.769 32.769 31.964 0.805 RESID 5 (V): H 8.226 8.226 8.349 -0.123 RESID 6 (G): N 112.836 112.836 106.920 5.916 RESID 6 (G): C 173.893 173.893 174.189 -0.296 RESID 6 (G): CA 45.246 45.246 45.335 -0.089 RESID 6 (G): H 8.502 8.502 8.139 0.363 RESID 7 (Q): N 119.793 119.793 120.383 -0.590 RESID 7 (Q): C 175.757 175.757 175.210 0.547 RESID 7 (Q): CA 55.645 55.645 55.151 0.494 RESID 7 (Q): CB 29.790 29.790 29.307 0.483 RESID 7 (Q): H 8.116 8.116 7.991 0.125 RESID 8 (R): N 122.587 122.587 124.777 -2.190 RESID 8 (R): HA 4.313 4.313 4.136 0.177 RESID 8 (R): C 175.932 175.932 175.551 0.381 RESID 8 (R): CA 56.069 56.069 56.776 -0.707 RESID 8 (R): CB 30.942 30.942 27.926 3.016 RESID 8 (R): H 8.398 8.398 8.820 -0.422 RESID 9 (E): N 123.302 123.302 122.077 1.225 RESID 9 (E): C 174.195 174.195 175.044 -0.849 RESID 9 (E): CA 54.026 54.026 53.996 0.030 RESID 9 (E): CB 29.231 29.231 29.768 -0.537 RESID 9 (E): H 8.391 8.391 8.241 0.150 RESID 12 (P): HA 4.419 4.419 4.645 -0.226 RESID 12 (P): C 176.901 176.901 175.713 1.188 RESID 12 (P): CA 63.035 63.035 62.633 0.402 RESID 12 (P): CB 32.013 32.013 32.660 -0.647 RESID 13 (V): N 120.126 120.126 119.317 0.809 RESID 13 (V): HA 4.045 4.045 4.364 -0.319 RESID 13 (V): C 176.109 176.109 175.412 0.697 RESID 13 (V): CA 62.376 62.376 61.382 0.994 RESID 13 (V): CB 32.756 32.756 34.006 -1.250 RESID 13 (V): H 8.122 8.122 8.164 -0.042 RESID 14 (E): N 124.120 124.120 124.402 -0.282 RESID 14 (E): HA 4.318 4.318 4.587 -0.269 RESID 14 (E): C 175.866 175.866 175.525 0.341 RESID 14 (E): CA 55.975 55.975 55.975 -0.000 RESID 14 (E): CB 29.928 29.928 30.310 -0.382 RESID 14 (E): H 8.363 8.363 8.597 -0.234 RESID 15 (E): HA 4.306 4.306 4.468 -0.162 RESID 15 (E): C 175.899 175.899 175.680 0.219 RESID 15 (E): CA 56.101 56.101 55.624 0.477 RESID 15 (E): CB 29.999 29.999 31.106 -1.107 RESID 16 (V): N 122.468 122.468 124.351 -1.883 RESID 16 (V): HA 4.057 4.057 3.963 0.094 RESID 16 (V): C 175.740 175.740 175.746 -0.006 RESID 16 (V): CA 62.320 62.320 63.555 -1.235 RESID 16 (V): CB 32.687 32.687 32.029 0.658 RESID 16 (V): H 8.176 8.176 8.623 -0.447 RESID 17 (K): N 126.968 126.968 130.506 -3.538 RESID 17 (K): HA 4.597 4.597 4.572 0.025 RESID 17 (K): C 174.199 174.199 175.618 -1.419 RESID 17 (K): CA 53.895 53.895 56.205 -2.310 RESID 17 (K): CB 32.620 32.620 30.739 1.881 RESID 17 (K): H 8.369 8.369 8.581 -0.212 RESID 23 (P): HA 4.382 4.382 4.352 0.030 RESID 23 (P): C 176.407 176.407 175.262 1.145 RESID 23 (P): CA 63.038 63.038 63.196 -0.158 RESID 23 (P): CB 32.117 32.117 32.278 -0.161 RESID 24 (A): N 124.440 124.440 124.125 0.315 RESID 24 (A): HA 4.278 4.278 4.522 -0.244 RESID 24 (A): C 177.471 177.471 176.687 0.784 RESID 24 (A): CA 52.324 52.324 51.671 0.653 RESID 24 (A): CB 19.340 19.340 21.308 -1.968 RESID 24 (A): H 8.345 8.345 8.160 0.185 RESID 25 (E): N 120.662 120.662 122.692 -2.030 RESID 25 (E): HA 4.612 4.612 4.573 0.039 RESID 25 (E): C 174.313 174.313 174.887 -0.574 RESID 25 (E): CA 53.742 53.742 53.556 0.186 RESID 25 (E): CB 29.088 29.088 29.711 -0.623 RESID 25 (E): H 8.219 8.219 8.537 -0.318 RESID 29 (P): HA 4.419 4.419 4.531 -0.112 RESID 29 (P): CA 62.995 62.995 62.856 0.139 RESID 29 (P): CB 32.062 32.062 31.634 0.428 RESID 30 (V): N 121.551 121.551 127.535 -5.984 RESID 30 (V): CA 59.806 59.806 60.494 -0.688 RESID 30 (V): CB 32.511 32.511 31.850 0.661 RESID 30 (V): H 8.161 8.161 8.314 -0.153 RESID 31 (P): C 176.894 176.894 175.729 1.165 RESID 32 (T): N 115.226 115.226 110.505 4.721 RESID 32 (T): HA 4.276 4.276 4.553 -0.277 RESID 32 (T): C 174.345 174.345 173.856 0.489 RESID 32 (T): CA 61.925 61.925 61.198 0.727 RESID 32 (T): CB 69.930 69.930 69.932 -0.002 RESID 32 (T): H 8.184 8.184 8.123 0.061 RESID 33 (V): N 123.624 123.624 123.768 -0.144 RESID 33 (V): C 174.291 174.291 174.371 -0.080 RESID 33 (V): CA 59.600 59.600 59.547 0.053 RESID 33 (V): CB 32.697 32.697 32.503 0.194 RESID 33 (V): H 8.097 8.097 8.377 -0.280 RESID 34 (P): HA 4.425 4.425 4.478 -0.053 RESID 34 (P): C 176.745 176.745 175.832 0.913 RESID 34 (P): CA 63.203 63.203 62.903 0.300 RESID 34 (P): CB 32.217 32.217 32.312 -0.095 RESID 35 (S): N 116.407 116.407 113.248 3.159 RESID 35 (S): HA 4.427 4.427 4.385 0.042 RESID 35 (S): C 174.178 174.178 173.196 0.982 RESID 35 (S): CA 58.196 58.196 58.322 -0.126 RESID 35 (S): CB 63.911 63.911 63.341 0.570 RESID 35 (S): H 8.316 8.316 8.059 0.257 RESID 36 (V): N 122.591 122.591 121.813 0.778 RESID 36 (V): C 174.385 174.385 173.593 0.792 RESID 36 (V): CA 59.656 59.656 59.559 0.097 RESID 36 (V): CB 32.719 32.719 32.954 -0.235 RESID 36 (V): H 8.047 8.047 8.087 -0.040 RESID 37 (P): HA 4.421 4.421 4.591 -0.170 RESID 37 (P): C 176.894 176.894 175.956 0.938 RESID 37 (P): CA 63.203 63.203 63.235 -0.032 RESID 37 (P): CB 32.217 32.217 32.188 0.029 RESID 38 (T): N 115.193 115.193 117.039 -1.846 RESID 38 (T): HA 4.273 4.273 4.611 -0.338 RESID 38 (T): C 174.267 174.267 173.662 0.605 RESID 38 (T): CA 61.924 61.924 62.001 -0.077 RESID 38 (T): CB 69.928 69.928 70.748 -0.820 RESID 38 (T): H 8.185 8.185 8.188 -0.003 RESID 39 (I): N 124.643 124.643 126.464 -1.821 RESID 39 (I): HA 4.488 4.488 4.350 0.138 RESID 39 (I): C 174.378 174.378 174.733 -0.355 RESID 39 (I): CA 58.549 58.549 59.700 -1.151 RESID 39 (I): CB 38.787 38.787 38.448 0.339 RESID 39 (I): H 8.105 8.105 8.397 -0.292 RESID 43 (P): HA 4.436 4.436 4.954 -0.518 RESID 43 (P): C 177.013 177.013 176.197 0.816 RESID 43 (P): CA 63.271 63.271 62.630 0.641 RESID 43 (P): CB 32.178 32.178 33.371 -1.193 RESID 44 (G): N 109.111 109.111 107.708 1.403 RESID 44 (G): C 171.702 171.702 172.424 -0.722 RESID 44 (G): CA 44.517 44.517 44.350 0.167 RESID 44 (G): H 8.193 8.193 8.415 -0.222 RESID 45 (P): HA 4.424 4.424 4.646 -0.222 RESID 45 (P): C 176.988 176.988 176.450 0.538 RESID 45 (P): CA 63.072 63.072 62.790 0.282 RESID 45 (P): CB 32.063 32.063 32.496 -0.433 RESID 46 (I): N 120.850 120.850 122.927 -2.077 RESID 46 (I): HA 4.097 4.097 3.960 0.137 RESID 46 (I): C 176.217 176.217 176.115 0.102 RESID 46 (I): CA 61.129 61.129 62.085 -0.956 RESID 46 (I): CB 38.700 38.700 37.963 0.737 RESID 46 (I): H 8.165 8.165 8.241 -0.076 RESID 47 (E): N 124.520 124.520 119.840 4.680 RESID 47 (E): HA 4.288 4.288 4.118 0.170 RESID 47 (E): C 175.841 175.841 175.057 0.784 RESID 47 (E): CA 56.080 56.080 56.755 -0.675 RESID 47 (E): CB 29.777 29.777 28.682 1.095 RESID 47 (E): H 8.356 8.356 8.469 -0.113 RESID 48 (H): N 119.469 119.469 119.190 0.279 RESID 48 (H): HA 4.673 4.673 5.123 -0.450 RESID 48 (H): C 174.208 174.208 173.617 0.591 RESID 48 (H): CA 55.247 55.247 55.071 0.176 RESID 48 (H): CB 29.080 29.080 31.636 -2.556 RESID 48 (H): H 8.490 8.490 8.609 -0.119 RESID 49 (E): N 122.320 122.320 120.177 2.143 RESID 49 (E): HA 4.313 4.313 4.119 0.194 RESID 49 (E): C 175.778 175.778 173.824 1.954 RESID 49 (E): CA 56.281 56.281 55.815 0.466 RESID 49 (E): CB 29.736 29.736 31.779 -2.043 RESID 49 (E): H 8.494 8.494 8.343 0.151 RESID 50 (D): N 121.363 121.363 121.636 -0.273 RESID 50 (D): HA 4.598 4.598 4.847 -0.249 RESID 50 (D): C 176.075 176.075 175.292 0.783 RESID 50 (D): CA 54.220 54.220 53.584 0.636 RESID 50 (D): CB 40.686 40.686 41.250 -0.564 RESID 50 (D): H 8.504 8.504 8.398 0.106 RESID 51 (Q): N 120.912 120.912 119.633 1.279 RESID 51 (Q): C 176.088 176.088 175.263 0.825 RESID 51 (Q): CA 55.993 55.993 55.377 0.616 RESID 51 (Q): CB 29.448 29.448 29.579 -0.131 RESID 51 (Q): H 8.378 8.378 7.788 0.590 RESID 52 (T): N 115.165 115.165 111.221 3.944 RESID 52 (T): HA 4.272 4.272 4.103 0.169 RESID 52 (T): C 173.951 173.951 173.261 0.690 RESID 52 (T): CA 61.933 61.933 62.081 -0.148 RESID 52 (T): CB 69.862 69.862 68.680 1.182 RESID 52 (T): H 8.185 8.185 8.149 0.036 RESID 53 (A): N 127.799 127.799 125.973 1.826 RESID 53 (A): HA 4.571 4.571 4.652 -0.081 RESID 53 (A): C 174.813 174.813 174.920 -0.107 RESID 53 (A): CA 50.362 50.362 50.910 -0.548 RESID 53 (A): CB 18.247 18.247 19.480 -1.233 RESID 53 (A): H 8.164 8.164 8.241 -0.077 RESID 57 (P): HA 4.366 4.366 4.528 -0.162 RESID 57 (P): C 176.585 176.585 176.077 0.508 RESID 57 (P): CA 62.976 62.976 62.345 0.631 RESID 57 (P): CB 32.120 32.120 32.379 -0.259 RESID 58 (H): N 118.990 118.990 116.607 2.383 RESID 58 (H): HA 4.674 4.674 4.847 -0.173 RESID 58 (H): C 173.957 173.957 174.103 -0.146 RESID 58 (H): CA 55.075 55.075 55.251 -0.176 RESID 58 (H): CB 29.079 29.079 31.376 -2.297 RESID 58 (H): H 8.486 8.486 8.007 0.479 RESID 59 (I): N 123.937 123.937 121.863 2.074 RESID 59 (I): HA 4.068 4.068 4.290 -0.222 RESID 59 (I): C 175.517 175.517 176.740 -1.223 RESID 59 (I): CA 60.640 60.640 60.722 -0.082 RESID 59 (I): CB 38.691 38.691 38.833 -0.142 RESID 59 (I): H 8.187 8.187 8.477 -0.290 RESID 60 (R): N 125.434 125.434 123.294 2.140 RESID 60 (R): HA 4.205 4.205 4.456 -0.251 RESID 60 (R): C 174.903 174.903 175.469 -0.566 RESID 60 (R): CA 55.609 55.609 56.488 -0.879 RESID 60 (R): CB 31.425 31.425 31.201 0.223 RESID 60 (R): H 8.303 8.303 8.537 -0.234 RESID 61 (H): N 119.416 119.416 117.165 2.251 RESID 61 (H): HA 4.872 4.872 4.913 -0.041 RESID 61 (H): C 173.552 173.552 173.420 0.132 RESID 61 (H): CA 54.172 54.172 55.073 -0.901 RESID 61 (H): CB 30.510 30.510 32.572 -2.062 RESID 61 (H): H 8.535 8.535 8.476 0.059 RESID 62 (Y): N 120.068 120.068 121.636 -1.568 RESID 62 (Y): HA 4.477 4.477 4.538 -0.061 RESID 62 (Y): C 175.754 175.754 174.697 1.057 RESID 62 (Y): CA 57.322 57.322 55.138 2.184 RESID 62 (Y): CB 38.989 38.989 41.153 -2.164 RESID 62 (Y): H 8.689 8.689 8.970 -0.281 RESID 63 (D): N 121.402 121.402 122.606 -1.204 RESID 63 (D): HA 5.013 5.013 4.565 0.448 RESID 63 (D): C 177.664 177.664 176.667 0.997 RESID 63 (D): CA 51.243 51.243 52.861 -1.619 RESID 63 (D): CB 38.148 38.148 38.992 -0.844 RESID 63 (D): H 8.625 8.625 8.222 0.403 RESID 64 (W): N 124.289 124.289 124.107 0.182 RESID 64 (W): HA 4.407 4.407 4.259 0.148 RESID 64 (W): C 179.011 179.011 178.001 1.010 RESID 64 (W): CA 60.455 60.455 61.455 -0.999 RESID 64 (W): CB 29.994 29.994 29.438 0.556 RESID 64 (W): H 7.801 7.801 8.430 -0.629 RESID 65 (N): N 117.954 117.954 117.130 0.824 RESID 65 (N): HA 4.211 4.211 4.490 -0.279 RESID 65 (N): C 177.015 177.015 177.617 -0.602 RESID 65 (N): CA 57.907 57.907 55.649 2.258 RESID 65 (N): CB 39.560 39.560 38.291 1.269 RESID 65 (N): H 9.399 9.399 8.921 0.478 RESID 66 (G): N 106.308 106.308 105.717 0.591 RESID 66 (G): C 175.349 175.349 174.113 1.236 RESID 66 (G): CA 47.020 47.020 45.586 1.434 RESID 66 (G): H 8.333 8.333 7.773 0.560 RESID 67 (A): N 119.330 119.330 123.609 -4.279 RESID 67 (A): HA 4.547 4.547 4.428 0.119 RESID 67 (A): C 179.562 179.562 178.995 0.567 RESID 67 (A): CA 53.422 53.422 53.450 -0.028 RESID 67 (A): CB 20.778 20.778 19.721 1.056 RESID 67 (A): H 7.123 7.123 7.824 -0.701 RESID 68 (M): N 114.685 114.685 118.589 -3.904 RESID 68 (M): HA 4.018 4.018 4.220 -0.202 RESID 68 (M): C 177.663 177.663 178.671 -1.008 RESID 68 (M): CA 59.740 59.740 59.195 0.545 RESID 68 (M): CB 33.145 33.145 32.632 0.513 RESID 68 (M): H 8.717 8.717 8.812 -0.095 RESID 69 (Q): N 118.509 118.509 118.515 -0.006 RESID 69 (Q): HA 4.032 4.032 4.078 -0.046 RESID 69 (Q): C 175.803 175.803 176.215 -0.412 RESID 69 (Q): CA 61.868 61.868 61.199 0.669 RESID 69 (Q): CB 25.159 25.159 26.161 -1.002 RESID 69 (Q): H 8.711 8.711 7.930 0.781 RESID 70 (P): HA 4.408 4.408 4.368 0.040 RESID 70 (P): C 179.663 179.663 178.476 1.187 RESID 70 (P): CA 65.622 65.622 65.731 -0.109 RESID 70 (P): CB 31.139 31.139 31.209 -0.070 RESID 71 (M): N 116.081 116.081 117.100 -1.019 RESID 71 (M): HA 4.158 4.158 4.468 -0.310 RESID 71 (M): C 177.129 177.129 178.459 -1.330 RESID 71 (M): CA 59.926 59.926 59.117 0.809 RESID 71 (M): CB 34.221 34.221 32.360 1.861 RESID 71 (M): H 6.676 6.676 7.622 -0.946 RESID 72 (V): N 118.411 118.411 121.329 -2.918 RESID 72 (V): HA 3.293 3.293 3.385 -0.092 RESID 72 (V): C 177.179 177.179 178.572 -1.393 RESID 72 (V): CA 66.777 66.777 66.128 0.649 RESID 72 (V): CB 31.349 31.349 31.209 0.140 RESID 72 (V): H 8.362 8.362 8.897 -0.535 RESID 73 (S): N 112.325 112.325 114.317 -1.992 RESID 73 (S): HA 4.007 4.007 4.125 -0.118 RESID 73 (S): C 177.098 177.098 175.192 1.906 RESID 73 (S): CA 62.030 62.030 61.327 0.703 RESID 73 (S): CB 62.717 62.717 63.209 -0.492 RESID 73 (S): H 7.751 7.751 8.398 -0.647 RESID 74 (K): N 120.769 120.769 118.524 2.245 RESID 74 (K): HA 4.012 4.012 4.233 -0.221 RESID 74 (K): C 178.827 178.827 179.100 -0.273 RESID 74 (K): CA 58.879 58.879 58.240 0.639 RESID 74 (K): CB 32.532 32.532 32.773 -0.241 RESID 74 (K): H 7.402 7.402 7.128 0.274 RESID 75 (M): N 122.438 122.438 119.902 2.536 RESID 75 (M): HA 1.930 1.930 2.446 -0.516 RESID 75 (M): C 177.036 177.036 177.011 0.025 RESID 75 (M): CA 58.624 58.624 57.695 0.929 RESID 75 (M): CB 32.344 32.344 31.505 0.839 RESID 75 (M): H 7.737 7.737 7.882 -0.145 RESID 76 (L): N 114.339 114.339 117.006 -2.667 RESID 76 (L): HA 3.737 3.737 4.223 -0.486 RESID 76 (L): C 177.596 177.596 177.199 0.397 RESID 76 (L): CA 56.513 56.513 54.696 1.817 RESID 76 (L): CB 41.591 41.591 41.990 -0.399 RESID 76 (L): H 7.497 7.497 7.340 0.157 RESID 77 (G): N 104.177 104.177 106.000 -1.823 RESID 77 (G): C 174.095 174.095 173.976 0.119 RESID 77 (G): CA 44.540 44.540 44.479 0.061 RESID 77 (G): H 7.297 7.297 7.460 -0.163 RESID 78 (A): N 124.611 124.611 123.564 1.047 RESID 78 (A): HA 4.325 4.325 4.613 -0.288 RESID 78 (A): C 177.664 177.664 177.110 0.554 RESID 78 (A): CA 52.321 52.321 51.304 1.017 RESID 78 (A): CB 19.084 19.084 20.792 -1.708 RESID 78 (A): H 7.285 7.285 7.087 0.198 RESID 79 (D): N 121.546 121.546 121.284 0.262 RESID 79 (D): HA 4.427 4.427 4.648 -0.221 RESID 79 (D): C 177.171 177.171 175.952 1.219 RESID 79 (D): CA 55.605 55.605 55.564 0.041 RESID 79 (D): CB 40.492 40.492 40.919 -0.427 RESID 79 (D): H 8.538 8.538 8.763 -0.225 RESID 80 (G): N 109.725 109.725 110.260 -0.535 RESID 80 (G): C 174.559 174.559 173.268 1.291 RESID 80 (G): CA 45.405 45.405 45.052 0.353 RESID 80 (G): H 8.610 8.610 8.319 0.291 RESID 81 (V): N 122.083 122.083 119.800 2.283 RESID 81 (V): HA 3.800 3.800 4.852 -1.052 RESID 81 (V): C 175.283 175.283 174.645 0.638 RESID 81 (V): CA 63.250 63.250 60.663 2.587 RESID 81 (V): CB 31.402 31.402 33.272 -1.870 RESID 81 (V): H 7.489 7.489 7.344 0.145 RESID 82 (T): N 122.356 122.356 119.932 2.424 RESID 82 (T): HA 4.396 4.396 4.526 -0.130 RESID 82 (T): C 174.325 174.325 173.200 1.125 RESID 82 (T): CA 61.072 61.072 61.340 -0.268 RESID 82 (T): CB 70.156 70.156 71.817 -1.661 RESID 82 (T): H 7.864 7.864 8.009 -0.145 RESID 83 (A): N 130.021 130.021 125.103 4.918 RESID 83 (A): HA 3.973 3.973 3.754 0.219 RESID 83 (A): C 177.978 177.978 178.000 -0.022 RESID 83 (A): CA 52.948 52.948 53.124 -0.176 RESID 83 (A): CB 18.468 18.468 18.694 -0.226 RESID 83 (A): H 8.729 8.729 8.596 0.133 RESID 84 (G): N 110.093 110.093 111.177 -1.084 RESID 84 (G): C 174.787 174.787 174.088 0.699 RESID 84 (G): CA 45.210 45.210 44.995 0.215 RESID 84 (G): H 8.675 8.675 9.084 -0.409 RESID 85 (S): N 115.189 115.189 116.315 -1.126 RESID 85 (S): HA 4.569 4.569 4.410 0.160 RESID 85 (S): C 172.491 172.491 173.740 -1.249 RESID 85 (S): CA 59.099 59.099 57.396 1.703 RESID 85 (S): CB 65.399 65.399 64.747 0.652 RESID 85 (S): H 7.452 7.452 7.381 0.071 RESID 86 (V): N 124.331 124.331 124.696 -0.365 RESID 86 (V): HA 4.879 4.879 4.336 0.543 RESID 86 (V): C 176.013 176.013 174.555 1.458 RESID 86 (V): CA 62.853 62.853 61.784 1.069 RESID 86 (V): CB 32.239 32.239 32.625 -0.386 RESID 86 (V): H 9.431 9.431 8.253 1.178 RESID 87 (L): N 130.783 130.783 130.788 -0.005 RESID 87 (L): HA 4.810 4.810 4.602 0.208 RESID 87 (L): C 173.896 173.896 174.153 -0.257 RESID 87 (L): CA 53.442 53.442 52.696 0.746 RESID 87 (L): CB 46.178 46.178 42.538 3.640 RESID 87 (L): H 9.198 9.198 9.071 0.127 RESID 88 (L): N 128.383 128.383 129.752 -1.369 RESID 88 (L): HA 4.453 4.453 4.386 0.067 RESID 88 (L): C 173.805 173.805 175.561 -1.756 RESID 88 (L): CA 54.418 54.418 54.389 0.029 RESID 88 (L): CB 43.743 43.743 41.023 2.720 RESID 88 (L): H 8.309 8.309 8.186 0.123 RESID 89 (V): N 128.767 128.767 125.520 3.247 RESID 89 (V): HA 3.950 3.950 3.971 -0.021 RESID 89 (V): C 174.512 174.512 175.011 -0.499 RESID 89 (V): CA 62.122 62.122 61.684 0.439 RESID 89 (V): CB 32.017 32.017 31.780 0.236 RESID 89 (V): H 8.767 8.767 7.851 0.916 RESID 90 (D): N 126.887 126.887 128.271 -1.384 RESID 90 (D): HA 4.583 4.583 4.598 -0.015 RESID 90 (D): C 175.333 175.333 175.135 0.198 RESID 90 (D): CA 53.311 53.311 53.238 0.073 RESID 90 (D): CB 42.066 42.066 42.931 -0.865 RESID 90 (D): H 7.857 7.857 8.574 -0.717 RESID 91 (S): N 116.168 116.168 114.338 1.830 RESID 91 (S): HA 4.238 4.238 4.424 -0.186 RESID 91 (S): C 174.271 174.271 175.149 -0.878 RESID 91 (S): CA 58.589 58.589 59.311 -0.722 RESID 91 (S): CB 63.647 63.647 63.557 0.090 RESID 91 (S): H 7.701 7.701 8.283 -0.582 RESID 92 (V): N 124.074 124.074 122.689 1.385 RESID 92 (V): HA 3.711 3.711 3.853 -0.142 RESID 92 (V): C 175.840 175.840 175.732 0.108 RESID 92 (V): CA 62.687 62.687 62.238 0.449 RESID 92 (V): CB 31.163 31.163 31.118 0.045 RESID 92 (V): H 7.869 7.869 8.784 -0.915 RESID 93 (N): N 126.619 126.619 123.300 3.319 RESID 93 (N): HA 4.689 4.689 4.737 -0.048 RESID 93 (N): C 174.982 174.982 174.109 0.873 RESID 93 (N): CA 52.616 52.616 52.472 0.144 RESID 93 (N): CB 40.407 40.407 40.860 -0.453 RESID 93 (N): H 8.336 8.336 8.591 -0.255 RESID 94 (N): N 122.103 122.103 118.871 3.232 RESID 94 (N): HA 4.870 4.870 4.947 -0.077 RESID 94 (N): C 174.382 174.382 175.152 -0.770 RESID 94 (N): CA 53.069 53.069 52.422 0.647 RESID 94 (N): CB 38.126 38.126 38.610 -0.484 RESID 94 (N): H 9.086 9.086 8.790 0.296 RESID 95 (R): N 128.351 128.351 123.999 4.352 RESID 95 (R): HA 4.766 4.766 4.685 0.081 RESID 95 (R): C 177.101 177.101 176.799 0.302 RESID 95 (R): CA 54.709 54.709 55.484 -0.775 RESID 95 (R): CB 29.410 29.410 30.902 -1.492 RESID 95 (R): H 9.282 9.282 9.019 0.263 RESID 96 (T): N 111.421 111.421 116.143 -4.722 RESID 96 (T): HA 4.881 4.881 4.151 0.730 RESID 96 (T): C 174.207 174.207 174.833 -0.626 RESID 96 (T): CA 61.844 61.844 62.467 -0.623 RESID 96 (T): CB 71.436 71.436 69.644 1.792 RESID 96 (T): H 7.879 7.879 7.567 0.312 RESID 97 (N): N 115.266 115.266 118.555 -3.289 RESID 97 (N): HA 4.717 4.717 4.606 0.111 RESID 97 (N): C 175.369 175.369 174.818 0.551 RESID 97 (N): CA 52.774 52.774 53.140 -0.366 RESID 97 (N): CB 37.321 37.321 38.791 -1.470 RESID 97 (N): H 8.256 8.256 8.730 -0.474 RESID 98 (G): N 108.006 108.006 106.251 1.755 RESID 98 (G): C 171.871 171.871 172.236 -0.365 RESID 98 (G): CA 45.397 45.397 44.516 0.881 RESID 98 (G): H 8.190 8.190 7.576 0.614 RESID 99 (S): N 116.352 116.352 115.839 0.513 RESID 99 (S): HA 4.451 4.451 5.395 -0.944 RESID 99 (S): C 172.970 172.970 173.864 -0.894 RESID 99 (S): CA 58.220 58.220 56.671 1.549 RESID 99 (S): CB 63.832 63.832 64.481 -0.649 RESID 99 (S): H 8.513 8.513 8.281 0.232 RESID 100 (L): N 121.645 121.645 118.452 3.193 RESID 100 (L): HA 4.621 4.621 4.910 -0.289 RESID 100 (L): C 175.209 175.209 176.285 -1.076 RESID 100 (L): CA 54.669 54.669 53.510 1.159 RESID 100 (L): CB 45.025 45.025 44.938 0.087 RESID 100 (L): H 7.654 7.654 8.383 -0.729 RESID 101 (N): N 120.626 120.626 119.987 0.639 RESID 101 (N): HA 4.922 4.922 4.647 0.275 RESID 101 (N): C 175.370 175.370 175.587 -0.217 RESID 101 (N): CA 52.275 52.275 52.575 -0.300 RESID 101 (N): CB 36.776 36.776 38.152 -1.376 RESID 101 (N): H 9.196 9.196 8.861 0.335 RESID 102 (A): N 130.306 130.306 126.249 4.057 RESID 102 (A): HA 3.641 3.641 3.719 -0.078 RESID 102 (A): C 178.968 178.968 177.932 1.036 RESID 102 (A): CA 54.255 54.255 54.569 -0.314 RESID 102 (A): CB 18.233 18.233 18.724 -0.491 RESID 102 (A): H 8.444 8.444 8.105 0.339 RESID 103 (A): N 124.649 124.649 119.879 4.770 RESID 103 (A): HA 4.203 4.203 4.036 0.167 RESID 103 (A): C 180.431 180.431 179.089 1.342 RESID 103 (A): CA 55.545 55.545 54.151 1.394 RESID 103 (A): CB 17.534 17.534 18.337 -0.803 RESID 103 (A): H 8.397 8.397 8.130 0.267 RESID 104 (E): N 119.504 119.504 120.471 -0.967 RESID 104 (E): HA 4.076 4.076 3.984 0.092 RESID 104 (E): C 179.225 179.225 178.064 1.161 RESID 104 (E): CA 58.553 58.553 58.865 -0.312 RESID 104 (E): CB 29.870 29.870 29.031 0.839 RESID 104 (E): H 7.489 7.489 7.673 -0.184 RESID 105 (A): N 122.877 122.877 121.519 1.358 RESID 105 (A): HA 2.792 2.792 3.374 -0.582 RESID 105 (A): C 178.157 178.157 179.310 -1.153 RESID 105 (A): CA 55.098 55.098 54.578 0.520 RESID 105 (A): CB 15.570 15.570 17.021 -1.451 RESID 105 (A): H 6.793 6.793 7.292 -0.499 RESID 106 (T): N 115.245 115.245 115.853 -0.608 RESID 106 (T): HA 3.538 3.538 3.785 -0.247 RESID 106 (T): C 175.624 175.624 176.240 -0.616 RESID 106 (T): CA 67.165 67.165 67.075 0.090 RESID 106 (T): CB 68.903 68.903 68.716 0.187 RESID 106 (T): H 8.073 8.073 8.153 -0.080 RESID 107 (E): N 121.514 121.514 121.613 -0.099 RESID 107 (E): HA 3.937 3.937 3.941 -0.004 RESID 107 (E): C 178.498 178.498 178.629 -0.131 RESID 107 (E): CA 59.365 59.365 59.529 -0.163 RESID 107 (E): CB 28.844 28.844 29.036 -0.192 RESID 107 (E): H 8.091 8.091 7.871 0.220 RESID 108 (T): N 116.209 116.209 117.101 -0.892 RESID 108 (T): HA 3.935 3.935 4.150 -0.215 RESID 108 (T): C 176.043 176.043 176.416 -0.373 RESID 108 (T): CA 67.202 67.202 66.014 1.188 RESID 108 (T): CB 68.304 68.304 68.687 -0.383 RESID 108 (T): H 7.764 7.764 7.895 -0.131 RESID 109 (L): N 125.420 125.420 123.563 1.857 RESID 109 (L): HA 4.056 4.056 4.082 -0.026 RESID 109 (L): C 178.034 178.034 178.562 -0.528 RESID 109 (L): CA 58.424 58.424 57.936 0.488 RESID 109 (L): CB 41.377 41.377 41.383 -0.006 RESID 109 (L): H 7.919 7.919 8.604 -0.685 RESID 110 (R): N 117.180 117.180 118.238 -1.058 RESID 110 (R): HA 3.651 3.651 3.778 -0.127 RESID 110 (R): C 178.921 178.921 179.098 -0.177 RESID 110 (R): CA 60.916 60.916 60.111 0.805 RESID 110 (R): CB 30.194 30.194 29.715 0.478 RESID 110 (R): H 8.347 8.347 7.771 0.576 RESID 111 (N): N 117.043 117.043 118.204 -1.161 RESID 111 (N): HA 4.418 4.418 4.501 -0.083 RESID 111 (N): C 177.600 177.600 177.433 0.167 RESID 111 (N): CA 56.229 56.229 56.008 0.221 RESID 111 (N): CB 38.131 38.131 38.590 -0.459 RESID 111 (N): H 8.091 8.091 7.712 0.379 RESID 112 (A): N 123.200 123.200 123.579 -0.379 RESID 112 (A): HA 4.265 4.265 4.154 0.111 RESID 112 (A): C 179.976 179.976 179.508 0.468 RESID 112 (A): CA 54.637 54.637 55.076 -0.439 RESID 112 (A): CB 17.311 17.311 18.599 -1.288 RESID 112 (A): H 8.345 8.345 8.430 -0.085 RESID 113 (L): N 117.742 117.742 119.182 -1.440 RESID 113 (L): HA 4.083 4.083 4.091 -0.008 RESID 113 (L): C 177.609 177.609 179.302 -1.693 RESID 113 (L): CA 56.673 56.673 58.026 -1.353 RESID 113 (L): CB 43.640 43.640 40.539 3.101 RESID 113 (L): H 7.964 7.964 8.718 -0.754 RESID 114 (A): N 121.983 121.983 121.966 0.017 RESID 114 (A): HA 4.327 4.327 4.028 0.299 RESID 114 (A): C 179.237 179.237 179.614 -0.377 RESID 114 (A): CA 54.112 54.112 54.813 -0.701 RESID 114 (A): CB 18.907 18.907 18.590 0.317 RESID 114 (A): H 8.072 8.072 8.073 -0.001 RESID 115 (N): N 115.929 115.929 116.480 -0.551 RESID 115 (N): HA 4.526 4.526 4.424 0.102 RESID 115 (N): C 175.964 175.964 177.301 -1.337 RESID 115 (N): CA 54.774 54.774 56.045 -1.271 RESID 115 (N): CB 38.663 38.663 38.365 0.297 RESID 115 (N): H 8.203 8.203 8.310 -0.107 RESID 116 (N): N 117.051 117.051 117.630 -0.579 RESID 116 (N): HA 4.482 4.482 4.536 -0.054 RESID 116 (N): C 175.675 175.675 176.344 -0.669 RESID 116 (N): CA 55.278 55.278 54.713 0.565 RESID 116 (N): CB 39.503 39.503 39.636 -0.133 RESID 116 (N): H 7.977 7.977 7.692 0.285 RESID 117 (G): N 105.952 105.952 108.067 -2.115 RESID 117 (G): C 174.365 174.365 174.923 -0.558 RESID 117 (G): CA 46.066 46.066 45.637 0.429 RESID 117 (G): H 8.180 8.180 8.024 0.156 RESID 118 (K): N 118.473 118.473 119.339 -0.866 RESID 118 (K): HA 4.036 4.036 4.048 -0.012 RESID 118 (K): C 175.620 175.620 177.113 -1.493 RESID 118 (K): CA 58.039 58.039 58.575 -0.536 RESID 118 (K): CB 32.592 32.592 32.665 -0.073 RESID 118 (K): H 7.721 7.721 8.003 -0.282 RESID 119 (F): N 114.490 114.490 116.372 -1.882 RESID 119 (F): HA 5.016 5.016 5.017 -0.001 RESID 119 (F): C 176.477 176.477 176.727 -0.250 RESID 119 (F): CA 56.762 56.762 57.807 -1.046 RESID 119 (F): CB 42.443 42.443 40.729 1.714 RESID 119 (F): H 8.252 8.252 7.653 0.599 RESID 120 (T): N 118.873 118.873 119.525 -0.652 RESID 120 (T): HA 4.425 4.425 4.671 -0.246 RESID 120 (T): C 173.337 173.337 173.030 0.307 RESID 120 (T): CA 62.038 62.038 61.567 0.471 RESID 120 (T): CB 70.090 70.090 69.250 0.840 RESID 120 (T): H 8.539 8.539 8.858 -0.319 RESID 121 (L): N 126.426 126.426 127.901 -1.475 RESID 121 (L): HA 5.092 5.092 5.108 -0.016 RESID 121 (L): C 178.286 178.286 176.934 1.352 RESID 121 (L): CA 54.089 54.089 53.637 0.452 RESID 121 (L): CB 41.860 41.860 42.491 -0.631 RESID 121 (L): H 8.956 8.956 8.635 0.321 RESID 122 (V): N 123.765 123.765 119.681 4.084 RESID 122 (V): HA 3.947 3.947 4.115 -0.168 RESID 122 (V): C 176.891 176.891 174.924 1.967 RESID 122 (V): CA 63.412 63.412 62.136 1.276 RESID 122 (V): CB 32.472 32.472 32.782 -0.310 RESID 122 (V): H 7.932 7.932 7.608 0.324 RESID 123 (S): N 127.276 127.276 118.466 8.810 RESID 123 (S): HA 4.445 4.445 4.599 -0.154 RESID 123 (S): C 174.560 174.560 175.454 -0.894 RESID 123 (S): CA 57.975 57.975 56.969 1.006 RESID 123 (S): CB 65.428 65.428 64.313 1.115 RESID 123 (S): H 9.131 9.131 7.815 1.316 RESID 124 (A): N 124.708 124.708 124.489 0.219 RESID 124 (A): HA 4.058 4.058 4.061 -0.003 RESID 124 (A): C 180.757 180.757 179.322 1.435 RESID 124 (A): CA 55.379 55.379 55.478 -0.099 RESID 124 (A): CB 18.026 18.026 18.205 -0.179 RESID 124 (A): H 9.028 9.028 8.689 0.339 RESID 125 (Q): N 118.359 118.359 117.372 0.987 RESID 125 (Q): HA 4.101 4.101 3.997 0.104 RESID 125 (Q): C 178.419 178.419 177.541 0.878 RESID 125 (Q): CA 59.253 59.253 58.665 0.588 RESID 125 (Q): CB 28.174 28.174 28.057 0.117 RESID 125 (Q): H 8.594 8.594 8.954 -0.360 RESID 126 (Q): N 120.054 120.054 116.545 3.509 RESID 126 (Q): HA 3.983 3.983 4.226 -0.243 RESID 126 (Q): C 179.090 179.090 177.590 1.500 RESID 126 (Q): CA 58.929 58.929 58.246 0.683 RESID 126 (Q): CB 29.084 29.084 29.773 -0.688 RESID 126 (Q): H 7.907 7.907 7.559 0.348 RESID 127 (L): N 119.998 119.998 122.182 -2.184 RESID 127 (L): HA 3.937 3.937 4.064 -0.127 RESID 127 (L): C 177.893 177.893 178.227 -0.334 RESID 127 (L): CA 58.050 58.050 58.420 -0.370 RESID 127 (L): CB 41.704 41.704 41.645 0.059 RESID 127 (L): H 8.100 8.100 8.569 -0.469 RESID 128 (S): N 114.373 114.373 114.754 -0.381 RESID 128 (S): C 177.333 177.333 176.762 0.571 RESID 128 (S): CA 62.123 62.123 61.435 0.688 RESID 128 (S): CB 62.821 62.821 63.125 -0.304 RESID 128 (S): H 8.258 8.258 7.428 0.830 RESID 129 (M): N 120.405 120.405 121.566 -1.161 RESID 129 (M): HA 4.246 4.246 4.078 0.168 RESID 129 (M): C 178.083 178.083 178.300 -0.217 RESID 129 (M): CA 58.410 58.410 57.838 0.572 RESID 129 (M): CB 32.333 32.333 31.697 0.636 RESID 129 (M): H 7.918 7.918 7.606 0.312 RESID 130 (A): N 122.811 122.811 122.281 0.530 RESID 130 (A): HA 4.113 4.113 3.814 0.299 RESID 130 (A): C 180.056 180.056 179.390 0.666 RESID 130 (A): CA 55.068 55.068 55.443 -0.375 RESID 130 (A): CB 19.307 19.307 18.004 1.303 RESID 130 (A): H 8.023 8.023 8.884 -0.861 RESID 131 (K): N 115.973 115.973 118.065 -2.092 RESID 131 (K): HA 3.710 3.710 3.808 -0.098 RESID 131 (K): C 178.321 178.321 179.259 -0.938 RESID 131 (K): CA 60.930 60.930 60.317 0.613 RESID 131 (K): CB 32.371 32.371 32.092 0.279 RESID 131 (K): H 8.216 8.216 8.050 0.166 RESID 132 (Q): N 118.311 118.311 117.388 0.923 RESID 132 (Q): HA 4.209 4.209 4.271 -0.062 RESID 132 (Q): C 180.031 180.031 178.850 1.181 RESID 132 (Q): CA 59.139 59.139 58.654 0.485 RESID 132 (Q): CB 28.753 28.753 28.526 0.227 RESID 132 (Q): H 7.814 7.814 7.757 0.057 RESID 133 (Q): N 119.817 119.817 117.926 1.891 RESID 133 (Q): HA 4.061 4.061 4.031 0.030 RESID 133 (Q): C 177.492 177.492 178.166 -0.674 RESID 133 (Q): CA 58.553 58.553 58.492 0.061 RESID 133 (Q): CB 28.441 28.441 28.876 -0.435 RESID 133 (Q): H 8.184 8.184 8.325 -0.141 RESID 134 (L): N 118.048 118.048 117.142 0.906 RESID 134 (L): HA 4.387 4.387 4.291 0.096 RESID 134 (L): C 177.011 177.011 178.215 -1.204 RESID 134 (L): CA 54.643 54.643 56.089 -1.446 RESID 134 (L): CB 42.590 42.590 42.763 -0.173 RESID 134 (L): H 7.537 7.537 7.921 -0.384 RESID 135 (G): N 107.930 107.930 105.423 2.507 RESID 135 (G): C 174.507 174.507 174.822 -0.315 RESID 135 (G): CA 46.108 46.108 45.269 0.839 RESID 135 (G): H 7.808 7.808 8.059 -0.251 RESID 136 (L): N 120.357 120.357 122.289 -1.932 RESID 136 (L): HA 4.541 4.541 4.259 0.282 RESID 136 (L): C 176.560 176.560 176.057 0.503 RESID 136 (L): CA 53.594 53.594 55.232 -1.638 RESID 136 (L): CB 42.991 42.991 42.765 0.226 RESID 136 (L): H 8.074 8.074 7.972 0.102 RESID 137 (S): N 118.417 118.417 111.944 6.473 RESID 137 (S): HA 4.730 4.730 4.902 -0.172 RESID 137 (S): C 174.656 174.656 173.244 1.412 RESID 137 (S): CA 56.467 56.467 55.732 0.735 RESID 137 (S): CB 63.455 63.455 64.646 -1.191 RESID 137 (S): H 8.852 8.852 8.462 0.390 RESID 138 (P): HA 4.225 4.225 4.229 -0.004 RESID 138 (P): C 177.560 177.560 177.160 0.400 RESID 138 (P): CA 65.266 65.266 65.053 0.213 RESID 138 (P): CB 32.096 32.096 32.143 -0.047 RESID 139 (Q): N 113.852 113.852 114.519 -0.667 RESID 139 (Q): HA 4.273 4.273 4.203 0.070 RESID 139 (Q): C 176.293 176.293 176.646 -0.353 RESID 139 (Q): CA 56.073 56.073 57.305 -1.232 RESID 139 (Q): CB 28.734 28.734 29.105 -0.371 RESID 139 (Q): H 8.024 8.024 7.850 0.174 RESID 140 (D): N 121.584 121.584 119.351 2.233 RESID 140 (D): HA 4.590 4.590 4.396 0.194 RESID 140 (D): C 176.407 176.407 176.738 -0.331 RESID 140 (D): CA 55.012 55.012 56.665 -1.653 RESID 140 (D): CB 41.841 41.841 41.255 0.586 RESID 140 (D): H 7.657 7.657 7.511 0.146 RESID 141 (S): N 117.327 117.327 111.234 6.093 RESID 141 (S): HA 4.581 4.581 4.286 0.295 RESID 141 (S): C 174.638 174.638 175.343 -0.705 RESID 141 (S): CA 57.729 57.729 59.079 -1.350 RESID 141 (S): CB 64.396 64.396 63.290 1.106 RESID 141 (S): H 8.479 8.479 7.572 0.907 RESID 142 (L): N 121.973 121.973 121.422 0.551 RESID 142 (L): HA 4.100 4.100 4.193 -0.093 RESID 142 (L): C 177.284 177.284 178.242 -0.958 RESID 142 (L): CA 55.774 55.774 56.481 -0.707 RESID 142 (L): CB 41.260 41.260 42.051 -0.791 RESID 142 (L): H 9.184 9.184 9.046 0.138 RESID 143 (G): N 105.047 105.047 105.392 -0.345 RESID 143 (G): C 174.932 174.932 174.204 0.728 RESID 143 (G): CA 46.219 46.219 46.241 -0.022 RESID 143 (G): H 8.279 8.279 8.874 -0.595 RESID 144 (T): N 113.208 113.208 114.432 -1.224 RESID 144 (T): HA 4.406 4.406 4.546 -0.140 RESID 144 (T): C 174.957 174.957 174.546 0.411 RESID 144 (T): CA 61.005 61.005 60.180 0.825 RESID 144 (T): CB 70.202 70.202 71.120 -0.918 RESID 144 (T): H 7.650 7.650 7.623 0.027 RESID 145 (R): N 125.189 125.189 127.127 -1.938 RESID 145 (R): HA 4.021 4.021 4.157 -0.136 RESID 145 (R): C 177.630 177.630 178.608 -0.978 RESID 145 (R): CA 59.676 59.676 59.208 0.468 RESID 145 (R): CB 29.891 29.891 29.523 0.368 RESID 145 (R): H 8.758 8.758 8.909 -0.151 RESID 146 (S): N 112.109 112.109 113.326 -1.217 RESID 146 (S): HA 4.097 4.097 4.235 -0.138 RESID 146 (S): C 177.531 177.531 176.375 1.156 RESID 146 (S): CA 61.516 61.516 61.953 -0.437 RESID 146 (S): CB 62.210 62.210 62.521 -0.311 RESID 146 (S): H 8.443 8.443 8.727 -0.284 RESID 147 (K): N 122.809 122.809 122.198 0.611 RESID 147 (K): HA 4.170 4.170 4.114 0.056 RESID 147 (K): C 177.856 177.856 178.704 -0.848 RESID 147 (K): CA 58.686 58.686 59.128 -0.442 RESID 147 (K): CB 32.413 32.413 32.552 -0.139 RESID 147 (K): H 7.444 7.444 7.979 -0.535 RESID 148 (A): N 121.555 121.555 123.228 -1.673 RESID 148 (A): HA 3.890 3.890 4.120 -0.230 RESID 148 (A): C 179.284 179.284 179.627 -0.343 RESID 148 (A): CA 55.571 55.571 55.098 0.473 RESID 148 (A): CB 19.343 19.343 18.329 1.014 RESID 148 (A): H 8.013 8.013 8.468 -0.455 RESID 149 (I): N 116.550 116.550 119.116 -2.566 RESID 149 (I): HA 3.530 3.530 3.612 -0.082 RESID 149 (I): C 177.584 177.584 178.159 -0.575 RESID 149 (I): CA 65.002 65.002 65.538 -0.536 RESID 149 (I): CB 37.656 37.656 37.848 -0.192 RESID 149 (I): H 8.293 8.293 8.784 -0.491 RESID 150 (G): N 106.997 106.997 108.457 -1.460 RESID 150 (G): C 176.883 176.883 176.060 0.823 RESID 150 (G): CA 47.324 47.324 47.306 0.018 RESID 150 (G): H 7.680 7.680 8.468 -0.788 RESID 151 (I): N 122.296 122.296 122.495 -0.199 RESID 151 (I): HA 3.540 3.540 3.573 -0.033 RESID 151 (I): C 177.367 177.367 177.744 -0.377 RESID 151 (I): CA 64.875 64.875 64.616 0.259 RESID 151 (I): CB 37.416 37.416 38.054 -0.638 RESID 151 (I): H 8.077 8.077 7.669 0.408 RESID 152 (A): N 120.866 120.866 121.992 -1.126 RESID 152 (A): HA 3.806 3.806 3.890 -0.084 RESID 152 (A): C 179.805 179.805 179.588 0.217 RESID 152 (A): CA 55.189 55.189 55.478 -0.289 RESID 152 (A): CB 19.407 19.407 18.387 1.020 RESID 152 (A): H 8.530 8.530 8.646 -0.116 RESID 153 (R): N 116.459 116.459 114.862 1.597 RESID 153 (R): HA 4.072 4.072 4.179 -0.107 RESID 153 (R): C 179.432 179.432 178.067 1.365 RESID 153 (R): CA 59.251 59.251 58.095 1.156 RESID 153 (R): CB 29.964 29.964 30.463 -0.499 RESID 153 (R): H 8.564 8.564 8.200 0.364 RESID 154 (N): N 119.152 119.152 116.531 2.621 RESID 154 (N): HA 4.440 4.440 4.600 -0.160 RESID 154 (N): C 177.180 177.180 176.423 0.757 RESID 154 (N): CA 56.527 56.527 54.623 1.903 RESID 154 (N): CB 39.322 39.322 38.534 0.788 RESID 154 (N): H 7.674 7.674 7.865 -0.191 RESID 155 (V): N 109.163 109.163 116.877 -7.714 RESID 155 (V): HA 4.450 4.450 4.116 0.334 RESID 155 (V): C 175.169 175.169 175.733 -0.564 RESID 155 (V): CA 60.901 60.901 61.827 -0.926 RESID 155 (V): CB 31.930 31.930 33.057 -1.127 RESID 155 (V): H 7.754 7.754 7.538 0.216 RESID 156 (G): N 109.022 109.022 107.436 1.586 RESID 156 (G): C 174.628 174.628 173.543 1.085 RESID 156 (G): CA 45.937 45.937 45.103 0.834 RESID 156 (G): H 7.590 7.590 7.816 -0.226 RESID 157 (A): N 120.391 120.391 121.332 -0.941 RESID 157 (A): HA 4.118 4.118 4.670 -0.552 RESID 157 (A): C 176.377 176.377 175.633 0.744 RESID 157 (A): CA 51.492 51.492 50.355 1.137 RESID 157 (A): CB 19.781 19.781 21.375 -1.594 RESID 157 (A): H 8.266 8.266 8.051 0.215 RESID 158 (H): N 119.967 119.967 117.504 2.463 RESID 158 (H): HA 4.493 4.493 4.882 -0.389 RESID 158 (H): C 175.363 175.363 175.295 0.068 RESID 158 (H): CA 56.433 56.433 57.848 -1.415 RESID 158 (H): CB 31.757 31.757 32.081 -0.325 RESID 158 (H): H 8.808 8.808 9.024 -0.216 RESID 159 (Y): N 115.212 115.212 115.011 0.201 RESID 159 (Y): HA 5.720 5.720 4.754 0.966 RESID 159 (Y): C 174.383 174.383 174.499 -0.116 RESID 159 (Y): CA 55.652 55.652 57.581 -1.929 RESID 159 (Y): CB 44.483 44.483 42.539 1.944 RESID 159 (Y): H 7.873 7.873 8.117 -0.244 RESID 160 (V): N 120.870 120.870 119.041 1.829 RESID 160 (V): HA 4.793 4.793 4.694 0.099 RESID 160 (V): C 173.032 173.032 174.047 -1.015 RESID 160 (V): CA 60.534 60.534 60.649 -0.115 RESID 160 (V): CB 35.619 35.619 36.548 -0.929 RESID 160 (V): H 8.907 8.907 8.899 0.008 RESID 161 (L): N 127.713 127.713 128.901 -1.188 RESID 161 (L): HA 5.227 5.227 5.008 0.219 RESID 161 (L): C 175.029 175.029 174.939 0.090 RESID 161 (L): CA 53.214 53.214 53.572 -0.358 RESID 161 (L): CB 45.443 45.443 43.123 2.320 RESID 161 (L): H 8.679 8.679 8.961 -0.282 RESID 162 (Y): N 129.946 129.946 129.062 0.884 RESID 162 (Y): HA 4.859 4.859 4.623 0.236 RESID 162 (Y): C 174.999 174.999 174.743 0.256 RESID 162 (Y): CA 57.483 57.483 59.155 -1.672 RESID 162 (Y): CB 40.900 40.900 38.363 2.537 RESID 162 (Y): H 9.401 9.401 9.595 -0.194 RESID 163 (S): N 116.344 116.344 118.584 -2.240 RESID 163 (S): HA 5.549 5.549 5.408 0.141 RESID 163 (S): C 173.621 173.621 173.615 0.006 RESID 163 (S): CA 58.315 58.315 56.421 1.894 RESID 163 (S): CB 66.774 66.774 64.680 2.094 RESID 163 (S): H 8.765 8.765 8.154 0.611 RESID 164 (S): N 114.581 114.581 116.149 -1.568 RESID 164 (S): HA 5.174 5.174 5.006 0.168 RESID 164 (S): C 172.210 172.210 172.535 -0.325 RESID 164 (S): CA 56.728 56.728 57.621 -0.893 RESID 164 (S): CB 66.224 66.224 66.198 0.026 RESID 164 (S): H 8.942 8.942 8.438 0.504 RESID 165 (A): N 126.629 126.629 121.613 5.016 RESID 165 (A): HA 5.470 5.470 5.609 -0.139 RESID 165 (A): C 174.550 174.550 176.019 -1.469 RESID 165 (A): CA 49.481 49.481 51.214 -1.733 RESID 165 (A): CB 20.010 20.010 22.360 -2.350 RESID 165 (A): H 8.780 8.780 8.066 0.714 RESID 166 (S): N 117.524 117.524 118.329 -0.805 RESID 166 (S): HA 4.440 4.440 4.817 -0.377 RESID 166 (S): C 172.972 172.972 174.295 -1.323 RESID 166 (S): CA 56.699 56.699 56.278 0.421 RESID 166 (S): CB 66.218 66.218 66.196 0.022 RESID 166 (S): H 9.376 9.376 8.998 0.378 RESID 167 (G): N 108.113 108.113 109.815 -1.702 RESID 167 (G): C 173.509 173.509 173.295 0.214 RESID 167 (G): CA 45.163 45.163 46.260 -1.097 RESID 167 (G): H 8.279 8.279 8.688 -0.409 RESID 168 (N): N 123.082 123.082 119.084 3.998 RESID 168 (N): HA 4.488 4.488 4.970 -0.482 RESID 168 (N): C 177.496 177.496 175.827 1.669 RESID 168 (N): CA 52.716 52.716 51.473 1.243 RESID 168 (N): CB 39.785 39.785 40.686 -0.901 RESID 168 (N): H 8.530 8.530 7.945 0.585 RESID 169 (V): N 125.917 125.917 126.141 -0.224 RESID 169 (V): HA 3.681 3.681 3.819 -0.138 RESID 169 (V): C 175.643 175.643 176.597 -0.954 RESID 169 (V): CA 64.759 64.759 65.865 -1.105 RESID 169 (V): CB 31.835 31.835 32.133 -0.298 RESID 169 (V): H 8.959 8.959 8.715 0.244 RESID 170 (N): N 118.750 118.750 117.397 1.353 RESID 170 (N): HA 4.521 4.521 4.292 0.229 RESID 170 (N): C 175.588 175.588 173.921 1.667 RESID 170 (N): CA 54.993 54.993 55.210 -0.217 RESID 170 (N): CB 38.803 38.803 38.260 0.543 RESID 170 (N): H 8.553 8.553 8.532 0.021 RESID 171 (A): N 120.265 120.265 120.154 0.111 RESID 171 (A): HA 4.722 4.722 4.469 0.253 RESID 171 (A): C 172.344 172.344 174.476 -2.132 RESID 171 (A): CA 51.087 51.087 49.800 1.287 RESID 171 (A): CB 18.119 18.119 20.112 -1.993 RESID 171 (A): H 7.726 7.726 7.242 0.484 RESID 172 (P): HA 4.671 4.671 5.236 -0.565 RESID 172 (P): C 175.260 175.260 176.262 -1.002 RESID 172 (P): CA 63.708 63.708 61.602 2.106 RESID 172 (P): CB 32.842 32.842 33.716 -0.874 RESID 173 (T): N 115.724 115.724 116.542 -0.818 RESID 173 (T): HA 4.610 4.610 4.453 0.157 RESID 173 (T): C 173.912 173.912 174.003 -0.091 RESID 173 (T): CA 61.959 61.959 63.202 -1.243 RESID 173 (T): CB 70.177 70.177 69.235 0.942 RESID 173 (T): H 8.795 8.795 8.862 -0.067 RESID 174 (L): N 129.818 129.818 131.062 -1.244 RESID 174 (L): HA 5.173 5.173 5.181 -0.008 RESID 174 (L): C 174.373 174.373 175.289 -0.916 RESID 174 (L): CA 53.342 53.342 53.915 -0.573 RESID 174 (L): CB 44.696 44.696 42.597 2.099 RESID 174 (L): H 9.348 9.348 9.198 0.150 RESID 175 (Q): N 124.824 124.824 128.032 -3.208 RESID 175 (Q): HA 5.249 5.249 4.710 0.539 RESID 175 (Q): C 175.058 175.058 175.108 -0.050 RESID 175 (Q): CA 54.216 54.216 55.677 -1.461 RESID 175 (Q): CB 32.040 32.040 29.327 2.713 RESID 175 (Q): H 9.125 9.125 8.892 0.233 RESID 176 (M): N 121.856 121.856 123.299 -1.443 RESID 176 (M): HA 5.566 5.566 5.491 0.075 RESID 176 (M): C 175.098 175.098 175.347 -0.249 RESID 176 (M): CA 54.701 54.701 54.180 0.521 RESID 176 (M): CB 38.939 38.939 37.533 1.406 RESID 176 (M): H 8.568 8.568 9.120 -0.552 RESID 177 (Q): N 118.183 118.183 120.403 -2.220 RESID 177 (Q): HA 5.036 5.036 4.673 0.363 RESID 177 (Q): C 173.115 173.115 173.229 -0.114 RESID 177 (Q): CA 55.541 55.541 56.075 -0.534 RESID 177 (Q): CB 33.539 33.539 32.769 0.770 RESID 177 (Q): H 9.143 9.143 9.060 0.083 RESID 178 (L): N 125.893 125.893 129.688 -3.795 RESID 178 (L): HA 5.226 5.226 5.367 -0.141 RESID 178 (L): C 173.835 173.835 174.893 -1.058 RESID 178 (L): CA 53.629 53.629 53.793 -0.164 RESID 178 (L): CB 45.966 45.966 44.337 1.629 RESID 178 (L): H 9.370 9.370 9.561 -0.191 RESID 179 (M): N 128.662 128.662 126.770 1.892 RESID 179 (M): HA 5.302 5.302 5.237 0.065 RESID 179 (M): C 175.640 175.640 174.692 0.948 RESID 179 (M): CA 54.025 54.025 54.357 -0.332 RESID 179 (M): CB 37.724 37.724 34.444 3.280 RESID 179 (M): H 9.795 9.795 8.473 1.322 RESID 180 (L): N 129.401 129.401 129.219 0.182 RESID 180 (L): HA 4.597 4.597 4.263 0.334 RESID 180 (L): C 176.629 176.629 175.893 0.736 RESID 180 (L): CA 54.600 54.600 54.780 -0.180 RESID 180 (L): CB 43.561 43.561 41.553 2.008 RESID 180 (L): H 9.019 9.019 9.098 -0.079 RESID 181 (V): N 130.670 130.670 126.949 3.721 RESID 181 (V): HA 3.304 3.304 3.741 -0.437 RESID 181 (V): C 176.273 176.273 176.364 -0.091 RESID 181 (V): CA 66.944 66.944 64.764 2.180 RESID 181 (V): CB 31.684 31.684 31.923 -0.239 RESID 181 (V): H 7.959 7.959 8.622 -0.663 RESID 182 (Q): N 115.912 115.912 116.912 -1.000 RESID 182 (Q): HA 3.982 3.982 4.042 -0.060 RESID 182 (Q): C 176.209 176.209 177.020 -0.811 RESID 182 (Q): CA 58.952 58.952 57.673 1.278 RESID 182 (Q): CB 29.156 29.156 28.689 0.467 RESID 182 (Q): H 8.373 8.373 8.114 0.259 RESID 183 (T): N 100.063 100.063 106.280 -6.217 RESID 183 (T): HA 4.585 4.585 4.549 0.036 RESID 183 (T): C 176.095 176.095 175.827 0.268 RESID 183 (T): CA 60.321 60.321 61.880 -1.558 RESID 183 (T): CB 71.074 71.074 71.338 -0.264 RESID 183 (T): H 6.533 6.533 7.437 -0.904 RESID 184 (G): N 111.971 111.971 112.530 -0.559 RESID 184 (G): C 173.110 173.110 173.138 -0.028 RESID 184 (G): CA 45.914 45.914 45.153 0.761 RESID 184 (G): H 8.490 8.490 8.636 -0.146 RESID 185 (E): N 118.233 118.233 118.266 -0.033 RESID 185 (E): HA 4.320 4.320 4.663 -0.343 RESID 185 (E): C 175.662 175.662 175.510 0.152 RESID 185 (E): CA 55.482 55.482 53.993 1.488 RESID 185 (E): CB 31.430 31.430 31.765 -0.335 RESID 185 (E): H 7.600 7.600 7.752 -0.152 RESID 186 (I): N 123.086 123.086 122.720 0.366 RESID 186 (I): HA 4.561 4.561 4.454 0.107 RESID 186 (I): C 177.050 177.050 176.774 0.276 RESID 186 (I): CA 59.694 59.694 60.040 -0.346 RESID 186 (I): CB 35.584 35.584 36.499 -0.915 RESID 186 (I): H 8.821 8.821 8.695 0.126 RESID 187 (I): N 123.581 123.581 124.236 -0.655 RESID 187 (I): HA 4.559 4.559 4.490 0.069 RESID 187 (I): C 175.495 175.495 174.587 0.908 RESID 187 (I): CA 60.955 60.955 62.140 -1.185 RESID 187 (I): CB 39.334 39.334 39.726 -0.392 RESID 187 (I): H 8.785 8.785 9.043 -0.258 RESID 188 (W): N 121.352 121.352 121.201 0.151 RESID 188 (W): HA 4.532 4.532 5.032 -0.500 RESID 188 (W): C 173.125 173.125 174.180 -1.055 RESID 188 (W): CA 59.075 59.075 56.738 2.337 RESID 188 (W): CB 31.348 31.348 33.096 -1.748 RESID 188 (W): H 7.691 7.691 7.856 -0.165 RESID 189 (S): N 121.263 121.263 117.128 4.135 RESID 189 (S): HA 4.536 4.536 3.860 0.676 RESID 189 (S): C 171.152 171.152 171.507 -0.355 RESID 189 (S): CA 56.768 56.768 56.398 0.370 RESID 189 (S): CB 65.792 65.792 66.173 -0.381 RESID 189 (S): H 6.981 6.981 7.548 -0.567 RESID 190 (G): N 107.507 107.507 105.161 2.346 RESID 190 (G): C 171.156 171.156 171.721 -0.565 RESID 190 (G): CA 45.040 45.040 45.232 -0.192 RESID 190 (G): H 7.815 7.815 8.240 -0.425 RESID 191 (K): N 119.422 119.422 118.024 1.398 RESID 191 (K): HA 5.649 5.649 5.663 -0.014 RESID 191 (K): C 175.758 175.758 174.973 0.785 RESID 191 (K): CA 54.875 54.875 55.064 -0.189 RESID 191 (K): CB 36.761 36.761 36.549 0.212 RESID 191 (K): H 8.293 8.293 8.314 -0.021 RESID 192 (G): N 110.603 110.603 106.769 3.834 RESID 192 (G): C 171.192 171.192 172.654 -1.462 RESID 192 (G): CA 45.379 45.379 45.605 -0.226 RESID 192 (G): H 8.914 8.914 8.494 0.420 RESID 193 (A): N 125.444 125.444 129.630 -4.186 RESID 193 (A): HA 4.685 4.685 5.017 -0.332 RESID 193 (A): C 176.861 176.861 177.569 -0.708 RESID 193 (A): CA 52.205 52.205 51.866 0.339 RESID 193 (A): CB 20.243 20.243 19.527 0.716 RESID 193 (A): H 8.360 8.360 8.518 -0.158 RESID 194 (V): N 122.659 122.659 121.965 0.694 RESID 194 (V): HA 4.220 4.220 4.294 -0.074 RESID 194 (V): C 175.385 175.385 174.365 1.020 RESID 194 (V): CA 61.252 61.252 59.859 1.393 RESID 194 (V): CB 32.846 32.846 34.337 -1.491 RESID 194 (V): H 8.279 8.279 8.741 -0.462 RESID 195 (S): N 122.496 122.496 117.384 5.112 RESID 195 (S): HA 4.769 4.769 4.494 0.275 RESID 195 (S): C 174.298 174.298 172.981 1.317 RESID 195 (S): CA 57.364 57.364 56.948 0.416 RESID 195 (S): CB 64.988 64.988 64.632 0.356 RESID 195 (S): H 9.140 9.140 7.815 1.325 RESID 196 (Q): N 122.315 122.315 120.718 1.597 RESID 196 (Q): HA 4.530 4.530 4.119 0.411 RESID 196 (Q): C 175.370 175.370 174.855 0.515 RESID 196 (Q): CA 56.084 56.084 54.966 1.118 RESID 196 (Q): CB 30.901 30.901 30.006 0.895 RESID 196 (Q): H 8.700 8.700 8.411 0.289 N HA C CA CB H RESID 4 (M): 1.737 0.158 -1.466 0.661 -0.377 0.676 RESID 5 (V): 0.870 0.119 -0.053 -0.863 0.805 -0.123 RESID 6 (G): 5.916 ----- -0.296 -0.089 ----- 0.363 RESID 7 (Q): -0.590 ----- 0.547 0.494 0.483 0.125 RESID 8 (R): -2.190 0.177 0.381 -0.707 3.016 -0.422 RESID 9 (E): 1.225 ----- -0.849 0.030 -0.537 0.150 RESID 12 (P): ----- -0.226 1.188 0.402 -0.647 ----- RESID 13 (V): 0.809 -0.319 0.697 0.994 -1.250 -0.042 RESID 14 (E): -0.282 -0.269 0.341 -0.000 -0.382 -0.234 RESID 15 (E): ----- -0.162 0.219 0.477 -1.107 ----- RESID 16 (V): -1.883 0.094 -0.006 -1.235 0.658 -0.447 RESID 17 (K): -3.538 0.025 -1.419 -2.310 1.881 -0.212 RESID 23 (P): ----- 0.030 1.145 -0.158 -0.161 ----- RESID 24 (A): 0.315 -0.244 0.784 0.653 -1.968 0.185 RESID 25 (E): -2.030 0.039 -0.574 0.186 -0.623 -0.318 RESID 29 (P): ----- -0.112 ----- 0.139 0.428 ----- RESID 30 (V): -5.984 ----- ----- -0.688 0.661 -0.153 RESID 31 (P): ----- ----- 1.165 ----- ----- ----- RESID 32 (T): 4.721 -0.277 0.489 0.727 -0.002 0.061 RESID 33 (V): -0.144 ----- -0.080 0.053 0.194 -0.280 RESID 34 (P): ----- -0.053 0.913 0.300 -0.095 ----- RESID 35 (S): 3.159 0.042 0.982 -0.126 0.570 0.257 RESID 36 (V): 0.778 ----- 0.792 0.097 -0.235 -0.040 RESID 37 (P): ----- -0.170 0.938 -0.032 0.029 ----- RESID 38 (T): -1.846 -0.338 0.605 -0.077 -0.820 -0.003 RESID 39 (I): -1.821 0.138 -0.355 -1.151 0.339 -0.292 RESID 43 (P): ----- -0.518 0.816 0.641 -1.193 ----- RESID 44 (G): 1.403 ----- -0.722 0.167 ----- -0.222 RESID 45 (P): ----- -0.222 0.538 0.282 -0.433 ----- RESID 46 (I): -2.077 0.137 0.102 -0.956 0.737 -0.076 RESID 47 (E): 4.680 0.170 0.784 -0.675 1.095 -0.113 RESID 48 (H): 0.279 -0.450 0.591 0.176 -2.556 -0.119 RESID 49 (E): 2.143 0.194 1.954 0.466 -2.043 0.151 RESID 50 (D): -0.273 -0.249 0.783 0.636 -0.564 0.106 RESID 51 (Q): 1.279 ----- 0.825 0.616 -0.131 0.590 RESID 52 (T): 3.944 0.169 0.690 -0.148 1.182 0.036 RESID 53 (A): 1.826 -0.081 -0.107 -0.548 -1.233 -0.077 RESID 57 (P): ----- -0.162 0.508 0.631 -0.259 ----- RESID 58 (H): 2.383 -0.173 -0.146 -0.176 -2.297 0.479 RESID 59 (I): 2.074 -0.222 -1.223 -0.082 -0.142 -0.290 RESID 60 (R): 2.140 -0.251 -0.566 -0.879 0.223 -0.234 RESID 61 (H): 2.251 -0.041 0.132 -0.901 -2.062 0.059 RESID 62 (Y): -1.568 -0.061 1.057 2.184 -2.164 -0.281 RESID 63 (D): -1.204 0.448 0.997 -1.619 -0.844 0.403 RESID 64 (W): 0.182 0.148 1.010 -0.999 0.556 -0.629 RESID 65 (N): 0.824 -0.279 -0.602 2.258 1.269 0.478 RESID 66 (G): 0.591 ----- 1.236 1.434 ----- 0.560 RESID 67 (A): -4.279 0.119 0.567 -0.028 1.056 -0.701 RESID 68 (M): -3.904 -0.202 -1.008 0.545 0.513 -0.095 RESID 69 (Q): -0.006 -0.046 -0.412 0.669 -1.002 0.781 RESID 70 (P): ----- 0.040 1.187 -0.109 -0.070 ----- RESID 71 (M): -1.019 -0.310 -1.330 0.809 1.861 -0.946 RESID 72 (V): -2.918 -0.092 -1.393 0.649 0.140 -0.535 RESID 73 (S): -1.992 -0.118 1.906 0.703 -0.492 -0.647 RESID 74 (K): 2.245 -0.221 -0.273 0.639 -0.241 0.274 RESID 75 (M): 2.536 -0.516 0.025 0.929 0.839 -0.145 RESID 76 (L): -2.667 -0.486 0.397 1.817 -0.399 0.157 RESID 77 (G): -1.823 ----- 0.119 0.061 ----- -0.163 RESID 78 (A): 1.047 -0.288 0.554 1.017 -1.708 0.198 RESID 79 (D): 0.262 -0.221 1.219 0.041 -0.427 -0.225 RESID 80 (G): -0.535 ----- 1.291 0.353 ----- 0.291 RESID 81 (V): 2.283 -1.052 0.638 2.587 -1.870 0.145 RESID 82 (T): 2.424 -0.130 1.125 -0.268 -1.661 -0.145 RESID 83 (A): 4.918 0.219 -0.022 -0.176 -0.226 0.133 RESID 84 (G): -1.084 ----- 0.699 0.215 ----- -0.409 RESID 85 (S): -1.126 0.160 -1.249 1.703 0.652 0.071 RESID 86 (V): -0.365 0.543 1.458 1.069 -0.386 1.178 RESID 87 (L): -0.005 0.208 -0.257 0.746 3.640 0.127 RESID 88 (L): -1.369 0.067 -1.756 0.029 2.720 0.123 RESID 89 (V): 3.247 -0.021 -0.499 0.439 0.236 0.916 RESID 90 (D): -1.384 -0.015 0.198 0.073 -0.865 -0.717 RESID 91 (S): 1.830 -0.186 -0.878 -0.722 0.090 -0.582 RESID 92 (V): 1.385 -0.142 0.108 0.449 0.045 -0.915 RESID 93 (N): 3.319 -0.048 0.873 0.144 -0.453 -0.255 RESID 94 (N): 3.232 -0.077 -0.770 0.647 -0.484 0.296 RESID 95 (R): 4.352 0.081 0.302 -0.775 -1.492 0.263 RESID 96 (T): -4.722 0.730 -0.626 -0.623 1.792 0.312 RESID 97 (N): -3.289 0.111 0.551 -0.366 -1.470 -0.474 RESID 98 (G): 1.755 ----- -0.365 0.881 ----- 0.614 RESID 99 (S): 0.513 -0.944 -0.894 1.549 -0.649 0.232 RESID 100 (L): 3.193 -0.289 -1.076 1.159 0.087 -0.729 RESID 101 (N): 0.639 0.275 -0.217 -0.300 -1.376 0.335 RESID 102 (A): 4.057 -0.078 1.036 -0.314 -0.491 0.339 RESID 103 (A): 4.770 0.167 1.342 1.394 -0.803 0.267 RESID 104 (E): -0.967 0.092 1.161 -0.312 0.839 -0.184 RESID 105 (A): 1.358 -0.582 -1.153 0.520 -1.451 -0.499 RESID 106 (T): -0.608 -0.247 -0.616 0.090 0.187 -0.080 RESID 107 (E): -0.099 -0.004 -0.131 -0.163 -0.192 0.220 RESID 108 (T): -0.892 -0.215 -0.373 1.188 -0.383 -0.131 RESID 109 (L): 1.857 -0.026 -0.528 0.488 -0.006 -0.685 RESID 110 (R): -1.058 -0.127 -0.177 0.805 0.478 0.576 RESID 111 (N): -1.161 -0.083 0.167 0.221 -0.459 0.379 RESID 112 (A): -0.379 0.111 0.468 -0.439 -1.288 -0.085 RESID 113 (L): -1.440 -0.008 -1.693 -1.353 3.101 -0.754 RESID 114 (A): 0.017 0.299 -0.377 -0.701 0.317 -0.001 RESID 115 (N): -0.551 0.102 -1.337 -1.271 0.297 -0.107 RESID 116 (N): -0.579 -0.054 -0.669 0.565 -0.133 0.285 RESID 117 (G): -2.115 ----- -0.558 0.429 ----- 0.156 RESID 118 (K): -0.866 -0.012 -1.493 -0.536 -0.073 -0.282 RESID 119 (F): -1.882 -0.001 -0.250 -1.046 1.714 0.599 RESID 120 (T): -0.652 -0.246 0.307 0.471 0.840 -0.319 RESID 121 (L): -1.475 -0.016 1.352 0.452 -0.631 0.321 RESID 122 (V): 4.084 -0.168 1.967 1.276 -0.310 0.324 RESID 123 (S): 8.810 -0.154 -0.894 1.006 1.115 1.316 RESID 124 (A): 0.219 -0.003 1.435 -0.099 -0.179 0.339 RESID 125 (Q): 0.987 0.104 0.878 0.588 0.117 -0.360 RESID 126 (Q): 3.509 -0.243 1.500 0.683 -0.688 0.348 RESID 127 (L): -2.184 -0.127 -0.334 -0.370 0.059 -0.469 RESID 128 (S): -0.381 ----- 0.571 0.688 -0.304 0.830 RESID 129 (M): -1.161 0.168 -0.217 0.572 0.636 0.312 RESID 130 (A): 0.530 0.299 0.666 -0.375 1.303 -0.861 RESID 131 (K): -2.092 -0.098 -0.938 0.613 0.279 0.166 RESID 132 (Q): 0.923 -0.062 1.181 0.485 0.227 0.057 RESID 133 (Q): 1.891 0.030 -0.674 0.061 -0.435 -0.141 RESID 134 (L): 0.906 0.096 -1.204 -1.446 -0.173 -0.384 RESID 135 (G): 2.507 ----- -0.315 0.839 ----- -0.251 RESID 136 (L): -1.932 0.282 0.503 -1.638 0.226 0.102 RESID 137 (S): 6.473 -0.172 1.412 0.735 -1.191 0.390 RESID 138 (P): ----- -0.004 0.400 0.213 -0.047 ----- RESID 139 (Q): -0.667 0.070 -0.353 -1.232 -0.371 0.174 RESID 140 (D): 2.233 0.194 -0.331 -1.653 0.586 0.146 RESID 141 (S): 6.093 0.295 -0.705 -1.350 1.106 0.907 RESID 142 (L): 0.551 -0.093 -0.958 -0.707 -0.791 0.138 RESID 143 (G): -0.345 ----- 0.728 -0.022 ----- -0.595 RESID 144 (T): -1.224 -0.140 0.411 0.825 -0.918 0.027 RESID 145 (R): -1.938 -0.136 -0.978 0.468 0.368 -0.151 RESID 146 (S): -1.217 -0.138 1.156 -0.437 -0.311 -0.284 RESID 147 (K): 0.611 0.056 -0.848 -0.442 -0.139 -0.535 RESID 148 (A): -1.673 -0.230 -0.343 0.473 1.014 -0.455 RESID 149 (I): -2.566 -0.082 -0.575 -0.536 -0.192 -0.491 RESID 150 (G): -1.460 ----- 0.823 0.018 ----- -0.788 RESID 151 (I): -0.199 -0.033 -0.377 0.259 -0.638 0.408 RESID 152 (A): -1.126 -0.084 0.217 -0.289 1.020 -0.116 RESID 153 (R): 1.597 -0.107 1.365 1.156 -0.499 0.364 RESID 154 (N): 2.621 -0.160 0.757 1.903 0.788 -0.191 RESID 155 (V): -7.714 0.334 -0.564 -0.926 -1.127 0.216 RESID 156 (G): 1.586 ----- 1.085 0.834 ----- -0.226 RESID 157 (A): -0.941 -0.552 0.744 1.137 -1.594 0.215 RESID 158 (H): 2.463 -0.389 0.068 -1.415 -0.325 -0.216 RESID 159 (Y): 0.201 0.966 -0.116 -1.929 1.944 -0.244 RESID 160 (V): 1.829 0.099 -1.015 -0.115 -0.929 0.008 RESID 161 (L): -1.188 0.219 0.090 -0.358 2.320 -0.282 RESID 162 (Y): 0.884 0.236 0.256 -1.672 2.537 -0.194 RESID 163 (S): -2.240 0.141 0.006 1.894 2.094 0.611 RESID 164 (S): -1.568 0.168 -0.325 -0.893 0.026 0.504 RESID 165 (A): 5.016 -0.139 -1.469 -1.733 -2.350 0.714 RESID 166 (S): -0.805 -0.377 -1.323 0.421 0.022 0.378 RESID 167 (G): -1.702 ----- 0.214 -1.097 ----- -0.409 RESID 168 (N): 3.998 -0.482 1.669 1.243 -0.901 0.585 RESID 169 (V): -0.224 -0.138 -0.954 -1.105 -0.298 0.244 RESID 170 (N): 1.353 0.229 1.667 -0.217 0.543 0.021 RESID 171 (A): 0.111 0.253 -2.132 1.287 -1.993 0.484 RESID 172 (P): ----- -0.565 -1.002 2.106 -0.874 ----- RESID 173 (T): -0.818 0.157 -0.091 -1.243 0.942 -0.067 RESID 174 (L): -1.244 -0.008 -0.916 -0.573 2.099 0.150 RESID 175 (Q): -3.208 0.539 -0.050 -1.461 2.713 0.233 RESID 176 (M): -1.443 0.075 -0.249 0.521 1.406 -0.552 RESID 177 (Q): -2.220 0.363 -0.114 -0.534 0.770 0.083 RESID 178 (L): -3.795 -0.141 -1.058 -0.164 1.629 -0.191 RESID 179 (M): 1.892 0.065 0.948 -0.332 3.280 1.322 RESID 180 (L): 0.182 0.334 0.736 -0.180 2.008 -0.079 RESID 181 (V): 3.721 -0.437 -0.091 2.180 -0.239 -0.663 RESID 182 (Q): -1.000 -0.060 -0.811 1.278 0.467 0.259 RESID 183 (T): -6.217 0.036 0.268 -1.558 -0.264 -0.904 RESID 184 (G): -0.559 ----- -0.028 0.761 ----- -0.146 RESID 185 (E): -0.033 -0.343 0.152 1.488 -0.335 -0.152 RESID 186 (I): 0.366 0.107 0.276 -0.346 -0.915 0.126 RESID 187 (I): -0.655 0.069 0.908 -1.185 -0.392 -0.258 RESID 188 (W): 0.151 -0.500 -1.055 2.337 -1.748 -0.165 RESID 189 (S): 4.135 0.676 -0.355 0.370 -0.381 -0.567 RESID 190 (G): 2.346 ----- -0.565 -0.192 ----- -0.425 RESID 191 (K): 1.398 -0.014 0.785 -0.189 0.212 -0.021 RESID 192 (G): 3.834 ----- -1.462 -0.226 ----- 0.420 RESID 193 (A): -4.186 -0.332 -0.708 0.339 0.716 -0.158 RESID 194 (V): 0.694 -0.074 1.020 1.393 -1.491 -0.462 RESID 195 (S): 5.112 0.275 1.317 0.416 0.356 1.325 RESID 196 (Q): 1.597 0.411 0.515 1.118 0.895 0.289 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 164 Average Difference: -0.303 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 186 Average Difference: 0.010 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 176 Average Difference: -0.073 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 177 Average Difference: -0.121 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 161 Average Difference: -0.023 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 164 Average Difference: -0.006 +/- 0.440 ppm