REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 7dfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.082 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 I N 1.396 122.036 120.570 0.117 0.000 2.525 2 I HA 0.681 4.850 4.170 -0.001 0.000 0.301 2 I C -0.467 175.748 176.117 0.163 0.000 0.992 2 I CA -0.804 60.578 61.300 0.136 0.000 1.162 2 I CB 2.181 40.301 38.000 0.201 0.000 1.332 2 I HN 0.755 nan 8.210 nan 0.000 0.458 3 S N 5.224 121.009 115.700 0.142 0.000 2.547 3 S HA 0.585 5.054 4.470 -0.001 0.000 0.281 3 S C -0.841 173.855 174.600 0.160 0.000 1.118 3 S CA -0.545 57.770 58.200 0.191 0.000 0.947 3 S CB 1.909 65.273 63.200 0.274 0.000 1.053 3 S HN 0.198 nan 8.310 nan 0.000 0.482 4 L N 2.811 124.154 121.223 0.199 0.000 2.343 4 L HA 0.597 4.937 4.340 -0.001 0.000 0.275 4 L C -0.225 176.772 176.870 0.210 0.000 1.056 4 L CA -0.295 54.684 54.840 0.230 0.000 0.804 4 L CB 0.922 43.128 42.059 0.244 0.000 1.203 4 L HN 0.637 nan 8.230 nan 0.000 0.440 5 I N 2.214 122.926 120.570 0.236 0.000 2.500 5 I HA 0.702 4.872 4.170 -0.001 0.000 0.286 5 I C -0.988 175.287 176.117 0.264 0.000 1.063 5 I CA -0.195 61.218 61.300 0.189 0.000 1.062 5 I CB 1.487 39.488 38.000 0.002 0.000 1.223 5 I HN 0.740 nan 8.210 nan 0.000 0.435 6 A N 5.381 128.242 122.820 0.068 0.000 2.594 6 A HA 0.917 5.237 4.320 -0.001 0.000 0.291 6 A C -1.543 176.018 177.584 -0.038 0.000 1.105 6 A CA -0.559 51.489 52.037 0.019 0.000 0.694 6 A CB 1.862 20.654 19.000 -0.346 0.000 1.291 6 A HN 0.761 nan 8.150 nan 0.000 0.410 7 A N 0.859 123.706 122.820 0.045 0.000 2.293 7 A HA 0.655 4.975 4.320 -0.001 0.000 0.312 7 A C -1.272 176.287 177.584 -0.042 0.000 1.309 7 A CA -0.248 51.788 52.037 -0.002 0.000 0.839 7 A CB -0.083 18.994 19.000 0.128 0.000 1.155 7 A HN 0.710 nan 8.150 nan 0.000 0.501 8 L N 2.148 123.242 121.223 -0.216 0.000 2.307 8 L HA 0.701 5.041 4.340 -0.001 0.000 0.284 8 L C 0.899 177.623 176.870 -0.243 0.000 1.023 8 L CA 0.271 55.027 54.840 -0.139 0.000 0.810 8 L CB 1.383 43.358 42.059 -0.140 0.000 1.231 8 L HN 0.794 nan 8.230 nan 0.000 0.423 9 A N 3.060 125.752 122.820 -0.213 0.000 2.445 9 A HA 0.626 4.945 4.320 -0.001 0.000 0.270 9 A C -0.177 177.372 177.584 -0.059 0.000 1.495 9 A CA -0.455 51.446 52.037 -0.227 0.000 0.840 9 A CB 0.194 19.132 19.000 -0.103 0.000 1.472 9 A HN 0.367 nan 8.150 nan 0.000 0.541 10 V N 1.574 121.467 119.914 -0.035 0.000 2.555 10 V HA 0.298 4.418 4.120 -0.001 0.000 0.286 10 V C 0.570 176.706 176.094 0.069 0.000 1.044 10 V CA 1.537 63.845 62.300 0.012 0.000 1.026 10 V CB 0.690 32.510 31.823 -0.004 0.000 0.981 10 V HN 1.003 nan 8.190 nan 0.000 0.480 11 D N 4.081 124.535 120.400 0.090 0.000 3.132 11 D HA -0.168 4.472 4.640 -0.001 0.000 0.211 11 D C 0.875 177.309 176.300 0.224 0.000 1.071 11 D CA 0.682 54.769 54.000 0.145 0.000 0.948 11 D CB -0.606 40.285 40.800 0.152 0.000 1.079 11 D HN 0.871 nan 8.370 nan 0.000 0.437 12 R N -1.654 118.957 120.500 0.184 0.000 3.875 12 R HA -0.193 4.147 4.340 -0.001 0.000 0.321 12 R C -0.044 176.385 176.300 0.216 0.000 1.196 12 R CA 0.987 57.227 56.100 0.233 0.000 0.868 12 R CB -2.359 28.126 30.300 0.307 0.000 1.333 12 R HN 0.201 nan 8.270 nan 0.000 0.522 13 V N 2.479 122.462 119.914 0.115 0.000 2.446 13 V HA -0.005 4.114 4.120 -0.001 0.000 0.276 13 V C 1.858 178.041 176.094 0.149 0.000 1.030 13 V CA 1.056 63.336 62.300 -0.034 0.000 1.033 13 V CB 0.733 32.559 31.823 0.005 0.000 0.993 13 V HN 0.359 nan 8.190 nan 0.000 0.477 14 I N 2.333 122.960 120.570 0.095 0.000 4.139 14 I HA 0.725 4.894 4.170 -0.001 0.000 0.335 14 I C 0.690 176.841 176.117 0.056 0.000 1.327 14 I CA 0.273 61.716 61.300 0.239 0.000 1.112 14 I CB 0.584 38.775 38.000 0.318 0.000 1.058 14 I HN 0.638 nan 8.210 nan 0.000 0.396 15 G N 1.081 109.847 108.800 -0.057 0.000 2.328 15 G HA2 0.487 4.446 3.960 -0.001 0.000 0.295 15 G HA3 0.487 4.446 3.960 -0.001 0.000 0.295 15 G C -1.866 172.969 174.900 -0.109 0.000 1.413 15 G CA -0.563 44.444 45.100 -0.156 0.000 0.817 15 G HN 0.100 nan 8.290 nan 0.000 0.546 16 M N -0.356 119.172 119.600 -0.120 0.000 2.704 16 M HA 0.760 5.240 4.480 -0.001 0.000 0.284 16 M C 0.991 177.243 176.300 -0.080 0.000 1.275 16 M CA 1.442 56.697 55.300 -0.075 0.000 0.811 16 M CB 1.121 33.685 32.600 -0.059 0.000 1.741 16 M HN 2.457 nan 8.290 nan 0.000 0.458 17 E N 0.964 121.132 120.200 -0.054 0.000 3.551 17 E HA -0.361 3.989 4.350 -0.001 0.000 0.403 17 E C 0.009 176.572 176.600 -0.062 0.000 1.596 17 E CA 2.148 58.518 56.400 -0.050 0.000 1.713 17 E CB -1.809 27.858 29.700 -0.054 0.000 1.618 17 E HN 0.917 nan 8.360 nan 0.000 0.429 18 N N 1.095 119.756 118.700 -0.065 0.000 2.598 18 N HA 0.511 5.251 4.740 -0.001 0.000 0.309 18 N C -0.509 174.936 175.510 -0.107 0.000 1.645 18 N CA 0.561 53.572 53.050 -0.066 0.000 0.936 18 N CB 0.047 38.521 38.487 -0.020 0.000 1.323 18 N HN 0.999 nan 8.380 nan 0.000 0.497 19 A N 0.684 123.418 122.820 -0.143 0.000 2.485 19 A HA 0.682 5.002 4.320 -0.001 0.000 0.292 19 A C -0.835 176.553 177.584 -0.326 0.000 1.147 19 A CA -0.596 51.315 52.037 -0.209 0.000 0.750 19 A CB 1.442 20.336 19.000 -0.177 0.000 1.331 19 A HN 0.301 nan 8.150 nan 0.000 0.419 20 M N 1.978 121.289 119.600 -0.483 0.000 2.066 20 M HA 0.292 4.771 4.480 -0.001 0.000 0.340 20 M C -1.938 173.865 176.300 -0.830 0.000 1.053 20 M CA -1.650 53.079 55.300 -0.951 0.000 0.983 20 M CB 1.684 33.518 32.600 -1.278 0.000 1.520 20 M HN 0.397 nan 8.290 nan 0.000 0.428 21 P HA -0.052 nan 4.420 nan 0.000 0.274 21 P C -1.461 175.907 177.300 0.113 0.000 1.370 21 P CA 0.785 63.790 63.100 -0.158 0.000 0.760 21 P CB -0.752 30.957 31.700 0.015 0.000 1.308 22 W N -2.587 118.728 121.300 0.025 0.000 3.025 22 W HA 0.575 5.234 4.660 -0.001 0.000 0.343 22 W C -1.414 175.117 176.519 0.020 0.000 1.246 22 W CA -0.946 56.439 57.345 0.066 0.000 1.178 22 W CB 0.269 29.775 29.460 0.077 0.000 1.463 22 W HN -0.398 nan 8.180 nan 0.000 0.578 23 N N 1.751 120.662 118.700 0.352 0.000 2.549 23 N HA 0.389 5.129 4.740 -0.001 0.000 0.281 23 N C -1.731 173.891 175.510 0.186 0.000 1.084 23 N CA -0.339 52.825 53.050 0.189 0.000 0.862 23 N CB 1.172 39.707 38.487 0.081 0.000 1.333 23 N HN 0.685 nan 8.380 nan 0.000 0.523 24 L N 4.964 126.295 121.223 0.179 0.000 2.502 24 L HA 0.354 4.693 4.340 -0.001 0.000 0.249 24 L C -1.555 175.323 176.870 0.013 0.000 1.446 24 L CA -1.425 53.446 54.840 0.051 0.000 0.887 24 L CB 1.614 43.640 42.059 -0.055 0.000 1.126 24 L HN 0.185 nan 8.230 nan 0.000 0.509 25 P HA -0.272 nan 4.420 nan 0.000 0.218 25 P C 1.444 178.763 177.300 0.031 0.000 1.150 25 P CA 1.679 64.794 63.100 0.026 0.000 0.841 25 P CB 0.403 32.117 31.700 0.024 0.000 0.784 26 A N -0.819 122.002 122.820 0.002 0.000 2.067 26 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 26 A C 2.122 179.752 177.584 0.076 0.000 1.156 26 A CA 1.591 53.649 52.037 0.035 0.000 0.683 26 A CB -1.174 17.845 19.000 0.032 0.000 0.808 26 A HN 0.154 nan 8.150 nan 0.000 0.455 27 D N 0.152 120.528 120.400 -0.039 0.000 2.103 27 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 27 D C 1.803 178.265 176.300 0.270 0.000 0.978 27 D CA 1.070 55.137 54.000 0.112 0.000 0.829 27 D CB -0.205 40.570 40.800 -0.041 0.000 0.981 27 D HN 0.368 nan 8.370 nan 0.000 0.464 28 L N 0.090 121.411 121.223 0.165 0.000 2.127 28 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 28 L C 2.549 179.553 176.870 0.224 0.000 1.089 28 L CA 1.129 56.065 54.840 0.160 0.000 0.757 28 L CB -0.583 41.503 42.059 0.046 0.000 0.899 28 L HN 0.111 nan 8.230 nan 0.000 0.434 29 A N -0.150 122.774 122.820 0.173 0.000 1.930 29 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 29 A C 2.147 179.813 177.584 0.137 0.000 1.175 29 A CA 1.323 53.442 52.037 0.137 0.000 0.627 29 A CB -0.814 18.261 19.000 0.125 0.000 0.815 29 A HN 0.724 nan 8.150 nan 0.000 0.443 30 W N -0.032 121.241 121.300 -0.045 0.000 2.409 30 W HA -0.163 4.497 4.660 0.000 0.000 0.299 30 W C 1.780 178.198 176.519 -0.168 0.000 1.203 30 W CA 1.388 58.600 57.345 -0.221 0.000 1.298 30 W CB -0.753 28.345 29.460 -0.604 0.000 1.127 30 W HN 0.372 nan 8.180 nan 0.000 0.528 31 F N 2.942 122.805 119.950 -0.145 0.000 2.025 31 F HA -0.248 4.279 4.527 -0.001 0.000 0.297 31 F C 2.748 178.357 175.800 -0.318 0.000 1.132 31 F CA 3.502 61.343 58.000 -0.265 0.000 1.191 31 F CB -1.010 37.959 39.000 -0.052 0.000 0.963 31 F HN -0.122 nan 8.300 nan 0.000 0.481 32 K N 0.603 120.951 120.400 -0.087 0.000 2.089 32 K HA -0.318 4.002 4.320 -0.001 0.000 0.210 32 K C 2.429 178.835 176.600 -0.322 0.000 1.048 32 K CA 2.198 58.379 56.287 -0.176 0.000 0.926 32 K CB -0.501 32.033 32.500 0.056 0.000 0.714 32 K HN 0.500 nan 8.250 nan 0.000 0.448 33 R N 0.091 120.414 120.500 -0.295 0.000 2.148 33 R HA -0.053 4.286 4.340 -0.001 0.000 0.227 33 R C 1.583 177.609 176.300 -0.457 0.000 1.103 33 R CA 1.659 57.579 56.100 -0.300 0.000 0.983 33 R CB -0.208 29.975 30.300 -0.196 0.000 0.874 33 R HN 0.293 nan 8.270 nan 0.000 0.451 34 N N -0.143 118.134 118.700 -0.706 0.000 2.376 34 N HA -0.078 4.661 4.740 -0.001 0.000 0.177 34 N C 1.426 176.491 175.510 -0.741 0.000 1.024 34 N CA 1.757 54.298 53.050 -0.848 0.000 0.893 34 N CB 0.326 38.037 38.487 -1.293 0.000 0.980 34 N HN 0.505 nan 8.380 nan 0.000 0.439 35 T N -1.245 112.871 114.554 -0.730 0.000 3.021 35 T HA 0.093 4.442 4.350 -0.001 0.000 0.245 35 T C 1.019 175.484 174.700 -0.392 0.000 1.028 35 T CA -0.372 61.365 62.100 -0.605 0.000 1.139 35 T CB -0.366 68.018 68.868 -0.806 0.000 0.884 35 T HN -0.071 nan 8.240 nan 0.000 0.457 36 L N 3.357 124.375 121.223 -0.341 0.000 2.811 36 L HA -0.016 4.324 4.340 -0.001 0.000 0.304 36 L C -0.146 176.616 176.870 -0.180 0.000 1.227 36 L CA 1.342 56.053 54.840 -0.216 0.000 0.880 36 L CB -0.629 41.322 42.059 -0.181 0.000 1.169 36 L HN 0.458 nan 8.230 nan 0.000 0.498 37 D N 1.905 122.224 120.400 -0.135 0.000 2.870 37 D HA -0.210 4.430 4.640 -0.001 0.000 0.228 37 D C -0.416 175.814 176.300 -0.116 0.000 1.147 37 D CA 1.218 55.153 54.000 -0.108 0.000 0.757 37 D CB -0.792 39.953 40.800 -0.092 0.000 1.091 37 D HN 0.668 nan 8.370 nan 0.000 0.429 38 K N -0.657 119.660 120.400 -0.139 0.000 2.508 38 K HA 0.546 4.866 4.320 -0.001 0.000 0.260 38 K C -2.834 173.688 176.600 -0.131 0.000 0.949 38 K CA -1.771 54.434 56.287 -0.137 0.000 0.834 38 K CB 2.569 34.963 32.500 -0.177 0.000 1.365 38 K HN -0.249 nan 8.250 nan 0.000 0.437 39 P HA 0.050 nan 4.420 nan 0.000 0.276 39 P C -0.910 176.316 177.300 -0.124 0.000 1.230 39 P CA -0.564 62.474 63.100 -0.102 0.000 0.776 39 P CB 0.745 32.397 31.700 -0.080 0.000 0.888 40 V N 2.294 122.138 119.914 -0.118 0.000 2.444 40 V HA 0.554 4.673 4.120 -0.001 0.000 0.294 40 V C -0.491 175.529 176.094 -0.124 0.000 1.022 40 V CA -0.821 61.407 62.300 -0.120 0.000 0.850 40 V CB 1.171 32.942 31.823 -0.087 0.000 0.992 40 V HN 0.282 nan 8.190 nan 0.000 0.426 41 I N 6.910 127.377 120.570 -0.172 0.000 2.331 41 I HA 0.551 4.721 4.170 -0.001 0.000 0.292 41 I C 0.302 176.300 176.117 -0.198 0.000 0.998 41 I CA -0.170 61.003 61.300 -0.211 0.000 1.267 41 I CB 1.397 39.182 38.000 -0.358 0.000 1.386 41 I HN 0.684 nan 8.210 nan 0.000 0.476 42 M N 4.517 124.031 119.600 -0.143 0.000 2.777 42 M HA 0.789 5.269 4.480 -0.001 0.000 0.288 42 M C -0.028 176.233 176.300 -0.066 0.000 1.181 42 M CA -0.791 54.448 55.300 -0.101 0.000 0.758 42 M CB 1.854 34.440 32.600 -0.023 0.000 1.757 42 M HN 0.502 nan 8.290 nan 0.000 0.453 43 G N -0.603 108.188 108.800 -0.015 0.000 2.574 43 G HA2 0.455 4.415 3.960 -0.001 0.000 0.299 43 G HA3 0.455 4.415 3.960 -0.001 0.000 0.299 43 G C -0.009 174.924 174.900 0.055 0.000 1.298 43 G CA -0.608 44.509 45.100 0.028 0.000 0.952 43 G HN 0.820 nan 8.290 nan 0.000 0.477 44 R N -0.090 120.413 120.500 0.005 0.000 2.133 44 R HA -0.249 4.090 4.340 -0.001 0.000 0.245 44 R C 1.930 178.242 176.300 0.020 0.000 1.137 44 R CA 2.707 58.821 56.100 0.024 0.000 0.947 44 R CB -0.718 29.567 30.300 -0.026 0.000 0.865 44 R HN 0.791 nan 8.270 nan 0.000 0.437 45 H N -0.434 118.714 119.070 0.131 0.000 2.357 45 H HA 0.005 4.561 4.556 -0.001 0.000 0.301 45 H C 2.213 177.562 175.328 0.036 0.000 1.082 45 H CA 1.912 58.007 56.048 0.079 0.000 1.342 45 H CB -0.663 29.123 29.762 0.039 0.000 1.389 45 H HN 0.290 nan 8.280 nan 0.000 0.511 46 T N 1.569 116.210 114.554 0.146 0.000 2.652 46 T HA -0.259 4.091 4.350 -0.001 0.000 0.267 46 T C 1.782 176.485 174.700 0.004 0.000 1.039 46 T CA 1.351 63.473 62.100 0.037 0.000 1.153 46 T CB -0.576 68.284 68.868 -0.015 0.000 0.863 46 T HN 0.604 nan 8.240 nan 0.000 0.428 47 W N 2.627 123.887 121.300 -0.067 0.000 2.305 47 W HA -0.272 4.389 4.660 0.001 0.000 0.308 47 W C 2.253 178.747 176.519 -0.042 0.000 1.226 47 W CA 2.317 59.610 57.345 -0.087 0.000 1.253 47 W CB -0.689 28.683 29.460 -0.147 0.000 1.146 47 W HN 0.480 nan 8.180 nan 0.000 0.507 48 E N 1.037 121.105 120.200 -0.221 0.000 2.110 48 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 48 E C 2.039 178.452 176.600 -0.311 0.000 0.988 48 E CA 2.576 58.811 56.400 -0.275 0.000 0.804 48 E CB -1.251 28.457 29.700 0.013 0.000 0.745 48 E HN 0.539 nan 8.360 nan 0.000 0.458 49 S N 0.346 115.918 115.700 -0.213 0.000 2.368 49 S HA -0.074 4.396 4.470 -0.001 0.000 0.224 49 S C 2.248 176.683 174.600 -0.276 0.000 1.029 49 S CA 1.214 59.293 58.200 -0.201 0.000 0.988 49 S CB -0.491 62.619 63.200 -0.150 0.000 0.838 49 S HN 0.549 nan 8.310 nan 0.000 0.462 50 I N 2.024 122.391 120.570 -0.338 0.000 2.099 50 I HA 0.010 4.180 4.170 -0.001 0.000 0.239 50 I C 2.396 178.258 176.117 -0.424 0.000 1.066 50 I CA 1.454 62.545 61.300 -0.348 0.000 1.324 50 I CB -1.120 36.705 38.000 -0.292 0.000 1.037 50 I HN 0.584 nan 8.210 nan 0.000 0.401 51 G N 0.761 109.128 108.800 -0.723 0.000 2.157 51 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.239 51 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.239 51 G C 0.290 174.868 174.900 -0.536 0.000 0.982 51 G CA 0.236 44.960 45.100 -0.628 0.000 0.650 51 G HN 0.621 nan 8.290 nan 0.000 0.527 52 R N -1.877 118.272 120.500 -0.586 0.000 2.833 52 R HA 0.655 4.995 4.340 -0.001 0.000 0.259 52 R C -3.216 173.067 176.300 -0.028 0.000 1.047 52 R CA -0.477 55.516 56.100 -0.179 0.000 0.916 52 R CB -0.441 29.803 30.300 -0.092 0.000 1.259 52 R HN 0.459 nan 8.270 nan 0.000 0.482 53 P HA 0.176 nan 4.420 nan 0.000 0.270 53 P C -0.345 177.010 177.300 0.091 0.000 1.221 53 P CA -0.399 62.831 63.100 0.216 0.000 0.788 53 P CB 0.536 32.334 31.700 0.164 0.000 0.904 54 L N 2.523 123.794 121.223 0.080 0.000 2.262 54 L HA 0.332 4.671 4.340 -0.001 0.000 0.288 54 L C -2.033 174.852 176.870 0.025 0.000 1.035 54 L CA -2.278 52.594 54.840 0.052 0.000 0.820 54 L CB 1.064 43.170 42.059 0.078 0.000 1.204 54 L HN 0.184 nan 8.230 nan 0.000 0.424 55 P HA -0.004 nan 4.420 nan 0.000 0.266 55 P C 0.854 178.144 177.300 -0.018 0.000 1.193 55 P CA 0.466 63.566 63.100 0.000 0.000 0.770 55 P CB 0.609 32.309 31.700 0.000 0.000 0.836 56 G N 1.073 109.857 108.800 -0.027 0.000 2.187 56 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.261 56 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.261 56 G C 0.032 174.895 174.900 -0.062 0.000 1.000 56 G CA 0.217 45.290 45.100 -0.045 0.000 0.718 56 G HN 0.647 nan 8.290 nan 0.000 0.519 57 R N -1.256 119.212 120.500 -0.054 0.000 2.707 57 R HA 0.545 4.884 4.340 -0.001 0.000 0.272 57 R C -0.428 175.838 176.300 -0.058 0.000 1.011 57 R CA -0.993 55.064 56.100 -0.071 0.000 0.893 57 R CB 1.384 31.629 30.300 -0.092 0.000 1.233 57 R HN 0.112 nan 8.270 nan 0.000 0.464 58 K N 1.943 122.302 120.400 -0.068 0.000 2.273 58 K HA 0.192 4.511 4.320 -0.001 0.000 0.287 58 K C -0.886 175.662 176.600 -0.087 0.000 1.089 58 K CA -0.115 56.129 56.287 -0.071 0.000 0.909 58 K CB 0.270 32.729 32.500 -0.068 0.000 1.123 58 K HN 0.515 nan 8.250 nan 0.000 0.473 59 N N 6.353 124.996 118.700 -0.094 0.000 2.406 59 N HA 0.186 4.926 4.740 -0.001 0.000 0.251 59 N C -0.650 174.723 175.510 -0.228 0.000 1.069 59 N CA -0.322 52.656 53.050 -0.119 0.000 0.947 59 N CB 0.947 39.398 38.487 -0.059 0.000 1.111 59 N HN 0.343 nan 8.380 nan 0.000 0.497 60 I N 3.700 124.134 120.570 -0.226 0.000 2.378 60 I HA 0.392 4.562 4.170 -0.001 0.000 0.291 60 I C -0.330 175.592 176.117 -0.325 0.000 0.992 60 I CA -0.948 60.188 61.300 -0.273 0.000 1.154 60 I CB 1.280 39.187 38.000 -0.155 0.000 1.315 60 I HN 0.263 nan 8.210 nan 0.000 0.448 61 I N 6.248 126.515 120.570 -0.506 0.000 2.607 61 I HA 0.447 4.616 4.170 -0.001 0.000 0.305 61 I C -0.254 175.759 176.117 -0.174 0.000 0.995 61 I CA -1.208 59.795 61.300 -0.496 0.000 1.148 61 I CB 1.715 39.012 38.000 -1.173 0.000 1.323 61 I HN 0.351 nan 8.210 nan 0.000 0.461 62 L N 3.091 124.284 121.223 -0.050 0.000 2.319 62 L HA 0.520 4.860 4.340 -0.001 0.000 0.281 62 L C -0.286 176.643 176.870 0.099 0.000 1.005 62 L CA 0.068 54.940 54.840 0.054 0.000 0.828 62 L CB 1.255 43.357 42.059 0.072 0.000 1.227 62 L HN 0.755 nan 8.230 nan 0.000 0.415 63 S N 0.459 116.244 115.700 0.141 0.000 2.536 63 S HA 0.377 4.846 4.470 -0.001 0.000 0.271 63 S C 0.716 175.360 174.600 0.073 0.000 1.134 63 S CA -0.178 58.097 58.200 0.124 0.000 0.897 63 S CB 1.798 65.112 63.200 0.189 0.000 1.094 63 S HN 0.676 nan 8.310 nan 0.000 0.473 64 S N 2.856 118.579 115.700 0.039 0.000 2.425 64 S HA 0.139 4.608 4.470 -0.001 0.000 0.225 64 S C 0.716 175.316 174.600 -0.001 0.000 1.024 64 S CA 0.067 58.282 58.200 0.024 0.000 0.951 64 S CB -0.244 62.969 63.200 0.021 0.000 0.796 64 S HN 0.730 nan 8.310 nan 0.000 0.498 65 Q N 2.082 121.870 119.800 -0.020 0.000 2.318 65 Q HA 0.376 4.715 4.340 -0.001 0.000 0.222 65 Q C -2.514 173.405 176.000 -0.135 0.000 1.003 65 Q CA -2.282 53.480 55.803 -0.068 0.000 0.936 65 Q CB 0.106 28.798 28.738 -0.077 0.000 1.204 65 Q HN 0.259 nan 8.270 nan 0.000 0.524 66 P HA 0.045 nan 4.420 nan 0.000 0.276 66 P C -0.486 176.431 177.300 -0.638 0.000 1.230 66 P CA -0.093 62.818 63.100 -0.314 0.000 0.776 66 P CB 0.582 32.142 31.700 -0.234 0.000 0.888 67 G N 1.500 109.703 108.800 -0.996 0.000 2.491 67 G HA2 0.348 4.308 3.960 -0.001 0.000 0.242 67 G HA3 0.348 4.308 3.960 -0.001 0.000 0.242 67 G C 0.500 174.594 174.900 -1.344 0.000 1.266 67 G CA -0.274 43.412 45.100 -2.357 0.000 0.844 67 G HN 0.584 nan 8.290 nan 0.000 0.571 68 T N -1.650 112.194 114.554 -1.184 0.000 3.415 68 T HA 0.368 4.718 4.350 -0.001 0.000 0.282 68 T C -0.413 174.275 174.700 -0.020 0.000 1.007 68 T CA -0.514 61.364 62.100 -0.370 0.000 0.958 68 T CB 0.307 69.055 68.868 -0.200 0.000 1.171 68 T HN 0.486 nan 8.240 nan 0.000 0.500 69 D N 0.271 120.723 120.400 0.086 0.000 2.726 69 D HA 0.111 4.750 4.640 -0.001 0.000 0.203 69 D C -0.687 175.766 176.300 0.254 0.000 1.297 69 D CA -0.289 53.854 54.000 0.238 0.000 0.863 69 D CB 1.959 42.959 40.800 0.333 0.000 1.669 69 D HN -0.065 nan 8.370 nan 0.000 0.561 70 D N 2.157 122.638 120.400 0.135 0.000 2.347 70 D HA 0.008 4.648 4.640 -0.001 0.000 0.215 70 D C 1.655 178.007 176.300 0.086 0.000 0.976 70 D CA 0.321 54.385 54.000 0.108 0.000 0.884 70 D CB 0.505 41.339 40.800 0.056 0.000 0.915 70 D HN 0.382 nan 8.370 nan 0.000 0.526 71 R N 0.392 120.942 120.500 0.083 0.000 2.148 71 R HA -0.028 4.311 4.340 -0.001 0.000 0.227 71 R C 1.135 177.424 176.300 -0.019 0.000 1.103 71 R CA 0.522 56.649 56.100 0.046 0.000 0.983 71 R CB 0.163 30.512 30.300 0.082 0.000 0.874 71 R HN 0.112 nan 8.270 nan 0.000 0.451 72 V N -2.629 117.228 119.914 -0.095 0.000 2.919 72 V HA 0.402 4.521 4.120 -0.001 0.000 0.316 72 V C -0.093 175.822 176.094 -0.298 0.000 1.077 72 V CA -1.024 61.100 62.300 -0.294 0.000 0.977 72 V CB 2.062 33.499 31.823 -0.644 0.000 1.039 72 V HN -0.139 nan 8.190 nan 0.000 0.441 73 T N 3.556 117.925 114.554 -0.308 0.000 2.752 73 T HA 0.308 4.658 4.350 -0.001 0.000 0.295 73 T C -0.629 173.874 174.700 -0.329 0.000 0.923 73 T CA 0.466 62.444 62.100 -0.204 0.000 1.112 73 T CB -0.296 68.488 68.868 -0.139 0.000 0.884 73 T HN 0.677 nan 8.240 nan 0.000 0.525 74 W N 2.950 124.168 121.300 -0.136 0.000 2.375 74 W HA 0.592 5.250 4.660 -0.002 0.000 0.336 74 W C 0.024 176.492 176.519 -0.085 0.000 1.160 74 W CA -0.665 56.598 57.345 -0.137 0.000 1.266 74 W CB 0.899 30.266 29.460 -0.155 0.000 1.195 74 W HN 0.529 nan 8.180 nan 0.000 0.599 75 V N -0.295 119.717 119.914 0.163 0.000 3.048 75 V HA 0.505 4.625 4.120 -0.001 0.000 0.303 75 V C -0.285 175.868 176.094 0.098 0.000 1.214 75 V CA -1.395 60.962 62.300 0.095 0.000 0.984 75 V CB 2.421 34.276 31.823 0.054 0.000 1.054 75 V HN 0.734 nan 8.190 nan 0.000 0.430 76 K N 1.923 122.366 120.400 0.070 0.000 2.374 76 K HA 0.395 4.715 4.320 -0.001 0.000 0.202 76 K C 0.350 176.978 176.600 0.048 0.000 1.040 76 K CA 0.748 57.068 56.287 0.056 0.000 1.085 76 K CB 1.067 33.588 32.500 0.036 0.000 0.873 76 K HN 1.019 nan 8.250 nan 0.000 0.539 77 S N -1.433 114.298 115.700 0.052 0.000 2.550 77 S HA 0.214 4.683 4.470 -0.001 0.000 0.270 77 S C 0.936 175.572 174.600 0.061 0.000 1.145 77 S CA -0.863 57.362 58.200 0.042 0.000 0.852 77 S CB 1.694 64.908 63.200 0.022 0.000 1.119 77 S HN -0.200 nan 8.310 nan 0.000 0.465 78 V N 1.619 121.555 119.914 0.036 0.000 2.282 78 V HA -0.174 3.946 4.120 -0.001 0.000 0.249 78 V C 2.176 178.303 176.094 0.055 0.000 1.057 78 V CA 2.434 64.752 62.300 0.030 0.000 1.032 78 V CB -0.821 30.878 31.823 -0.207 0.000 0.645 78 V HN 0.926 nan 8.190 nan 0.000 0.447 79 D N -0.673 119.734 120.400 0.012 0.000 2.144 79 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 79 D C 2.217 178.541 176.300 0.040 0.000 0.984 79 D CA 1.012 55.023 54.000 0.019 0.000 0.834 79 D CB -0.099 40.702 40.800 0.001 0.000 0.955 79 D HN 0.541 nan 8.370 nan 0.000 0.465 80 E N 0.709 120.935 120.200 0.042 0.000 2.012 80 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 80 E C 2.129 178.761 176.600 0.053 0.000 1.007 80 E CA 0.978 57.403 56.400 0.042 0.000 0.816 80 E CB -0.097 29.629 29.700 0.043 0.000 0.762 80 E HN 0.131 nan 8.360 nan 0.000 0.451 81 A N 1.941 124.808 122.820 0.079 0.000 1.894 81 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 81 A C 2.163 179.804 177.584 0.096 0.000 1.237 81 A CA 2.206 54.303 52.037 0.100 0.000 0.660 81 A CB -1.121 18.011 19.000 0.220 0.000 0.835 81 A HN 0.303 nan 8.150 nan 0.000 0.461 82 I N -0.753 119.900 120.570 0.138 0.000 2.454 82 I HA -0.248 3.922 4.170 -0.001 0.000 0.254 82 I C 2.829 178.983 176.117 0.063 0.000 1.156 82 I CA 1.236 62.609 61.300 0.121 0.000 1.433 82 I CB -0.962 37.113 38.000 0.125 0.000 1.082 82 I HN 0.435 nan 8.210 nan 0.000 0.432 83 A N 1.292 124.142 122.820 0.050 0.000 1.855 83 A HA 0.043 4.363 4.320 -0.001 0.000 0.213 83 A C 2.545 180.140 177.584 0.018 0.000 1.195 83 A CA 1.287 53.342 52.037 0.029 0.000 0.610 83 A CB -0.762 18.253 19.000 0.025 0.000 0.837 83 A HN 0.375 nan 8.150 nan 0.000 0.444 84 A N -1.086 121.744 122.820 0.016 0.000 2.245 84 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 84 A C 2.001 179.578 177.584 -0.011 0.000 1.171 84 A CA 1.681 53.718 52.037 -0.000 0.000 0.688 84 A CB -1.112 17.883 19.000 -0.009 0.000 0.781 84 A HN 0.635 nan 8.150 nan 0.000 0.479 85 C N -2.568 116.729 119.300 -0.005 0.000 2.541 85 C HA 0.531 4.991 4.460 -0.001 0.000 0.284 85 C C 1.917 176.900 174.990 -0.011 0.000 1.341 85 C CA 0.349 59.358 59.018 -0.015 0.000 1.732 85 C CB -0.995 26.737 27.740 -0.013 0.000 2.126 85 C HN 1.148 nan 8.230 nan 0.000 0.505 86 G N 0.343 109.142 108.800 -0.001 0.000 2.466 86 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 86 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 86 G C -1.311 173.590 174.900 0.001 0.000 1.237 86 G CA 0.062 45.162 45.100 -0.001 0.000 0.954 86 G HN 0.321 nan 8.290 nan 0.000 0.580 87 D N 1.160 121.559 120.400 -0.002 0.000 2.494 87 D HA 0.492 5.131 4.640 -0.001 0.000 0.217 87 D C 0.525 176.821 176.300 -0.006 0.000 1.153 87 D CA 0.704 54.704 54.000 -0.001 0.000 0.954 87 D CB 0.720 41.520 40.800 -0.000 0.000 1.034 87 D HN 1.021 nan 8.370 nan 0.000 0.518 88 V N 0.933 120.844 119.914 -0.006 0.000 3.001 88 V HA 0.624 4.744 4.120 -0.001 0.000 0.314 88 V C -1.757 174.332 176.094 -0.007 0.000 1.099 88 V CA -1.555 60.737 62.300 -0.013 0.000 0.989 88 V CB 1.538 33.346 31.823 -0.024 0.000 1.040 88 V HN 0.080 nan 8.190 nan 0.000 0.434 89 P HA 0.061 nan 4.420 nan 0.000 0.215 89 P C 0.031 177.332 177.300 0.000 0.000 1.157 89 P CA 1.088 64.185 63.100 -0.005 0.000 0.863 89 P CB 0.292 31.984 31.700 -0.012 0.000 0.787 90 E N -0.456 119.735 120.200 -0.015 0.000 2.278 90 E HA 0.402 4.751 4.350 -0.001 0.000 0.272 90 E C -1.355 175.221 176.600 -0.040 0.000 0.890 90 E CA -0.660 55.733 56.400 -0.011 0.000 0.770 90 E CB 1.082 30.776 29.700 -0.009 0.000 1.212 90 E HN -0.143 nan 8.360 nan 0.000 0.415 91 I N 4.112 124.667 120.570 -0.025 0.000 2.359 91 I HA 0.284 4.454 4.170 -0.001 0.000 0.294 91 I C -0.114 175.960 176.117 -0.071 0.000 0.987 91 I CA -0.497 60.774 61.300 -0.050 0.000 1.225 91 I CB 1.344 39.334 38.000 -0.017 0.000 1.366 91 I HN 0.428 nan 8.210 nan 0.000 0.466 92 M N 6.476 126.000 119.600 -0.127 0.000 2.088 92 M HA 0.385 4.864 4.480 -0.001 0.000 0.346 92 M C -0.778 175.430 176.300 -0.153 0.000 1.111 92 M CA -0.653 54.556 55.300 -0.152 0.000 1.017 92 M CB 1.196 33.646 32.600 -0.250 0.000 1.568 92 M HN 0.145 nan 8.290 nan 0.000 0.445 93 V N 5.857 125.698 119.914 -0.123 0.000 2.364 93 V HA 0.312 4.432 4.120 -0.001 0.000 0.272 93 V C 0.950 177.055 176.094 0.019 0.000 1.036 93 V CA -0.430 61.751 62.300 -0.198 0.000 0.880 93 V CB 0.941 32.553 31.823 -0.351 0.000 0.991 93 V HN 0.867 nan 8.190 nan 0.000 0.460 94 I N 2.430 122.974 120.570 -0.043 0.000 3.805 94 I HA 0.729 4.898 4.170 -0.001 0.000 0.337 94 I C 0.849 176.836 176.117 -0.216 0.000 1.539 94 I CA 0.136 61.469 61.300 0.054 0.000 1.176 94 I CB -0.346 37.755 38.000 0.167 0.000 1.248 94 I HN 0.758 nan 8.210 nan 0.000 0.437 95 G N 0.987 109.284 108.800 -0.838 0.000 2.645 95 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.239 95 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.239 95 G C 0.272 174.872 174.900 -0.500 0.000 1.331 95 G CA -0.374 43.851 45.100 -1.459 0.000 0.890 95 G HN 0.746 nan 8.290 nan 0.000 0.572 96 G N -0.872 107.759 108.800 -0.281 0.000 2.820 96 G HA2 0.526 4.486 3.960 -0.001 0.000 0.158 96 G HA3 0.526 4.486 3.960 -0.001 0.000 0.158 96 G C 1.749 176.546 174.900 -0.172 0.000 1.715 96 G CA 1.526 46.477 45.100 -0.248 0.000 1.057 96 G HN 1.931 nan 8.290 nan 0.000 0.525 97 G N -0.279 108.573 108.800 0.088 0.000 2.701 97 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.215 97 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.215 97 G C 2.068 177.066 174.900 0.162 0.000 1.297 97 G CA 3.357 48.573 45.100 0.194 0.000 0.807 97 G HN 0.883 nan 8.290 nan 0.000 0.608 98 R N -0.338 120.232 120.500 0.116 0.000 2.134 98 R HA -0.091 4.249 4.340 -0.001 0.000 0.248 98 R C 2.794 179.180 176.300 0.143 0.000 1.143 98 R CA 2.395 58.567 56.100 0.119 0.000 0.957 98 R CB -1.508 28.863 30.300 0.119 0.000 0.867 98 R HN 0.416 nan 8.270 nan 0.000 0.441 99 V N -0.649 119.337 119.914 0.121 0.000 2.295 99 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 99 V C 2.442 178.733 176.094 0.327 0.000 1.049 99 V CA 1.722 64.144 62.300 0.202 0.000 1.024 99 V CB -0.792 31.052 31.823 0.034 0.000 0.648 99 V HN 0.622 nan 8.190 nan 0.000 0.447 100 Y N 0.774 121.171 120.300 0.161 0.000 2.070 100 Y HA -0.265 4.285 4.550 -0.001 0.000 0.280 100 Y C 2.656 178.587 175.900 0.051 0.000 1.148 100 Y CA 1.606 59.757 58.100 0.085 0.000 1.125 100 Y CB -0.935 37.506 38.460 -0.033 0.000 0.975 100 Y HN 0.311 nan 8.280 nan 0.000 0.492 101 E N -0.064 120.253 120.200 0.195 0.000 2.136 101 E HA -0.330 4.020 4.350 -0.001 0.000 0.202 101 E C 1.937 178.598 176.600 0.102 0.000 1.019 101 E CA 2.236 58.694 56.400 0.096 0.000 0.819 101 E CB -0.066 29.688 29.700 0.090 0.000 0.739 101 E HN 0.639 nan 8.360 nan 0.000 0.458 102 Q N -1.358 118.523 119.800 0.135 0.000 2.212 102 Q HA -0.035 4.304 4.340 -0.001 0.000 0.199 102 Q C 1.725 177.709 176.000 -0.026 0.000 0.950 102 Q CA 0.837 56.657 55.803 0.028 0.000 0.863 102 Q CB 0.059 28.769 28.738 -0.045 0.000 0.944 102 Q HN 0.290 nan 8.270 nan 0.000 0.465 103 F N 0.227 120.234 119.950 0.095 0.000 2.512 103 F HA -0.033 4.493 4.527 -0.002 0.000 0.296 103 F C 1.815 177.693 175.800 0.130 0.000 1.110 103 F CA -0.033 58.034 58.000 0.111 0.000 1.446 103 F CB 0.010 39.088 39.000 0.129 0.000 1.092 103 F HN 0.062 nan 8.300 nan 0.000 0.554 104 L N 2.078 123.468 121.223 0.278 0.000 1.991 104 L HA -0.187 4.153 4.340 -0.001 0.000 0.221 104 L C -0.670 176.350 176.870 0.249 0.000 1.079 104 L CA 2.486 57.472 54.840 0.244 0.000 0.778 104 L CB -2.078 40.069 42.059 0.147 0.000 0.893 104 L HN -0.063 nan 8.230 nan 0.000 0.437 105 P HA -0.199 nan 4.420 nan 0.000 0.217 105 P C 1.329 178.697 177.300 0.113 0.000 1.148 105 P CA 1.984 65.153 63.100 0.116 0.000 0.834 105 P CB -0.187 31.549 31.700 0.060 0.000 0.783 106 K N -1.956 118.523 120.400 0.132 0.000 2.400 106 K HA 0.424 4.744 4.320 -0.001 0.000 0.194 106 K C 1.301 178.016 176.600 0.192 0.000 1.033 106 K CA 0.508 56.875 56.287 0.134 0.000 1.021 106 K CB -1.135 31.437 32.500 0.120 0.000 0.808 106 K HN 0.235 nan 8.250 nan 0.000 0.505 107 A N 1.352 124.334 122.820 0.271 0.000 2.425 107 A HA 0.229 4.549 4.320 -0.001 0.000 0.242 107 A C 0.796 178.589 177.584 0.347 0.000 1.077 107 A CA -0.055 52.181 52.037 0.331 0.000 0.781 107 A CB 0.269 19.506 19.000 0.395 0.000 1.020 107 A HN 0.401 nan 8.150 nan 0.000 0.494 108 Q N -0.625 119.388 119.800 0.355 0.000 2.211 108 Q HA 0.162 4.502 4.340 -0.001 0.000 0.242 108 Q C -0.073 176.219 176.000 0.487 0.000 0.825 108 Q CA 0.289 56.270 55.803 0.297 0.000 0.951 108 Q CB 0.679 29.509 28.738 0.154 0.000 1.130 108 Q HN 0.757 nan 8.270 nan 0.000 0.496 109 K N 0.551 121.215 120.400 0.440 0.000 2.546 109 K HA 0.482 4.801 4.320 -0.001 0.000 0.264 109 K C -1.849 174.733 176.600 -0.030 0.000 0.937 109 K CA -0.453 55.960 56.287 0.210 0.000 0.833 109 K CB 1.539 34.089 32.500 0.084 0.000 1.378 109 K HN -0.057 nan 8.250 nan 0.000 0.432 110 L N 2.607 123.639 121.223 -0.318 0.000 2.354 110 L HA 0.550 4.890 4.340 -0.001 0.000 0.269 110 L C -1.281 175.411 176.870 -0.296 0.000 1.005 110 L CA -1.148 53.490 54.840 -0.337 0.000 0.819 110 L CB 1.594 43.265 42.059 -0.647 0.000 1.311 110 L HN 0.579 nan 8.230 nan 0.000 0.423 111 Y N 2.778 123.008 120.300 -0.117 0.000 2.526 111 Y HA 0.598 5.147 4.550 -0.001 0.000 0.328 111 Y C -0.550 175.368 175.900 0.031 0.000 0.995 111 Y CA -0.417 57.709 58.100 0.044 0.000 1.304 111 Y CB 1.214 39.668 38.460 -0.010 0.000 1.096 111 Y HN 0.307 nan 8.280 nan 0.000 0.499 112 L N 2.142 123.404 121.223 0.066 0.000 2.342 112 L HA 0.694 5.033 4.340 -0.001 0.000 0.271 112 L C -0.049 176.748 176.870 -0.122 0.000 1.008 112 L CA -0.830 53.887 54.840 -0.204 0.000 0.818 112 L CB 2.113 43.819 42.059 -0.588 0.000 1.296 112 L HN 0.353 nan 8.230 nan 0.000 0.427 113 T N 0.769 115.233 114.554 -0.150 0.000 2.781 113 T HA 0.313 4.662 4.350 -0.001 0.000 0.305 113 T C -0.422 174.130 174.700 -0.246 0.000 1.001 113 T CA -0.432 61.609 62.100 -0.098 0.000 0.950 113 T CB -0.304 68.567 68.868 0.004 0.000 0.955 113 T HN 0.326 nan 8.240 nan 0.000 0.471 114 H N 3.906 122.925 119.070 -0.086 0.000 2.741 114 H HA 0.236 4.792 4.556 -0.001 0.000 0.282 114 H C -0.023 175.211 175.328 -0.157 0.000 1.122 114 H CA -0.864 55.112 56.048 -0.120 0.000 1.293 114 H CB 0.452 30.172 29.762 -0.069 0.000 1.415 114 H HN 0.316 nan 8.280 nan 0.000 0.472 115 I N 1.647 122.115 120.570 -0.170 0.000 2.575 115 I HA -0.135 4.034 4.170 -0.001 0.000 0.285 115 I C 1.145 177.140 176.117 -0.203 0.000 1.085 115 I CA -0.405 60.721 61.300 -0.291 0.000 1.403 115 I CB 0.559 38.148 38.000 -0.686 0.000 1.409 115 I HN 0.440 nan 8.210 nan 0.000 0.557 116 D N 5.373 125.680 120.400 -0.154 0.000 2.522 116 D HA 0.685 5.325 4.640 -0.001 0.000 0.218 116 D C -0.394 175.783 176.300 -0.205 0.000 1.149 116 D CA -0.144 53.793 54.000 -0.105 0.000 0.981 116 D CB 0.005 40.802 40.800 -0.005 0.000 1.041 116 D HN 0.823 nan 8.370 nan 0.000 0.518 117 A N 2.589 125.248 122.820 -0.268 0.000 2.555 117 A HA 0.520 4.839 4.320 -0.001 0.000 0.297 117 A C -0.459 177.043 177.584 -0.137 0.000 1.060 117 A CA -0.742 51.111 52.037 -0.307 0.000 0.710 117 A CB 1.692 20.201 19.000 -0.819 0.000 1.282 117 A HN 0.426 nan 8.150 nan 0.000 0.399 118 E N 1.650 121.822 120.200 -0.047 0.000 2.136 118 E HA 0.392 4.742 4.350 -0.001 0.000 0.246 118 E C -0.400 176.223 176.600 0.039 0.000 1.017 118 E CA -0.252 56.152 56.400 0.007 0.000 0.883 118 E CB 1.091 30.803 29.700 0.021 0.000 1.199 118 E HN 0.708 nan 8.360 nan 0.000 0.447 119 V N 0.112 120.060 119.914 0.056 0.000 2.667 119 V HA 0.467 4.587 4.120 -0.001 0.000 0.308 119 V C -0.116 176.031 176.094 0.089 0.000 1.048 119 V CA -0.992 61.360 62.300 0.086 0.000 0.928 119 V CB 1.985 33.885 31.823 0.128 0.000 1.004 119 V HN 0.475 nan 8.190 nan 0.000 0.444 120 E N 2.388 122.636 120.200 0.080 0.000 2.301 120 E HA 0.670 5.020 4.350 -0.001 0.000 0.275 120 E C -0.075 176.567 176.600 0.070 0.000 1.030 120 E CA -0.031 56.420 56.400 0.086 0.000 0.852 120 E CB 1.358 31.102 29.700 0.074 0.000 1.060 120 E HN 1.224 nan 8.360 nan 0.000 0.401 121 G N 2.242 111.089 108.800 0.079 0.000 2.695 121 G HA2 0.234 4.193 3.960 -0.001 0.000 0.290 121 G HA3 0.234 4.193 3.960 -0.001 0.000 0.290 121 G C -0.611 174.349 174.900 0.100 0.000 1.410 121 G CA -0.283 44.828 45.100 0.018 0.000 0.844 121 G HN 0.666 nan 8.290 nan 0.000 0.478 122 D N -1.785 118.647 120.400 0.053 0.000 2.407 122 D HA 0.160 4.800 4.640 -0.001 0.000 0.208 122 D C 0.618 177.015 176.300 0.161 0.000 1.083 122 D CA 0.225 54.305 54.000 0.133 0.000 0.844 122 D CB 0.548 41.384 40.800 0.061 0.000 0.967 122 D HN 0.289 nan 8.370 nan 0.000 0.506 123 T N 0.006 114.575 114.554 0.025 0.000 2.848 123 T HA 0.413 4.763 4.350 -0.001 0.000 0.285 123 T C -0.743 173.893 174.700 -0.107 0.000 0.995 123 T CA -0.718 61.436 62.100 0.089 0.000 0.970 123 T CB 1.780 70.684 68.868 0.061 0.000 0.976 123 T HN 0.094 nan 8.240 nan 0.000 0.441 124 H N 0.877 120.044 119.070 0.161 0.000 2.731 124 H HA 0.448 5.004 4.556 -0.001 0.000 0.368 124 H C -1.059 174.421 175.328 0.254 0.000 1.168 124 H CA -0.745 55.423 56.048 0.200 0.000 1.181 124 H CB 2.069 31.920 29.762 0.148 0.000 1.743 124 H HN 0.504 nan 8.280 nan 0.000 0.547 125 F N 3.787 123.862 119.950 0.209 0.000 2.384 125 F HA 0.224 4.750 4.527 -0.001 0.000 0.338 125 F C -1.856 174.049 175.800 0.176 0.000 1.103 125 F CA -2.062 56.025 58.000 0.144 0.000 1.157 125 F CB 0.688 39.722 39.000 0.057 0.000 1.167 125 F HN 0.302 nan 8.300 nan 0.000 0.529 126 P HA -0.157 nan 4.420 nan 0.000 0.266 126 P C -0.621 176.686 177.300 0.010 0.000 1.180 126 P CA 0.271 63.219 63.100 -0.253 0.000 0.765 126 P CB 0.452 31.904 31.700 -0.413 0.000 0.806 127 D N 2.601 123.056 120.400 0.091 0.000 2.541 127 D HA -0.001 4.639 4.640 -0.001 0.000 0.231 127 D C 0.457 176.877 176.300 0.202 0.000 1.163 127 D CA -0.151 53.929 54.000 0.132 0.000 1.077 127 D CB -0.495 40.348 40.800 0.073 0.000 1.110 127 D HN 0.201 nan 8.370 nan 0.000 0.499 128 Y N -0.396 120.009 120.300 0.175 0.000 2.285 128 Y HA 0.320 4.869 4.550 -0.001 0.000 0.356 128 Y C 0.396 176.443 175.900 0.246 0.000 1.267 128 Y CA -0.782 57.474 58.100 0.261 0.000 1.574 128 Y CB -0.224 38.397 38.460 0.268 0.000 1.378 128 Y HN 0.164 nan 8.280 nan 0.000 0.679 129 E N 0.699 121.151 120.200 0.421 0.000 2.373 129 E HA 0.345 4.695 4.350 -0.001 0.000 0.251 129 E C -2.403 174.378 176.600 0.302 0.000 0.923 129 E CA -2.182 54.349 56.400 0.218 0.000 0.798 129 E CB 0.730 nan 29.700 nan 0.000 1.303 129 E HN 0.540 nan 8.360 nan 0.000 0.412 130 P HA -0.371 nan 4.420 nan 0.000 0.225 130 P C 1.375 178.810 177.300 0.224 0.000 1.154 130 P CA 2.690 65.923 63.100 0.221 0.000 0.933 130 P CB -0.291 31.462 31.700 0.089 0.000 0.790 131 D N -0.563 119.917 120.400 0.134 0.000 2.265 131 D HA -0.192 4.448 4.640 -0.001 0.000 0.208 131 D C 1.531 177.868 176.300 0.062 0.000 0.977 131 D CA 1.466 55.518 54.000 0.086 0.000 0.871 131 D CB -0.794 nan 40.800 nan 0.000 0.925 131 D HN 0.247 nan 8.370 nan 0.000 0.485 132 D N -1.493 118.944 120.400 0.061 0.000 2.249 132 D HA 0.089 4.729 4.640 -0.001 0.000 0.205 132 D C 0.114 176.243 176.300 -0.284 0.000 0.962 132 D CA 0.268 54.175 54.000 -0.156 0.000 0.860 132 D CB 0.009 40.666 40.800 -0.239 0.000 0.955 132 D HN 0.707 nan 8.370 nan 0.000 0.505 133 W N 0.963 122.336 121.300 0.122 0.000 2.578 133 W HA 0.383 5.042 4.660 -0.001 0.000 0.346 133 W C 0.316 176.895 176.519 0.100 0.000 1.075 133 W CA -0.884 56.532 57.345 0.118 0.000 1.233 133 W CB 1.418 30.987 29.460 0.183 0.000 1.358 133 W HN -0.354 nan 8.180 nan 0.000 0.574 134 E N 1.675 122.100 120.200 0.375 0.000 2.186 134 E HA 0.205 4.554 4.350 -0.001 0.000 0.255 134 E C -0.708 176.028 176.600 0.226 0.000 0.881 134 E CA -0.413 56.128 56.400 0.235 0.000 0.752 134 E CB 1.241 31.033 29.700 0.154 0.000 1.176 134 E HN 0.264 nan 8.360 nan 0.000 0.421 135 S N 3.419 119.236 115.700 0.194 0.000 2.509 135 S HA 0.034 4.504 4.470 -0.001 0.000 0.287 135 S C 0.590 175.277 174.600 0.145 0.000 1.248 135 S CA -0.164 58.133 58.200 0.161 0.000 1.089 135 S CB 0.362 63.644 63.200 0.136 0.000 0.900 135 S HN 0.522 nan 8.310 nan 0.000 0.496 136 V N 4.219 124.231 119.914 0.162 0.000 3.070 136 V HA 0.671 4.791 4.120 -0.001 0.000 0.345 136 V C -0.447 175.809 176.094 0.271 0.000 1.403 136 V CA -0.420 61.980 62.300 0.167 0.000 1.155 136 V CB -1.137 30.766 31.823 0.132 0.000 1.140 136 V HN 0.786 nan 8.190 nan 0.000 0.505 137 F N -0.818 119.174 119.950 0.068 0.000 2.728 137 F HA 0.644 5.171 4.527 -0.000 0.000 0.315 137 F C -1.342 174.521 175.800 0.104 0.000 1.096 137 F CA 0.023 58.076 58.000 0.088 0.000 0.997 137 F CB 0.774 39.838 39.000 0.106 0.000 1.252 137 F HN -0.078 nan 8.300 nan 0.000 0.458 138 S N 3.560 118.765 115.700 -0.825 0.000 2.535 138 S HA 0.575 5.045 4.470 -0.001 0.000 0.272 138 S C -1.892 172.234 174.600 -0.790 0.000 1.149 138 S CA -0.647 57.206 58.200 -0.577 0.000 0.888 138 S CB 2.209 65.272 63.200 -0.227 0.000 1.110 138 S HN 0.728 nan 8.310 nan 0.000 0.463 139 E N 1.718 121.633 120.200 -0.475 0.000 2.343 139 E HA 0.353 4.703 4.350 -0.001 0.000 0.286 139 E C -1.886 174.541 176.600 -0.287 0.000 0.915 139 E CA -0.399 55.816 56.400 -0.308 0.000 0.784 139 E CB 1.358 31.027 29.700 -0.051 0.000 1.251 139 E HN 0.472 nan 8.360 nan 0.000 0.407 140 F N 4.189 123.834 119.950 -0.508 0.000 2.432 140 F HA 0.560 5.086 4.527 -0.001 0.000 0.329 140 F C -0.802 174.465 175.800 -0.889 0.000 1.076 140 F CA -0.106 57.559 58.000 -0.559 0.000 1.018 140 F CB 1.057 39.828 39.000 -0.381 0.000 1.201 140 F HN 0.428 nan 8.300 nan 0.000 0.489 141 H N 2.781 120.656 119.070 -1.991 0.000 3.087 141 H HA 0.143 4.699 4.556 -0.001 0.000 0.348 141 H C -1.636 172.621 175.328 -1.785 0.000 1.092 141 H CA -0.898 54.196 56.048 -1.590 0.000 1.285 141 H CB 1.871 30.746 29.762 -1.477 0.000 1.875 141 H HN 0.560 nan 8.280 nan 0.000 0.512 142 D N 0.796 120.688 120.400 -0.846 0.000 2.283 142 D HA 0.456 5.095 4.640 -0.001 0.000 0.248 142 D C 0.353 176.503 176.300 -0.250 0.000 1.072 142 D CA -0.177 53.584 54.000 -0.398 0.000 0.929 142 D CB 1.254 42.007 40.800 -0.079 0.000 1.182 142 D HN 0.669 nan 8.370 nan 0.000 0.433 143 A N 2.149 124.896 122.820 -0.122 0.000 2.504 143 A HA 0.375 4.695 4.320 -0.001 0.000 0.242 143 A C 0.115 177.683 177.584 -0.027 0.000 1.100 143 A CA 0.471 52.484 52.037 -0.039 0.000 0.786 143 A CB 0.055 19.040 19.000 -0.027 0.000 1.050 143 A HN 0.781 nan 8.150 nan 0.000 0.512 144 D N -3.306 117.090 120.400 -0.008 0.000 2.992 144 D HA 0.447 5.087 4.640 -0.001 0.000 0.349 144 D C 0.538 176.837 176.300 -0.002 0.000 1.393 144 D CA 0.172 54.171 54.000 -0.002 0.000 0.887 144 D CB 0.282 41.086 40.800 0.006 0.000 1.447 144 D HN 0.741 nan 8.370 nan 0.000 0.524 145 A N -0.417 122.405 122.820 0.003 0.000 1.892 145 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 145 A C 1.887 179.471 177.584 0.000 0.000 1.188 145 A CA 2.381 54.418 52.037 0.000 0.000 0.631 145 A CB -0.929 18.074 19.000 0.005 0.000 0.822 145 A HN 0.531 nan 8.150 nan 0.000 0.447 146 Q N 0.268 120.074 119.800 0.010 0.000 2.049 146 Q HA -0.028 4.312 4.340 -0.001 0.000 0.198 146 Q C -0.076 175.934 176.000 0.018 0.000 0.971 146 Q CA 0.813 56.625 55.803 0.015 0.000 0.833 146 Q CB -0.448 28.305 28.738 0.026 0.000 0.896 146 Q HN 0.703 nan 8.270 nan 0.000 0.434 147 N N 1.734 120.451 118.700 0.028 0.000 2.816 147 N HA 0.079 4.818 4.740 -0.001 0.000 0.236 147 N C 0.408 175.921 175.510 0.005 0.000 1.076 147 N CA 0.028 53.106 53.050 0.047 0.000 0.902 147 N CB 1.355 39.923 38.487 0.135 0.000 1.149 147 N HN 0.125 nan 8.380 nan 0.000 0.506 148 S N 1.373 117.025 115.700 -0.079 0.000 2.484 148 S HA -0.180 4.290 4.470 -0.001 0.000 0.250 148 S C 0.185 174.554 174.600 -0.385 0.000 0.995 148 S CA 1.169 59.224 58.200 -0.242 0.000 0.967 148 S CB -0.202 62.821 63.200 -0.294 0.000 0.752 148 S HN 0.602 nan 8.310 nan 0.000 0.517 149 H N -0.187 118.905 119.070 0.037 0.000 2.980 149 H HA 0.592 5.148 4.556 -0.001 0.000 0.367 149 H C -0.222 175.124 175.328 0.030 0.000 1.206 149 H CA -0.427 55.631 56.048 0.017 0.000 1.126 149 H CB 1.699 31.457 29.762 -0.007 0.000 1.838 149 H HN 0.217 nan 8.280 nan 0.000 0.552 150 S N 0.664 116.410 115.700 0.077 0.000 2.681 150 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 150 S C -0.922 173.609 174.600 -0.115 0.000 1.209 150 S CA -0.672 57.380 58.200 -0.247 0.000 0.988 150 S CB 0.576 63.601 63.200 -0.291 0.000 1.006 150 S HN 0.734 nan 8.310 nan 0.000 0.558 151 Y N -3.759 116.289 120.300 -0.420 0.000 2.687 151 Y HA 0.640 5.190 4.550 -0.001 0.000 0.338 151 Y C -1.304 174.294 175.900 -0.504 0.000 1.189 151 Y CA -1.577 56.289 58.100 -0.390 0.000 1.097 151 Y CB 0.468 38.654 38.460 -0.457 0.000 1.342 151 Y HN 0.842 nan 8.280 nan 0.000 0.461 152 C N 3.412 122.618 119.300 -0.157 0.000 2.364 152 C HA 0.748 5.208 4.460 -0.001 0.000 0.324 152 C C -0.871 174.092 174.990 -0.046 0.000 1.234 152 C CA -0.816 58.111 59.018 -0.152 0.000 1.417 152 C CB -0.848 26.909 27.740 0.028 0.000 2.101 152 C HN 0.610 nan 8.230 nan 0.000 0.466 153 F N 3.563 123.461 119.950 -0.087 0.000 2.418 153 F HA 0.533 5.059 4.527 -0.000 0.000 0.341 153 F C 0.597 176.384 175.800 -0.021 0.000 1.120 153 F CA 0.094 57.935 58.000 -0.265 0.000 1.232 153 F CB 0.515 39.086 39.000 -0.715 0.000 1.175 153 F HN 0.585 nan 8.300 nan 0.000 0.569 154 E N 1.916 122.310 120.200 0.323 0.000 2.433 154 E HA 0.717 5.066 4.350 -0.001 0.000 0.278 154 E C -1.806 175.015 176.600 0.370 0.000 0.976 154 E CA -0.682 55.917 56.400 0.331 0.000 0.793 154 E CB 2.294 32.173 29.700 0.298 0.000 1.311 154 E HN 0.542 nan 8.360 nan 0.000 0.460 155 I N 2.918 123.685 120.570 0.329 0.000 2.571 155 I HA 0.293 4.462 4.170 -0.001 0.000 0.289 155 I C -1.527 174.628 176.117 0.064 0.000 1.115 155 I CA -0.735 60.621 61.300 0.094 0.000 1.045 155 I CB 1.478 39.478 38.000 -0.001 0.000 1.238 155 I HN 0.292 nan 8.210 nan 0.000 0.424 156 L N 5.942 127.137 121.223 -0.048 0.000 2.365 156 L HA 0.562 4.901 4.340 -0.001 0.000 0.273 156 L C -0.352 176.637 176.870 0.198 0.000 1.000 156 L CA -0.687 54.189 54.840 0.059 0.000 0.819 156 L CB 1.508 43.517 42.059 -0.083 0.000 1.284 156 L HN 0.462 nan 8.230 nan 0.000 0.418 157 E N 1.338 121.776 120.200 0.396 0.000 2.165 157 E HA 0.389 4.738 4.350 -0.001 0.000 0.266 157 E C -0.694 176.146 176.600 0.400 0.000 0.889 157 E CA -1.138 55.514 56.400 0.421 0.000 0.756 157 E CB 1.993 31.805 29.700 0.186 0.000 1.131 157 E HN 0.345 nan 8.360 nan 0.000 0.411 158 R N 3.487 124.019 120.500 0.053 0.000 2.513 158 R HA -0.044 4.295 4.340 -0.001 0.000 0.333 158 R C 0.153 176.260 176.300 -0.322 0.000 0.925 158 R CA 0.410 55.974 56.100 -0.894 0.000 1.072 158 R CB 0.029 29.742 30.300 -0.978 0.000 0.914 158 R HN 0.433 nan 8.270 nan 0.000 0.408 159 R N 0.000 120.339 120.500 -0.268 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 159 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 159 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535