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 1f11_1_C DATA FIRST_RESID 1 DATA SEQUENCE DMVLTQSPAS LAVSLGQRAT IScKASYDGD SYMNWYQQKP GQPPKLLIYV DATA SEQUENCE ASNLKSGIPA RFSGSGSGTD FTLNIHPVEE EDAATYYcQQ SNEDPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 2 M N 1.680 121.270 119.600 -0.017 0.000 2.188 2 M HA 0.497 4.975 4.480 -0.002 0.000 0.357 2 M C -1.167 175.135 176.300 0.004 0.000 1.204 2 M CA -0.555 54.743 55.300 -0.003 0.000 1.095 2 M CB 1.060 33.657 32.600 -0.005 0.000 1.604 2 M HN 0.151 nan 8.290 nan 0.000 0.464 3 V N 6.703 126.626 119.914 0.015 0.000 2.407 3 V HA 0.333 4.452 4.120 -0.002 0.000 0.278 3 V C -0.090 176.022 176.094 0.029 0.000 1.037 3 V CA -0.579 61.736 62.300 0.025 0.000 0.900 3 V CB 1.363 33.204 31.823 0.030 0.000 0.983 3 V HN 0.743 nan 8.190 nan 0.000 0.459 4 L N 4.926 126.168 121.223 0.032 0.000 2.277 4 L HA 0.413 4.752 4.340 -0.002 0.000 0.284 4 L C 0.063 176.969 176.870 0.060 0.000 1.028 4 L CA -0.126 54.731 54.840 0.028 0.000 0.835 4 L CB 1.547 43.603 42.059 -0.005 0.000 1.215 4 L HN 0.611 nan 8.230 nan 0.000 0.425 5 T N 2.762 117.357 114.554 0.069 0.000 2.738 5 T HA 0.251 4.600 4.350 -0.002 0.000 0.298 5 T C -0.017 174.747 174.700 0.106 0.000 0.962 5 T CA -0.250 61.900 62.100 0.084 0.000 0.972 5 T CB 1.329 70.242 68.868 0.075 0.000 0.928 5 T HN 0.462 nan 8.240 nan 0.000 0.474 6 Q N 2.105 121.979 119.800 0.123 0.000 2.235 6 Q HA 0.567 4.906 4.340 -0.002 0.000 0.250 6 Q C -0.380 175.702 176.000 0.137 0.000 0.909 6 Q CA -0.422 55.476 55.803 0.159 0.000 0.910 6 Q CB 0.951 29.800 28.738 0.185 0.000 1.223 6 Q HN 0.721 nan 8.270 nan 0.000 0.432 7 S N 3.714 119.502 115.700 0.147 0.000 2.543 7 S HA 0.602 5.071 4.470 -0.002 0.000 0.273 7 S C -2.837 171.824 174.600 0.103 0.000 1.152 7 S CA -1.261 57.004 58.200 0.109 0.000 0.910 7 S CB 1.574 64.828 63.200 0.090 0.000 1.105 7 S HN 0.468 nan 8.310 nan 0.000 0.465 8 P HA 0.399 nan 4.420 nan 0.000 0.289 8 P C 0.529 177.874 177.300 0.074 0.000 1.299 8 P CA -0.240 62.900 63.100 0.066 0.000 0.766 8 P CB 0.675 32.405 31.700 0.049 0.000 1.226 9 A N -0.409 122.448 122.820 0.062 0.000 1.943 9 A HA 0.170 4.489 4.320 -0.002 0.000 0.213 9 A C 1.168 178.786 177.584 0.056 0.000 1.181 9 A CA 1.114 53.188 52.037 0.061 0.000 0.653 9 A CB -0.498 18.532 19.000 0.051 0.000 0.833 9 A HN 0.518 nan 8.150 nan 0.000 0.451 10 S N -1.463 114.267 115.700 0.050 0.000 2.570 10 S HA 0.677 5.145 4.470 -0.002 0.000 0.286 10 S C -1.282 173.347 174.600 0.049 0.000 1.099 10 S CA -0.387 57.843 58.200 0.050 0.000 0.913 10 S CB 1.771 64.994 63.200 0.037 0.000 1.085 10 S HN 0.981 nan 8.310 nan 0.000 0.480 11 L N 1.192 122.448 121.223 0.056 0.000 2.611 11 L HA 0.925 5.264 4.340 -0.002 0.000 0.260 11 L C -1.214 175.691 176.870 0.057 0.000 0.924 11 L CA -0.427 54.441 54.840 0.047 0.000 0.901 11 L CB 1.116 43.197 42.059 0.036 0.000 1.369 11 L HN 0.663 nan 8.230 nan 0.000 0.415 12 A N 3.649 126.502 122.820 0.055 0.000 2.317 12 A HA 0.906 5.225 4.320 -0.002 0.000 0.327 12 A C -1.105 176.509 177.584 0.051 0.000 1.178 12 A CA -0.628 51.452 52.037 0.071 0.000 0.817 12 A CB 1.799 20.850 19.000 0.086 0.000 1.189 12 A HN 0.928 nan 8.150 nan 0.000 0.489 13 V N 2.172 122.114 119.914 0.047 0.000 2.668 13 V HA 0.335 4.454 4.120 -0.002 0.000 0.304 13 V C 0.077 176.179 176.094 0.013 0.000 1.071 13 V CA -0.508 61.806 62.300 0.022 0.000 0.894 13 V CB 2.395 34.219 31.823 0.003 0.000 1.008 13 V HN 1.035 nan 8.190 nan 0.000 0.425 14 S N 5.513 121.216 115.700 0.005 0.000 2.572 14 S HA 0.427 4.895 4.470 -0.002 0.000 0.279 14 S C -0.020 174.561 174.600 -0.032 0.000 1.341 14 S CA -0.385 57.808 58.200 -0.013 0.000 1.043 14 S CB 0.439 63.632 63.200 -0.012 0.000 0.887 14 S HN 0.516 nan 8.310 nan 0.000 0.516 15 L N 2.398 123.593 121.223 -0.047 0.000 2.559 15 L HA 0.272 4.611 4.340 -0.002 0.000 0.282 15 L C 1.623 178.449 176.870 -0.072 0.000 1.232 15 L CA 0.973 55.776 54.840 -0.063 0.000 0.885 15 L CB -0.443 41.575 42.059 -0.068 0.000 1.131 15 L HN 1.038 nan 8.230 nan 0.000 0.498 16 G N 1.201 109.939 108.800 -0.103 0.000 2.268 16 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.240 16 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.240 16 G C 0.433 175.259 174.900 -0.123 0.000 1.010 16 G CA 0.124 45.141 45.100 -0.137 0.000 0.618 16 G HN 0.581 nan 8.290 nan 0.000 0.516 17 Q N -0.140 119.626 119.800 -0.055 0.000 2.527 17 Q HA 0.554 4.893 4.340 -0.002 0.000 0.189 17 Q C 0.757 176.793 176.000 0.060 0.000 1.116 17 Q CA -0.216 55.594 55.803 0.012 0.000 1.169 17 Q CB 0.377 29.116 28.738 0.002 0.000 1.211 17 Q HN 0.471 nan 8.270 nan 0.000 0.649 18 R N -0.644 119.910 120.500 0.090 0.000 2.589 18 R HA 0.658 4.997 4.340 -0.002 0.000 0.293 18 R C -1.858 174.430 176.300 -0.020 0.000 0.963 18 R CA -0.320 55.829 56.100 0.082 0.000 0.905 18 R CB 1.389 31.707 30.300 0.030 0.000 1.144 18 R HN 0.552 nan 8.270 nan 0.000 0.459 19 A N 2.648 125.427 122.820 -0.070 0.000 2.330 19 A HA 0.507 4.826 4.320 -0.002 0.000 0.313 19 A C -1.124 176.378 177.584 -0.138 0.000 1.124 19 A CA -0.602 51.374 52.037 -0.102 0.000 0.774 19 A CB 1.874 20.795 19.000 -0.132 0.000 1.198 19 A HN 0.687 nan 8.150 nan 0.000 0.465 20 T N 3.134 117.623 114.554 -0.109 0.000 2.815 20 T HA 0.537 4.886 4.350 -0.002 0.000 0.289 20 T C -0.533 174.113 174.700 -0.090 0.000 1.000 20 T CA 0.087 62.118 62.100 -0.115 0.000 0.958 20 T CB 0.341 69.165 68.868 -0.074 0.000 0.944 20 T HN 0.441 nan 8.240 nan 0.000 0.442 21 I N 2.238 122.725 120.570 -0.137 0.000 2.377 21 I HA 0.409 4.578 4.170 -0.002 0.000 0.293 21 I C 0.465 176.640 176.117 0.096 0.000 0.987 21 I CA -0.222 61.059 61.300 -0.033 0.000 1.185 21 I CB 1.890 39.848 38.000 -0.069 0.000 1.341 21 I HN 0.478 nan 8.210 nan 0.000 0.455 22 S N 3.977 119.795 115.700 0.196 0.000 2.608 22 S HA 0.567 5.035 4.470 -0.002 0.000 0.291 22 S C -1.035 173.794 174.600 0.382 0.000 1.146 22 S CA -0.513 57.853 58.200 0.276 0.000 1.043 22 S CB 1.529 64.829 63.200 0.167 0.000 1.037 22 S HN 0.729 nan 8.310 nan 0.000 0.520 23 c N 3.818 122.656 118.600 0.397 0.000 2.551 23 c HA 0.617 5.185 4.570 -0.002 0.000 0.332 23 c C -1.132 173.105 174.090 0.246 0.000 1.139 23 c CA -0.785 55.700 56.329 0.260 0.000 1.328 23 c CB 0.616 43.160 42.510 0.058 0.000 1.903 23 c HN 0.837 nan 8.230 nan 0.000 0.459 24 K N 4.613 125.113 120.400 0.168 0.000 2.483 24 K HA 0.654 4.972 4.320 -0.002 0.000 0.256 24 K C -0.167 176.506 176.600 0.122 0.000 0.961 24 K CA -0.020 56.365 56.287 0.164 0.000 0.873 24 K CB 1.584 34.156 32.500 0.121 0.000 1.107 24 K HN 0.918 nan 8.250 nan 0.000 0.432 25 A N 2.141 125.050 122.820 0.149 0.000 2.371 25 A HA 0.163 4.482 4.320 -0.002 0.000 0.257 25 A C 1.093 178.729 177.584 0.087 0.000 1.089 25 A CA 0.071 52.162 52.037 0.090 0.000 0.794 25 A CB 0.437 19.497 19.000 0.099 0.000 1.029 25 A HN 0.827 nan 8.150 nan 0.000 0.488 26 S N 0.260 115.995 115.700 0.059 0.000 2.607 26 S HA 0.062 4.531 4.470 -0.002 0.000 0.224 26 S C -0.121 174.512 174.600 0.055 0.000 0.969 26 S CA 1.012 59.243 58.200 0.052 0.000 0.927 26 S CB -0.405 62.817 63.200 0.037 0.000 0.772 26 S HN 1.180 nan 8.310 nan 0.000 0.533 27 Y N 0.529 120.980 120.300 0.251 0.000 2.234 27 Y HA 0.310 4.859 4.550 -0.002 0.000 0.317 27 Y C -0.916 175.123 175.900 0.231 0.000 1.220 27 Y CA -0.532 57.717 58.100 0.247 0.000 1.311 27 Y CB 0.261 38.893 38.460 0.286 0.000 1.266 27 Y HN 0.138 nan 8.280 nan 0.000 0.396 28 D N 4.636 124.925 120.400 -0.184 0.000 2.775 28 D HA -0.142 4.497 4.640 -0.002 0.000 0.235 28 D C 1.053 177.356 176.300 0.005 0.000 1.120 28 D CA 2.671 56.582 54.000 -0.148 0.000 0.708 28 D CB -1.161 39.516 40.800 -0.205 0.000 1.084 28 D HN 1.687 nan 8.370 nan 0.000 0.434 29 G N -0.505 108.307 108.800 0.020 0.000 2.179 29 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 29 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 29 G C -0.196 174.707 174.900 0.006 0.000 0.977 29 G CA 0.325 45.435 45.100 0.016 0.000 0.641 29 G HN 0.501 nan 8.290 nan 0.000 0.533 30 D N 0.477 120.887 120.400 0.016 0.000 2.505 30 D HA 0.523 5.162 4.640 -0.002 0.000 0.249 30 D C -0.472 175.635 176.300 -0.321 0.000 1.082 30 D CA -0.163 53.723 54.000 -0.190 0.000 0.839 30 D CB 1.666 42.291 40.800 -0.291 0.000 1.317 30 D HN 0.043 nan 8.370 nan 0.000 0.497 31 S N 1.771 117.314 115.700 -0.262 0.000 2.411 31 S HA 0.200 4.669 4.470 -0.002 0.000 0.294 31 S C -0.319 174.094 174.600 -0.311 0.000 1.115 31 S CA -0.541 57.618 58.200 -0.068 0.000 1.071 31 S CB 0.067 63.446 63.200 0.299 0.000 0.967 31 S HN 0.260 nan 8.310 nan 0.000 0.488 32 Y N 2.905 123.232 120.300 0.045 0.000 2.714 32 Y HA 0.441 4.989 4.550 -0.002 0.000 0.333 32 Y C 0.070 175.854 175.900 -0.193 0.000 1.220 32 Y CA -0.526 57.547 58.100 -0.046 0.000 1.513 32 Y CB -0.052 38.385 38.460 -0.037 0.000 1.435 32 Y HN 0.488 nan 8.280 nan 0.000 0.489 33 M N 3.475 122.937 119.600 -0.229 0.000 2.259 33 M HA 0.474 4.953 4.480 -0.002 0.000 0.304 33 M C -1.703 174.417 176.300 -0.301 0.000 1.019 33 M CA -0.645 54.376 55.300 -0.465 0.000 0.922 33 M CB 0.936 32.919 32.600 -1.030 0.000 1.600 33 M HN 0.249 nan 8.290 nan 0.000 0.433 34 N N 3.075 121.590 118.700 -0.308 0.000 2.362 34 N HA 0.578 5.317 4.740 -0.002 0.000 0.299 34 N C -1.849 173.471 175.510 -0.316 0.000 1.170 34 N CA -0.271 52.655 53.050 -0.207 0.000 0.825 34 N CB 1.252 39.637 38.487 -0.170 0.000 1.299 34 N HN 0.677 nan 8.380 nan 0.000 0.502 35 W N 0.462 121.640 121.300 -0.203 0.000 2.739 35 W HA 0.456 5.115 4.660 -0.002 0.000 0.331 35 W C -0.860 175.532 176.519 -0.213 0.000 1.049 35 W CA -0.517 56.799 57.345 -0.048 0.000 1.234 35 W CB 0.967 30.452 29.460 0.041 0.000 1.404 35 W HN 0.358 nan 8.180 nan 0.000 0.477 36 Y N 1.168 121.751 120.300 0.471 0.000 2.509 36 Y HA 0.448 4.997 4.550 -0.001 0.000 0.341 36 Y C 0.042 176.138 175.900 0.326 0.000 1.038 36 Y CA -1.347 56.960 58.100 0.345 0.000 1.089 36 Y CB 1.971 40.628 38.460 0.328 0.000 1.241 36 Y HN 0.275 nan 8.280 nan 0.000 0.468 37 Q N 2.309 122.273 119.800 0.274 0.000 2.337 37 Q HA 0.385 4.724 4.340 -0.002 0.000 0.266 37 Q C -1.648 174.338 176.000 -0.022 0.000 1.023 37 Q CA -0.886 54.867 55.803 -0.083 0.000 0.829 37 Q CB 2.078 30.735 28.738 -0.134 0.000 1.306 37 Q HN 0.836 nan 8.270 nan 0.000 0.449 38 Q N 3.674 123.403 119.800 -0.120 0.000 2.294 38 Q HA 0.339 4.677 4.340 -0.002 0.000 0.264 38 Q C -1.513 174.450 176.000 -0.062 0.000 0.992 38 Q CA -0.492 55.309 55.803 -0.003 0.000 0.747 38 Q CB 1.454 30.291 28.738 0.164 0.000 1.262 38 Q HN 0.487 nan 8.270 nan 0.000 0.452 39 K N 4.601 124.976 120.400 -0.042 0.000 2.205 39 K HA 0.382 4.700 4.320 -0.002 0.000 0.279 39 K C -2.322 174.273 176.600 -0.007 0.000 1.027 39 K CA -1.840 54.427 56.287 -0.032 0.000 0.932 39 K CB 0.915 33.402 32.500 -0.021 0.000 1.032 39 K HN 0.464 nan 8.250 nan 0.000 0.466 40 P HA -0.140 nan 4.420 nan 0.000 0.261 40 P C 0.604 177.909 177.300 0.009 0.000 1.173 40 P CA 0.921 64.029 63.100 0.014 0.000 0.760 40 P CB 0.407 32.121 31.700 0.025 0.000 0.783 41 G N 1.770 110.576 108.800 0.009 0.000 2.175 41 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.244 41 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.244 41 G C -0.133 174.765 174.900 -0.003 0.000 0.982 41 G CA 0.115 45.217 45.100 0.003 0.000 0.641 41 G HN 0.752 nan 8.290 nan 0.000 0.527 42 Q N -0.236 119.562 119.800 -0.004 0.000 2.553 42 Q HA 0.690 5.029 4.340 -0.002 0.000 0.293 42 Q C -3.082 172.910 176.000 -0.014 0.000 1.038 42 Q CA -2.255 53.543 55.803 -0.008 0.000 0.777 42 Q CB 2.276 31.012 28.738 -0.003 0.000 1.487 42 Q HN 0.204 nan 8.270 nan 0.000 0.426 43 P HA 0.228 nan 4.420 nan 0.000 0.272 43 P C -2.491 174.804 177.300 -0.008 0.000 1.230 43 P CA -1.081 61.999 63.100 -0.034 0.000 0.788 43 P CB -0.446 31.235 31.700 -0.031 0.000 0.949 44 P HA 0.170 nan 4.420 nan 0.000 0.269 44 P C -0.229 177.161 177.300 0.151 0.000 1.215 44 P CA 0.174 63.313 63.100 0.065 0.000 0.780 44 P CB 0.427 32.108 31.700 -0.032 0.000 0.898 45 K N 2.284 122.811 120.400 0.210 0.000 2.307 45 K HA 0.314 4.633 4.320 -0.002 0.000 0.263 45 K C -0.866 175.874 176.600 0.233 0.000 0.973 45 K CA -1.002 55.389 56.287 0.174 0.000 0.846 45 K CB 0.792 33.330 32.500 0.063 0.000 1.100 45 K HN 0.307 nan 8.250 nan 0.000 0.438 46 L N 6.146 127.481 121.223 0.186 0.000 2.477 46 L HA 0.067 4.406 4.340 -0.002 0.000 0.272 46 L C 0.327 177.147 176.870 -0.083 0.000 1.157 46 L CA 0.635 55.423 54.840 -0.086 0.000 0.889 46 L CB 0.228 42.252 42.059 -0.058 0.000 1.158 46 L HN 0.822 nan 8.230 nan 0.000 0.473 47 L N 5.034 126.186 121.223 -0.120 0.000 2.276 47 L HA 0.305 4.643 4.340 -0.002 0.000 0.194 47 L C 0.276 177.144 176.870 -0.003 0.000 1.099 47 L CA 0.281 55.059 54.840 -0.102 0.000 0.800 47 L CB 0.123 42.082 42.059 -0.166 0.000 0.994 47 L HN 0.466 nan 8.230 nan 0.000 0.475 48 I N -0.508 120.097 120.570 0.059 0.000 2.498 48 I HA 0.230 4.399 4.170 -0.002 0.000 0.290 48 I C -1.230 174.981 176.117 0.156 0.000 1.032 48 I CA -0.860 60.508 61.300 0.114 0.000 1.073 48 I CB 2.056 40.132 38.000 0.128 0.000 1.251 48 I HN -0.006 nan 8.210 nan 0.000 0.426 49 Y N 3.345 123.643 120.300 -0.003 0.000 2.549 49 Y HA 0.701 5.250 4.550 -0.002 0.000 0.339 49 Y C 0.344 176.245 175.900 0.002 0.000 1.053 49 Y CA -1.996 56.087 58.100 -0.028 0.000 1.105 49 Y CB 0.663 39.099 38.460 -0.040 0.000 1.258 49 Y HN 0.212 nan 8.280 nan 0.000 0.478 50 V N 1.427 121.392 119.914 0.086 0.000 5.825 50 V HA -0.241 3.877 4.120 -0.002 0.000 0.234 50 V C 1.330 177.364 176.094 -0.100 0.000 0.670 50 V CA 1.581 63.843 62.300 -0.062 0.000 0.559 50 V CB -2.665 29.123 31.823 -0.059 0.000 0.240 50 V HN 2.062 nan 8.190 nan 0.000 0.545 51 A N 0.813 123.632 122.820 -0.002 0.000 1.468 51 A HA -0.390 3.929 4.320 -0.002 0.000 0.224 51 A C 1.743 179.415 177.584 0.147 0.000 0.358 51 A CA 3.032 55.164 52.037 0.159 0.000 1.097 51 A CB -1.872 17.264 19.000 0.227 0.000 1.465 51 A HN 2.224 nan 8.150 nan 0.000 0.719 52 S N -0.854 114.848 115.700 0.003 0.000 2.666 52 S HA 0.268 4.737 4.470 -0.002 0.000 0.239 52 S C 0.040 174.567 174.600 -0.121 0.000 1.031 52 S CA 0.212 58.396 58.200 -0.025 0.000 1.015 52 S CB -0.070 63.117 63.200 -0.022 0.000 0.981 52 S HN 0.665 nan 8.310 nan 0.000 0.547 53 N N 2.435 120.961 118.700 -0.290 0.000 2.411 53 N HA 0.252 4.991 4.740 -0.002 0.000 0.259 53 N C -1.143 174.163 175.510 -0.340 0.000 1.103 53 N CA -0.156 52.612 53.050 -0.471 0.000 0.954 53 N CB 1.581 39.417 38.487 -1.085 0.000 1.085 53 N HN 0.351 nan 8.380 nan 0.000 0.485 54 L N 2.624 123.773 121.223 -0.123 0.000 2.315 54 L HA 0.132 4.470 4.340 -0.002 0.000 0.283 54 L C 0.806 177.734 176.870 0.096 0.000 1.089 54 L CA -0.360 54.484 54.840 0.007 0.000 0.833 54 L CB 0.345 42.426 42.059 0.036 0.000 1.170 54 L HN 0.335 nan 8.230 nan 0.000 0.442 55 K N 3.154 123.667 120.400 0.188 0.000 2.485 55 K HA 0.035 4.354 4.320 -0.002 0.000 0.277 55 K C -0.084 176.592 176.600 0.127 0.000 0.990 55 K CA -0.184 56.251 56.287 0.246 0.000 0.994 55 K CB 0.493 33.085 32.500 0.154 0.000 0.906 55 K HN 0.743 nan 8.250 nan 0.000 0.488 56 S N 2.185 117.954 115.700 0.114 0.000 2.515 56 S HA 0.247 4.715 4.470 -0.002 0.000 0.285 56 S C 1.029 175.659 174.600 0.050 0.000 1.265 56 S CA -0.086 58.157 58.200 0.072 0.000 1.079 56 S CB 0.682 63.918 63.200 0.060 0.000 0.877 56 S HN 0.953 nan 8.310 nan 0.000 0.493 57 G N 2.067 110.896 108.800 0.048 0.000 2.231 57 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.206 57 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.206 57 G C -0.016 174.912 174.900 0.047 0.000 0.996 57 G CA -0.501 44.624 45.100 0.041 0.000 0.645 57 G HN 0.613 nan 8.290 nan 0.000 0.498 58 I N 3.218 123.819 120.570 0.052 0.000 2.395 58 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 58 I C -1.600 174.600 176.117 0.138 0.000 1.023 58 I CA -2.544 58.791 61.300 0.059 0.000 1.350 58 I CB 0.536 38.538 38.000 0.003 0.000 1.409 58 I HN -0.044 nan 8.210 nan 0.000 0.507 59 P HA -0.004 nan 4.420 nan 0.000 0.262 59 P C 0.492 177.932 177.300 0.233 0.000 1.182 59 P CA -0.105 63.128 63.100 0.221 0.000 0.761 59 P CB 0.574 32.427 31.700 0.254 0.000 0.795 60 A N 4.394 127.281 122.820 0.112 0.000 2.234 60 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 60 A C 2.070 179.671 177.584 0.029 0.000 1.167 60 A CA 0.988 53.068 52.037 0.073 0.000 0.698 60 A CB -0.783 18.238 19.000 0.036 0.000 0.779 60 A HN 0.513 nan 8.150 nan 0.000 0.475 61 R N -1.543 118.938 120.500 -0.031 0.000 2.189 61 R HA -0.017 4.321 4.340 -0.002 0.000 0.223 61 R C -0.430 175.671 176.300 -0.332 0.000 1.092 61 R CA 0.440 56.405 56.100 -0.225 0.000 0.989 61 R CB -0.189 29.869 30.300 -0.404 0.000 0.876 61 R HN 0.532 nan 8.270 nan 0.000 0.457 62 F N 0.501 120.428 119.950 -0.038 0.000 2.379 62 F HA 0.202 4.728 4.527 -0.002 0.000 0.332 62 F C 0.444 176.197 175.800 -0.079 0.000 1.096 62 F CA -0.403 57.552 58.000 -0.074 0.000 1.105 62 F CB 1.604 40.571 39.000 -0.054 0.000 1.189 62 F HN -0.158 nan 8.300 nan 0.000 0.515 63 S N 0.383 116.116 115.700 0.055 0.000 2.605 63 S HA 0.636 5.104 4.470 -0.002 0.000 0.279 63 S C -0.741 173.815 174.600 -0.073 0.000 1.166 63 S CA -1.014 57.180 58.200 -0.009 0.000 0.975 63 S CB 0.753 63.936 63.200 -0.029 0.000 1.111 63 S HN 0.981 nan 8.310 nan 0.000 0.465 64 G N 1.417 110.191 108.800 -0.043 0.000 2.437 64 G HA2 0.797 4.756 3.960 -0.002 0.000 0.319 64 G HA3 0.797 4.756 3.960 -0.002 0.000 0.319 64 G C -0.407 174.528 174.900 0.058 0.000 1.158 64 G CA -0.536 44.554 45.100 -0.016 0.000 0.899 64 G HN 1.496 nan 8.290 nan 0.000 0.502 65 S N -1.489 114.288 115.700 0.129 0.000 2.672 65 S HA 0.925 5.393 4.470 -0.002 0.000 0.271 65 S C -0.055 174.619 174.600 0.122 0.000 1.171 65 S CA -0.145 58.108 58.200 0.089 0.000 0.817 65 S CB 1.409 64.615 63.200 0.011 0.000 1.150 65 S HN 2.537 nan 8.310 nan 0.000 0.478 66 G N -0.033 108.740 108.800 -0.046 0.000 2.603 66 G HA2 0.440 4.399 3.960 -0.002 0.000 0.686 66 G HA3 0.440 4.399 3.960 -0.002 0.000 0.686 66 G C -0.502 174.074 174.900 -0.541 0.000 1.286 66 G CA 0.160 45.069 45.100 -0.318 0.000 0.871 66 G HN 2.370 nan 8.290 nan 0.000 0.568 67 S N -1.699 113.413 115.700 -0.981 0.000 2.643 67 S HA 0.914 5.382 4.470 -0.002 0.000 0.266 67 S C 1.299 175.559 174.600 -0.567 0.000 1.130 67 S CA 0.673 58.476 58.200 -0.661 0.000 0.817 67 S CB 1.120 64.194 63.200 -0.209 0.000 1.107 67 S HN 3.118 nan 8.310 nan 0.000 0.471 68 G N 1.390 110.142 108.800 -0.080 0.000 3.729 68 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.327 68 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.327 68 G C 0.899 175.915 174.900 0.193 0.000 1.293 68 G CA 1.879 47.004 45.100 0.041 0.000 1.011 68 G HN 2.306 nan 8.290 nan 0.000 0.673 69 T N -2.597 112.010 114.554 0.089 0.000 3.016 69 T HA 0.474 4.823 4.350 -0.002 0.000 0.271 69 T C -0.192 174.648 174.700 0.233 0.000 0.968 69 T CA 0.997 63.239 62.100 0.236 0.000 0.891 69 T CB 0.907 69.849 68.868 0.124 0.000 1.149 69 T HN 0.435 nan 8.240 nan 0.000 0.524 70 D N 0.891 121.240 120.400 -0.085 0.000 2.391 70 D HA 0.694 5.333 4.640 -0.002 0.000 0.245 70 D C -1.252 174.826 176.300 -0.371 0.000 1.069 70 D CA -0.317 53.656 54.000 -0.045 0.000 0.831 70 D CB 1.309 42.071 40.800 -0.063 0.000 1.204 70 D HN 0.179 nan 8.370 nan 0.000 0.503 71 F N 0.041 120.071 119.950 0.134 0.000 2.613 71 F HA 0.639 5.165 4.527 -0.002 0.000 0.314 71 F C 0.277 176.282 175.800 0.342 0.000 1.075 71 F CA -0.655 57.480 58.000 0.225 0.000 0.945 71 F CB 2.409 41.550 39.000 0.236 0.000 1.310 71 F HN -0.052 nan 8.300 nan 0.000 0.467 72 T N 2.499 117.345 114.554 0.486 0.000 2.933 72 T HA 0.579 4.928 4.350 -0.002 0.000 0.305 72 T C -1.884 172.780 174.700 -0.061 0.000 1.092 72 T CA -0.473 61.768 62.100 0.236 0.000 1.008 72 T CB 1.980 70.891 68.868 0.070 0.000 1.102 72 T HN 0.466 nan 8.240 nan 0.000 0.469 73 L N 3.384 124.291 121.223 -0.526 0.000 2.322 73 L HA 0.668 5.006 4.340 -0.002 0.000 0.281 73 L C -0.775 175.828 176.870 -0.445 0.000 1.014 73 L CA -0.315 54.017 54.840 -0.846 0.000 0.815 73 L CB 1.269 42.319 42.059 -1.680 0.000 1.247 73 L HN 0.491 nan 8.230 nan 0.000 0.421 74 N N 5.575 124.092 118.700 -0.305 0.000 2.314 74 N HA 0.540 5.279 4.740 -0.002 0.000 0.294 74 N C -1.388 173.988 175.510 -0.222 0.000 1.029 74 N CA -0.297 52.623 53.050 -0.218 0.000 0.845 74 N CB 2.205 40.601 38.487 -0.151 0.000 1.321 74 N HN 0.548 nan 8.380 nan 0.000 0.481 75 I N 1.977 122.396 120.570 -0.252 0.000 2.410 75 I HA 0.288 4.457 4.170 -0.002 0.000 0.286 75 I C -0.797 175.203 176.117 -0.194 0.000 1.009 75 I CA -0.608 60.468 61.300 -0.374 0.000 1.111 75 I CB 1.380 39.106 38.000 -0.457 0.000 1.262 75 I HN 0.460 nan 8.210 nan 0.000 0.443 76 H N 7.354 126.234 119.070 -0.317 0.000 3.128 76 H HA 0.432 4.987 4.556 -0.002 0.000 0.336 76 H C -2.975 172.236 175.328 -0.195 0.000 1.026 76 H CA -1.037 54.884 56.048 -0.212 0.000 1.376 76 H CB 2.568 32.237 29.762 -0.154 0.000 1.882 76 H HN 0.293 nan 8.280 nan 0.000 0.479 77 P HA 0.199 nan 4.420 nan 0.000 0.287 77 P C -0.539 176.566 177.300 -0.324 0.000 1.270 77 P CA -0.611 62.130 63.100 -0.599 0.000 0.844 77 P CB 1.996 33.359 31.700 -0.561 0.000 1.068 78 V N 3.117 122.891 119.914 -0.234 0.000 2.673 78 V HA 0.035 4.154 4.120 -0.002 0.000 0.303 78 V C 0.914 176.932 176.094 -0.128 0.000 1.046 78 V CA 0.663 62.864 62.300 -0.166 0.000 1.126 78 V CB -0.153 31.608 31.823 -0.103 0.000 0.934 78 V HN 0.572 nan 8.190 nan 0.000 0.487 79 E N 3.306 123.451 120.200 -0.091 0.000 2.339 79 E HA 0.348 4.697 4.350 -0.002 0.000 0.262 79 E C 0.471 177.060 176.600 -0.019 0.000 0.934 79 E CA -0.722 55.645 56.400 -0.055 0.000 0.802 79 E CB 1.483 31.159 29.700 -0.040 0.000 1.275 79 E HN 0.615 nan 8.360 nan 0.000 0.427 80 E N 0.681 120.868 120.200 -0.021 0.000 2.153 80 E HA -0.188 4.160 4.350 -0.002 0.000 0.194 80 E C 0.860 177.465 176.600 0.008 0.000 0.988 80 E CA 1.282 57.672 56.400 -0.017 0.000 0.811 80 E CB -0.044 29.637 29.700 -0.032 0.000 0.746 80 E HN 0.416 nan 8.360 nan 0.000 0.466 81 E N 0.765 120.981 120.200 0.027 0.000 2.526 81 E HA -0.060 4.289 4.350 -0.002 0.000 0.198 81 E C 0.354 177.021 176.600 0.111 0.000 1.091 81 E CA 0.535 56.968 56.400 0.055 0.000 0.880 81 E CB 0.110 29.846 29.700 0.061 0.000 0.873 81 E HN 0.206 nan 8.360 nan 0.000 0.527 82 D N 0.582 121.059 120.400 0.128 0.000 2.389 82 D HA 0.096 4.734 4.640 -0.002 0.000 0.206 82 D C 0.296 176.739 176.300 0.239 0.000 1.055 82 D CA 0.110 54.257 54.000 0.245 0.000 0.856 82 D CB 0.131 41.059 40.800 0.213 0.000 0.957 82 D HN 0.184 nan 8.370 nan 0.000 0.509 83 A N 0.957 123.852 122.820 0.125 0.000 2.526 83 A HA 0.477 4.796 4.320 -0.002 0.000 0.267 83 A C 0.444 178.064 177.584 0.060 0.000 1.095 83 A CA 0.586 52.683 52.037 0.099 0.000 0.775 83 A CB -0.230 18.790 19.000 0.032 0.000 1.036 83 A HN 0.212 nan 8.150 nan 0.000 0.510 84 A N 2.357 125.208 122.820 0.053 0.000 2.438 84 A HA 0.732 5.051 4.320 -0.002 0.000 0.301 84 A C -0.273 177.207 177.584 -0.174 0.000 1.101 84 A CA -0.367 51.599 52.037 -0.117 0.000 0.621 84 A CB 0.211 19.044 19.000 -0.277 0.000 1.350 84 A HN 0.825 nan 8.150 nan 0.000 0.496 85 T N 0.888 115.278 114.554 -0.274 0.000 2.829 85 T HA 0.637 4.985 4.350 -0.002 0.000 0.282 85 T C -1.315 173.068 174.700 -0.528 0.000 0.990 85 T CA 0.354 62.284 62.100 -0.283 0.000 1.028 85 T CB 0.272 68.983 68.868 -0.262 0.000 0.951 85 T HN 0.347 nan 8.240 nan 0.000 0.460 86 Y N 1.543 121.695 120.300 -0.247 0.000 2.446 86 Y HA 0.603 5.152 4.550 -0.002 0.000 0.338 86 Y C -0.595 175.213 175.900 -0.154 0.000 1.055 86 Y CA -0.838 57.225 58.100 -0.061 0.000 1.101 86 Y CB 1.420 39.952 38.460 0.120 0.000 1.221 86 Y HN 0.577 nan 8.280 nan 0.000 0.460 87 Y N 0.601 121.235 120.300 0.557 0.000 2.492 87 Y HA 0.545 5.094 4.550 -0.002 0.000 0.346 87 Y C -0.442 175.684 175.900 0.378 0.000 0.997 87 Y CA -1.561 56.806 58.100 0.446 0.000 1.025 87 Y CB 1.476 40.176 38.460 0.401 0.000 1.263 87 Y HN 0.717 nan 8.280 nan 0.000 0.454 88 c N 1.530 120.198 118.600 0.113 0.000 2.391 88 c HA 0.838 5.407 4.570 -0.002 0.000 0.339 88 c C -0.695 173.252 174.090 -0.237 0.000 1.205 88 c CA -0.649 55.322 56.329 -0.597 0.000 1.937 88 c CB 1.356 43.085 42.510 -1.302 0.000 2.341 88 c HN 0.865 nan 8.230 nan 0.000 0.516 89 Q N 2.559 122.165 119.800 -0.324 0.000 2.289 89 Q HA 0.294 4.633 4.340 -0.002 0.000 0.270 89 Q C -1.482 174.310 176.000 -0.347 0.000 1.038 89 Q CA -0.003 55.571 55.803 -0.382 0.000 0.812 89 Q CB 2.166 30.528 28.738 -0.627 0.000 1.300 89 Q HN 0.990 nan 8.270 nan 0.000 0.427 90 Q N 2.267 121.891 119.800 -0.293 0.000 2.259 90 Q HA 0.288 4.626 4.340 -0.002 0.000 0.249 90 Q C -1.001 174.945 176.000 -0.089 0.000 0.914 90 Q CA 0.180 55.871 55.803 -0.188 0.000 0.904 90 Q CB 1.442 30.104 28.738 -0.128 0.000 1.213 90 Q HN 0.688 nan 8.270 nan 0.000 0.428 91 S N 3.222 118.897 115.700 -0.042 0.000 2.730 91 S HA 0.061 4.530 4.470 -0.002 0.000 0.244 91 S C 0.803 175.404 174.600 0.003 0.000 1.022 91 S CA -0.281 57.879 58.200 -0.067 0.000 1.014 91 S CB 0.110 63.199 63.200 -0.186 0.000 0.963 91 S HN 0.701 nan 8.310 nan 0.000 0.540 92 N N 3.002 121.733 118.700 0.053 0.000 2.142 92 N HA -0.059 4.680 4.740 -0.002 0.000 0.186 92 N C 0.445 175.959 175.510 0.007 0.000 1.023 92 N CA 1.171 54.232 53.050 0.019 0.000 0.852 92 N CB 0.313 38.852 38.487 0.085 0.000 0.998 92 N HN 0.701 nan 8.380 nan 0.000 0.424 93 E N -1.651 118.582 120.200 0.056 0.000 2.449 93 E HA 0.313 4.662 4.350 -0.002 0.000 0.278 93 E C -1.619 174.873 176.600 -0.181 0.000 0.992 93 E CA -0.890 55.496 56.400 -0.023 0.000 0.807 93 E CB 0.573 30.250 29.700 -0.038 0.000 1.350 93 E HN -0.168 nan 8.360 nan 0.000 0.462 94 D N 2.185 122.408 120.400 -0.295 0.000 2.348 94 D HA 0.260 4.899 4.640 -0.002 0.000 0.253 94 D C -2.115 174.001 176.300 -0.306 0.000 1.161 94 D CA -0.726 52.978 54.000 -0.493 0.000 0.876 94 D CB 0.816 41.415 40.800 -0.336 0.000 1.160 94 D HN 0.190 nan 8.370 nan 0.000 0.459 95 P HA 0.343 nan 4.420 nan 0.000 0.290 95 P C -0.855 176.185 177.300 -0.433 0.000 1.283 95 P CA -0.771 62.025 63.100 -0.507 0.000 0.869 95 P CB 0.570 32.109 31.700 -0.268 0.000 1.100 96 F N -0.162 119.743 119.950 -0.074 0.000 2.578 96 F HA 0.242 4.768 4.527 -0.002 0.000 0.376 96 F C 1.288 177.012 175.800 -0.128 0.000 1.085 96 F CA 0.487 58.410 58.000 -0.128 0.000 1.260 96 F CB -0.504 38.410 39.000 -0.144 0.000 1.095 96 F HN 0.068 nan 8.300 nan 0.000 0.573 97 T N 4.125 118.663 114.554 -0.027 0.000 2.856 97 T HA 0.604 4.953 4.350 -0.002 0.000 0.283 97 T C -0.777 173.796 174.700 -0.212 0.000 1.008 97 T CA -0.464 61.605 62.100 -0.051 0.000 0.997 97 T CB 0.856 69.709 68.868 -0.025 0.000 0.992 97 T HN 0.170 nan 8.240 nan 0.000 0.454 98 F N 0.677 120.609 119.950 -0.030 0.000 2.470 98 F HA 0.650 5.176 4.527 -0.002 0.000 0.329 98 F C 1.162 176.971 175.800 0.015 0.000 1.072 98 F CA -0.576 57.400 58.000 -0.040 0.000 0.989 98 F CB 1.289 40.206 39.000 -0.138 0.000 1.193 98 F HN 0.689 nan 8.300 nan 0.000 0.481 99 G N -0.281 108.680 108.800 0.268 0.000 2.580 99 G HA2 0.319 4.278 3.960 -0.002 0.000 0.278 99 G HA3 0.319 4.278 3.960 -0.002 0.000 0.278 99 G C 0.454 175.536 174.900 0.303 0.000 1.212 99 G CA -0.251 44.982 45.100 0.221 0.000 0.939 99 G HN 0.710 nan 8.290 nan 0.000 0.513 100 S N -1.003 114.829 115.700 0.221 0.000 2.607 100 S HA 0.368 4.836 4.470 -0.002 0.000 0.224 100 S C 1.294 176.030 174.600 0.226 0.000 0.969 100 S CA 0.461 58.784 58.200 0.205 0.000 0.927 100 S CB -0.837 62.443 63.200 0.134 0.000 0.772 100 S HN 2.264 nan 8.310 nan 0.000 0.533 101 G N -0.033 108.919 108.800 0.253 0.000 2.785 101 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.685 101 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.685 101 G C -0.562 174.339 174.900 0.001 0.000 1.480 101 G CA -0.394 44.684 45.100 -0.037 0.000 0.915 101 G HN 0.607 nan 8.290 nan 0.000 0.576 102 T N 1.367 115.899 114.554 -0.036 0.000 3.031 102 T HA 0.489 4.838 4.350 -0.002 0.000 0.305 102 T C -0.048 174.701 174.700 0.082 0.000 0.985 102 T CA -0.616 61.526 62.100 0.069 0.000 1.008 102 T CB 1.662 70.617 68.868 0.145 0.000 1.005 102 T HN 0.775 nan 8.240 nan 0.000 0.444 103 K N 2.929 123.368 120.400 0.065 0.000 2.258 103 K HA 0.562 4.881 4.320 -0.002 0.000 0.284 103 K C -0.854 175.820 176.600 0.123 0.000 1.051 103 K CA -0.727 55.606 56.287 0.077 0.000 0.923 103 K CB 0.433 32.965 32.500 0.053 0.000 1.046 103 K HN 0.402 nan 8.250 nan 0.000 0.474 104 L N 4.001 125.329 121.223 0.176 0.000 2.276 104 L HA 0.395 4.734 4.340 -0.002 0.000 0.286 104 L C -0.787 176.167 176.870 0.140 0.000 1.024 104 L CA 0.047 54.992 54.840 0.174 0.000 0.826 104 L CB 1.087 43.310 42.059 0.275 0.000 1.211 104 L HN 0.771 nan 8.230 nan 0.000 0.422 105 E N 5.050 125.323 120.200 0.121 0.000 2.204 105 E HA 0.366 4.715 4.350 -0.002 0.000 0.276 105 E C -1.063 175.609 176.600 0.121 0.000 0.974 105 E CA -0.878 55.603 56.400 0.136 0.000 0.815 105 E CB 1.271 31.074 29.700 0.171 0.000 1.119 105 E HN 0.520 nan 8.360 nan 0.000 0.393 106 I N 3.516 124.153 120.570 0.112 0.000 2.396 106 I HA 0.234 4.403 4.170 -0.002 0.000 0.292 106 I C 0.322 176.510 176.117 0.118 0.000 0.999 106 I CA -0.401 60.943 61.300 0.074 0.000 1.310 106 I CB 1.112 39.122 38.000 0.016 0.000 1.404 106 I HN 0.469 nan 8.210 nan 0.000 0.496 107 K N 6.032 126.476 120.400 0.073 0.000 2.143 107 K HA 0.563 4.882 4.320 -0.002 0.000 0.272 107 K C -0.182 176.345 176.600 -0.122 0.000 1.001 107 K CA -0.445 55.891 56.287 0.081 0.000 0.915 107 K CB 1.526 34.075 32.500 0.081 0.000 1.047 107 K HN 0.623 nan 8.250 nan 0.000 0.458 108 R N 0.457 120.715 120.500 -0.402 0.000 3.142 108 R HA 0.639 4.977 4.340 -0.002 0.000 0.260 108 R C -1.470 174.550 176.300 -0.466 0.000 1.129 108 R CA -1.034 54.786 56.100 -0.468 0.000 0.976 108 R CB 0.223 30.208 30.300 -0.525 0.000 1.396 108 R HN 0.453 nan 8.270 nan 0.000 0.434 109 A N 0.839 123.463 122.820 -0.328 0.000 2.363 109 A HA 0.377 4.696 4.320 -0.002 0.000 0.270 109 A C -0.831 176.694 177.584 -0.099 0.000 1.121 109 A CA -0.482 51.461 52.037 -0.157 0.000 0.800 109 A CB -0.140 18.809 19.000 -0.084 0.000 1.052 109 A HN 0.585 nan 8.150 nan 0.000 0.493 110 D N 0.909 121.346 120.400 0.062 0.000 2.525 110 D HA 0.378 5.016 4.640 -0.002 0.000 0.235 110 D C 0.127 176.514 176.300 0.144 0.000 1.137 110 D CA 1.602 55.712 54.000 0.184 0.000 0.868 110 D CB 0.643 41.490 40.800 0.078 0.000 1.180 110 D HN 0.739 nan 8.370 nan 0.000 0.465 111 A N 1.279 124.247 122.820 0.245 0.000 2.414 111 A HA 0.660 4.978 4.320 -0.002 0.000 0.286 111 A C -0.295 177.497 177.584 0.348 0.000 1.073 111 A CA -0.698 51.476 52.037 0.228 0.000 0.727 111 A CB 1.263 20.380 19.000 0.196 0.000 1.215 111 A HN 0.568 nan 8.150 nan 0.000 0.430 112 A N 4.257 127.246 122.820 0.281 0.000 2.407 112 A HA 0.720 5.039 4.320 -0.002 0.000 0.248 112 A C -1.962 175.782 177.584 0.267 0.000 1.082 112 A CA -1.101 51.126 52.037 0.317 0.000 0.785 112 A CB -0.330 18.794 19.000 0.206 0.000 1.020 112 A HN 0.631 nan 8.150 nan 0.000 0.489 113 P HA 0.229 nan 4.420 nan 0.000 0.274 113 P C -0.562 176.802 177.300 0.106 0.000 1.246 113 P CA -0.018 63.191 63.100 0.182 0.000 0.795 113 P CB 0.571 32.259 31.700 -0.021 0.000 1.006 114 T N 0.652 115.277 114.554 0.119 0.000 3.053 114 T HA 0.294 4.643 4.350 -0.002 0.000 0.363 114 T C 0.100 174.851 174.700 0.085 0.000 1.239 114 T CA -0.420 61.734 62.100 0.089 0.000 1.071 114 T CB -0.038 68.890 68.868 0.099 0.000 1.089 114 T HN 0.077 nan 8.240 nan 0.000 0.527 115 V N 3.176 123.112 119.914 0.036 0.000 2.686 115 V HA 0.521 4.640 4.120 -0.002 0.000 0.295 115 V C 0.340 176.457 176.094 0.039 0.000 1.055 115 V CA -0.510 61.804 62.300 0.024 0.000 1.050 115 V CB 1.053 32.842 31.823 -0.056 0.000 0.984 115 V HN 0.927 nan 8.190 nan 0.000 0.482 116 S N 4.987 120.736 115.700 0.082 0.000 2.668 116 S HA 0.615 5.084 4.470 -0.002 0.000 0.277 116 S C -0.725 173.838 174.600 -0.062 0.000 1.170 116 S CA -0.423 57.782 58.200 0.007 0.000 0.994 116 S CB 1.549 64.867 63.200 0.197 0.000 1.051 116 S HN 0.661 nan 8.310 nan 0.000 0.484 117 I N 2.895 123.311 120.570 -0.258 0.000 2.498 117 I HA 0.714 4.882 4.170 -0.002 0.000 0.301 117 I C -1.731 174.104 176.117 -0.470 0.000 0.984 117 I CA -1.054 60.166 61.300 -0.134 0.000 1.204 117 I CB 0.861 38.900 38.000 0.064 0.000 1.362 117 I HN 0.592 nan 8.210 nan 0.000 0.471 118 F N 6.613 126.536 119.950 -0.046 0.000 2.547 118 F HA 0.571 5.097 4.527 -0.002 0.000 0.316 118 F C -2.321 173.313 175.800 -0.277 0.000 1.121 118 F CA -2.162 55.733 58.000 -0.176 0.000 0.911 118 F CB 1.344 40.250 39.000 -0.156 0.000 1.179 118 F HN 0.259 nan 8.300 nan 0.000 0.443 119 P HA 0.358 nan 4.420 nan 0.000 0.279 119 P C -2.723 174.424 177.300 -0.255 0.000 1.276 119 P CA -1.842 60.929 63.100 -0.548 0.000 0.801 119 P CB 0.091 31.210 31.700 -0.968 0.000 1.127 120 P HA 0.104 nan 4.420 nan 0.000 0.271 120 P C -0.244 176.940 177.300 -0.193 0.000 1.216 120 P CA 0.022 62.944 63.100 -0.297 0.000 0.771 120 P CB 0.035 31.427 31.700 -0.513 0.000 0.864 121 S N 1.229 116.846 115.700 -0.139 0.000 2.579 121 S HA 0.051 4.520 4.470 -0.002 0.000 0.275 121 S C 1.303 175.854 174.600 -0.081 0.000 1.345 121 S CA -0.243 57.904 58.200 -0.089 0.000 1.031 121 S CB 0.060 63.218 63.200 -0.071 0.000 0.892 121 S HN 0.451 nan 8.310 nan 0.000 0.529 122 S N 1.846 117.517 115.700 -0.048 0.000 2.359 122 S HA -0.218 4.251 4.470 -0.002 0.000 0.224 122 S C 1.573 176.151 174.600 -0.036 0.000 1.035 122 S CA 1.552 59.734 58.200 -0.031 0.000 1.018 122 S CB -0.746 62.446 63.200 -0.013 0.000 0.876 122 S HN 0.825 nan 8.310 nan 0.000 0.448 123 E N 1.447 121.625 120.200 -0.037 0.000 2.048 123 E HA -0.254 4.094 4.350 -0.002 0.000 0.202 123 E C 2.309 178.881 176.600 -0.047 0.000 1.021 123 E CA 1.698 58.076 56.400 -0.036 0.000 0.825 123 E CB -0.339 29.339 29.700 -0.036 0.000 0.756 123 E HN 0.595 nan 8.360 nan 0.000 0.454 124 Q N 0.192 119.952 119.800 -0.066 0.000 2.061 124 Q HA -0.205 4.133 4.340 -0.002 0.000 0.204 124 Q C 2.284 178.236 176.000 -0.081 0.000 0.984 124 Q CA 1.341 57.096 55.803 -0.081 0.000 0.846 124 Q CB -0.160 28.510 28.738 -0.112 0.000 0.902 124 Q HN 0.318 nan 8.270 nan 0.000 0.421 125 L N 0.010 121.180 121.223 -0.089 0.000 2.042 125 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 125 L C 2.451 179.303 176.870 -0.031 0.000 1.076 125 L CA 1.635 56.433 54.840 -0.070 0.000 0.749 125 L CB -0.689 41.338 42.059 -0.054 0.000 0.893 125 L HN 0.304 nan 8.230 nan 0.000 0.432 126 T N -1.162 113.378 114.554 -0.025 0.000 2.778 126 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 126 T C 1.557 176.249 174.700 -0.014 0.000 1.050 126 T CA 1.650 63.742 62.100 -0.013 0.000 1.137 126 T CB -0.188 68.672 68.868 -0.013 0.000 0.860 126 T HN 0.270 nan 8.240 nan 0.000 0.468 127 S N 0.255 115.941 115.700 -0.024 0.000 2.618 127 S HA 0.440 4.909 4.470 -0.002 0.000 0.242 127 S C 1.494 176.080 174.600 -0.023 0.000 0.972 127 S CA 0.093 58.279 58.200 -0.022 0.000 1.004 127 S CB -0.014 63.169 63.200 -0.027 0.000 0.778 127 S HN 0.744 nan 8.310 nan 0.000 0.459 128 G N 1.058 109.847 108.800 -0.018 0.000 2.198 128 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.260 128 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.260 128 G C 0.186 175.071 174.900 -0.026 0.000 1.025 128 G CA -0.045 45.048 45.100 -0.012 0.000 0.769 128 G HN 0.877 nan 8.290 nan 0.000 0.507 129 G N -1.445 107.323 108.800 -0.052 0.000 2.571 129 G HA2 0.905 4.864 3.960 -0.002 0.000 0.304 129 G HA3 0.905 4.864 3.960 -0.002 0.000 0.304 129 G C -0.572 174.244 174.900 -0.140 0.000 1.314 129 G CA -0.054 44.999 45.100 -0.079 0.000 0.975 129 G HN 1.656 nan 8.290 nan 0.000 0.485 130 A N 0.887 123.596 122.820 -0.185 0.000 2.446 130 A HA 0.738 5.057 4.320 -0.002 0.000 0.282 130 A C -0.389 177.009 177.584 -0.310 0.000 1.102 130 A CA -0.487 51.340 52.037 -0.349 0.000 0.737 130 A CB 1.424 20.104 19.000 -0.534 0.000 1.212 130 A HN 0.711 nan 8.150 nan 0.000 0.434 131 S N 1.371 116.895 115.700 -0.293 0.000 2.566 131 S HA 0.491 4.959 4.470 -0.002 0.000 0.324 131 S C -0.220 174.232 174.600 -0.246 0.000 1.081 131 S CA -0.399 57.653 58.200 -0.247 0.000 1.105 131 S CB 1.158 64.248 63.200 -0.184 0.000 0.981 131 S HN 0.611 nan 8.310 nan 0.000 0.464 132 V N 4.620 124.374 119.914 -0.268 0.000 2.406 132 V HA 0.400 4.519 4.120 -0.002 0.000 0.272 132 V C 0.045 176.109 176.094 -0.051 0.000 1.043 132 V CA -0.561 61.664 62.300 -0.125 0.000 0.915 132 V CB 1.253 33.021 31.823 -0.091 0.000 0.988 132 V HN 0.598 nan 8.190 nan 0.000 0.466 133 V N 4.230 124.182 119.914 0.063 0.000 2.483 133 V HA 0.431 4.550 4.120 -0.002 0.000 0.295 133 V C -0.156 176.004 176.094 0.110 0.000 1.035 133 V CA -0.418 61.878 62.300 -0.007 0.000 0.896 133 V CB 1.795 33.428 31.823 -0.317 0.000 0.986 133 V HN 0.998 nan 8.190 nan 0.000 0.447 134 c N 6.121 124.754 118.600 0.055 0.000 2.364 134 c HA 0.688 5.257 4.570 -0.002 0.000 0.324 134 c C -0.890 173.158 174.090 -0.069 0.000 1.234 134 c CA -0.701 55.632 56.329 0.008 0.000 1.417 134 c CB 0.061 42.540 42.510 -0.051 0.000 2.101 134 c HN 0.677 nan 8.230 nan 0.000 0.466 135 F N 6.064 126.115 119.950 0.168 0.000 2.404 135 F HA 0.596 5.122 4.527 -0.002 0.000 0.354 135 F C -0.035 175.797 175.800 0.053 0.000 1.122 135 F CA -0.941 57.126 58.000 0.111 0.000 1.080 135 F CB 1.275 40.379 39.000 0.173 0.000 1.131 135 F HN 0.274 nan 8.300 nan 0.000 0.471 136 L N 5.165 126.516 121.223 0.214 0.000 2.335 136 L HA 0.374 4.713 4.340 -0.002 0.000 0.268 136 L C -0.280 176.747 176.870 0.261 0.000 1.037 136 L CA -0.313 54.583 54.840 0.093 0.000 0.895 136 L CB -0.063 41.899 42.059 -0.162 0.000 1.266 136 L HN 0.388 nan 8.230 nan 0.000 0.439 137 N N 2.375 121.224 118.700 0.249 0.000 2.508 137 N HA 0.255 4.994 4.740 -0.002 0.000 0.285 137 N C -0.025 175.672 175.510 0.313 0.000 1.144 137 N CA -0.537 52.667 53.050 0.257 0.000 0.978 137 N CB 0.621 39.187 38.487 0.131 0.000 1.180 137 N HN 0.321 nan 8.380 nan 0.000 0.484 138 N N 0.133 118.977 118.700 0.240 0.000 2.686 138 N HA -0.218 4.520 4.740 -0.002 0.000 0.261 138 N C -0.724 174.963 175.510 0.295 0.000 1.001 138 N CA 0.768 53.925 53.050 0.178 0.000 0.764 138 N CB -1.698 36.859 38.487 0.118 0.000 0.898 138 N HN 0.465 nan 8.380 nan 0.000 0.544 139 F N -1.782 118.311 119.950 0.238 0.000 2.535 139 F HA 0.875 5.401 4.527 -0.002 0.000 0.367 139 F C -0.016 176.052 175.800 0.446 0.000 1.096 139 F CA -1.549 56.632 58.000 0.302 0.000 1.088 139 F CB 0.940 40.087 39.000 0.246 0.000 1.387 139 F HN 0.054 nan 8.300 nan 0.000 0.494 140 Y N 0.355 120.968 120.300 0.522 0.000 2.458 140 Y HA 0.339 4.887 4.550 -0.002 0.000 0.330 140 Y C -3.065 172.974 175.900 0.232 0.000 1.292 140 Y CA -2.096 56.199 58.100 0.325 0.000 1.262 140 Y CB 1.266 39.837 38.460 0.185 0.000 1.324 140 Y HN 0.525 nan 8.280 nan 0.000 0.468 141 P HA 0.120 nan 4.420 nan 0.000 0.275 141 P C 0.041 177.224 177.300 -0.194 0.000 1.270 141 P CA -0.068 62.535 63.100 -0.829 0.000 0.791 141 P CB 1.094 32.452 31.700 -0.569 0.000 1.089 142 K N -0.656 119.437 120.400 -0.511 0.000 2.280 142 K HA -0.096 4.223 4.320 -0.002 0.000 0.202 142 K C 0.059 176.715 176.600 0.093 0.000 1.047 142 K CA 0.923 56.930 56.287 -0.467 0.000 0.942 142 K CB -0.250 31.611 32.500 -1.066 0.000 0.739 142 K HN 0.374 nan 8.250 nan 0.000 0.457 143 D N 1.254 121.680 120.400 0.044 0.000 2.359 143 D HA 0.105 4.744 4.640 -0.002 0.000 0.250 143 D C -0.572 175.868 176.300 0.234 0.000 1.264 143 D CA 0.505 54.571 54.000 0.109 0.000 0.911 143 D CB 0.355 41.174 40.800 0.032 0.000 1.056 143 D HN 0.193 nan 8.370 nan 0.000 0.499 144 I N 1.948 122.627 120.570 0.183 0.000 2.894 144 I HA 0.229 4.397 4.170 -0.002 0.000 0.302 144 I C -0.583 175.532 176.117 -0.005 0.000 1.188 144 I CA -0.750 60.511 61.300 -0.065 0.000 1.014 144 I CB 2.202 39.903 38.000 -0.499 0.000 1.242 144 I HN 0.071 nan 8.210 nan 0.000 0.430 145 N N 3.662 122.307 118.700 -0.091 0.000 2.471 145 N HA 0.702 5.441 4.740 -0.002 0.000 0.288 145 N C -1.668 173.770 175.510 -0.119 0.000 1.220 145 N CA -0.578 52.448 53.050 -0.040 0.000 0.893 145 N CB 2.585 41.056 38.487 -0.026 0.000 1.256 145 N HN 0.146 nan 8.380 nan 0.000 0.534 146 V N 1.397 121.262 119.914 -0.082 0.000 2.655 146 V HA 0.262 4.381 4.120 -0.002 0.000 0.301 146 V C -0.555 175.479 176.094 -0.099 0.000 1.082 146 V CA -0.732 61.473 62.300 -0.158 0.000 0.899 146 V CB 2.053 33.770 31.823 -0.176 0.000 1.014 146 V HN 0.550 nan 8.190 nan 0.000 0.429 147 K N 3.250 123.552 120.400 -0.163 0.000 2.270 147 K HA 0.547 4.866 4.320 -0.002 0.000 0.255 147 K C -1.785 174.722 176.600 -0.155 0.000 0.936 147 K CA -0.587 55.657 56.287 -0.071 0.000 0.809 147 K CB 1.827 34.296 32.500 -0.052 0.000 1.131 147 K HN 0.619 nan 8.250 nan 0.000 0.427 148 W N 2.761 124.048 121.300 -0.021 0.000 2.573 148 W HA 0.396 5.055 4.660 -0.001 0.000 0.326 148 W C -0.294 176.208 176.519 -0.027 0.000 1.049 148 W CA -0.570 56.767 57.345 -0.013 0.000 1.220 148 W CB 1.647 31.109 29.460 0.003 0.000 1.373 148 W HN 0.291 nan 8.180 nan 0.000 0.507 149 K N 3.751 124.283 120.400 0.222 0.000 2.443 149 K HA 0.580 4.899 4.320 -0.002 0.000 0.252 149 K C -1.058 175.557 176.600 0.025 0.000 0.933 149 K CA -0.632 55.699 56.287 0.075 0.000 0.792 149 K CB 1.907 34.404 32.500 -0.004 0.000 1.185 149 K HN 0.340 nan 8.250 nan 0.000 0.425 150 I N 2.867 123.386 120.570 -0.086 0.000 2.410 150 I HA 0.152 4.321 4.170 -0.002 0.000 0.286 150 I C -0.702 175.249 176.117 -0.277 0.000 1.009 150 I CA -0.552 60.567 61.300 -0.302 0.000 1.111 150 I CB 1.742 39.519 38.000 -0.371 0.000 1.262 150 I HN 0.699 nan 8.210 nan 0.000 0.443 151 D N 5.477 125.696 120.400 -0.302 0.000 2.723 151 D HA -0.183 4.456 4.640 -0.002 0.000 0.236 151 D C 1.095 177.339 176.300 -0.094 0.000 1.138 151 D CA 1.766 55.674 54.000 -0.152 0.000 0.676 151 D CB -0.786 40.024 40.800 0.016 0.000 1.069 151 D HN 1.125 nan 8.370 nan 0.000 0.430 152 G N -1.820 106.919 108.800 -0.102 0.000 2.417 152 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.233 152 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.233 152 G C 0.536 175.408 174.900 -0.047 0.000 1.103 152 G CA 0.450 45.512 45.100 -0.065 0.000 0.647 152 G HN 0.691 nan 8.290 nan 0.000 0.512 153 S N 0.935 116.607 115.700 -0.046 0.000 2.586 153 S HA 0.514 4.982 4.470 -0.002 0.000 0.274 153 S C 0.081 174.669 174.600 -0.021 0.000 1.281 153 S CA -0.183 58.001 58.200 -0.028 0.000 1.035 153 S CB 2.039 65.227 63.200 -0.021 0.000 0.962 153 S HN 0.622 nan 8.310 nan 0.000 0.512 154 E N 1.196 121.396 120.200 -0.000 0.000 2.344 154 E HA 0.158 4.507 4.350 -0.002 0.000 0.270 154 E C -0.245 176.373 176.600 0.031 0.000 1.021 154 E CA -0.533 55.884 56.400 0.027 0.000 0.887 154 E CB 0.524 30.241 29.700 0.028 0.000 0.997 154 E HN 0.313 nan 8.360 nan 0.000 0.429 155 R N 2.814 123.354 120.500 0.067 0.000 2.229 155 R HA 0.091 4.430 4.340 -0.002 0.000 0.328 155 R C 0.158 176.495 176.300 0.062 0.000 1.009 155 R CA -0.053 56.073 56.100 0.044 0.000 0.864 155 R CB 0.763 31.082 30.300 0.032 0.000 1.085 155 R HN 0.617 nan 8.270 nan 0.000 0.453 156 Q N 2.461 122.279 119.800 0.031 0.000 2.042 156 Q HA 0.129 4.468 4.340 -0.002 0.000 0.194 156 Q C 0.007 176.020 176.000 0.023 0.000 0.978 156 Q CA 0.976 56.800 55.803 0.035 0.000 0.828 156 Q CB -0.241 28.511 28.738 0.024 0.000 0.901 156 Q HN 0.623 nan 8.270 nan 0.000 0.461 157 N N 0.012 118.713 118.700 0.002 0.000 2.463 157 N HA 0.398 5.137 4.740 -0.002 0.000 0.270 157 N C 0.572 176.055 175.510 -0.045 0.000 1.205 157 N CA 0.310 53.353 53.050 -0.011 0.000 0.974 157 N CB 1.132 39.615 38.487 -0.007 0.000 1.197 157 N HN 0.516 nan 8.380 nan 0.000 0.504 158 G N -1.374 107.395 108.800 -0.051 0.000 2.176 158 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.232 158 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.232 158 G C -0.285 174.537 174.900 -0.129 0.000 0.986 158 G CA 0.125 45.171 45.100 -0.090 0.000 0.643 158 G HN 0.512 nan 8.290 nan 0.000 0.522 159 V N 0.900 120.762 119.914 -0.087 0.000 2.567 159 V HA 0.753 4.871 4.120 -0.002 0.000 0.289 159 V C 0.587 176.673 176.094 -0.015 0.000 1.049 159 V CA -0.616 61.640 62.300 -0.074 0.000 0.969 159 V CB 1.810 33.646 31.823 0.021 0.000 0.995 159 V HN 0.284 nan 8.190 nan 0.000 0.471 160 L N 4.440 125.656 121.223 -0.012 0.000 2.471 160 L HA 0.508 4.846 4.340 -0.002 0.000 0.263 160 L C -0.743 176.135 176.870 0.013 0.000 0.985 160 L CA -0.430 54.417 54.840 0.012 0.000 0.868 160 L CB 1.569 43.623 42.059 -0.007 0.000 1.203 160 L HN 0.627 nan 8.230 nan 0.000 0.429 161 N N 1.557 120.267 118.700 0.016 0.000 2.473 161 N HA 0.432 5.171 4.740 -0.002 0.000 0.291 161 N C -0.689 174.774 175.510 -0.078 0.000 1.083 161 N CA -0.290 52.682 53.050 -0.129 0.000 0.951 161 N CB 2.328 40.652 38.487 -0.272 0.000 1.164 161 N HN 0.350 nan 8.380 nan 0.000 0.480 162 S N 1.482 117.069 115.700 -0.188 0.000 2.736 162 S HA 0.398 4.867 4.470 -0.002 0.000 0.285 162 S C -1.252 173.342 174.600 -0.010 0.000 1.163 162 S CA -0.778 57.445 58.200 0.038 0.000 1.025 162 S CB 0.457 63.701 63.200 0.072 0.000 1.030 162 S HN 0.392 nan 8.310 nan 0.000 0.486 163 W N 2.381 123.762 121.300 0.135 0.000 2.375 163 W HA 0.360 5.018 4.660 -0.003 0.000 0.336 163 W C 0.706 177.312 176.519 0.145 0.000 1.160 163 W CA -0.656 56.787 57.345 0.164 0.000 1.266 163 W CB 1.802 31.348 29.460 0.143 0.000 1.195 163 W HN 0.429 nan 8.180 nan 0.000 0.599 164 T N 2.000 116.784 114.554 0.383 0.000 2.934 164 T HA 0.105 4.453 4.350 -0.002 0.000 0.283 164 T C -0.192 174.678 174.700 0.284 0.000 1.005 164 T CA -0.457 61.789 62.100 0.243 0.000 1.041 164 T CB 0.878 69.834 68.868 0.147 0.000 1.042 164 T HN 0.178 nan 8.240 nan 0.000 0.505 165 D N 1.676 122.175 120.400 0.165 0.000 2.344 165 D HA 0.100 4.739 4.640 -0.002 0.000 0.244 165 D C 0.292 176.557 176.300 -0.059 0.000 1.134 165 D CA -0.100 53.980 54.000 0.134 0.000 0.930 165 D CB 0.782 41.627 40.800 0.076 0.000 1.175 165 D HN 0.477 nan 8.370 nan 0.000 0.437 166 Q N 1.275 120.910 119.800 -0.275 0.000 2.308 166 Q HA -0.105 4.234 4.340 -0.002 0.000 0.313 166 Q C -0.547 175.273 176.000 -0.300 0.000 1.075 166 Q CA 0.362 55.767 55.803 -0.664 0.000 0.995 166 Q CB 0.405 28.802 28.738 -0.568 0.000 1.107 166 Q HN 0.315 nan 8.270 nan 0.000 0.380 167 D N 0.955 121.188 120.400 -0.278 0.000 2.423 167 D HA -0.027 4.612 4.640 -0.002 0.000 0.238 167 D C 0.311 176.548 176.300 -0.106 0.000 1.142 167 D CA 0.480 54.394 54.000 -0.142 0.000 0.884 167 D CB 0.898 41.629 40.800 -0.115 0.000 1.199 167 D HN 0.395 nan 8.370 nan 0.000 0.438 168 S N 1.771 117.433 115.700 -0.063 0.000 2.496 168 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 168 S C 1.467 176.047 174.600 -0.034 0.000 0.996 168 S CA 0.335 58.512 58.200 -0.038 0.000 0.927 168 S CB 0.118 63.306 63.200 -0.019 0.000 0.774 168 S HN 0.437 nan 8.310 nan 0.000 0.524 169 K N 1.277 121.653 120.400 -0.040 0.000 2.168 169 K HA 0.038 4.357 4.320 -0.002 0.000 0.201 169 K C 0.662 177.237 176.600 -0.042 0.000 1.049 169 K CA 1.273 57.540 56.287 -0.033 0.000 0.974 169 K CB -0.048 32.437 32.500 -0.026 0.000 0.792 169 K HN 0.409 nan 8.250 nan 0.000 0.463 170 D N -1.160 119.209 120.400 -0.053 0.000 2.540 170 D HA 0.061 4.700 4.640 -0.002 0.000 0.229 170 D C -0.365 175.884 176.300 -0.085 0.000 1.250 170 D CA -0.177 53.788 54.000 -0.059 0.000 0.817 170 D CB 0.456 41.232 40.800 -0.040 0.000 1.060 170 D HN -0.140 nan 8.370 nan 0.000 0.508 171 S N -0.549 115.089 115.700 -0.103 0.000 3.533 171 S HA -0.178 4.291 4.470 -0.002 0.000 0.347 171 S C 0.500 175.012 174.600 -0.147 0.000 1.101 171 S CA 1.125 59.243 58.200 -0.136 0.000 1.009 171 S CB -2.657 60.473 63.200 -0.117 0.000 0.916 171 S HN 0.858 nan 8.310 nan 0.000 0.496 172 T N -1.584 112.878 114.554 -0.155 0.000 2.952 172 T HA 0.770 5.119 4.350 -0.002 0.000 0.286 172 T C -0.329 174.192 174.700 -0.299 0.000 1.024 172 T CA -0.744 61.300 62.100 -0.093 0.000 1.029 172 T CB 1.187 70.056 68.868 0.002 0.000 1.094 172 T HN 0.151 nan 8.240 nan 0.000 0.515 173 Y N -0.332 119.806 120.300 -0.269 0.000 2.534 173 Y HA 0.691 5.239 4.550 -0.002 0.000 0.329 173 Y C 0.690 176.304 175.900 -0.475 0.000 1.154 173 Y CA -0.773 57.086 58.100 -0.401 0.000 1.192 173 Y CB 2.344 40.466 38.460 -0.564 0.000 1.275 173 Y HN 0.761 nan 8.280 nan 0.000 0.491 174 S N 1.962 117.698 115.700 0.059 0.000 2.546 174 S HA 0.662 5.131 4.470 -0.002 0.000 0.274 174 S C -1.373 173.436 174.600 0.349 0.000 1.121 174 S CA -0.858 57.508 58.200 0.277 0.000 0.887 174 S CB 1.765 65.052 63.200 0.144 0.000 1.094 174 S HN 0.618 nan 8.310 nan 0.000 0.474 175 M N 2.576 122.381 119.600 0.342 0.000 2.484 175 M HA 0.560 5.039 4.480 -0.002 0.000 0.289 175 M C -1.559 174.753 176.300 0.020 0.000 1.206 175 M CA -0.428 54.858 55.300 -0.023 0.000 0.892 175 M CB 2.116 34.493 32.600 -0.372 0.000 1.712 175 M HN 0.712 nan 8.290 nan 0.000 0.462 176 S N 2.342 118.020 115.700 -0.037 0.000 2.561 176 S HA 0.655 5.124 4.470 -0.002 0.000 0.303 176 S C -1.222 173.359 174.600 -0.031 0.000 1.110 176 S CA -0.485 57.783 58.200 0.113 0.000 1.034 176 S CB 1.879 65.260 63.200 0.301 0.000 1.010 176 S HN 0.707 nan 8.310 nan 0.000 0.482 177 S N 2.687 118.396 115.700 0.015 0.000 2.482 177 S HA 0.764 5.233 4.470 -0.002 0.000 0.303 177 S C -0.958 173.755 174.600 0.189 0.000 1.091 177 S CA -0.371 57.892 58.200 0.105 0.000 1.057 177 S CB 1.218 64.544 63.200 0.210 0.000 1.031 177 S HN 0.840 nan 8.310 nan 0.000 0.485 178 T N 5.068 119.669 114.554 0.078 0.000 2.890 178 T HA 0.370 4.719 4.350 -0.002 0.000 0.295 178 T C -1.048 173.484 174.700 -0.280 0.000 0.993 178 T CA -0.454 61.604 62.100 -0.070 0.000 0.979 178 T CB 1.045 69.858 68.868 -0.092 0.000 0.967 178 T HN 0.541 nan 8.240 nan 0.000 0.441 179 L N 3.957 124.782 121.223 -0.663 0.000 2.265 179 L HA 0.578 4.917 4.340 -0.002 0.000 0.288 179 L C -0.240 176.354 176.870 -0.460 0.000 1.058 179 L CA 0.363 54.725 54.840 -0.797 0.000 0.809 179 L CB 0.699 41.873 42.059 -1.475 0.000 1.179 179 L HN 0.599 nan 8.230 nan 0.000 0.429 180 T N 7.019 121.396 114.554 -0.296 0.000 2.772 180 T HA 0.664 5.013 4.350 -0.002 0.000 0.288 180 T C -0.224 174.386 174.700 -0.150 0.000 0.994 180 T CA -0.292 61.687 62.100 -0.202 0.000 0.951 180 T CB 0.517 69.299 68.868 -0.143 0.000 0.933 180 T HN 0.485 nan 8.240 nan 0.000 0.447 181 L N 1.580 122.725 121.223 -0.129 0.000 2.230 181 L HA 0.796 5.135 4.340 -0.002 0.000 0.255 181 L C 0.766 177.613 176.870 -0.039 0.000 1.039 181 L CA -1.401 53.405 54.840 -0.056 0.000 0.846 181 L CB 1.141 43.204 42.059 0.006 0.000 1.419 181 L HN 0.530 nan 8.230 nan 0.000 0.435 182 T N -3.672 110.888 114.554 0.011 0.000 2.918 182 T HA 0.238 4.587 4.350 -0.002 0.000 0.283 182 T C 0.716 175.455 174.700 0.065 0.000 1.001 182 T CA -0.670 61.441 62.100 0.017 0.000 1.041 182 T CB 1.550 70.433 68.868 0.026 0.000 1.028 182 T HN 0.735 nan 8.240 nan 0.000 0.511 183 K N 0.574 121.003 120.400 0.049 0.000 2.152 183 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 183 K C 1.037 177.733 176.600 0.159 0.000 1.048 183 K CA 2.173 58.522 56.287 0.102 0.000 0.933 183 K CB -0.405 32.129 32.500 0.057 0.000 0.721 183 K HN 0.711 nan 8.250 nan 0.000 0.447 184 D N 0.531 120.997 120.400 0.109 0.000 2.103 184 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 184 D C 1.642 178.021 176.300 0.131 0.000 0.978 184 D CA 1.374 55.434 54.000 0.099 0.000 0.829 184 D CB -0.020 40.818 40.800 0.064 0.000 0.981 184 D HN 0.382 nan 8.370 nan 0.000 0.464 185 E N -0.442 119.847 120.200 0.149 0.000 2.110 185 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 185 E C 1.757 178.541 176.600 0.307 0.000 0.988 185 E CA 0.648 57.168 56.400 0.200 0.000 0.804 185 E CB -0.194 29.596 29.700 0.150 0.000 0.745 185 E HN 0.381 nan 8.360 nan 0.000 0.458 186 Y N 2.187 122.577 120.300 0.151 0.000 2.133 186 Y HA -0.165 4.384 4.550 -0.002 0.000 0.287 186 Y C 2.011 178.062 175.900 0.252 0.000 1.134 186 Y CA 1.438 59.654 58.100 0.193 0.000 1.133 186 Y CB 0.136 38.618 38.460 0.037 0.000 0.987 186 Y HN -0.123 nan 8.280 nan 0.000 0.502 187 E N 0.733 121.020 120.200 0.145 0.000 2.409 187 E HA -0.171 4.178 4.350 -0.002 0.000 0.198 187 E C 1.226 177.819 176.600 -0.011 0.000 1.024 187 E CA 0.986 57.404 56.400 0.030 0.000 0.861 187 E CB -0.301 29.461 29.700 0.104 0.000 0.788 187 E HN 0.650 nan 8.360 nan 0.000 0.521 188 R N -0.034 120.478 120.500 0.020 0.000 2.694 188 R HA 0.229 4.568 4.340 -0.002 0.000 0.334 188 R C -0.585 175.507 176.300 -0.347 0.000 1.143 188 R CA -0.082 55.953 56.100 -0.109 0.000 1.073 188 R CB -0.039 30.207 30.300 -0.090 0.000 1.366 188 R HN -0.032 nan 8.270 nan 0.000 0.577 189 H N -1.783 117.225 119.070 -0.102 0.000 3.064 189 H HA 0.221 4.776 4.556 -0.002 0.000 0.352 189 H C -0.703 174.469 175.328 -0.260 0.000 1.260 189 H CA -0.856 55.076 56.048 -0.194 0.000 1.160 189 H CB 1.892 31.505 29.762 -0.248 0.000 1.879 189 H HN 0.023 nan 8.280 nan 0.000 0.544 190 N N -0.212 118.371 118.700 -0.195 0.000 2.646 190 N HA 0.006 4.745 4.740 -0.002 0.000 0.214 190 N C -0.312 175.000 175.510 -0.331 0.000 1.042 190 N CA 0.650 53.585 53.050 -0.192 0.000 0.925 190 N CB 0.685 39.102 38.487 -0.117 0.000 1.383 190 N HN 0.459 nan 8.380 nan 0.000 0.439 191 S N -0.197 115.248 115.700 -0.426 0.000 2.475 191 S HA 0.386 4.855 4.470 -0.002 0.000 0.281 191 S C -1.215 172.946 174.600 -0.731 0.000 1.198 191 S CA -0.568 57.364 58.200 -0.447 0.000 1.063 191 S CB 0.317 63.366 63.200 -0.251 0.000 0.972 191 S HN 0.186 nan 8.310 nan 0.000 0.486 192 Y N 1.596 121.624 120.300 -0.454 0.000 2.338 192 Y HA 0.446 4.995 4.550 -0.002 0.000 0.328 192 Y C 0.565 176.356 175.900 -0.182 0.000 0.965 192 Y CA -0.622 57.288 58.100 -0.317 0.000 1.208 192 Y CB 2.047 40.230 38.460 -0.462 0.000 1.132 192 Y HN 0.655 nan 8.280 nan 0.000 0.469 193 T N 2.919 117.505 114.554 0.053 0.000 2.855 193 T HA 0.398 4.747 4.350 -0.002 0.000 0.281 193 T C -1.165 173.451 174.700 -0.140 0.000 1.007 193 T CA -0.523 61.561 62.100 -0.028 0.000 1.009 193 T CB 1.099 69.924 68.868 -0.071 0.000 0.983 193 T HN 0.732 nan 8.240 nan 0.000 0.455 194 c N 5.260 123.642 118.600 -0.363 0.000 2.346 194 c HA 0.709 5.278 4.570 -0.002 0.000 0.326 194 c C -0.584 173.233 174.090 -0.455 0.000 1.224 194 c CA -0.541 55.313 56.329 -0.792 0.000 1.408 194 c CB -0.792 41.091 42.510 -1.045 0.000 2.089 194 c HN 1.027 nan 8.230 nan 0.000 0.456 195 E N 4.774 124.736 120.200 -0.397 0.000 2.248 195 E HA 0.744 5.092 4.350 -0.002 0.000 0.267 195 E C -0.981 175.472 176.600 -0.244 0.000 0.877 195 E CA -0.663 55.584 56.400 -0.255 0.000 0.759 195 E CB 1.944 31.544 29.700 -0.168 0.000 1.182 195 E HN 0.791 nan 8.360 nan 0.000 0.418 196 A N 2.459 125.148 122.820 -0.217 0.000 2.312 196 A HA 0.671 4.990 4.320 -0.002 0.000 0.326 196 A C -0.410 177.063 177.584 -0.186 0.000 1.172 196 A CA -0.543 51.352 52.037 -0.236 0.000 0.821 196 A CB 1.229 20.051 19.000 -0.297 0.000 1.166 196 A HN 0.658 nan 8.150 nan 0.000 0.493 197 T N 0.588 115.034 114.554 -0.180 0.000 2.876 197 T HA 0.472 4.820 4.350 -0.002 0.000 0.289 197 T C -0.828 173.807 174.700 -0.109 0.000 1.014 197 T CA -0.467 61.572 62.100 -0.102 0.000 0.986 197 T CB 1.148 69.986 68.868 -0.050 0.000 1.021 197 T HN 0.565 nan 8.240 nan 0.000 0.458 198 H N 3.236 122.292 119.070 -0.023 0.000 2.746 198 H HA 0.324 4.878 4.556 -0.002 0.000 0.269 198 H C 0.815 176.148 175.328 0.008 0.000 1.248 198 H CA -0.265 55.783 56.048 0.000 0.000 1.258 198 H CB 0.264 30.041 29.762 0.024 0.000 1.441 198 H HN 0.636 nan 8.280 nan 0.000 0.508 199 K N 0.774 121.259 120.400 0.142 0.000 9.541 199 K HA -0.294 4.025 4.320 -0.002 0.000 0.451 199 K C 1.099 177.735 176.600 0.060 0.000 0.496 199 K CA 2.503 58.840 56.287 0.083 0.000 1.598 199 K CB -1.274 31.271 32.500 0.075 0.000 0.800 199 K HN 0.531 nan 8.250 nan 0.000 1.128 200 T N 0.524 115.114 114.554 0.059 0.000 3.309 200 T HA 0.097 4.446 4.350 -0.002 0.000 0.182 200 T C 0.133 174.862 174.700 0.049 0.000 0.697 200 T CA 0.700 62.825 62.100 0.042 0.000 2.501 200 T CB -0.183 68.704 68.868 0.031 0.000 2.296 200 T HN 0.456 nan 8.240 nan 0.000 0.349 201 S N 1.494 117.222 115.700 0.046 0.000 3.552 201 S HA -0.137 4.332 4.470 -0.002 0.000 0.351 201 S C 1.046 175.666 174.600 0.032 0.000 0.819 201 S CA 0.373 58.601 58.200 0.047 0.000 1.345 201 S CB -0.836 62.412 63.200 0.080 0.000 1.425 201 S HN 0.707 nan 8.310 nan 0.000 0.546 202 T N 0.683 115.249 114.554 0.021 0.000 3.051 202 T HA -0.004 4.345 4.350 -0.002 0.000 0.269 202 T C 0.810 175.514 174.700 0.007 0.000 1.127 202 T CA 0.763 62.870 62.100 0.011 0.000 1.107 202 T CB 0.011 68.884 68.868 0.008 0.000 0.898 202 T HN 0.542 nan 8.240 nan 0.000 0.517 203 S N 3.458 119.165 115.700 0.012 0.000 2.409 203 S HA 0.356 4.825 4.470 -0.002 0.000 0.308 203 S C -1.812 172.790 174.600 0.004 0.000 1.080 203 S CA -1.171 57.033 58.200 0.007 0.000 1.081 203 S CB 0.765 63.973 63.200 0.014 0.000 1.009 203 S HN 0.373 nan 8.310 nan 0.000 0.502 204 P HA 0.499 nan 4.420 nan 0.000 0.282 204 P C -0.856 176.421 177.300 -0.039 0.000 1.287 204 P CA -0.705 62.374 63.100 -0.035 0.000 0.792 204 P CB 0.891 32.560 31.700 -0.051 0.000 1.163 205 I N 0.421 120.952 120.570 -0.064 0.000 2.410 205 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 205 I C 0.213 176.276 176.117 -0.091 0.000 1.009 205 I CA -1.001 60.262 61.300 -0.062 0.000 1.111 205 I CB 1.851 39.813 38.000 -0.062 0.000 1.262 205 I HN 0.125 nan 8.210 nan 0.000 0.443 206 V N 3.209 123.077 119.914 -0.078 0.000 2.881 206 V HA 0.795 4.914 4.120 -0.002 0.000 0.316 206 V C -0.654 175.391 176.094 -0.082 0.000 1.070 206 V CA -0.633 61.609 62.300 -0.097 0.000 0.976 206 V CB 2.160 33.933 31.823 -0.082 0.000 1.038 206 V HN 0.594 nan 8.190 nan 0.000 0.446 207 K N 1.129 121.472 120.400 -0.096 0.000 2.543 207 K HA 0.827 5.146 4.320 -0.002 0.000 0.255 207 K C -0.934 175.643 176.600 -0.038 0.000 0.934 207 K CA 0.083 56.334 56.287 -0.061 0.000 0.810 207 K CB 2.338 34.794 32.500 -0.074 0.000 1.315 207 K HN 1.344 nan 8.250 nan 0.000 0.433 208 S N 0.721 116.434 115.700 0.020 0.000 2.656 208 S HA 0.875 5.343 4.470 -0.002 0.000 0.273 208 S C -1.291 173.410 174.600 0.168 0.000 1.168 208 S CA -1.030 57.200 58.200 0.051 0.000 0.817 208 S CB 1.252 64.431 63.200 -0.035 0.000 1.146 208 S HN 0.570 nan 8.310 nan 0.000 0.475 209 F N -1.137 118.866 119.950 0.087 0.000 2.668 209 F HA 0.760 5.286 4.527 -0.002 0.000 0.309 209 F C -1.750 174.132 175.800 0.137 0.000 1.117 209 F CA -0.945 57.109 58.000 0.090 0.000 0.951 209 F CB 0.975 40.027 39.000 0.087 0.000 1.323 209 F HN 0.559 nan 8.300 nan 0.000 0.451 210 N N 1.142 119.976 118.700 0.225 0.000 2.319 210 N HA 0.347 5.085 4.740 -0.002 0.000 0.305 210 N C -0.238 175.475 175.510 0.340 0.000 1.103 210 N CA -0.849 52.267 53.050 0.110 0.000 0.815 210 N CB 2.409 40.935 38.487 0.064 0.000 1.288 210 N HN 0.676 nan 8.380 nan 0.000 0.493 211 R N 0.713 121.364 120.500 0.251 0.000 2.514 211 R HA -0.019 4.319 4.340 -0.002 0.000 0.216 211 R C -0.546 175.869 176.300 0.191 0.000 1.295 211 R CA 0.542 56.816 56.100 0.291 0.000 1.246 211 R CB -0.832 29.551 30.300 0.138 0.000 1.057 211 R HN 0.642 nan 8.270 nan 0.000 0.490 212 N N 0.000 118.803 118.700 0.172 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 212 N CA 0.000 53.117 53.050 0.111 0.000 0.885 212 N CB 0.000 38.530 38.487 0.071 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667