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 2r1i_1_A DATA FIRST_RESID 16 DATA SEQUENCE DDSASVEVPR RATPADAATV AQXLHDFNTE FGAPTPGTDE LASRLSHLLA DATA SEQUENCE GEDVVVLLAG EPPTGLAVLS FRPNVWYPGP VAILDELYVR PGRRGHRLGS DATA SEQUENCE ALLAASCGLV RSRGGALLEI NVDGEDTDAR RFYEARGFTN TEPNGTEPXL DATA SEQUENCE YYYREL 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.305 176.300 0.008 0.000 2.045 16 D CA 0.000 54.004 54.000 0.007 0.000 0.868 16 D CB 0.000 40.804 40.800 0.007 0.000 0.688 17 D N 0.763 121.167 120.400 0.007 0.000 2.355 17 D HA 0.125 4.766 4.640 0.001 0.000 0.218 17 D C 1.401 177.706 176.300 0.008 0.000 1.004 17 D CA 0.654 54.659 54.000 0.008 0.000 0.880 17 D CB 0.304 41.108 40.800 0.007 0.000 0.911 17 D HN 0.190 nan 8.370 nan 0.000 0.528 18 S N 0.623 116.328 115.700 0.008 0.000 2.368 18 S HA -0.032 4.439 4.470 0.001 0.000 0.225 18 S C 1.253 175.859 174.600 0.009 0.000 1.030 18 S CA 0.583 58.788 58.200 0.008 0.000 0.999 18 S CB 0.013 63.217 63.200 0.007 0.000 0.844 18 S HN 0.347 nan 8.310 nan 0.000 0.459 19 A N 1.591 124.417 122.820 0.010 0.000 2.388 19 A HA 0.568 4.889 4.320 0.001 0.000 0.257 19 A C 0.510 178.101 177.584 0.012 0.000 1.095 19 A CA -0.350 51.694 52.037 0.011 0.000 0.791 19 A CB 0.360 19.368 19.000 0.012 0.000 1.029 19 A HN 0.281 nan 8.150 nan 0.000 0.489 20 S N -0.479 115.228 115.700 0.013 0.000 2.713 20 S HA 0.493 4.964 4.470 0.001 0.000 0.277 20 S C 0.516 175.125 174.600 0.016 0.000 1.168 20 S CA -0.129 58.080 58.200 0.014 0.000 0.994 20 S CB 1.204 64.412 63.200 0.013 0.000 1.054 20 S HN 1.443 nan 8.310 nan 0.000 0.555 21 V N 0.209 120.133 119.914 0.018 0.000 2.788 21 V HA 0.217 4.338 4.120 0.001 0.000 0.307 21 V C 0.196 176.303 176.094 0.021 0.000 1.069 21 V CA -0.550 61.763 62.300 0.021 0.000 1.173 21 V CB 0.037 31.874 31.823 0.023 0.000 0.925 21 V HN 0.686 nan 8.190 nan 0.000 0.492 22 E N 2.485 122.699 120.200 0.024 0.000 2.414 22 E HA 0.300 4.651 4.350 0.001 0.000 0.263 22 E C -0.007 176.608 176.600 0.025 0.000 1.000 22 E CA 0.204 56.619 56.400 0.024 0.000 0.914 22 E CB 1.498 31.214 29.700 0.027 0.000 0.948 22 E HN 1.080 nan 8.360 nan 0.000 0.444 23 V N 4.871 124.799 119.914 0.024 0.000 2.398 23 V HA 0.443 4.564 4.120 0.001 0.000 0.286 23 V C -2.275 173.835 176.094 0.026 0.000 1.026 23 V CA -2.354 59.961 62.300 0.025 0.000 0.868 23 V CB 1.485 33.321 31.823 0.021 0.000 0.982 23 V HN 0.672 nan 8.190 nan 0.000 0.443 24 P HA 0.226 nan 4.420 nan 0.000 0.267 24 P C -1.087 176.229 177.300 0.028 0.000 1.201 24 P CA 0.028 63.147 63.100 0.031 0.000 0.775 24 P CB 0.216 31.936 31.700 0.033 0.000 0.854 25 R N 0.730 121.247 120.500 0.028 0.000 2.778 25 R HA 0.580 4.921 4.340 0.001 0.000 0.277 25 R C -0.375 175.941 176.300 0.026 0.000 0.977 25 R CA -1.187 54.928 56.100 0.025 0.000 0.950 25 R CB 1.532 31.845 30.300 0.023 0.000 1.165 25 R HN 0.282 nan 8.270 nan 0.000 0.474 26 R N 1.725 122.239 120.500 0.024 0.000 2.347 26 R HA 0.259 4.600 4.340 0.001 0.000 0.304 26 R C -0.489 175.824 176.300 0.022 0.000 1.072 26 R CA 0.042 56.156 56.100 0.024 0.000 0.980 26 R CB 0.824 31.135 30.300 0.019 0.000 0.986 26 R HN 0.793 nan 8.270 nan 0.000 0.448 27 A N 3.761 126.596 122.820 0.025 0.000 2.520 27 A HA 0.162 4.483 4.320 0.001 0.000 0.245 27 A C 0.348 177.943 177.584 0.018 0.000 1.072 27 A CA 0.112 52.163 52.037 0.024 0.000 0.761 27 A CB 0.178 19.196 19.000 0.030 0.000 1.004 27 A HN 0.876 nan 8.150 nan 0.000 0.499 28 T N 0.330 114.892 114.554 0.013 0.000 2.923 28 T HA 0.554 4.905 4.350 0.001 0.000 0.281 28 T C -2.021 172.681 174.700 0.002 0.000 0.995 28 T CA -1.727 60.376 62.100 0.005 0.000 0.985 28 T CB 1.095 69.964 68.868 0.003 0.000 1.114 28 T HN 0.248 nan 8.240 nan 0.000 0.548 29 P HA -0.021 nan 4.420 nan 0.000 0.218 29 P C 1.436 178.728 177.300 -0.013 0.000 1.146 29 P CA 1.321 64.411 63.100 -0.016 0.000 0.813 29 P CB -0.293 31.388 31.700 -0.031 0.000 0.778 30 A N -0.531 122.285 122.820 -0.008 0.000 2.121 30 A HA -0.148 4.173 4.320 0.001 0.000 0.218 30 A C 1.636 179.221 177.584 0.003 0.000 1.154 30 A CA 1.401 53.436 52.037 -0.004 0.000 0.679 30 A CB -0.916 18.082 19.000 -0.002 0.000 0.795 30 A HN 0.112 nan 8.150 nan 0.000 0.458 31 D N -0.143 120.262 120.400 0.009 0.000 2.340 31 D HA 0.250 4.891 4.640 0.001 0.000 0.220 31 D C 1.881 178.195 176.300 0.022 0.000 1.039 31 D CA 0.761 54.772 54.000 0.018 0.000 0.866 31 D CB 0.129 40.943 40.800 0.024 0.000 0.913 31 D HN 0.430 nan 8.370 nan 0.000 0.523 32 A N 1.410 124.239 122.820 0.015 0.000 1.917 32 A HA -0.171 4.150 4.320 0.001 0.000 0.219 32 A C 2.347 179.948 177.584 0.028 0.000 1.182 32 A CA 2.068 54.117 52.037 0.020 0.000 0.633 32 A CB -0.463 18.541 19.000 0.006 0.000 0.819 32 A HN 0.270 nan 8.150 nan 0.000 0.448 33 A N -1.450 121.383 122.820 0.020 0.000 1.898 33 A HA -0.036 4.285 4.320 0.001 0.000 0.216 33 A C 2.303 179.906 177.584 0.032 0.000 1.181 33 A CA 2.191 54.241 52.037 0.021 0.000 0.620 33 A CB -1.216 17.790 19.000 0.009 0.000 0.819 33 A HN 0.430 nan 8.150 nan 0.000 0.442 34 T N -0.213 114.362 114.554 0.034 0.000 2.684 34 T HA -0.139 4.212 4.350 0.001 0.000 0.267 34 T C 1.899 176.642 174.700 0.071 0.000 1.036 34 T CA 1.769 63.897 62.100 0.046 0.000 1.148 34 T CB -0.440 68.453 68.868 0.042 0.000 0.863 34 T HN 0.153 nan 8.240 nan 0.000 0.436 35 V N 1.653 121.609 119.914 0.071 0.000 2.343 35 V HA -0.159 3.961 4.120 0.001 0.000 0.247 35 V C 2.873 179.035 176.094 0.114 0.000 1.051 35 V CA 1.633 63.989 62.300 0.093 0.000 1.036 35 V CB -1.263 30.603 31.823 0.072 0.000 0.654 35 V HN 0.530 nan 8.190 nan 0.000 0.451 36 A N -0.547 122.327 122.820 0.091 0.000 1.892 36 A HA -0.236 4.085 4.320 0.001 0.000 0.218 36 A C 1.696 179.357 177.584 0.129 0.000 1.188 36 A CA 1.843 53.941 52.037 0.101 0.000 0.631 36 A CB -0.407 18.633 19.000 0.066 0.000 0.822 36 A HN 0.571 nan 8.150 nan 0.000 0.447 40 H N 1.245 120.399 119.070 0.140 0.000 2.293 40 H HA -0.152 4.405 4.556 0.001 0.000 0.300 40 H C 1.569 176.924 175.328 0.046 0.000 1.082 40 H CA 2.625 58.721 56.048 0.081 0.000 1.308 40 H CB 0.354 30.145 29.762 0.049 0.000 1.375 40 H HN 0.243 nan 8.280 nan 0.000 0.495 41 D N -0.335 120.152 120.400 0.144 0.000 2.117 41 D HA -0.135 4.506 4.640 0.001 0.000 0.198 41 D C 2.037 178.263 176.300 -0.124 0.000 0.982 41 D CA 0.843 54.836 54.000 -0.010 0.000 0.828 41 D CB -0.495 40.264 40.800 -0.070 0.000 0.967 41 D HN 0.329 nan 8.370 nan 0.000 0.464 42 F N 1.309 121.214 119.950 -0.076 0.000 2.126 42 F HA -0.166 4.362 4.527 0.001 0.000 0.299 42 F C 2.179 177.887 175.800 -0.154 0.000 1.096 42 F CA 1.070 58.957 58.000 -0.188 0.000 1.255 42 F CB -0.443 38.186 39.000 -0.619 0.000 0.997 42 F HN -0.082 nan 8.300 nan 0.000 0.479 43 N N -0.493 118.204 118.700 -0.005 0.000 2.080 43 N HA -0.155 4.586 4.740 0.001 0.000 0.189 43 N C 2.064 177.542 175.510 -0.054 0.000 1.036 43 N CA 2.254 55.291 53.050 -0.022 0.000 0.846 43 N CB -1.135 37.328 38.487 -0.041 0.000 1.015 43 N HN 0.354 nan 8.380 nan 0.000 0.423 44 T N -1.398 113.062 114.554 -0.158 0.000 2.833 44 T HA -0.116 4.235 4.350 0.001 0.000 0.269 44 T C 1.659 176.262 174.700 -0.161 0.000 1.054 44 T CA 1.183 63.184 62.100 -0.165 0.000 1.135 44 T CB -0.278 68.469 68.868 -0.202 0.000 0.869 44 T HN 0.264 nan 8.240 nan 0.000 0.466 45 E N -0.026 120.046 120.200 -0.214 0.000 2.204 45 E HA -0.038 4.313 4.350 0.001 0.000 0.194 45 E C 0.596 176.777 176.600 -0.698 0.000 0.989 45 E CA 0.792 56.918 56.400 -0.456 0.000 0.824 45 E CB -0.075 29.281 29.700 -0.574 0.000 0.756 45 E HN 0.716 nan 8.360 nan 0.000 0.477 46 F N -1.014 118.887 119.950 -0.082 0.000 2.639 46 F HA 0.329 4.856 4.527 0.001 0.000 0.302 46 F C 1.222 176.991 175.800 -0.051 0.000 1.097 46 F CA 0.364 58.329 58.000 -0.059 0.000 1.294 46 F CB 1.337 40.306 39.000 -0.051 0.000 1.027 46 F HN 0.058 nan 8.300 nan 0.000 0.550 47 G N 0.854 109.663 108.800 0.015 0.000 2.136 47 G HA2 -0.114 3.847 3.960 0.001 0.000 0.242 47 G HA3 -0.114 3.847 3.960 0.001 0.000 0.242 47 G C 0.205 175.114 174.900 0.015 0.000 0.989 47 G CA -0.054 45.045 45.100 -0.001 0.000 0.682 47 G HN 0.652 nan 8.290 nan 0.000 0.522 48 A N 0.717 123.552 122.820 0.025 0.000 2.310 48 A HA 0.825 5.146 4.320 0.001 0.000 0.299 48 A C -1.164 176.412 177.584 -0.012 0.000 1.147 48 A CA -1.085 50.963 52.037 0.018 0.000 0.818 48 A CB 0.930 19.954 19.000 0.040 0.000 1.096 48 A HN 0.243 nan 8.150 nan 0.000 0.495 49 P HA 0.348 nan 4.420 nan 0.000 0.272 49 P C -0.302 176.986 177.300 -0.020 0.000 1.230 49 P CA 0.126 63.217 63.100 -0.015 0.000 0.788 49 P CB 1.194 32.896 31.700 0.003 0.000 0.949 50 T N 0.409 114.943 114.554 -0.032 0.000 3.012 50 T HA 0.506 4.856 4.350 0.001 0.000 0.330 50 T C -2.826 171.903 174.700 0.048 0.000 1.321 50 T CA -1.376 60.715 62.100 -0.015 0.000 1.067 50 T CB 0.472 69.264 68.868 -0.127 0.000 1.235 50 T HN 0.168 nan 8.240 nan 0.000 0.479 51 P HA 0.422 nan 4.420 nan 0.000 0.272 51 P C 0.378 177.796 177.300 0.196 0.000 1.240 51 P CA -0.256 62.910 63.100 0.110 0.000 0.791 51 P CB 0.034 31.788 31.700 0.089 0.000 0.978 52 G N -0.593 108.295 108.800 0.147 0.000 2.636 52 G HA2 0.253 4.214 3.960 0.001 0.000 0.246 52 G HA3 0.253 4.214 3.960 0.001 0.000 0.246 52 G C 1.110 176.050 174.900 0.068 0.000 1.216 52 G CA 0.140 45.307 45.100 0.111 0.000 0.854 52 G HN 0.598 nan 8.290 nan 0.000 0.572 53 T N -1.838 112.684 114.554 -0.053 0.000 2.915 53 T HA -0.103 4.247 4.350 0.001 0.000 0.269 53 T C 1.486 176.185 174.700 -0.001 0.000 1.071 53 T CA 1.683 63.763 62.100 -0.033 0.000 1.132 53 T CB -0.116 68.684 68.868 -0.114 0.000 0.878 53 T HN 0.336 nan 8.240 nan 0.000 0.479 54 D N 1.484 121.881 120.400 -0.005 0.000 2.097 54 D HA -0.090 4.551 4.640 0.001 0.000 0.195 54 D C 2.073 178.392 176.300 0.032 0.000 0.989 54 D CA 1.406 55.412 54.000 0.011 0.000 0.827 54 D CB -0.412 40.392 40.800 0.008 0.000 0.966 54 D HN 0.674 nan 8.370 nan 0.000 0.456 55 E N 0.225 120.449 120.200 0.040 0.000 2.051 55 E HA -0.149 4.202 4.350 0.001 0.000 0.192 55 E C 2.309 178.946 176.600 0.062 0.000 0.991 55 E CA 0.628 57.059 56.400 0.051 0.000 0.799 55 E CB -0.109 29.623 29.700 0.052 0.000 0.748 55 E HN 0.204 nan 8.360 nan 0.000 0.449 56 L N 0.427 121.692 121.223 0.070 0.000 2.017 56 L HA -0.161 4.179 4.340 0.001 0.000 0.208 56 L C 2.743 179.655 176.870 0.069 0.000 1.073 56 L CA 1.128 56.015 54.840 0.078 0.000 0.745 56 L CB -0.517 41.602 42.059 0.101 0.000 0.894 56 L HN 0.226 nan 8.230 nan 0.000 0.432 57 A N -0.791 122.063 122.820 0.056 0.000 1.908 57 A HA -0.268 4.053 4.320 0.001 0.000 0.218 57 A C 2.549 180.163 177.584 0.050 0.000 1.181 57 A CA 2.209 54.273 52.037 0.044 0.000 0.627 57 A CB -0.797 18.220 19.000 0.027 0.000 0.818 57 A HN 0.406 nan 8.150 nan 0.000 0.445 58 S N -0.713 115.026 115.700 0.065 0.000 2.356 58 S HA -0.228 4.243 4.470 0.001 0.000 0.223 58 S C 2.222 176.930 174.600 0.180 0.000 1.032 58 S CA 1.722 59.983 58.200 0.102 0.000 1.005 58 S CB -0.354 62.906 63.200 0.100 0.000 0.867 58 S HN 0.609 nan 8.310 nan 0.000 0.449 59 R N 0.194 120.776 120.500 0.138 0.000 2.081 59 R HA 0.063 4.404 4.340 0.001 0.000 0.235 59 R C 2.325 178.710 176.300 0.141 0.000 1.131 59 R CA 1.639 57.825 56.100 0.144 0.000 0.960 59 R CB -0.445 29.907 30.300 0.085 0.000 0.856 59 R HN 0.466 nan 8.270 nan 0.000 0.436 60 L N 0.609 121.887 121.223 0.092 0.000 2.201 60 L HA -0.136 4.205 4.340 0.001 0.000 0.212 60 L C 2.547 179.438 176.870 0.035 0.000 1.105 60 L CA 1.331 56.210 54.840 0.064 0.000 0.775 60 L CB -0.408 41.682 42.059 0.052 0.000 0.913 60 L HN 0.385 nan 8.230 nan 0.000 0.440 61 S N -1.036 114.665 115.700 0.002 0.000 2.383 61 S HA -0.268 4.202 4.470 0.001 0.000 0.229 61 S C 1.756 176.249 174.600 -0.178 0.000 1.030 61 S CA 1.561 59.696 58.200 -0.109 0.000 1.002 61 S CB -0.573 62.520 63.200 -0.178 0.000 0.829 61 S HN 0.516 nan 8.310 nan 0.000 0.467 62 H N 1.160 120.240 119.070 0.016 0.000 2.343 62 H HA 0.315 4.873 4.556 0.004 0.000 0.303 62 H C 2.131 177.469 175.328 0.016 0.000 1.068 62 H CA 1.427 57.484 56.048 0.014 0.000 1.359 62 H CB -0.247 29.524 29.762 0.015 0.000 1.402 62 H HN 0.237 nan 8.280 nan 0.000 0.515 63 L N 0.109 121.412 121.223 0.134 0.000 2.056 63 L HA -0.147 4.194 4.340 0.001 0.000 0.207 63 L C 1.928 178.830 176.870 0.054 0.000 1.078 63 L CA 0.973 55.863 54.840 0.085 0.000 0.749 63 L CB -0.370 41.733 42.059 0.073 0.000 0.901 63 L HN 0.283 nan 8.230 nan 0.000 0.433 64 L N -0.347 120.899 121.223 0.038 0.000 2.362 64 L HA -0.115 4.226 4.340 0.001 0.000 0.219 64 L C 2.643 179.518 176.870 0.008 0.000 1.134 64 L CA 0.619 55.472 54.840 0.022 0.000 0.807 64 L CB -0.615 41.453 42.059 0.015 0.000 0.927 64 L HN 0.233 nan 8.230 nan 0.000 0.447 65 A N -0.120 122.703 122.820 0.004 0.000 2.119 65 A HA 0.204 4.524 4.320 0.001 0.000 0.216 65 A C 1.381 178.969 177.584 0.007 0.000 1.152 65 A CA 0.980 53.015 52.037 -0.003 0.000 0.708 65 A CB -0.434 18.557 19.000 -0.015 0.000 0.805 65 A HN 0.379 nan 8.150 nan 0.000 0.460 66 G N -1.754 107.056 108.800 0.018 0.000 2.795 66 G HA2 0.501 4.462 3.960 0.001 0.000 0.267 66 G HA3 0.501 4.462 3.960 0.001 0.000 0.267 66 G C 0.033 174.931 174.900 -0.004 0.000 1.362 66 G CA -0.155 44.952 45.100 0.011 0.000 1.048 66 G HN 0.029 nan 8.290 nan 0.000 0.547 67 E N -0.506 119.682 120.200 -0.020 0.000 2.601 67 E HA 0.080 4.431 4.350 0.001 0.000 0.219 67 E C 0.688 177.260 176.600 -0.046 0.000 0.964 67 E CA -0.032 56.323 56.400 -0.076 0.000 1.050 67 E CB 0.864 30.485 29.700 -0.130 0.000 1.068 67 E HN 0.428 nan 8.360 nan 0.000 0.496 68 D N 0.486 120.913 120.400 0.044 0.000 2.162 68 D HA -0.008 4.633 4.640 0.001 0.000 0.205 68 D C 0.594 177.025 176.300 0.219 0.000 0.964 68 D CA 0.706 54.783 54.000 0.129 0.000 0.847 68 D CB 0.925 41.777 40.800 0.087 0.000 0.988 68 D HN -0.067 nan 8.370 nan 0.000 0.480 69 V N 1.755 121.758 119.914 0.147 0.000 2.487 69 V HA 0.314 4.434 4.120 0.001 0.000 0.298 69 V C -0.116 176.054 176.094 0.126 0.000 1.028 69 V CA -0.677 61.704 62.300 0.135 0.000 0.860 69 V CB 2.507 34.372 31.823 0.070 0.000 0.991 69 V HN -0.220 nan 8.190 nan 0.000 0.427 70 V N 5.471 125.483 119.914 0.163 0.000 2.604 70 V HA 0.588 4.709 4.120 0.001 0.000 0.305 70 V C -0.425 175.717 176.094 0.079 0.000 1.043 70 V CA -0.627 61.750 62.300 0.129 0.000 0.888 70 V CB 2.277 34.222 31.823 0.204 0.000 0.995 70 V HN 0.585 nan 8.190 nan 0.000 0.429 71 V N 5.840 125.784 119.914 0.050 0.000 2.487 71 V HA 0.521 4.642 4.120 0.001 0.000 0.298 71 V C -0.362 175.750 176.094 0.031 0.000 1.028 71 V CA -0.505 61.811 62.300 0.027 0.000 0.860 71 V CB 1.754 33.590 31.823 0.022 0.000 0.991 71 V HN 0.624 nan 8.190 nan 0.000 0.427 72 L N 5.708 126.944 121.223 0.023 0.000 2.317 72 L HA 0.648 4.989 4.340 0.001 0.000 0.281 72 L C -0.753 176.132 176.870 0.025 0.000 1.024 72 L CA -0.521 54.335 54.840 0.027 0.000 0.810 72 L CB 1.706 43.783 42.059 0.030 0.000 1.240 72 L HN 0.395 nan 8.230 nan 0.000 0.427 73 L N 2.682 123.925 121.223 0.033 0.000 2.346 73 L HA 0.782 5.123 4.340 0.001 0.000 0.276 73 L C -0.225 176.670 176.870 0.042 0.000 1.006 73 L CA -0.533 54.333 54.840 0.043 0.000 0.817 73 L CB 2.010 44.097 42.059 0.047 0.000 1.272 73 L HN 0.683 nan 8.230 nan 0.000 0.421 74 A N 2.238 125.087 122.820 0.049 0.000 2.343 74 A HA 0.916 5.237 4.320 0.001 0.000 0.316 74 A C 0.039 177.656 177.584 0.056 0.000 1.104 74 A CA -0.012 52.053 52.037 0.047 0.000 0.768 74 A CB 1.421 20.448 19.000 0.044 0.000 1.213 74 A HN 0.962 nan 8.150 nan 0.000 0.456 75 G N 0.545 109.373 108.800 0.047 0.000 2.587 75 G HA2 0.381 4.342 3.960 0.001 0.000 0.686 75 G HA3 0.381 4.342 3.960 0.001 0.000 0.686 75 G C -0.992 173.933 174.900 0.040 0.000 1.236 75 G CA -0.173 44.955 45.100 0.046 0.000 0.820 75 G HN 1.272 nan 8.290 nan 0.000 0.645 76 E N 1.110 121.330 120.200 0.034 0.000 2.409 76 E HA 0.592 4.943 4.350 0.001 0.000 0.259 76 E C -1.446 175.170 176.600 0.026 0.000 0.932 76 E CA -1.277 55.141 56.400 0.029 0.000 0.809 76 E CB 0.999 30.713 29.700 0.024 0.000 1.341 76 E HN 0.685 nan 8.360 nan 0.000 0.405 77 P HA 0.362 nan 4.420 nan 0.000 0.272 77 P C -2.603 174.722 177.300 0.043 0.000 1.230 77 P CA -1.453 61.665 63.100 0.030 0.000 0.788 77 P CB -0.018 31.697 31.700 0.025 0.000 0.949 78 P HA 0.047 nan 4.420 nan 0.000 0.267 78 P C 0.652 178.009 177.300 0.095 0.000 1.205 78 P CA 0.230 63.373 63.100 0.071 0.000 0.765 78 P CB 0.172 31.917 31.700 0.076 0.000 0.828 79 T N -0.365 114.257 114.554 0.112 0.000 3.043 79 T HA 0.440 4.791 4.350 0.001 0.000 0.272 79 T C 0.591 175.446 174.700 0.259 0.000 0.990 79 T CA -0.198 61.995 62.100 0.155 0.000 0.897 79 T CB 0.037 68.969 68.868 0.107 0.000 1.111 79 T HN 0.444 nan 8.240 nan 0.000 0.529 80 G N 1.527 110.443 108.800 0.193 0.000 2.690 80 G HA2 0.658 4.619 3.960 0.001 0.000 0.293 80 G HA3 0.658 4.619 3.960 0.001 0.000 0.293 80 G C -1.857 173.091 174.900 0.080 0.000 1.399 80 G CA -0.980 44.205 45.100 0.142 0.000 0.890 80 G HN 0.628 nan 8.290 nan 0.000 0.485 81 L N -1.424 119.802 121.223 0.005 0.000 2.469 81 L HA 1.018 5.359 4.340 0.001 0.000 0.256 81 L C -0.390 176.426 176.870 -0.091 0.000 1.006 81 L CA -1.618 53.214 54.840 -0.013 0.000 0.832 81 L CB 1.590 43.666 42.059 0.029 0.000 1.421 81 L HN 1.136 nan 8.230 nan 0.000 0.410 82 A N 1.153 123.929 122.820 -0.073 0.000 2.386 82 A HA 0.902 5.223 4.320 0.001 0.000 0.311 82 A C -1.164 176.360 177.584 -0.100 0.000 1.068 82 A CA -0.708 51.265 52.037 -0.106 0.000 0.743 82 A CB 1.896 20.866 19.000 -0.051 0.000 1.258 82 A HN 0.774 nan 8.150 nan 0.000 0.429 83 V N 3.147 122.969 119.914 -0.152 0.000 2.409 83 V HA 0.441 4.562 4.120 0.001 0.000 0.291 83 V C -0.475 175.548 176.094 -0.120 0.000 1.020 83 V CA -0.190 62.037 62.300 -0.121 0.000 0.848 83 V CB 1.038 32.763 31.823 -0.163 0.000 0.990 83 V HN 0.749 nan 8.190 nan 0.000 0.430 84 L N 4.649 125.830 121.223 -0.069 0.000 2.329 84 L HA 0.730 5.071 4.340 0.001 0.000 0.279 84 L C 0.207 177.003 176.870 -0.122 0.000 1.014 84 L CA -0.206 54.552 54.840 -0.136 0.000 0.814 84 L CB 2.293 44.293 42.059 -0.098 0.000 1.257 84 L HN 0.778 nan 8.230 nan 0.000 0.424 85 S N 1.363 116.912 115.700 -0.252 0.000 2.532 85 S HA 0.790 5.261 4.470 0.001 0.000 0.301 85 S C -0.929 173.438 174.600 -0.389 0.000 1.083 85 S CA -0.672 57.440 58.200 -0.147 0.000 1.025 85 S CB 1.568 64.720 63.200 -0.080 0.000 1.056 85 S HN 0.262 nan 8.310 nan 0.000 0.494 86 F N 1.169 121.108 119.950 -0.017 0.000 2.546 86 F HA 0.763 5.291 4.527 0.001 0.000 0.320 86 F C 0.511 176.305 175.800 -0.010 0.000 1.076 86 F CA -0.675 57.314 58.000 -0.017 0.000 0.928 86 F CB 2.302 41.293 39.000 -0.015 0.000 1.189 86 F HN 0.886 nan 8.300 nan 0.000 0.465 87 R N 1.564 122.152 120.500 0.147 0.000 2.710 87 R HA 0.686 5.027 4.340 0.001 0.000 0.270 87 R C -3.482 172.867 176.300 0.083 0.000 1.021 87 R CA -1.961 54.195 56.100 0.093 0.000 0.889 87 R CB 1.773 32.104 30.300 0.051 0.000 1.243 87 R HN 0.234 nan 8.270 nan 0.000 0.464 88 P HA 0.266 nan 4.420 nan 0.000 0.277 88 P C -1.245 176.095 177.300 0.066 0.000 1.271 88 P CA -0.633 62.505 63.100 0.063 0.000 0.795 88 P CB 0.621 32.345 31.700 0.041 0.000 1.101 89 N N -0.637 118.114 118.700 0.085 0.000 2.431 89 N HA 0.074 4.815 4.740 0.001 0.000 0.275 89 N C 0.566 176.097 175.510 0.035 0.000 1.091 89 N CA -0.408 52.708 53.050 0.110 0.000 0.922 89 N CB 2.047 40.687 38.487 0.255 0.000 1.666 89 N HN 0.106 nan 8.380 nan 0.000 0.484 90 V N 0.793 120.606 119.914 -0.168 0.000 2.867 90 V HA 0.002 4.123 4.120 0.001 0.000 0.260 90 V C 1.096 176.954 176.094 -0.394 0.000 1.099 90 V CA 1.059 63.127 62.300 -0.387 0.000 1.122 90 V CB -0.764 30.649 31.823 -0.682 0.000 0.708 90 V HN 0.675 nan 8.190 nan 0.000 0.490 91 W N -1.182 120.134 121.300 0.027 0.000 3.211 91 W HA 0.456 5.117 4.660 0.002 0.000 0.292 91 W C 0.288 176.628 176.519 -0.299 0.000 1.268 91 W CA -0.727 56.526 57.345 -0.154 0.000 1.702 91 W CB 0.053 29.358 29.460 -0.258 0.000 1.092 91 W HN 0.200 nan 8.180 nan 0.000 0.643 92 Y N 0.863 121.263 120.300 0.166 0.000 2.512 92 Y HA 0.266 4.817 4.550 0.001 0.000 0.348 92 Y C -1.278 174.661 175.900 0.065 0.000 0.990 92 Y CA -2.451 55.718 58.100 0.115 0.000 1.033 92 Y CB 1.429 39.953 38.460 0.107 0.000 1.259 92 Y HN -0.336 nan 8.280 nan 0.000 0.461 93 P HA 0.050 nan 4.420 nan 0.000 0.222 93 P C 0.497 177.870 177.300 0.121 0.000 1.153 93 P CA 0.799 63.975 63.100 0.128 0.000 0.798 93 P CB 0.545 32.302 31.700 0.095 0.000 0.796 94 G N 0.890 109.779 108.800 0.149 0.000 2.552 94 G HA2 0.512 4.472 3.960 0.001 0.000 0.318 94 G HA3 0.512 4.472 3.960 0.001 0.000 0.318 94 G C -2.711 172.245 174.900 0.093 0.000 1.240 94 G CA -1.510 43.650 45.100 0.101 0.000 1.002 94 G HN -0.029 nan 8.290 nan 0.000 0.493 95 P HA 0.275 nan 4.420 nan 0.000 0.274 95 P C -0.573 176.730 177.300 0.004 0.000 1.246 95 P CA -0.266 62.898 63.100 0.108 0.000 0.795 95 P CB 1.394 33.247 31.700 0.256 0.000 1.006 96 V N 1.051 120.939 119.914 -0.043 0.000 2.472 96 V HA 0.563 4.684 4.120 0.001 0.000 0.290 96 V C 0.571 176.570 176.094 -0.158 0.000 1.037 96 V CA -0.556 61.651 62.300 -0.156 0.000 0.908 96 V CB 0.995 32.726 31.823 -0.153 0.000 0.985 96 V HN 0.786 nan 8.190 nan 0.000 0.454 97 A N 5.728 128.392 122.820 -0.260 0.000 2.325 97 A HA 0.916 5.237 4.320 0.001 0.000 0.333 97 A C -0.763 176.637 177.584 -0.306 0.000 1.155 97 A CA -0.615 51.137 52.037 -0.474 0.000 0.814 97 A CB 0.861 19.464 19.000 -0.662 0.000 1.206 97 A HN 0.750 nan 8.150 nan 0.000 0.482 98 I N 1.340 121.718 120.570 -0.319 0.000 2.474 98 I HA 0.235 4.406 4.170 0.001 0.000 0.294 98 I C -0.622 175.353 176.117 -0.237 0.000 1.005 98 I CA -0.738 60.431 61.300 -0.218 0.000 1.113 98 I CB 1.983 39.884 38.000 -0.164 0.000 1.289 98 I HN 0.548 nan 8.210 nan 0.000 0.436 99 L N 6.196 127.296 121.223 -0.205 0.000 2.448 99 L HA 0.163 4.504 4.340 0.001 0.000 0.278 99 L C 0.786 177.516 176.870 -0.233 0.000 1.201 99 L CA 0.562 55.276 54.840 -0.209 0.000 1.036 99 L CB -0.582 41.343 42.059 -0.223 0.000 1.325 99 L HN 0.492 nan 8.230 nan 0.000 0.441 100 D N 1.910 122.182 120.400 -0.214 0.000 2.117 100 D HA -0.081 4.560 4.640 0.001 0.000 0.197 100 D C 0.200 176.339 176.300 -0.268 0.000 0.987 100 D CA 1.433 55.304 54.000 -0.214 0.000 0.829 100 D CB 0.318 41.013 40.800 -0.174 0.000 0.961 100 D HN 0.520 nan 8.370 nan 0.000 0.460 101 E N -0.707 119.304 120.200 -0.315 0.000 2.366 101 E HA 0.420 4.771 4.350 0.001 0.000 0.278 101 E C -1.261 175.098 176.600 -0.402 0.000 0.923 101 E CA -0.794 55.321 56.400 -0.475 0.000 0.761 101 E CB 2.564 31.759 29.700 -0.842 0.000 1.231 101 E HN -0.092 nan 8.360 nan 0.000 0.443 102 L N 2.551 123.552 121.223 -0.369 0.000 2.457 102 L HA 0.407 4.748 4.340 0.001 0.000 0.266 102 L C -2.058 174.671 176.870 -0.235 0.000 0.979 102 L CA -0.532 54.157 54.840 -0.252 0.000 0.857 102 L CB 0.679 42.674 42.059 -0.106 0.000 1.213 102 L HN 0.326 nan 8.230 nan 0.000 0.418 103 Y N 5.088 125.122 120.300 -0.444 0.000 2.356 103 Y HA 0.698 5.249 4.550 0.001 0.000 0.334 103 Y C 0.022 175.445 175.900 -0.796 0.000 0.958 103 Y CA -1.116 56.479 58.100 -0.841 0.000 1.196 103 Y CB 1.669 39.379 38.460 -1.250 0.000 1.137 103 Y HN 0.447 nan 8.280 nan 0.000 0.485 104 V N 1.519 121.214 119.914 -0.364 0.000 3.049 104 V HA 0.685 4.806 4.120 0.001 0.000 0.309 104 V C -0.301 175.884 176.094 0.151 0.000 1.148 104 V CA -1.530 60.743 62.300 -0.045 0.000 0.990 104 V CB 2.134 33.907 31.823 -0.084 0.000 1.039 104 V HN 0.447 nan 8.190 nan 0.000 0.430 105 R N 2.450 123.114 120.500 0.273 0.000 2.643 105 R HA 0.392 4.733 4.340 0.001 0.000 0.270 105 R C -2.382 173.977 176.300 0.098 0.000 1.061 105 R CA -1.679 54.559 56.100 0.229 0.000 1.107 105 R CB -0.005 30.398 30.300 0.171 0.000 0.999 105 R HN 0.686 nan 8.270 nan 0.000 0.460 106 P HA 0.158 nan 4.420 nan 0.000 0.269 106 P C 0.213 177.540 177.300 0.044 0.000 1.215 106 P CA 0.227 63.349 63.100 0.035 0.000 0.780 106 P CB 0.641 32.381 31.700 0.067 0.000 0.898 107 G N 1.741 110.552 108.800 0.018 0.000 2.525 107 G HA2 -0.172 3.789 3.960 0.001 0.000 0.685 107 G HA3 -0.172 3.789 3.960 0.001 0.000 0.685 107 G C 0.679 175.593 174.900 0.023 0.000 1.290 107 G CA -0.382 44.726 45.100 0.013 0.000 0.915 107 G HN 0.442 nan 8.290 nan 0.000 0.548 108 R N -0.193 120.313 120.500 0.009 0.000 2.091 108 R HA -0.075 4.266 4.340 0.001 0.000 0.238 108 R C 3.020 179.366 176.300 0.077 0.000 1.136 108 R CA 1.982 58.095 56.100 0.021 0.000 0.959 108 R CB -0.285 30.020 30.300 0.007 0.000 0.856 108 R HN 0.446 nan 8.270 nan 0.000 0.437 109 R N 0.506 121.043 120.500 0.061 0.000 2.080 109 R HA -0.092 4.248 4.340 0.001 0.000 0.236 109 R C 2.350 178.697 176.300 0.079 0.000 1.137 109 R CA 1.766 57.906 56.100 0.066 0.000 0.943 109 R CB -1.558 28.774 30.300 0.053 0.000 0.846 109 R HN 0.589 nan 8.270 nan 0.000 0.431 110 G N -0.236 108.611 108.800 0.078 0.000 2.440 110 G HA2 -0.336 3.625 3.960 0.001 0.000 0.218 110 G HA3 -0.336 3.625 3.960 0.001 0.000 0.218 110 G C 1.642 176.574 174.900 0.053 0.000 1.154 110 G CA 1.143 46.282 45.100 0.065 0.000 0.767 110 G HN 0.697 nan 8.290 nan 0.000 0.552 111 H N 1.021 120.071 119.070 -0.034 0.000 2.387 111 H HA 0.042 4.599 4.556 0.001 0.000 0.299 111 H C 2.754 178.117 175.328 0.057 0.000 1.090 111 H CA 1.266 57.294 56.048 -0.032 0.000 1.332 111 H CB 0.115 29.876 29.762 -0.003 0.000 1.386 111 H HN 0.307 nan 8.280 nan 0.000 0.516 112 R N -0.047 120.552 120.500 0.165 0.000 2.066 112 R HA -0.062 4.279 4.340 0.001 0.000 0.232 112 R C 2.835 179.168 176.300 0.055 0.000 1.131 112 R CA 1.107 57.272 56.100 0.108 0.000 0.955 112 R CB -0.106 30.253 30.300 0.099 0.000 0.851 112 R HN 0.279 nan 8.270 nan 0.000 0.432 113 L N -0.253 120.997 121.223 0.045 0.000 2.017 113 L HA -0.112 4.229 4.340 0.001 0.000 0.208 113 L C 2.593 179.469 176.870 0.010 0.000 1.073 113 L CA 1.486 56.345 54.840 0.032 0.000 0.745 113 L CB -0.962 41.120 42.059 0.038 0.000 0.894 113 L HN 0.407 nan 8.230 nan 0.000 0.432 114 G N -1.049 107.725 108.800 -0.044 0.000 2.476 114 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 114 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 114 G C 1.807 176.783 174.900 0.127 0.000 1.164 114 G CA 1.156 46.199 45.100 -0.095 0.000 0.768 114 G HN 0.361 nan 8.290 nan 0.000 0.560 115 S N 0.595 116.385 115.700 0.151 0.000 2.368 115 S HA 0.017 4.488 4.470 0.001 0.000 0.225 115 S C 2.728 177.371 174.600 0.071 0.000 1.030 115 S CA 1.652 59.927 58.200 0.126 0.000 0.999 115 S CB -0.453 62.751 63.200 0.006 0.000 0.844 115 S HN 0.586 nan 8.310 nan 0.000 0.459 116 A N 1.119 123.972 122.820 0.056 0.000 1.898 116 A HA 0.066 4.387 4.320 0.001 0.000 0.216 116 A C 2.188 179.803 177.584 0.052 0.000 1.181 116 A CA 1.291 53.356 52.037 0.045 0.000 0.620 116 A CB -0.741 18.282 19.000 0.039 0.000 0.819 116 A HN 0.558 nan 8.150 nan 0.000 0.442 117 L N -1.079 120.177 121.223 0.054 0.000 2.046 117 L HA -0.161 4.179 4.340 0.001 0.000 0.208 117 L C 2.537 179.451 176.870 0.073 0.000 1.077 117 L CA 1.100 55.969 54.840 0.049 0.000 0.747 117 L CB -0.424 41.648 42.059 0.023 0.000 0.896 117 L HN 0.479 nan 8.230 nan 0.000 0.432 118 L N 0.026 121.319 121.223 0.117 0.000 2.017 118 L HA -0.145 4.195 4.340 0.001 0.000 0.208 118 L C 2.607 179.546 176.870 0.116 0.000 1.073 118 L CA 2.066 56.999 54.840 0.156 0.000 0.745 118 L CB -0.755 41.447 42.059 0.239 0.000 0.894 118 L HN 0.144 nan 8.230 nan 0.000 0.432 119 A N -0.449 122.419 122.820 0.081 0.000 1.902 119 A HA -0.107 4.214 4.320 0.001 0.000 0.217 119 A C 2.450 180.065 177.584 0.052 0.000 1.181 119 A CA 1.873 53.944 52.037 0.056 0.000 0.623 119 A CB -1.207 17.813 19.000 0.034 0.000 0.818 119 A HN 0.587 nan 8.150 nan 0.000 0.443 120 A N -0.555 122.296 122.820 0.052 0.000 1.933 120 A HA -0.054 4.266 4.320 0.001 0.000 0.218 120 A C 2.427 180.046 177.584 0.059 0.000 1.175 120 A CA 2.019 54.084 52.037 0.048 0.000 0.628 120 A CB -0.814 18.212 19.000 0.043 0.000 0.814 120 A HN 0.458 nan 8.150 nan 0.000 0.444 121 S N -0.740 115.000 115.700 0.067 0.000 2.368 121 S HA -0.205 4.266 4.470 0.001 0.000 0.225 121 S C 1.947 176.593 174.600 0.076 0.000 1.030 121 S CA 1.458 59.701 58.200 0.073 0.000 0.999 121 S CB -0.727 62.510 63.200 0.063 0.000 0.844 121 S HN 0.729 nan 8.310 nan 0.000 0.459 122 C N 1.492 120.836 119.300 0.072 0.000 2.429 122 C HA -0.006 4.454 4.460 0.001 0.000 0.277 122 C C 2.956 177.973 174.990 0.046 0.000 1.262 122 C CA 0.500 59.548 59.018 0.050 0.000 1.733 122 C CB -1.791 25.970 27.740 0.035 0.000 2.010 122 C HN 0.731 nan 8.230 nan 0.000 0.483 123 G N 0.325 109.153 108.800 0.046 0.000 2.421 123 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 123 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 123 G C 1.504 176.436 174.900 0.053 0.000 1.171 123 G CA 0.981 46.105 45.100 0.040 0.000 0.775 123 G HN 0.437 nan 8.290 nan 0.000 0.543 124 L N 0.930 122.198 121.223 0.074 0.000 2.017 124 L HA -0.032 4.309 4.340 0.001 0.000 0.208 124 L C 3.000 179.957 176.870 0.145 0.000 1.073 124 L CA 1.451 56.349 54.840 0.097 0.000 0.745 124 L CB -0.719 41.418 42.059 0.130 0.000 0.894 124 L HN 0.101 nan 8.230 nan 0.000 0.432 125 V N 0.007 120.037 119.914 0.192 0.000 2.282 125 V HA -0.340 3.780 4.120 0.001 0.000 0.249 125 V C 2.758 178.932 176.094 0.134 0.000 1.057 125 V CA 2.191 64.633 62.300 0.238 0.000 1.032 125 V CB -0.752 31.142 31.823 0.118 0.000 0.645 125 V HN 0.461 nan 8.190 nan 0.000 0.447 126 R N 0.586 121.130 120.500 0.072 0.000 2.091 126 R HA -0.180 4.161 4.340 0.001 0.000 0.238 126 R C 2.656 178.978 176.300 0.036 0.000 1.136 126 R CA 1.865 57.991 56.100 0.043 0.000 0.959 126 R CB -0.621 29.695 30.300 0.026 0.000 0.856 126 R HN 0.725 nan 8.270 nan 0.000 0.437 127 S N 0.509 116.229 115.700 0.033 0.000 2.399 127 S HA -0.096 4.375 4.470 0.001 0.000 0.231 127 S C 1.730 176.325 174.600 -0.008 0.000 1.022 127 S CA 0.798 59.004 58.200 0.010 0.000 0.983 127 S CB -0.083 63.119 63.200 0.003 0.000 0.803 127 S HN 0.196 nan 8.310 nan 0.000 0.480 128 R N 1.040 121.536 120.500 -0.007 0.000 2.313 128 R HA 0.203 4.544 4.340 0.001 0.000 0.199 128 R C 1.609 177.910 176.300 0.002 0.000 0.958 128 R CA 0.628 56.697 56.100 -0.051 0.000 1.047 128 R CB -0.841 29.374 30.300 -0.141 0.000 0.955 128 R HN 0.705 nan 8.270 nan 0.000 0.481 129 G N 0.373 109.189 108.800 0.027 0.000 2.136 129 G HA2 -0.231 3.730 3.960 0.001 0.000 0.242 129 G HA3 -0.231 3.730 3.960 0.001 0.000 0.242 129 G C 0.416 175.349 174.900 0.055 0.000 0.989 129 G CA 0.094 45.217 45.100 0.038 0.000 0.682 129 G HN 0.546 nan 8.290 nan 0.000 0.522 130 G N -1.060 107.781 108.800 0.068 0.000 2.395 130 G HA2 0.700 4.660 3.960 0.001 0.000 0.283 130 G HA3 0.700 4.660 3.960 0.001 0.000 0.283 130 G C 0.666 175.565 174.900 -0.002 0.000 1.178 130 G CA 0.300 45.424 45.100 0.039 0.000 0.837 130 G HN 1.414 nan 8.290 nan 0.000 0.518 131 A N 1.255 124.036 122.820 -0.065 0.000 2.545 131 A HA 0.565 4.886 4.320 0.001 0.000 0.263 131 A C -0.118 177.395 177.584 -0.119 0.000 1.202 131 A CA 0.028 52.039 52.037 -0.043 0.000 0.959 131 A CB 0.206 19.253 19.000 0.079 0.000 1.124 131 A HN 0.739 nan 8.150 nan 0.000 0.543 132 L N -0.107 120.991 121.223 -0.209 0.000 2.505 132 L HA 0.695 5.036 4.340 0.001 0.000 0.266 132 L C -1.890 174.876 176.870 -0.173 0.000 0.954 132 L CA -0.567 54.146 54.840 -0.212 0.000 0.852 132 L CB 2.089 43.953 42.059 -0.325 0.000 1.282 132 L HN 0.095 nan 8.230 nan 0.000 0.403 133 L N 4.068 125.213 121.223 -0.130 0.000 2.333 133 L HA 0.652 4.992 4.340 0.001 0.000 0.280 133 L C -0.727 176.173 176.870 0.051 0.000 1.004 133 L CA 0.159 54.965 54.840 -0.058 0.000 0.820 133 L CB 1.695 43.757 42.059 0.004 0.000 1.247 133 L HN 0.723 nan 8.230 nan 0.000 0.416 134 E N 5.370 125.577 120.200 0.011 0.000 2.221 134 E HA 0.728 5.079 4.350 0.001 0.000 0.268 134 E C -1.193 175.365 176.600 -0.069 0.000 0.933 134 E CA -0.709 55.702 56.400 0.019 0.000 0.809 134 E CB 2.587 32.273 29.700 -0.023 0.000 1.190 134 E HN 0.512 nan 8.360 nan 0.000 0.406 135 I N 0.793 121.281 120.570 -0.136 0.000 2.802 135 I HA 0.311 4.481 4.170 0.001 0.000 0.298 135 I C -1.074 174.891 176.117 -0.252 0.000 1.176 135 I CA -0.984 60.131 61.300 -0.308 0.000 1.025 135 I CB 2.236 39.854 38.000 -0.635 0.000 1.243 135 I HN 0.386 nan 8.210 nan 0.000 0.424 136 N N 3.212 121.725 118.700 -0.312 0.000 2.392 136 N HA 0.668 5.409 4.740 0.001 0.000 0.283 136 N C -1.367 173.958 175.510 -0.309 0.000 1.003 136 N CA -0.571 52.267 53.050 -0.353 0.000 0.892 136 N CB 2.516 40.586 38.487 -0.694 0.000 1.193 136 N HN 0.203 nan 8.380 nan 0.000 0.487 137 V N 0.982 120.775 119.914 -0.201 0.000 2.638 137 V HA 0.234 4.355 4.120 0.001 0.000 0.306 137 V C -0.428 175.626 176.094 -0.067 0.000 1.052 137 V CA -0.945 61.285 62.300 -0.117 0.000 0.885 137 V CB 1.926 33.718 31.823 -0.052 0.000 0.999 137 V HN 0.661 nan 8.190 nan 0.000 0.424 138 D N 3.114 123.482 120.400 -0.053 0.000 2.458 138 D HA 0.085 4.725 4.640 0.001 0.000 0.243 138 D C 1.352 177.651 176.300 -0.001 0.000 1.146 138 D CA 0.918 54.906 54.000 -0.021 0.000 0.877 138 D CB 2.082 42.870 40.800 -0.020 0.000 1.176 138 D HN 0.707 nan 8.370 nan 0.000 0.461 139 G N 2.431 111.237 108.800 0.009 0.000 2.448 139 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 139 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 139 G C 1.251 176.160 174.900 0.015 0.000 1.127 139 G CA 0.654 45.764 45.100 0.016 0.000 0.766 139 G HN 0.546 nan 8.290 nan 0.000 0.552 140 E N 0.410 120.616 120.200 0.010 0.000 2.347 140 E HA -0.065 4.285 4.350 0.001 0.000 0.196 140 E C 0.760 177.364 176.600 0.006 0.000 1.008 140 E CA 0.436 56.841 56.400 0.009 0.000 0.852 140 E CB -0.238 29.467 29.700 0.008 0.000 0.783 140 E HN 0.425 nan 8.360 nan 0.000 0.505 141 D N 0.463 120.865 120.400 0.003 0.000 2.619 141 D HA 0.044 4.685 4.640 0.001 0.000 0.224 141 D C 1.152 177.457 176.300 0.008 0.000 1.133 141 D CA 0.609 54.607 54.000 -0.003 0.000 1.017 141 D CB 0.210 41.003 40.800 -0.012 0.000 1.077 141 D HN 0.415 nan 8.370 nan 0.000 0.503 142 T N -1.200 113.360 114.554 0.009 0.000 2.915 142 T HA -0.148 4.203 4.350 0.001 0.000 0.269 142 T C 1.290 176.002 174.700 0.020 0.000 1.071 142 T CA 0.631 62.743 62.100 0.019 0.000 1.132 142 T CB 0.177 69.054 68.868 0.016 0.000 0.878 142 T HN 0.073 nan 8.240 nan 0.000 0.479 143 D N 2.053 122.454 120.400 0.002 0.000 2.097 143 D HA 0.081 4.722 4.640 0.001 0.000 0.197 143 D C 2.485 178.782 176.300 -0.004 0.000 0.984 143 D CA 1.455 55.454 54.000 -0.003 0.000 0.826 143 D CB -0.669 40.110 40.800 -0.035 0.000 0.973 143 D HN 0.538 nan 8.370 nan 0.000 0.460 144 A N 0.991 123.790 122.820 -0.036 0.000 1.898 144 A HA -0.169 4.152 4.320 0.001 0.000 0.216 144 A C 2.162 179.791 177.584 0.075 0.000 1.181 144 A CA 1.218 53.218 52.037 -0.063 0.000 0.620 144 A CB -0.406 18.595 19.000 0.002 0.000 0.819 144 A HN 0.114 nan 8.150 nan 0.000 0.442 145 R N -0.909 119.655 120.500 0.107 0.000 2.083 145 R HA -0.132 4.209 4.340 0.001 0.000 0.237 145 R C 2.516 178.888 176.300 0.121 0.000 1.137 145 R CA 1.633 57.816 56.100 0.138 0.000 0.951 145 R CB -0.348 30.005 30.300 0.088 0.000 0.851 145 R HN 0.554 nan 8.270 nan 0.000 0.434 146 R N 0.214 120.767 120.500 0.088 0.000 2.096 146 R HA -0.158 4.183 4.340 0.001 0.000 0.235 146 R C 2.082 178.434 176.300 0.087 0.000 1.127 146 R CA 1.444 57.592 56.100 0.081 0.000 0.968 146 R CB -0.260 30.081 30.300 0.069 0.000 0.861 146 R HN 0.197 nan 8.270 nan 0.000 0.440 147 F N 0.096 119.990 119.950 -0.093 0.000 2.102 147 F HA -0.213 4.315 4.527 0.001 0.000 0.298 147 F C 1.378 177.046 175.800 -0.220 0.000 1.105 147 F CA 1.477 59.359 58.000 -0.197 0.000 1.239 147 F CB -0.310 38.452 39.000 -0.396 0.000 0.991 147 F HN -0.010 nan 8.300 nan 0.000 0.474 148 Y N 0.882 121.210 120.300 0.046 0.000 2.263 148 Y HA -0.095 4.456 4.550 0.002 0.000 0.292 148 Y C 2.419 178.335 175.900 0.027 0.000 1.130 148 Y CA 1.506 59.547 58.100 -0.099 0.000 1.179 148 Y CB -1.022 37.307 38.460 -0.218 0.000 0.998 148 Y HN 0.183 nan 8.280 nan 0.000 0.532 149 E N -0.316 119.993 120.200 0.181 0.000 2.150 149 E HA -0.144 4.207 4.350 0.001 0.000 0.193 149 E C 2.187 178.829 176.600 0.070 0.000 0.985 149 E CA 0.831 57.315 56.400 0.141 0.000 0.814 149 E CB -0.203 29.560 29.700 0.105 0.000 0.752 149 E HN 0.419 nan 8.360 nan 0.000 0.466 150 A N 0.839 123.660 122.820 0.002 0.000 2.168 150 A HA -0.029 4.292 4.320 0.001 0.000 0.215 150 A C 1.465 179.008 177.584 -0.068 0.000 1.152 150 A CA 0.558 52.570 52.037 -0.041 0.000 0.716 150 A CB 0.039 18.996 19.000 -0.071 0.000 0.794 150 A HN 0.008 nan 8.150 nan 0.000 0.465 151 R N -1.587 118.884 120.500 -0.048 0.000 2.748 151 R HA 0.353 4.693 4.340 0.001 0.000 0.395 151 R C 0.833 177.205 176.300 0.119 0.000 1.128 151 R CA 0.433 56.522 56.100 -0.018 0.000 1.042 151 R CB 0.314 30.530 30.300 -0.140 0.000 1.392 151 R HN 0.511 nan 8.270 nan 0.000 0.582 152 G N 0.159 108.999 108.800 0.066 0.000 2.175 152 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 152 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 152 G C -0.076 174.744 174.900 -0.133 0.000 0.982 152 G CA -0.368 44.701 45.100 -0.052 0.000 0.641 152 G HN 0.229 nan 8.290 nan 0.000 0.527 153 F N 0.873 120.823 119.950 0.001 0.000 2.385 153 F HA 0.726 5.253 4.527 0.001 0.000 0.336 153 F C 0.810 176.615 175.800 0.008 0.000 1.100 153 F CA 0.228 58.228 58.000 -0.001 0.000 1.116 153 F CB 2.094 41.097 39.000 0.004 0.000 1.166 153 F HN 0.026 nan 8.300 nan 0.000 0.511 154 T N 1.313 115.963 114.554 0.159 0.000 2.906 154 T HA 0.220 4.571 4.350 0.001 0.000 0.295 154 T C 0.106 174.866 174.700 0.101 0.000 1.075 154 T CA -0.692 61.471 62.100 0.106 0.000 1.005 154 T CB 1.221 70.118 68.868 0.048 0.000 1.136 154 T HN 0.765 nan 8.240 nan 0.000 0.498 155 N N 1.513 120.261 118.700 0.079 0.000 2.203 155 N HA 0.094 4.835 4.740 0.001 0.000 0.207 155 N C -0.279 175.264 175.510 0.054 0.000 1.130 155 N CA -0.107 52.984 53.050 0.068 0.000 0.861 155 N CB 0.529 39.055 38.487 0.065 0.000 1.005 155 N HN 0.772 nan 8.380 nan 0.000 0.507 156 T N -2.346 112.236 114.554 0.045 0.000 2.952 156 T HA 0.369 4.720 4.350 0.001 0.000 0.305 156 T C -0.460 174.254 174.700 0.024 0.000 1.064 156 T CA -0.778 61.343 62.100 0.034 0.000 1.008 156 T CB 2.458 71.344 68.868 0.030 0.000 1.078 156 T HN -0.023 nan 8.240 nan 0.000 0.459 157 E N 2.200 122.410 120.200 0.017 0.000 2.392 157 E HA 0.203 4.553 4.350 0.001 0.000 0.256 157 E C -1.415 175.186 176.600 0.001 0.000 1.145 157 E CA -1.946 54.458 56.400 0.006 0.000 0.929 157 E CB 0.525 30.224 29.700 -0.002 0.000 0.998 157 E HN 0.443 nan 8.360 nan 0.000 0.442 158 P HA -0.119 nan 4.420 nan 0.000 0.215 158 P C 0.284 177.580 177.300 -0.006 0.000 1.157 158 P CA 1.194 64.290 63.100 -0.006 0.000 0.863 158 P CB 0.232 31.925 31.700 -0.012 0.000 0.787 159 N N -0.553 118.140 118.700 -0.011 0.000 2.383 159 N HA 0.064 4.805 4.740 0.001 0.000 0.192 159 N C 1.022 176.528 175.510 -0.007 0.000 1.141 159 N CA 0.334 53.378 53.050 -0.011 0.000 0.851 159 N CB -0.083 38.394 38.487 -0.017 0.000 0.976 159 N HN 0.119 nan 8.380 nan 0.000 0.465 160 G N -0.316 108.483 108.800 -0.002 0.000 2.476 160 G HA2 0.190 4.151 3.960 0.001 0.000 0.269 160 G HA3 0.190 4.151 3.960 0.001 0.000 0.269 160 G C 0.637 175.542 174.900 0.008 0.000 1.195 160 G CA -0.189 44.913 45.100 0.004 0.000 0.843 160 G HN 0.041 nan 8.290 nan 0.000 0.545 161 T N -0.734 113.826 114.554 0.011 0.000 2.990 161 T HA 0.232 4.583 4.350 0.001 0.000 0.250 161 T C 0.573 175.284 174.700 0.018 0.000 1.041 161 T CA 0.899 63.006 62.100 0.012 0.000 1.010 161 T CB -0.235 68.639 68.868 0.010 0.000 1.003 161 T HN 0.801 nan 8.240 nan 0.000 0.499 162 E N 0.160 120.373 120.200 0.023 0.000 2.445 162 E HA 0.541 4.892 4.350 0.001 0.000 0.279 162 E C -3.042 173.580 176.600 0.037 0.000 1.018 162 E CA -2.006 54.411 56.400 0.029 0.000 0.816 162 E CB 0.607 30.325 29.700 0.030 0.000 1.356 162 E HN -0.104 nan 8.360 nan 0.000 0.462 166 Y N 1.843 122.179 120.300 0.060 0.000 2.341 166 Y HA 0.614 5.164 4.550 0.001 0.000 0.340 166 Y C -1.353 174.581 175.900 0.056 0.000 0.997 166 Y CA -0.258 57.897 58.100 0.092 0.000 1.149 166 Y CB 0.756 39.242 38.460 0.043 0.000 1.171 166 Y HN 0.329 nan 8.280 nan 0.000 0.494 167 Y N 6.327 126.376 120.300 -0.417 0.000 2.468 167 Y HA 0.473 5.023 4.550 0.001 0.000 0.342 167 Y C -0.924 174.675 175.900 -0.501 0.000 1.021 167 Y CA -0.686 57.202 58.100 -0.354 0.000 1.079 167 Y CB 1.493 39.836 38.460 -0.197 0.000 1.226 167 Y HN 0.623 nan 8.280 nan 0.000 0.460 168 Y N -0.257 119.871 120.300 -0.286 0.000 2.625 168 Y HA 0.799 5.349 4.550 0.000 0.000 0.338 168 Y C -1.562 174.307 175.900 -0.051 0.000 1.123 168 Y CA -1.962 56.015 58.100 -0.206 0.000 1.046 168 Y CB 1.704 40.039 38.460 -0.210 0.000 1.299 168 Y HN 0.577 nan 8.280 nan 0.000 0.464 169 R N 1.825 122.314 120.500 -0.019 0.000 2.533 169 R HA 0.353 4.694 4.340 0.001 0.000 0.288 169 R C -1.623 174.745 176.300 0.114 0.000 1.039 169 R CA -0.520 55.544 56.100 -0.061 0.000 0.909 169 R CB 1.766 32.036 30.300 -0.049 0.000 1.195 169 R HN 0.983 nan 8.270 nan 0.000 0.438 170 E N 4.427 124.706 120.200 0.131 0.000 2.289 170 E HA 0.225 4.576 4.350 0.001 0.000 0.278 170 E C -0.322 176.322 176.600 0.073 0.000 1.032 170 E CA -0.162 56.324 56.400 0.144 0.000 0.854 170 E CB 1.324 31.120 29.700 0.160 0.000 1.046 170 E HN 0.368 nan 8.360 nan 0.000 0.409 171 L N 0.000 121.261 121.223 0.063 0.000 2.949 171 L HA 0.000 4.341 4.340 0.001 0.000 0.249 171 L CA 0.000 54.864 54.840 0.040 0.000 0.813 171 L CB 0.000 42.081 42.059 0.036 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502