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 3k6j_1_A DATA FIRST_RESID -6 DATA SEQUENCE HHSTGENLYF QGSEVRSYLM EAHSLAGQWS LPNDRGDHTN SEAYDVNSVA DATA SEQUENCE IIGGGTMGKA MAICFGLAGI ETFLVVRNEQ RCKQELEVMY AREKSFKRLN DATA SEQUENCE DKRIEKINAN LKITSDFHKL SNCDLIVESV IEDMKLKKEL FANLENICKS DATA SEQUENCE TCIFGTNTSS LDLNEISSVL RDPSNLVGIH FFNPANVIRL VEIIYGSHTS DATA SEQUENCE SQAIATAFQA CESIKKLPVL VGNCKSFVFN RLLHVYFDQS QKLMYEYGYL DATA SEQUENCE PHQIDKIITN FGFLMGPMTV ADMNGFDVME KLKKENGLEP NPIEKEMWRL DATA SEQUENCE KRYGRKTNKG FYKYDDKTQR KENDTEMEQI IRRVXXXAKS NIQIINDQDV DATA SEQUENCE INFMLYPTVN EGYRCIEEGV ISNESLIDIM FILGFGWPIH SGGPMRFGKT DATA SEQUENCE EGLDKIANML VHWSSLEPKE SAYIVADALK TAN 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 -6 H HA 0.000 nan 4.556 nan 0.000 0.296 -6 H C 0.000 174.937 175.328 -0.651 0.000 0.993 -6 H CA 0.000 55.677 56.048 -0.619 0.000 1.023 -6 H CB 0.000 29.259 29.762 -0.839 0.000 1.292 -5 H N -0.523 118.509 119.070 -0.064 0.000 3.415 -5 H HA -0.181 4.551 4.556 0.292 0.000 0.213 -5 H C 1.107 176.370 175.328 -0.107 0.000 1.091 -5 H CA 1.292 57.246 56.048 -0.157 0.000 1.182 -5 H CB -1.676 27.692 29.762 -0.655 0.000 1.160 -5 H HN 0.482 nan 8.280 nan 0.000 0.319 -4 S N 0.050 115.732 115.700 -0.029 0.000 2.575 -4 S HA 0.067 4.714 4.470 0.294 0.000 0.215 -4 S C 1.495 176.085 174.600 -0.017 0.000 0.966 -4 S CA 0.660 58.841 58.200 -0.032 0.000 0.911 -4 S CB 0.027 63.184 63.200 -0.072 0.000 0.780 -4 S HN 0.557 nan 8.310 nan 0.000 0.514 -3 T N -2.958 111.594 114.554 -0.003 0.000 3.331 -3 T HA 0.587 5.114 4.350 0.294 0.000 0.282 -3 T C 1.116 175.815 174.700 -0.002 0.000 1.010 -3 T CA 0.133 62.227 62.100 -0.009 0.000 0.928 -3 T CB -0.113 68.748 68.868 -0.013 0.000 1.154 -3 T HN 1.053 nan 8.240 nan 0.000 0.516 -2 G N 1.647 110.452 108.800 0.008 0.000 2.147 -2 G HA2 -0.276 3.861 3.960 0.294 0.000 0.244 -2 G HA3 -0.276 3.861 3.960 0.294 0.000 0.244 -2 G C 0.473 175.365 174.900 -0.014 0.000 1.005 -2 G CA 0.378 45.462 45.100 -0.028 0.000 0.713 -2 G HN 0.564 nan 8.290 nan 0.000 0.515 -1 E N 0.116 120.361 120.200 0.075 0.000 2.153 -1 E HA -0.032 4.495 4.350 0.294 0.000 0.194 -1 E C 2.150 178.811 176.600 0.103 0.000 0.988 -1 E CA 1.272 57.753 56.400 0.135 0.000 0.811 -1 E CB -0.177 29.616 29.700 0.155 0.000 0.746 -1 E HN 0.698 nan 8.360 nan 0.000 0.466 0 N N 0.052 118.775 118.700 0.039 0.000 2.412 0 N HA 0.044 4.961 4.740 0.294 0.000 0.184 0 N C 1.342 176.792 175.510 -0.100 0.000 1.101 0 N CA -0.025 52.988 53.050 -0.062 0.000 0.881 0 N CB 0.163 38.508 38.487 -0.238 0.000 0.969 0 N HN 0.149 nan 8.380 nan 0.000 0.459 1 L N 0.293 121.429 121.223 -0.146 0.000 2.129 1 L HA -0.218 4.299 4.340 0.294 0.000 0.212 1 L C 1.611 178.325 176.870 -0.260 0.000 1.087 1 L CA 1.336 56.051 54.840 -0.207 0.000 0.757 1 L CB -0.454 41.423 42.059 -0.303 0.000 0.896 1 L HN 0.235 nan 8.230 nan 0.000 0.434 2 Y N -1.305 118.793 120.300 -0.337 0.000 2.298 2 Y HA -0.251 4.475 4.550 0.294 0.000 0.287 2 Y C 1.825 177.405 175.900 -0.535 0.000 1.164 2 Y CA 1.554 59.362 58.100 -0.487 0.000 1.229 2 Y CB -0.365 37.624 38.460 -0.785 0.000 0.977 2 Y HN 0.127 nan 8.280 nan 0.000 0.538 3 F N -1.755 118.252 119.950 0.095 0.000 2.682 3 F HA 0.176 4.879 4.527 0.294 0.000 0.308 3 F C 0.919 176.950 175.800 0.385 0.000 1.093 3 F CA -0.729 57.406 58.000 0.225 0.000 1.244 3 F CB 0.265 39.356 39.000 0.152 0.000 1.052 3 F HN -0.252 nan 8.300 nan 0.000 0.573 4 Q N 2.323 122.337 119.800 0.356 0.000 2.286 4 Q HA 0.302 4.819 4.340 0.294 0.000 0.267 4 Q C 0.296 176.522 176.000 0.378 0.000 1.028 4 Q CA -0.042 55.927 55.803 0.276 0.000 0.901 4 Q CB 0.994 29.800 28.738 0.113 0.000 1.183 4 Q HN 0.327 nan 8.270 nan 0.000 0.392 5 G N 3.122 112.094 108.800 0.288 0.000 2.569 5 G HA2 0.331 4.467 3.960 0.294 0.000 0.249 5 G HA3 0.331 4.467 3.960 0.294 0.000 0.249 5 G C -0.291 174.671 174.900 0.102 0.000 1.216 5 G CA -0.046 45.142 45.100 0.146 0.000 0.845 5 G HN 0.866 nan 8.290 nan 0.000 0.568 6 S N 0.205 115.936 115.700 0.053 0.000 2.606 6 S HA 0.122 4.769 4.470 0.294 0.000 0.257 6 S C 1.214 175.835 174.600 0.035 0.000 1.327 6 S CA -0.108 58.119 58.200 0.044 0.000 0.984 6 S CB 1.026 64.239 63.200 0.021 0.000 0.941 6 S HN 0.637 nan 8.310 nan 0.000 0.576 7 E N 0.369 120.585 120.200 0.028 0.000 2.097 7 E HA -0.125 4.401 4.350 0.294 0.000 0.196 7 E C 2.164 178.790 176.600 0.043 0.000 1.000 7 E CA 1.227 57.643 56.400 0.026 0.000 0.804 7 E CB -0.887 28.810 29.700 -0.004 0.000 0.740 7 E HN 0.512 nan 8.360 nan 0.000 0.454 8 V N 1.255 121.183 119.914 0.023 0.000 2.270 8 V HA -0.214 4.082 4.120 0.294 0.000 0.245 8 V C 2.645 178.778 176.094 0.065 0.000 1.043 8 V CA 1.943 64.270 62.300 0.046 0.000 1.014 8 V CB -0.537 31.287 31.823 0.001 0.000 0.645 8 V HN 0.179 nan 8.190 nan 0.000 0.447 9 R N 0.180 120.676 120.500 -0.007 0.000 2.081 9 R HA -0.152 4.364 4.340 0.294 0.000 0.235 9 R C 2.459 178.771 176.300 0.020 0.000 1.131 9 R CA 1.924 57.992 56.100 -0.054 0.000 0.960 9 R CB -0.309 29.884 30.300 -0.178 0.000 0.856 9 R HN 0.514 nan 8.270 nan 0.000 0.436 10 S N -0.028 115.705 115.700 0.056 0.000 2.382 10 S HA -0.189 4.458 4.470 0.294 0.000 0.228 10 S C 1.466 176.131 174.600 0.109 0.000 1.027 10 S CA 1.239 59.493 58.200 0.090 0.000 0.991 10 S CB -0.538 62.715 63.200 0.087 0.000 0.823 10 S HN 0.432 nan 8.310 nan 0.000 0.469 11 Y N 2.361 122.656 120.300 -0.009 0.000 2.114 11 Y HA -0.155 4.571 4.550 0.294 0.000 0.282 11 Y C 1.857 177.737 175.900 -0.034 0.000 1.165 11 Y CA 1.305 59.391 58.100 -0.023 0.000 1.148 11 Y CB -0.544 37.899 38.460 -0.028 0.000 0.972 11 Y HN 0.166 nan 8.280 nan 0.000 0.504 12 L N -1.307 119.897 121.223 -0.033 0.000 2.109 12 L HA -0.199 4.317 4.340 0.294 0.000 0.207 12 L C 2.305 179.130 176.870 -0.075 0.000 1.086 12 L CA 0.746 55.515 54.840 -0.117 0.000 0.760 12 L CB -0.467 41.584 42.059 -0.014 0.000 0.910 12 L HN 0.226 nan 8.230 nan 0.000 0.437 13 M N -0.533 119.101 119.600 0.057 0.000 2.288 13 M HA -0.096 4.560 4.480 0.294 0.000 0.266 13 M C 2.056 178.445 176.300 0.149 0.000 1.072 13 M CA 1.360 56.811 55.300 0.252 0.000 1.132 13 M CB -0.815 32.007 32.600 0.369 0.000 1.386 13 M HN 0.198 nan 8.290 nan 0.000 0.432 14 E N 0.678 120.895 120.200 0.028 0.000 2.118 14 E HA -0.137 4.389 4.350 0.294 0.000 0.195 14 E C 1.987 178.500 176.600 -0.145 0.000 0.992 14 E CA 1.326 57.722 56.400 -0.007 0.000 0.804 14 E CB -0.187 29.502 29.700 -0.019 0.000 0.741 14 E HN 0.502 nan 8.360 nan 0.000 0.458 15 A N 0.980 123.604 122.820 -0.326 0.000 2.084 15 A HA -0.216 4.281 4.320 0.294 0.000 0.221 15 A C 1.397 178.651 177.584 -0.549 0.000 1.161 15 A CA 1.438 53.191 52.037 -0.475 0.000 0.653 15 A CB -0.532 18.078 19.000 -0.650 0.000 0.802 15 A HN 0.302 nan 8.150 nan 0.000 0.457 16 H N -1.010 117.860 119.070 -0.333 0.000 2.551 16 H HA 0.182 4.914 4.556 0.294 0.000 0.271 16 H C 0.690 175.761 175.328 -0.430 0.000 0.984 16 H CA 0.517 56.235 56.048 -0.549 0.000 1.164 16 H CB -0.027 29.001 29.762 -1.222 0.000 1.437 16 H HN 0.441 nan 8.280 nan 0.000 0.550 17 S N 1.029 116.664 115.700 -0.107 0.000 2.528 17 S HA 0.134 4.781 4.470 0.294 0.000 0.277 17 S C 1.023 175.632 174.600 0.015 0.000 1.297 17 S CA -0.551 57.676 58.200 0.046 0.000 1.052 17 S CB 0.353 63.615 63.200 0.104 0.000 0.917 17 S HN 0.310 nan 8.310 nan 0.000 0.492 18 L N 4.574 125.819 121.223 0.037 0.000 2.728 18 L HA 0.253 4.770 4.340 0.294 0.000 0.235 18 L C 2.103 178.987 176.870 0.024 0.000 1.197 18 L CA 0.008 54.853 54.840 0.008 0.000 0.992 18 L CB -0.584 41.473 42.059 -0.003 0.000 1.263 18 L HN 0.863 nan 8.230 nan 0.000 0.484 19 A N 0.398 123.270 122.820 0.087 0.000 2.015 19 A HA -0.075 4.421 4.320 0.294 0.000 0.219 19 A C 2.299 180.043 177.584 0.266 0.000 1.163 19 A CA 1.482 53.628 52.037 0.181 0.000 0.646 19 A CB -0.601 18.519 19.000 0.201 0.000 0.806 19 A HN 0.457 nan 8.150 nan 0.000 0.448 20 G N -0.938 107.967 108.800 0.175 0.000 2.498 20 G HA2 -0.116 4.020 3.960 0.294 0.000 0.219 20 G HA3 -0.116 4.020 3.960 0.294 0.000 0.219 20 G C 1.055 175.817 174.900 -0.230 0.000 1.119 20 G CA 0.501 45.683 45.100 0.138 0.000 0.766 20 G HN 0.642 nan 8.290 nan 0.000 0.552 21 Q N 1.209 120.794 119.800 -0.359 0.000 2.894 21 Q HA 0.131 4.648 4.340 0.294 0.000 0.358 21 Q C 0.009 175.688 176.000 -0.535 0.000 1.155 21 Q CA -0.801 54.454 55.803 -0.914 0.000 0.960 21 Q CB 0.019 28.445 28.738 -0.519 0.000 1.428 21 Q HN 0.713 nan 8.270 nan 0.000 0.437 22 W N -0.119 120.939 121.300 -0.404 0.000 2.184 22 W HA 0.512 5.348 4.660 0.294 0.000 0.338 22 W C -0.356 176.126 176.519 -0.062 0.000 1.257 22 W CA -0.643 56.572 57.345 -0.218 0.000 1.243 22 W CB 0.557 29.746 29.460 -0.451 0.000 1.122 22 W HN 0.066 nan 8.180 nan 0.000 0.585 23 S N 2.721 118.566 115.700 0.242 0.000 2.548 23 S HA 0.559 5.205 4.470 0.294 0.000 0.276 23 S C -0.706 174.010 174.600 0.194 0.000 1.129 23 S CA -0.768 57.521 58.200 0.148 0.000 0.931 23 S CB 0.978 64.176 63.200 -0.005 0.000 1.068 23 S HN 0.502 nan 8.310 nan 0.000 0.480 24 L N 3.740 125.047 121.223 0.141 0.000 2.475 24 L HA 0.450 4.967 4.340 0.294 0.000 0.253 24 L C -1.903 174.861 176.870 -0.177 0.000 1.198 24 L CA -2.061 52.676 54.840 -0.171 0.000 0.814 24 L CB 0.334 42.292 42.059 -0.168 0.000 1.134 24 L HN 0.503 nan 8.230 nan 0.000 0.478 25 P HA 0.127 nan 4.420 nan 0.000 0.271 25 P C -0.347 176.905 177.300 -0.079 0.000 1.233 25 P CA -0.127 62.903 63.100 -0.116 0.000 0.789 25 P CB 0.381 32.034 31.700 -0.078 0.000 0.951 26 N N -0.103 118.572 118.700 -0.043 0.000 1.211 26 N HA -0.317 4.600 4.740 0.294 0.000 0.135 26 N C 0.318 175.800 175.510 -0.047 0.000 0.603 26 N CA 2.153 55.181 53.050 -0.037 0.000 0.964 26 N CB -1.401 37.066 38.487 -0.032 0.000 1.307 26 N HN 0.564 nan 8.380 nan 0.000 0.501 27 D N -0.212 120.159 120.400 -0.048 0.000 2.462 27 D HA 0.270 5.086 4.640 0.294 0.000 0.221 27 D C 0.769 177.038 176.300 -0.051 0.000 1.173 27 D CA -0.054 53.917 54.000 -0.050 0.000 0.831 27 D CB 0.288 41.062 40.800 -0.042 0.000 1.001 27 D HN 0.247 nan 8.370 nan 0.000 0.499 28 R N -0.160 120.305 120.500 -0.058 0.000 2.237 28 R HA 0.253 4.770 4.340 0.294 0.000 0.219 28 R C 0.921 177.206 176.300 -0.025 0.000 1.080 28 R CA 0.755 56.824 56.100 -0.052 0.000 0.995 28 R CB 0.198 30.449 30.300 -0.082 0.000 0.875 28 R HN 0.163 nan 8.270 nan 0.000 0.462 29 G N 0.896 109.678 108.800 -0.031 0.000 2.375 29 G HA2 0.059 4.195 3.960 0.294 0.000 0.663 29 G HA3 0.059 4.195 3.960 0.294 0.000 0.663 29 G C -1.923 172.944 174.900 -0.054 0.000 1.391 29 G CA -0.465 44.620 45.100 -0.026 0.000 0.949 29 G HN 0.213 nan 8.290 nan 0.000 0.646 30 D N -2.510 117.721 120.400 -0.282 0.000 2.759 30 D HA 0.447 5.263 4.640 0.294 0.000 0.321 30 D C 1.309 176.875 176.300 -1.223 0.000 1.267 30 D CA 0.078 53.619 54.000 -0.766 0.000 0.933 30 D CB 0.006 40.519 40.800 -0.479 0.000 1.431 30 D HN 0.787 nan 8.370 nan 0.000 0.504 31 H N -1.311 116.723 119.070 -1.727 0.000 2.489 31 H HA -0.071 4.660 4.556 0.292 0.000 0.293 31 H C 1.248 176.245 175.328 -0.551 0.000 1.066 31 H CA 1.981 57.261 56.048 -1.281 0.000 1.305 31 H CB -0.790 28.218 29.762 -1.257 0.000 1.386 31 H HN 0.518 nan 8.280 nan 0.000 0.551 32 T N 0.180 114.103 114.554 -1.050 0.000 2.985 32 T HA -0.129 4.398 4.350 0.294 0.000 0.266 32 T C 1.119 175.604 174.700 -0.359 0.000 1.076 32 T CA 0.936 62.650 62.100 -0.645 0.000 1.135 32 T CB -0.368 68.147 68.868 -0.589 0.000 0.890 32 T HN 0.571 nan 8.240 nan 0.000 0.480 33 N N 0.067 118.568 118.700 -0.333 0.000 2.351 33 N HA 0.290 5.207 4.740 0.294 0.000 0.254 33 N C -0.927 174.505 175.510 -0.130 0.000 1.241 33 N CA -0.642 52.290 53.050 -0.197 0.000 0.883 33 N CB 0.688 39.071 38.487 -0.174 0.000 1.202 33 N HN 0.140 nan 8.380 nan 0.000 0.512 34 S N 0.069 115.701 115.700 -0.113 0.000 2.561 34 S HA 0.229 4.875 4.470 0.294 0.000 0.303 34 S C -1.044 173.551 174.600 -0.009 0.000 1.110 34 S CA -0.831 57.365 58.200 -0.006 0.000 1.034 34 S CB 2.026 65.326 63.200 0.168 0.000 1.010 34 S HN 0.341 nan 8.310 nan 0.000 0.482 35 E N 2.398 122.560 120.200 -0.063 0.000 2.229 35 E HA 0.522 5.049 4.350 0.294 0.000 0.283 35 E C -0.609 175.867 176.600 -0.206 0.000 1.030 35 E CA -0.602 55.720 56.400 -0.131 0.000 0.836 35 E CB 0.764 30.351 29.700 -0.188 0.000 1.068 35 E HN 0.668 nan 8.360 nan 0.000 0.401 36 A N 5.013 127.760 122.820 -0.122 0.000 2.260 36 A HA 0.339 4.835 4.320 0.294 0.000 0.308 36 A C -1.154 176.354 177.584 -0.126 0.000 1.254 36 A CA -0.527 51.452 52.037 -0.096 0.000 0.874 36 A CB 0.140 19.178 19.000 0.063 0.000 1.153 36 A HN 0.600 nan 8.150 nan 0.000 0.527 37 Y N 1.305 121.646 120.300 0.068 0.000 2.457 37 Y HA 0.130 4.855 4.550 0.291 0.000 0.341 37 Y C 0.736 176.677 175.900 0.069 0.000 1.240 37 Y CA 0.031 58.164 58.100 0.055 0.000 1.437 37 Y CB 0.412 38.895 38.460 0.038 0.000 1.328 37 Y HN 0.582 nan 8.280 nan 0.000 0.588 38 D N 0.991 121.531 120.400 0.232 0.000 2.345 38 D HA 0.192 5.008 4.640 0.294 0.000 0.247 38 D C -0.786 175.609 176.300 0.159 0.000 1.108 38 D CA -0.075 54.023 54.000 0.163 0.000 0.894 38 D CB 1.629 42.504 40.800 0.125 0.000 1.203 38 D HN 0.178 nan 8.370 nan 0.000 0.430 39 V N 3.356 123.359 119.914 0.149 0.000 2.277 39 V HA 0.122 4.418 4.120 0.294 0.000 0.269 39 V C 0.825 176.991 176.094 0.120 0.000 1.036 39 V CA -0.322 62.060 62.300 0.136 0.000 0.821 39 V CB 0.484 32.407 31.823 0.167 0.000 1.052 39 V HN 0.435 nan 8.190 nan 0.000 0.462 40 N N 2.064 120.821 118.700 0.094 0.000 2.325 40 N HA 0.118 5.035 4.740 0.294 0.000 0.182 40 N C 0.250 175.804 175.510 0.074 0.000 1.088 40 N CA 0.085 53.185 53.050 0.083 0.000 0.879 40 N CB 0.626 39.157 38.487 0.073 0.000 0.983 40 N HN 0.513 nan 8.380 nan 0.000 0.471 41 S N 0.121 115.863 115.700 0.070 0.000 2.566 41 S HA 0.514 5.161 4.470 0.294 0.000 0.273 41 S C -1.534 173.091 174.600 0.042 0.000 1.157 41 S CA -0.583 57.662 58.200 0.076 0.000 0.938 41 S CB 0.965 64.246 63.200 0.134 0.000 1.087 41 S HN -0.187 nan 8.310 nan 0.000 0.474 42 V N 2.628 122.539 119.914 -0.006 0.000 2.914 42 V HA 0.990 5.286 4.120 0.294 0.000 0.314 42 V C -0.154 175.939 176.094 -0.003 0.000 1.084 42 V CA -0.581 61.638 62.300 -0.136 0.000 0.963 42 V CB 1.963 33.455 31.823 -0.552 0.000 1.025 42 V HN 1.088 nan 8.190 nan 0.000 0.432 43 A N 3.875 126.674 122.820 -0.035 0.000 2.393 43 A HA 0.892 5.389 4.320 0.294 0.000 0.306 43 A C -1.334 176.214 177.584 -0.060 0.000 1.050 43 A CA -0.465 51.583 52.037 0.019 0.000 0.724 43 A CB 1.294 20.306 19.000 0.021 0.000 1.248 43 A HN 0.560 nan 8.150 nan 0.000 0.424 44 I N 3.175 123.711 120.570 -0.057 0.000 2.389 44 I HA 0.347 4.693 4.170 0.294 0.000 0.288 44 I C -0.609 175.461 176.117 -0.078 0.000 0.999 44 I CA -0.290 60.970 61.300 -0.067 0.000 1.129 44 I CB 1.248 39.210 38.000 -0.064 0.000 1.288 44 I HN 0.525 nan 8.210 nan 0.000 0.444 45 I N 5.172 125.691 120.570 -0.084 0.000 2.321 45 I HA 0.648 4.995 4.170 0.294 0.000 0.291 45 I C 0.562 176.627 176.117 -0.087 0.000 0.998 45 I CA -0.208 61.024 61.300 -0.113 0.000 1.227 45 I CB 1.437 39.360 38.000 -0.128 0.000 1.368 45 I HN 0.774 nan 8.210 nan 0.000 0.466 46 G N 3.568 112.318 108.800 -0.084 0.000 3.226 46 G HA2 0.034 4.170 3.960 0.294 0.000 0.685 46 G HA3 0.034 4.170 3.960 0.294 0.000 0.685 46 G C 0.036 174.898 174.900 -0.064 0.000 1.207 46 G CA -0.487 44.573 45.100 -0.066 0.000 0.877 46 G HN 0.977 nan 8.290 nan 0.000 0.585 47 G N 0.601 109.366 108.800 -0.059 0.000 3.523 47 G HA2 0.633 4.769 3.960 0.294 0.000 0.270 47 G HA3 0.633 4.769 3.960 0.294 0.000 0.270 47 G C 1.055 175.920 174.900 -0.058 0.000 1.134 47 G CA 1.022 46.086 45.100 -0.059 0.000 0.825 47 G HN 1.374 nan 8.290 nan 0.000 0.534 48 G N -0.159 108.607 108.800 -0.056 0.000 2.631 48 G HA2 0.278 4.414 3.960 0.294 0.000 0.271 48 G HA3 0.278 4.414 3.960 0.294 0.000 0.271 48 G C 1.179 176.045 174.900 -0.057 0.000 1.302 48 G CA 0.523 45.589 45.100 -0.055 0.000 1.002 48 G HN 0.088 nan 8.290 nan 0.000 0.519 49 T N 0.541 115.063 114.554 -0.053 0.000 2.652 49 T HA -0.163 4.364 4.350 0.294 0.000 0.267 49 T C 2.592 177.263 174.700 -0.049 0.000 1.039 49 T CA 1.490 63.562 62.100 -0.047 0.000 1.153 49 T CB -0.196 68.648 68.868 -0.040 0.000 0.863 49 T HN 0.195 nan 8.240 nan 0.000 0.428 50 M N 0.917 120.483 119.600 -0.056 0.000 2.132 50 M HA 0.032 4.689 4.480 0.294 0.000 0.263 50 M C 2.789 179.033 176.300 -0.093 0.000 1.065 50 M CA 1.368 56.627 55.300 -0.068 0.000 1.122 50 M CB -1.758 30.800 32.600 -0.070 0.000 1.365 50 M HN 0.410 nan 8.290 nan 0.000 0.411 51 G N 0.487 109.239 108.800 -0.080 0.000 2.459 51 G HA2 -0.243 3.893 3.960 0.294 0.000 0.217 51 G HA3 -0.243 3.893 3.960 0.294 0.000 0.217 51 G C 1.804 176.659 174.900 -0.074 0.000 1.183 51 G CA 0.836 45.888 45.100 -0.080 0.000 0.776 51 G HN 0.414 nan 8.290 nan 0.000 0.552 52 K N 0.515 120.876 120.400 -0.066 0.000 2.057 52 K HA 0.025 4.522 4.320 0.294 0.000 0.207 52 K C 2.984 179.561 176.600 -0.039 0.000 1.049 52 K CA 1.004 57.255 56.287 -0.060 0.000 0.931 52 K CB -0.248 32.204 32.500 -0.079 0.000 0.714 52 K HN 0.277 nan 8.250 nan 0.000 0.440 53 A N 1.363 124.158 122.820 -0.042 0.000 1.902 53 A HA -0.159 4.338 4.320 0.294 0.000 0.217 53 A C 2.146 179.697 177.584 -0.054 0.000 1.181 53 A CA 1.474 53.502 52.037 -0.016 0.000 0.623 53 A CB -0.434 18.569 19.000 0.005 0.000 0.818 53 A HN 0.182 nan 8.150 nan 0.000 0.443 54 M N -0.620 118.871 119.600 -0.181 0.000 2.117 54 M HA -0.134 4.523 4.480 0.294 0.000 0.262 54 M C 2.544 178.858 176.300 0.023 0.000 1.065 54 M CA 1.427 56.534 55.300 -0.321 0.000 1.114 54 M CB -0.441 31.849 32.600 -0.518 0.000 1.361 54 M HN 0.478 nan 8.290 nan 0.000 0.408 55 A N 0.582 123.423 122.820 0.035 0.000 1.933 55 A HA -0.128 4.369 4.320 0.294 0.000 0.218 55 A C 2.068 179.729 177.584 0.129 0.000 1.175 55 A CA 1.334 53.432 52.037 0.101 0.000 0.628 55 A CB -0.874 18.142 19.000 0.027 0.000 0.814 55 A HN 0.448 nan 8.150 nan 0.000 0.444 56 I N -0.692 119.936 120.570 0.097 0.000 2.179 56 I HA -0.349 3.997 4.170 0.294 0.000 0.242 56 I C 2.555 178.737 176.117 0.108 0.000 1.088 56 I CA 1.289 62.663 61.300 0.123 0.000 1.357 56 I CB -0.490 37.593 38.000 0.138 0.000 1.051 56 I HN 0.394 nan 8.210 nan 0.000 0.409 57 C N 0.360 119.711 119.300 0.084 0.000 2.413 57 C HA -0.205 4.432 4.460 0.294 0.000 0.276 57 C C 2.674 177.650 174.990 -0.023 0.000 1.236 57 C CA 0.827 59.863 59.018 0.030 0.000 1.735 57 C CB -1.172 26.601 27.740 0.055 0.000 2.031 57 C HN 0.401 nan 8.230 nan 0.000 0.474 58 F N 1.255 121.250 119.950 0.075 0.000 2.146 58 F HA 0.027 4.730 4.527 0.293 0.000 0.298 58 F C 2.526 178.347 175.800 0.035 0.000 1.096 58 F CA 1.680 59.717 58.000 0.063 0.000 1.275 58 F CB -1.124 37.904 39.000 0.046 0.000 1.008 58 F HN 0.282 nan 8.300 nan 0.000 0.480 59 G N -0.273 108.646 108.800 0.198 0.000 2.422 59 G HA2 -0.238 3.899 3.960 0.294 0.000 0.218 59 G HA3 -0.238 3.899 3.960 0.294 0.000 0.218 59 G C 1.615 176.558 174.900 0.071 0.000 1.146 59 G CA 0.673 45.836 45.100 0.106 0.000 0.769 59 G HN 0.287 nan 8.290 nan 0.000 0.547 60 L N 1.280 122.542 121.223 0.064 0.000 2.191 60 L HA 0.193 4.710 4.340 0.294 0.000 0.212 60 L C 2.757 179.645 176.870 0.030 0.000 1.103 60 L CA 1.749 56.610 54.840 0.035 0.000 0.769 60 L CB -0.373 41.704 42.059 0.030 0.000 0.908 60 L HN 0.210 nan 8.230 nan 0.000 0.438 61 A N -1.236 121.610 122.820 0.043 0.000 2.238 61 A HA 0.406 4.903 4.320 0.294 0.000 0.208 61 A C 1.655 179.272 177.584 0.054 0.000 1.177 61 A CA 0.571 52.633 52.037 0.042 0.000 0.804 61 A CB -0.846 18.179 19.000 0.042 0.000 0.823 61 A HN 0.778 nan 8.150 nan 0.000 0.482 62 G N -0.908 107.923 108.800 0.053 0.000 2.137 62 G HA2 -0.214 3.922 3.960 0.294 0.000 0.237 62 G HA3 -0.214 3.922 3.960 0.294 0.000 0.237 62 G C -0.012 174.922 174.900 0.056 0.000 1.002 62 G CA 0.283 45.409 45.100 0.043 0.000 0.702 62 G HN 0.463 nan 8.290 nan 0.000 0.515 63 I N 0.827 121.451 120.570 0.090 0.000 2.331 63 I HA 0.255 4.601 4.170 0.294 0.000 0.292 63 I C 0.875 177.014 176.117 0.037 0.000 0.998 63 I CA -0.679 60.681 61.300 0.099 0.000 1.267 63 I CB 1.484 39.608 38.000 0.206 0.000 1.386 63 I HN 0.180 nan 8.210 nan 0.000 0.476 64 E N 5.151 125.338 120.200 -0.020 0.000 2.498 64 E HA 0.025 4.551 4.350 0.294 0.000 0.252 64 E C -0.972 175.511 176.600 -0.196 0.000 1.025 64 E CA 0.381 56.697 56.400 -0.139 0.000 0.938 64 E CB 0.453 30.071 29.700 -0.137 0.000 0.947 64 E HN 0.508 nan 8.360 nan 0.000 0.478 65 T N 5.585 119.973 114.554 -0.276 0.000 2.847 65 T HA 0.317 4.844 4.350 0.294 0.000 0.291 65 T C -0.730 173.763 174.700 -0.346 0.000 0.998 65 T CA -0.519 61.454 62.100 -0.213 0.000 0.967 65 T CB 0.179 69.020 68.868 -0.045 0.000 0.954 65 T HN 0.222 nan 8.240 nan 0.000 0.441 66 F N 2.728 122.639 119.950 -0.066 0.000 2.404 66 F HA 0.526 5.229 4.527 0.294 0.000 0.345 66 F C 0.143 175.885 175.800 -0.097 0.000 1.110 66 F CA -1.174 56.779 58.000 -0.078 0.000 1.130 66 F CB 0.864 39.806 39.000 -0.097 0.000 1.129 66 F HN 0.272 nan 8.300 nan 0.000 0.500 67 L N 5.387 126.648 121.223 0.063 0.000 2.277 67 L HA 0.532 5.049 4.340 0.294 0.000 0.284 67 L C -0.958 175.891 176.870 -0.035 0.000 1.028 67 L CA -0.536 54.302 54.840 -0.004 0.000 0.835 67 L CB 0.873 42.919 42.059 -0.021 0.000 1.215 67 L HN 0.347 nan 8.230 nan 0.000 0.425 68 V N 6.432 126.287 119.914 -0.098 0.000 2.348 68 V HA 0.573 4.869 4.120 0.294 0.000 0.270 68 V C 0.070 176.067 176.094 -0.163 0.000 1.037 68 V CA -0.312 61.868 62.300 -0.201 0.000 0.872 68 V CB 1.120 32.692 31.823 -0.417 0.000 1.002 68 V HN 0.617 nan 8.190 nan 0.000 0.464 69 V N 3.157 123.000 119.914 -0.117 0.000 3.102 69 V HA 0.635 4.932 4.120 0.294 0.000 0.312 69 V C 0.753 176.820 176.094 -0.045 0.000 1.135 69 V CA -0.971 61.286 62.300 -0.072 0.000 1.022 69 V CB 2.203 33.992 31.823 -0.056 0.000 1.056 69 V HN 0.549 nan 8.190 nan 0.000 0.436 70 R N 0.761 121.246 120.500 -0.025 0.000 2.073 70 R HA 0.144 4.661 4.340 0.294 0.000 0.229 70 R C 0.782 177.075 176.300 -0.011 0.000 1.120 70 R CA 1.438 57.533 56.100 -0.007 0.000 0.967 70 R CB -0.152 30.145 30.300 -0.006 0.000 0.862 70 R HN 0.778 nan 8.270 nan 0.000 0.436 71 N N 0.747 119.435 118.700 -0.019 0.000 2.623 71 N HA 0.052 4.969 4.740 0.294 0.000 0.256 71 N C -0.355 175.142 175.510 -0.022 0.000 1.045 71 N CA -0.147 52.892 53.050 -0.018 0.000 0.863 71 N CB 1.004 39.480 38.487 -0.018 0.000 1.182 71 N HN 0.103 nan 8.380 nan 0.000 0.523 72 E N 1.067 121.256 120.200 -0.018 0.000 2.153 72 E HA -0.243 4.283 4.350 0.294 0.000 0.194 72 E C 0.677 177.266 176.600 -0.018 0.000 0.988 72 E CA 1.073 57.462 56.400 -0.018 0.000 0.811 72 E CB 0.306 30.000 29.700 -0.010 0.000 0.746 72 E HN 0.500 nan 8.360 nan 0.000 0.466 73 Q N 1.117 120.908 119.800 -0.015 0.000 2.062 73 Q HA -0.067 4.450 4.340 0.294 0.000 0.196 73 Q C 2.032 178.019 176.000 -0.021 0.000 0.967 73 Q CA 1.355 57.149 55.803 -0.015 0.000 0.832 73 Q CB -0.092 28.639 28.738 -0.010 0.000 0.899 73 Q HN 0.107 nan 8.270 nan 0.000 0.442 74 R N -0.757 119.729 120.500 -0.023 0.000 2.105 74 R HA -0.159 4.357 4.340 0.294 0.000 0.239 74 R C 2.405 178.682 176.300 -0.039 0.000 1.135 74 R CA 1.528 57.611 56.100 -0.028 0.000 0.967 74 R CB -0.820 29.464 30.300 -0.027 0.000 0.861 74 R HN 0.473 nan 8.270 nan 0.000 0.442 75 C N 1.145 120.420 119.300 -0.042 0.000 2.413 75 C HA -0.080 4.557 4.460 0.294 0.000 0.277 75 C C 2.328 177.277 174.990 -0.069 0.000 1.228 75 C CA 1.303 60.287 59.018 -0.056 0.000 1.731 75 C CB -0.679 27.031 27.740 -0.050 0.000 2.042 75 C HN 0.517 nan 8.230 nan 0.000 0.468 76 K N -0.100 120.269 120.400 -0.052 0.000 2.160 76 K HA -0.223 4.273 4.320 0.294 0.000 0.206 76 K C 2.201 178.765 176.600 -0.059 0.000 1.047 76 K CA 1.864 58.121 56.287 -0.050 0.000 0.930 76 K CB -0.291 32.198 32.500 -0.020 0.000 0.720 76 K HN 0.679 nan 8.250 nan 0.000 0.450 77 Q N 0.656 120.427 119.800 -0.048 0.000 2.046 77 Q HA -0.145 4.371 4.340 0.294 0.000 0.200 77 Q C 1.974 177.934 176.000 -0.067 0.000 0.975 77 Q CA 1.310 57.087 55.803 -0.044 0.000 0.836 77 Q CB 0.037 28.758 28.738 -0.030 0.000 0.896 77 Q HN 0.351 nan 8.270 nan 0.000 0.428 78 E N 0.433 120.587 120.200 -0.077 0.000 2.110 78 E HA -0.194 4.333 4.350 0.294 0.000 0.193 78 E C 1.965 178.475 176.600 -0.150 0.000 0.988 78 E CA 0.682 57.028 56.400 -0.090 0.000 0.804 78 E CB -0.056 29.598 29.700 -0.077 0.000 0.745 78 E HN 0.164 nan 8.360 nan 0.000 0.458 79 L N 1.472 122.567 121.223 -0.213 0.000 2.083 79 L HA -0.166 4.350 4.340 0.294 0.000 0.209 79 L C 2.041 178.579 176.870 -0.554 0.000 1.083 79 L CA 1.602 56.186 54.840 -0.426 0.000 0.752 79 L CB -0.092 41.708 42.059 -0.432 0.000 0.899 79 L HN -0.044 nan 8.230 nan 0.000 0.433 80 E N -0.674 119.372 120.200 -0.256 0.000 2.072 80 E HA -0.148 4.378 4.350 0.294 0.000 0.191 80 E C 2.351 178.930 176.600 -0.035 0.000 0.985 80 E CA 1.402 57.756 56.400 -0.076 0.000 0.801 80 E CB -0.541 29.163 29.700 0.007 0.000 0.750 80 E HN 0.377 nan 8.360 nan 0.000 0.452 81 V N 1.661 121.540 119.914 -0.060 0.000 2.343 81 V HA -0.254 4.042 4.120 0.294 0.000 0.247 81 V C 2.512 178.597 176.094 -0.015 0.000 1.051 81 V CA 1.907 64.192 62.300 -0.025 0.000 1.036 81 V CB -0.479 31.327 31.823 -0.028 0.000 0.654 81 V HN 0.270 nan 8.190 nan 0.000 0.451 82 M N -1.186 118.371 119.600 -0.073 0.000 2.086 82 M HA -0.203 4.453 4.480 0.294 0.000 0.261 82 M C 2.283 178.628 176.300 0.075 0.000 1.067 82 M CA 2.110 57.387 55.300 -0.038 0.000 1.116 82 M CB -0.304 32.224 32.600 -0.121 0.000 1.348 82 M HN 0.339 nan 8.290 nan 0.000 0.407 83 Y N 0.450 120.761 120.300 0.018 0.000 2.151 83 Y HA -0.184 4.543 4.550 0.294 0.000 0.284 83 Y C 2.737 178.645 175.900 0.012 0.000 1.166 83 Y CA 1.255 59.365 58.100 0.016 0.000 1.163 83 Y CB -1.576 36.889 38.460 0.008 0.000 0.974 83 Y HN 0.397 nan 8.280 nan 0.000 0.511 84 A N -0.130 122.794 122.820 0.174 0.000 1.898 84 A HA -0.183 4.314 4.320 0.294 0.000 0.216 84 A C 2.430 180.033 177.584 0.032 0.000 1.181 84 A CA 1.618 53.701 52.037 0.077 0.000 0.620 84 A CB -0.682 18.345 19.000 0.044 0.000 0.819 84 A HN 0.409 nan 8.150 nan 0.000 0.442 85 R N -0.463 120.067 120.500 0.049 0.000 2.092 85 R HA -0.126 4.390 4.340 0.294 0.000 0.231 85 R C 1.844 178.214 176.300 0.117 0.000 1.119 85 R CA 1.547 57.673 56.100 0.042 0.000 0.970 85 R CB -0.159 30.205 30.300 0.108 0.000 0.864 85 R HN 0.453 nan 8.270 nan 0.000 0.440 86 E N 0.784 121.086 120.200 0.170 0.000 2.072 86 E HA -0.147 4.379 4.350 0.294 0.000 0.190 86 E C 1.861 178.548 176.600 0.145 0.000 0.982 86 E CA 1.056 57.583 56.400 0.211 0.000 0.803 86 E CB 0.002 29.814 29.700 0.187 0.000 0.755 86 E HN 0.386 nan 8.360 nan 0.000 0.453 87 K N 0.923 121.371 120.400 0.079 0.000 2.057 87 K HA -0.110 4.387 4.320 0.294 0.000 0.207 87 K C 2.340 178.931 176.600 -0.017 0.000 1.049 87 K CA 1.537 57.842 56.287 0.029 0.000 0.931 87 K CB -0.280 32.225 32.500 0.010 0.000 0.714 87 K HN 0.084 nan 8.250 nan 0.000 0.440 88 S N 0.512 116.153 115.700 -0.098 0.000 2.419 88 S HA -0.138 4.509 4.470 0.294 0.000 0.235 88 S C 1.589 176.001 174.600 -0.314 0.000 1.019 88 S CA 1.015 59.066 58.200 -0.248 0.000 0.982 88 S CB -0.349 62.617 63.200 -0.389 0.000 0.789 88 S HN 0.176 nan 8.310 nan 0.000 0.490 89 F N 1.500 121.458 119.950 0.013 0.000 2.727 89 F HA 0.488 5.192 4.527 0.295 0.000 0.302 89 F C 1.272 177.078 175.800 0.009 0.000 1.097 89 F CA -0.481 57.525 58.000 0.009 0.000 1.330 89 F CB -0.193 38.810 39.000 0.005 0.000 1.084 89 F HN 0.082 nan 8.300 nan 0.000 0.578 90 K N -0.445 120.036 120.400 0.134 0.000 3.391 90 K HA -0.254 4.243 4.320 0.294 0.000 0.307 90 K C 1.209 177.861 176.600 0.087 0.000 1.304 90 K CA 0.608 56.946 56.287 0.085 0.000 0.904 90 K CB -1.394 31.147 32.500 0.068 0.000 1.293 90 K HN 0.361 nan 8.250 nan 0.000 0.470 91 R N 0.158 120.728 120.500 0.118 0.000 2.161 91 R HA 0.176 4.692 4.340 0.294 0.000 0.213 91 R C 1.031 177.372 176.300 0.067 0.000 1.055 91 R CA 0.717 56.872 56.100 0.093 0.000 0.996 91 R CB 0.184 30.552 30.300 0.114 0.000 0.901 91 R HN 0.121 nan 8.270 nan 0.000 0.456 92 L N 0.368 121.628 121.223 0.063 0.000 2.359 92 L HA 0.370 4.886 4.340 0.294 0.000 0.256 92 L C -1.129 175.743 176.870 0.003 0.000 1.026 92 L CA -1.313 53.544 54.840 0.027 0.000 0.828 92 L CB 2.154 44.232 42.059 0.031 0.000 1.406 92 L HN 0.076 nan 8.230 nan 0.000 0.413 93 N N -2.507 116.175 118.700 -0.030 0.000 2.647 93 N HA 0.283 5.200 4.740 0.294 0.000 0.266 93 N C -0.339 175.126 175.510 -0.075 0.000 1.373 93 N CA -0.782 52.244 53.050 -0.039 0.000 0.807 93 N CB 0.721 39.193 38.487 -0.025 0.000 1.513 93 N HN 0.338 nan 8.380 nan 0.000 0.505 94 D N -0.195 120.164 120.400 -0.069 0.000 2.149 94 D HA -0.168 4.648 4.640 0.294 0.000 0.198 94 D C 1.234 177.482 176.300 -0.087 0.000 0.990 94 D CA 1.456 55.404 54.000 -0.087 0.000 0.839 94 D CB 0.051 40.815 40.800 -0.060 0.000 0.948 94 D HN 0.617 nan 8.370 nan 0.000 0.460 95 K N 0.902 121.265 120.400 -0.062 0.000 2.097 95 K HA -0.015 4.481 4.320 0.294 0.000 0.205 95 K C 1.990 178.553 176.600 -0.061 0.000 1.050 95 K CA 0.925 57.181 56.287 -0.052 0.000 0.938 95 K CB 0.114 32.593 32.500 -0.035 0.000 0.718 95 K HN -0.017 nan 8.250 nan 0.000 0.442 96 R N -0.274 120.185 120.500 -0.068 0.000 2.093 96 R HA 0.111 4.628 4.340 0.294 0.000 0.224 96 R C 2.279 178.511 176.300 -0.114 0.000 1.101 96 R CA 1.270 57.330 56.100 -0.067 0.000 0.979 96 R CB -0.244 30.027 30.300 -0.047 0.000 0.877 96 R HN 0.207 nan 8.270 nan 0.000 0.441 97 I N 0.889 121.344 120.570 -0.192 0.000 2.286 97 I HA -0.270 4.077 4.170 0.294 0.000 0.248 97 I C 2.498 178.481 176.117 -0.225 0.000 1.115 97 I CA 1.271 62.361 61.300 -0.350 0.000 1.392 97 I CB -0.239 37.437 38.000 -0.540 0.000 1.065 97 I HN 0.281 nan 8.210 nan 0.000 0.418 98 E N 1.344 121.460 120.200 -0.139 0.000 2.051 98 E HA -0.295 4.232 4.350 0.294 0.000 0.192 98 E C 2.245 178.810 176.600 -0.058 0.000 0.991 98 E CA 1.420 57.770 56.400 -0.083 0.000 0.799 98 E CB 0.045 29.709 29.700 -0.059 0.000 0.748 98 E HN 0.304 nan 8.360 nan 0.000 0.449 99 K N 0.318 120.687 120.400 -0.053 0.000 2.057 99 K HA -0.146 4.350 4.320 0.294 0.000 0.207 99 K C 2.191 178.779 176.600 -0.020 0.000 1.049 99 K CA 1.306 57.575 56.287 -0.029 0.000 0.931 99 K CB -0.113 32.374 32.500 -0.021 0.000 0.714 99 K HN 0.153 nan 8.250 nan 0.000 0.440 100 I N 1.687 122.240 120.570 -0.027 0.000 2.099 100 I HA -0.353 3.994 4.170 0.294 0.000 0.239 100 I C 1.879 178.007 176.117 0.019 0.000 1.066 100 I CA 1.280 62.587 61.300 0.011 0.000 1.324 100 I CB -0.497 37.522 38.000 0.031 0.000 1.037 100 I HN 0.221 nan 8.210 nan 0.000 0.401 101 N N 1.103 119.806 118.700 0.004 0.000 2.205 101 N HA -0.153 4.763 4.740 0.294 0.000 0.186 101 N C 1.702 177.210 175.510 -0.003 0.000 1.015 101 N CA 1.580 54.641 53.050 0.019 0.000 0.862 101 N CB -0.404 38.091 38.487 0.013 0.000 0.986 101 N HN 0.407 nan 8.380 nan 0.000 0.429 102 A N -0.151 122.660 122.820 -0.014 0.000 2.167 102 A HA 0.048 4.545 4.320 0.294 0.000 0.214 102 A C 1.555 179.120 177.584 -0.032 0.000 1.151 102 A CA 0.941 52.966 52.037 -0.020 0.000 0.735 102 A CB -0.239 18.750 19.000 -0.017 0.000 0.802 102 A HN 0.331 nan 8.150 nan 0.000 0.467 103 N N -1.921 116.758 118.700 -0.034 0.000 2.257 103 N HA 0.216 5.133 4.740 0.294 0.000 0.200 103 N C -0.322 175.128 175.510 -0.101 0.000 1.163 103 N CA -0.244 52.772 53.050 -0.057 0.000 0.891 103 N CB 0.636 39.111 38.487 -0.020 0.000 1.067 103 N HN 0.342 nan 8.380 nan 0.000 0.497 104 L N 1.828 123.011 121.223 -0.065 0.000 2.275 104 L HA 0.410 4.927 4.340 0.294 0.000 0.288 104 L C -1.011 175.801 176.870 -0.097 0.000 1.046 104 L CA -0.316 54.480 54.840 -0.074 0.000 0.805 104 L CB 0.627 42.692 42.059 0.010 0.000 1.193 104 L HN -0.124 nan 8.230 nan 0.000 0.426 105 K N 7.336 127.639 120.400 -0.162 0.000 2.483 105 K HA 0.451 4.948 4.320 0.294 0.000 0.256 105 K C -0.871 175.726 176.600 -0.005 0.000 0.961 105 K CA -0.395 55.832 56.287 -0.099 0.000 0.873 105 K CB 1.753 34.145 32.500 -0.180 0.000 1.107 105 K HN 0.599 nan 8.250 nan 0.000 0.432 106 I N 1.588 122.165 120.570 0.011 0.000 2.428 106 I HA 0.235 4.582 4.170 0.294 0.000 0.289 106 I C 0.662 176.798 176.117 0.031 0.000 1.019 106 I CA 0.040 61.348 61.300 0.014 0.000 1.351 106 I CB 1.496 39.493 38.000 -0.005 0.000 1.412 106 I HN 0.544 nan 8.210 nan 0.000 0.513 107 T N 2.274 116.837 114.554 0.015 0.000 2.749 107 T HA 0.283 4.809 4.350 0.294 0.000 0.310 107 T C -0.137 174.528 174.700 -0.058 0.000 1.496 107 T CA -0.328 61.771 62.100 -0.001 0.000 1.006 107 T CB 1.384 70.272 68.868 0.034 0.000 1.457 107 T HN 0.620 nan 8.240 nan 0.000 0.497 108 S N 0.792 116.459 115.700 -0.054 0.000 2.846 108 S HA 0.344 4.991 4.470 0.294 0.000 0.249 108 S C -0.459 174.117 174.600 -0.039 0.000 1.028 108 S CA -0.421 57.740 58.200 -0.065 0.000 1.043 108 S CB 0.155 63.348 63.200 -0.011 0.000 0.990 108 S HN 0.652 nan 8.310 nan 0.000 0.564 109 D N 0.523 120.882 120.400 -0.067 0.000 2.344 109 D HA 0.468 5.285 4.640 0.294 0.000 0.239 109 D C 0.142 176.406 176.300 -0.059 0.000 1.064 109 D CA -0.953 53.059 54.000 0.021 0.000 0.829 109 D CB 0.549 41.364 40.800 0.024 0.000 1.129 109 D HN 0.026 nan 8.370 nan 0.000 0.506 110 F N 1.184 121.138 119.950 0.006 0.000 2.259 110 F HA -0.017 4.685 4.527 0.293 0.000 0.298 110 F C 2.045 177.788 175.800 -0.096 0.000 1.088 110 F CA 0.717 58.684 58.000 -0.055 0.000 1.358 110 F CB -0.168 38.798 39.000 -0.055 0.000 1.040 110 F HN 0.586 nan 8.300 nan 0.000 0.505 111 H N 0.386 119.490 119.070 0.057 0.000 2.562 111 H HA 0.020 4.753 4.556 0.295 0.000 0.274 111 H C 1.245 176.517 175.328 -0.093 0.000 1.038 111 H CA 0.354 56.396 56.048 -0.010 0.000 1.161 111 H CB 0.126 29.890 29.762 0.003 0.000 1.318 111 H HN 0.282 nan 8.280 nan 0.000 0.617 112 K N 0.502 120.829 120.400 -0.121 0.000 2.379 112 K HA 0.103 4.599 4.320 0.294 0.000 0.194 112 K C 1.552 177.808 176.600 -0.574 0.000 1.031 112 K CA 0.115 56.203 56.287 -0.331 0.000 1.037 112 K CB 0.733 32.972 32.500 -0.434 0.000 0.824 112 K HN 0.327 nan 8.250 nan 0.000 0.516 113 L N 1.272 122.248 121.223 -0.411 0.000 2.585 113 L HA 0.014 4.531 4.340 0.294 0.000 0.226 113 L C 2.157 178.923 176.870 -0.173 0.000 1.113 113 L CA 0.251 54.870 54.840 -0.368 0.000 0.876 113 L CB -0.318 41.596 42.059 -0.242 0.000 1.072 113 L HN 0.090 nan 8.230 nan 0.000 0.468 114 S N -0.334 115.285 115.700 -0.135 0.000 2.440 114 S HA -0.200 4.447 4.470 0.294 0.000 0.238 114 S C 1.536 176.113 174.600 -0.039 0.000 1.010 114 S CA 1.535 59.692 58.200 -0.072 0.000 0.972 114 S CB -0.385 62.776 63.200 -0.064 0.000 0.774 114 S HN 0.419 nan 8.310 nan 0.000 0.501 115 N N 0.115 118.795 118.700 -0.032 0.000 2.268 115 N HA 0.240 5.156 4.740 0.294 0.000 0.204 115 N C -0.795 174.730 175.510 0.025 0.000 1.124 115 N CA -0.324 52.728 53.050 0.003 0.000 0.838 115 N CB -0.266 38.237 38.487 0.028 0.000 0.994 115 N HN 0.392 nan 8.380 nan 0.000 0.489 116 C N 0.565 119.876 119.300 0.019 0.000 2.637 116 C HA 0.151 4.788 4.460 0.294 0.000 0.418 116 C C 1.463 176.470 174.990 0.028 0.000 1.319 116 C CA -0.589 58.460 59.018 0.051 0.000 1.949 116 C CB 0.432 28.201 27.740 0.049 0.000 2.639 116 C HN 0.448 nan 8.230 nan 0.000 0.594 117 D N 0.773 121.190 120.400 0.030 0.000 2.271 117 D HA 0.104 4.921 4.640 0.294 0.000 0.206 117 D C -0.017 176.294 176.300 0.017 0.000 0.967 117 D CA 0.810 54.815 54.000 0.008 0.000 0.867 117 D CB 0.285 41.109 40.800 0.041 0.000 0.960 117 D HN 0.368 nan 8.370 nan 0.000 0.509 118 L N 0.829 122.068 121.223 0.027 0.000 2.470 118 L HA 0.420 4.937 4.340 0.294 0.000 0.268 118 L C -1.773 175.123 176.870 0.043 0.000 0.964 118 L CA -0.510 54.354 54.840 0.040 0.000 0.839 118 L CB 2.131 44.199 42.059 0.014 0.000 1.276 118 L HN -0.221 nan 8.230 nan 0.000 0.403 119 I N 5.670 126.340 120.570 0.167 0.000 2.466 119 I HA 0.534 4.881 4.170 0.294 0.000 0.289 119 I C -0.961 175.283 176.117 0.213 0.000 1.026 119 I CA -0.980 60.421 61.300 0.168 0.000 1.078 119 I CB 2.096 40.245 38.000 0.247 0.000 1.249 119 I HN 0.262 nan 8.210 nan 0.000 0.429 120 V N 4.829 124.807 119.914 0.106 0.000 2.409 120 V HA 0.321 4.618 4.120 0.294 0.000 0.291 120 V C 0.136 176.280 176.094 0.082 0.000 1.020 120 V CA -0.710 61.675 62.300 0.143 0.000 0.848 120 V CB 1.741 33.627 31.823 0.105 0.000 0.990 120 V HN 0.685 nan 8.190 nan 0.000 0.430 121 E N 3.168 123.444 120.200 0.126 0.000 2.259 121 E HA 0.279 4.806 4.350 0.294 0.000 0.281 121 E C -0.285 176.334 176.600 0.032 0.000 1.027 121 E CA 0.020 56.420 56.400 0.000 0.000 0.838 121 E CB 1.732 31.352 29.700 -0.134 0.000 1.066 121 E HN 0.638 nan 8.360 nan 0.000 0.401 122 S N 4.520 120.208 115.700 -0.020 0.000 2.740 122 S HA 0.195 4.841 4.470 0.294 0.000 0.244 122 S C -0.053 174.522 174.600 -0.042 0.000 1.101 122 S CA -0.290 57.897 58.200 -0.022 0.000 1.123 122 S CB -0.590 62.587 63.200 -0.039 0.000 1.012 122 S HN 0.435 nan 8.310 nan 0.000 0.491 123 V N 0.774 120.659 119.914 -0.047 0.000 3.441 123 V HA 0.633 4.929 4.120 0.294 0.000 0.300 123 V C 0.783 176.851 176.094 -0.044 0.000 1.062 123 V CA -1.052 61.217 62.300 -0.051 0.000 1.064 123 V CB 0.092 31.877 31.823 -0.062 0.000 1.197 123 V HN 0.500 nan 8.190 nan 0.000 0.451 124 I N -1.256 119.288 120.570 -0.043 0.000 2.948 124 I HA 0.192 4.538 4.170 0.294 0.000 0.290 124 I C 0.494 176.590 176.117 -0.035 0.000 1.226 124 I CA 0.098 61.374 61.300 -0.041 0.000 1.413 124 I CB 0.011 37.988 38.000 -0.038 0.000 1.352 124 I HN 0.592 nan 8.210 nan 0.000 0.597 125 E N 4.023 124.201 120.200 -0.036 0.000 2.053 125 E HA 0.047 4.574 4.350 0.294 0.000 0.297 125 E C -0.892 175.697 176.600 -0.017 0.000 1.173 125 E CA 0.391 56.775 56.400 -0.026 0.000 1.219 125 E CB -0.521 29.155 29.700 -0.040 0.000 1.103 125 E HN 0.501 nan 8.360 nan 0.000 0.476 126 D N 2.284 122.676 120.400 -0.014 0.000 2.505 126 D HA 0.079 4.895 4.640 0.294 0.000 0.250 126 D C 0.811 177.110 176.300 -0.002 0.000 1.164 126 D CA -0.624 53.369 54.000 -0.012 0.000 0.870 126 D CB 1.174 41.962 40.800 -0.021 0.000 1.160 126 D HN 0.003 nan 8.370 nan 0.000 0.549 127 M N 4.544 124.149 119.600 0.008 0.000 2.082 127 M HA -0.154 4.502 4.480 0.294 0.000 0.258 127 M C 1.485 177.794 176.300 0.015 0.000 1.069 127 M CA 1.909 57.222 55.300 0.021 0.000 1.102 127 M CB -0.036 32.576 32.600 0.021 0.000 1.336 127 M HN 0.299 nan 8.290 nan 0.000 0.404 128 K N -0.615 119.786 120.400 0.001 0.000 2.057 128 K HA -0.162 4.334 4.320 0.294 0.000 0.207 128 K C 1.921 178.508 176.600 -0.022 0.000 1.049 128 K CA 1.544 57.827 56.287 -0.007 0.000 0.931 128 K CB -0.632 31.860 32.500 -0.013 0.000 0.714 128 K HN 0.335 nan 8.250 nan 0.000 0.440 129 L N 2.072 123.277 121.223 -0.030 0.000 1.994 129 L HA -0.204 4.312 4.340 0.294 0.000 0.208 129 L C 1.819 178.643 176.870 -0.077 0.000 1.071 129 L CA 1.883 56.690 54.840 -0.055 0.000 0.745 129 L CB -0.316 41.712 42.059 -0.052 0.000 0.892 129 L HN 0.001 nan 8.230 nan 0.000 0.431 130 K N -0.401 119.969 120.400 -0.049 0.000 2.032 130 K HA -0.213 4.283 4.320 0.294 0.000 0.209 130 K C 2.178 178.787 176.600 0.016 0.000 1.048 130 K CA 1.832 58.085 56.287 -0.057 0.000 0.927 130 K CB -0.280 32.258 32.500 0.063 0.000 0.712 130 K HN 0.302 nan 8.250 nan 0.000 0.441 131 K N 1.110 121.552 120.400 0.070 0.000 2.015 131 K HA -0.237 4.260 4.320 0.294 0.000 0.216 131 K C 2.239 178.859 176.600 0.034 0.000 1.052 131 K CA 1.762 58.102 56.287 0.088 0.000 0.937 131 K CB -0.107 32.421 32.500 0.047 0.000 0.719 131 K HN 0.209 nan 8.250 nan 0.000 0.446 132 E N 0.632 120.815 120.200 -0.028 0.000 2.110 132 E HA -0.208 4.319 4.350 0.294 0.000 0.193 132 E C 2.067 178.588 176.600 -0.132 0.000 0.988 132 E CA 0.811 57.170 56.400 -0.069 0.000 0.804 132 E CB 0.026 29.678 29.700 -0.079 0.000 0.745 132 E HN 0.138 nan 8.360 nan 0.000 0.458 133 L N 0.084 121.191 121.223 -0.193 0.000 2.017 133 L HA -0.153 4.363 4.340 0.294 0.000 0.208 133 L C 1.969 178.623 176.870 -0.360 0.000 1.073 133 L CA 1.706 56.356 54.840 -0.317 0.000 0.745 133 L CB -0.576 41.248 42.059 -0.391 0.000 0.894 133 L HN 0.063 nan 8.230 nan 0.000 0.432 134 F N 0.273 120.100 119.950 -0.206 0.000 2.113 134 F HA -0.091 4.621 4.527 0.308 0.000 0.297 134 F C 2.617 178.279 175.800 -0.230 0.000 1.103 134 F CA 1.266 59.068 58.000 -0.330 0.000 1.248 134 F CB -1.478 37.377 39.000 -0.242 0.000 0.999 134 F HN 0.198 nan 8.300 nan 0.000 0.475 135 A N 0.033 122.888 122.820 0.059 0.000 1.948 135 A HA -0.276 4.221 4.320 0.294 0.000 0.220 135 A C 2.276 179.843 177.584 -0.029 0.000 1.177 135 A CA 2.086 54.137 52.037 0.024 0.000 0.636 135 A CB -1.006 18.001 19.000 0.010 0.000 0.815 135 A HN 0.441 nan 8.150 nan 0.000 0.449 136 N N 0.185 118.828 118.700 -0.096 0.000 2.058 136 N HA -0.095 4.822 4.740 0.294 0.000 0.191 136 N C 1.719 177.150 175.510 -0.132 0.000 1.037 136 N CA 1.685 54.646 53.050 -0.149 0.000 0.848 136 N CB -0.345 37.987 38.487 -0.258 0.000 1.021 136 N HN 0.506 nan 8.380 nan 0.000 0.422 137 L N 1.010 122.139 121.223 -0.156 0.000 2.131 137 L HA -0.124 4.393 4.340 0.294 0.000 0.210 137 L C 2.467 179.378 176.870 0.068 0.000 1.092 137 L CA 0.959 55.737 54.840 -0.104 0.000 0.759 137 L CB -0.427 41.457 42.059 -0.292 0.000 0.903 137 L HN 0.299 nan 8.230 nan 0.000 0.435 138 E N 1.241 121.514 120.200 0.122 0.000 2.048 138 E HA -0.252 4.275 4.350 0.294 0.000 0.202 138 E C 1.149 177.822 176.600 0.123 0.000 1.021 138 E CA 1.769 58.322 56.400 0.254 0.000 0.825 138 E CB -0.054 29.772 29.700 0.209 0.000 0.756 138 E HN 0.587 nan 8.360 nan 0.000 0.454 139 N N 0.039 118.768 118.700 0.048 0.000 2.441 139 N HA -0.020 4.897 4.740 0.294 0.000 0.225 139 N C 0.700 176.197 175.510 -0.023 0.000 1.208 139 N CA 0.239 53.296 53.050 0.012 0.000 0.847 139 N CB 0.842 39.329 38.487 -0.000 0.000 1.121 139 N HN 0.230 nan 8.380 nan 0.000 0.479 140 I N -0.834 119.723 120.570 -0.022 0.000 4.983 140 I HA 0.187 4.534 4.170 0.294 0.000 0.346 140 I C -0.501 175.593 176.117 -0.039 0.000 1.261 140 I CA -0.027 61.223 61.300 -0.083 0.000 1.406 140 I CB 0.622 38.498 38.000 -0.208 0.000 1.529 140 I HN -0.011 nan 8.210 nan 0.000 0.524 141 C N 2.761 122.086 119.300 0.042 0.000 2.358 141 C HA 0.498 5.135 4.460 0.294 0.000 0.354 141 C C 0.169 175.176 174.990 0.027 0.000 1.183 141 C CA -0.923 58.133 59.018 0.064 0.000 2.150 141 C CB 0.987 28.846 27.740 0.197 0.000 2.361 141 C HN 0.360 nan 8.230 nan 0.000 0.535 142 K N 0.787 121.178 120.400 -0.014 0.000 2.380 142 K HA 0.122 4.618 4.320 0.294 0.000 0.267 142 K C 0.929 177.472 176.600 -0.093 0.000 0.990 142 K CA 0.444 56.700 56.287 -0.051 0.000 0.946 142 K CB 0.366 32.826 32.500 -0.066 0.000 0.937 142 K HN 0.771 nan 8.250 nan 0.000 0.491 143 S N 0.345 115.986 115.700 -0.099 0.000 2.474 143 S HA -0.146 4.500 4.470 0.294 0.000 0.235 143 S C 1.502 175.973 174.600 -0.216 0.000 0.997 143 S CA 1.175 59.304 58.200 -0.118 0.000 0.949 143 S CB -0.802 62.354 63.200 -0.073 0.000 0.766 143 S HN 0.819 nan 8.310 nan 0.000 0.517 144 T N -1.668 112.695 114.554 -0.319 0.000 3.129 144 T HA 0.190 4.717 4.350 0.294 0.000 0.251 144 T C 0.741 175.113 174.700 -0.547 0.000 1.117 144 T CA -0.135 61.587 62.100 -0.629 0.000 1.034 144 T CB -1.172 67.108 68.868 -0.980 0.000 0.968 144 T HN 0.442 nan 8.240 nan 0.000 0.526 145 C N 3.332 122.405 119.300 -0.378 0.000 2.629 145 C HA 0.481 5.117 4.460 0.294 0.000 0.410 145 C C 0.280 174.971 174.990 -0.499 0.000 1.339 145 C CA -1.233 57.583 59.018 -0.337 0.000 1.810 145 C CB -1.633 25.982 27.740 -0.209 0.000 2.549 145 C HN 0.448 nan 8.230 nan 0.000 0.589 146 I N 7.219 127.643 120.570 -0.244 0.000 2.365 146 I HA 0.344 4.691 4.170 0.294 0.000 0.291 146 I C -0.046 176.043 176.117 -0.046 0.000 1.004 146 I CA -0.487 60.708 61.300 -0.176 0.000 1.311 146 I CB 0.433 38.448 38.000 0.025 0.000 1.401 146 I HN 0.438 nan 8.210 nan 0.000 0.491 147 F N 4.051 124.025 119.950 0.039 0.000 2.385 147 F HA 0.601 5.300 4.527 0.287 0.000 0.360 147 F C 0.919 176.735 175.800 0.027 0.000 1.122 147 F CA -1.158 56.879 58.000 0.062 0.000 1.090 147 F CB 1.233 40.188 39.000 -0.075 0.000 1.150 147 F HN 0.446 nan 8.300 nan 0.000 0.472 148 G N 0.732 109.734 108.800 0.338 0.000 2.410 148 G HA2 0.533 4.670 3.960 0.294 0.000 0.330 148 G HA3 0.533 4.670 3.960 0.294 0.000 0.330 148 G C -1.018 174.078 174.900 0.327 0.000 1.142 148 G CA -0.599 44.652 45.100 0.252 0.000 0.902 148 G HN 0.593 nan 8.290 nan 0.000 0.491 149 T N -1.540 113.170 114.554 0.260 0.000 2.921 149 T HA 0.320 4.847 4.350 0.294 0.000 0.297 149 T C 0.580 175.435 174.700 0.257 0.000 1.013 149 T CA -0.702 61.583 62.100 0.307 0.000 0.990 149 T CB 0.894 69.947 68.868 0.309 0.000 1.023 149 T HN 0.693 nan 8.240 nan 0.000 0.447 150 N N 2.856 121.697 118.700 0.234 0.000 2.276 150 N HA 0.084 5.001 4.740 0.294 0.000 0.212 150 N C 0.451 176.099 175.510 0.230 0.000 1.127 150 N CA -0.513 52.699 53.050 0.269 0.000 0.834 150 N CB 0.464 39.041 38.487 0.151 0.000 1.014 150 N HN 0.445 nan 8.380 nan 0.000 0.491 151 T N -0.443 114.243 114.554 0.221 0.000 2.933 151 T HA -0.002 4.524 4.350 0.294 0.000 0.306 151 T C 0.846 175.683 174.700 0.228 0.000 1.045 151 T CA 0.166 62.359 62.100 0.156 0.000 1.143 151 T CB 0.876 69.825 68.868 0.136 0.000 1.003 151 T HN 0.295 nan 8.240 nan 0.000 0.540 152 S N 1.999 117.717 115.700 0.031 0.000 2.506 152 S HA 0.039 4.686 4.470 0.294 0.000 0.230 152 S C 2.212 176.787 174.600 -0.042 0.000 1.066 152 S CA 0.510 58.665 58.200 -0.075 0.000 0.940 152 S CB 0.161 62.999 63.200 -0.604 0.000 0.818 152 S HN 0.900 nan 8.310 nan 0.000 0.518 153 S N 0.507 116.172 115.700 -0.059 0.000 2.497 153 S HA 0.362 5.008 4.470 0.294 0.000 0.218 153 S C 0.518 175.141 174.600 0.040 0.000 1.023 153 S CA -0.297 57.897 58.200 -0.011 0.000 0.913 153 S CB -0.257 62.912 63.200 -0.051 0.000 0.800 153 S HN 0.229 nan 8.310 nan 0.000 0.505 154 L N 1.963 123.214 121.223 0.047 0.000 2.416 154 L HA 0.465 4.982 4.340 0.294 0.000 0.262 154 L C 0.104 177.016 176.870 0.071 0.000 1.093 154 L CA -0.768 54.106 54.840 0.056 0.000 0.801 154 L CB 0.524 42.616 42.059 0.056 0.000 1.191 154 L HN 0.215 nan 8.230 nan 0.000 0.459 155 D N 1.241 121.678 120.400 0.061 0.000 2.313 155 D HA 0.069 4.886 4.640 0.294 0.000 0.239 155 D C 0.900 177.235 176.300 0.057 0.000 1.142 155 D CA -0.238 53.797 54.000 0.058 0.000 0.847 155 D CB 1.566 42.395 40.800 0.048 0.000 1.082 155 D HN 0.514 nan 8.370 nan 0.000 0.480 156 L N 5.097 126.353 121.223 0.055 0.000 2.051 156 L HA -0.265 4.251 4.340 0.294 0.000 0.214 156 L C 1.781 178.674 176.870 0.039 0.000 1.076 156 L CA 1.333 56.201 54.840 0.047 0.000 0.758 156 L CB -0.117 41.964 42.059 0.036 0.000 0.890 156 L HN 0.458 nan 8.230 nan 0.000 0.433 157 N N -0.432 118.298 118.700 0.050 0.000 2.188 157 N HA -0.166 4.750 4.740 0.294 0.000 0.184 157 N C 1.588 177.113 175.510 0.025 0.000 1.018 157 N CA 1.166 54.246 53.050 0.051 0.000 0.858 157 N CB -0.302 38.236 38.487 0.085 0.000 0.989 157 N HN 0.418 nan 8.380 nan 0.000 0.426 158 E N 1.590 121.808 120.200 0.031 0.000 2.048 158 E HA -0.171 4.356 4.350 0.294 0.000 0.202 158 E C 2.239 178.856 176.600 0.027 0.000 1.021 158 E CA 0.837 57.253 56.400 0.026 0.000 0.825 158 E CB -0.625 29.096 29.700 0.035 0.000 0.756 158 E HN 0.448 nan 8.360 nan 0.000 0.454 159 I N 1.784 122.379 120.570 0.041 0.000 2.163 159 I HA -0.280 4.067 4.170 0.294 0.000 0.243 159 I C 2.742 178.866 176.117 0.013 0.000 1.085 159 I CA 1.581 62.918 61.300 0.063 0.000 1.347 159 I CB -0.632 37.428 38.000 0.099 0.000 1.044 159 I HN 0.087 nan 8.210 nan 0.000 0.408 160 S N 0.916 116.598 115.700 -0.031 0.000 2.382 160 S HA -0.209 4.438 4.470 0.294 0.000 0.228 160 S C 2.056 176.630 174.600 -0.043 0.000 1.027 160 S CA 1.259 59.429 58.200 -0.050 0.000 0.991 160 S CB -1.058 62.117 63.200 -0.041 0.000 0.823 160 S HN 0.574 nan 8.310 nan 0.000 0.469 161 S N 1.341 117.017 115.700 -0.041 0.000 2.547 161 S HA -0.065 4.582 4.470 0.294 0.000 0.255 161 S C 1.379 175.962 174.600 -0.027 0.000 0.977 161 S CA 0.788 58.957 58.200 -0.051 0.000 0.960 161 S CB -0.966 62.214 63.200 -0.034 0.000 0.746 161 S HN 1.252 nan 8.310 nan 0.000 0.532 162 V N -3.033 116.878 119.914 -0.005 0.000 3.398 162 V HA 0.517 4.813 4.120 0.294 0.000 0.298 162 V C 0.140 176.250 176.094 0.026 0.000 1.496 162 V CA -0.546 61.762 62.300 0.013 0.000 1.044 162 V CB -0.396 31.445 31.823 0.030 0.000 0.880 162 V HN 0.353 nan 8.190 nan 0.000 0.443 163 L N 0.936 122.176 121.223 0.028 0.000 2.418 163 L HA 0.525 5.041 4.340 0.294 0.000 0.265 163 L C 1.862 178.749 176.870 0.028 0.000 1.143 163 L CA -0.278 54.595 54.840 0.055 0.000 0.809 163 L CB 0.838 42.950 42.059 0.088 0.000 1.124 163 L HN 0.087 nan 8.230 nan 0.000 0.456 164 R N 0.201 120.724 120.500 0.038 0.000 2.070 164 R HA -0.111 4.405 4.340 0.294 0.000 0.232 164 R C 0.272 176.583 176.300 0.017 0.000 1.138 164 R CA 1.179 57.293 56.100 0.022 0.000 0.936 164 R CB -0.141 30.175 30.300 0.026 0.000 0.839 164 R HN 0.536 nan 8.270 nan 0.000 0.429 165 D N 1.271 121.688 120.400 0.029 0.000 2.522 165 D HA 0.080 4.897 4.640 0.294 0.000 0.218 165 D C -1.773 174.541 176.300 0.023 0.000 1.149 165 D CA -2.384 51.630 54.000 0.023 0.000 0.981 165 D CB 0.997 41.806 40.800 0.016 0.000 1.041 165 D HN 0.041 nan 8.370 nan 0.000 0.518 166 P HA -0.082 nan 4.420 nan 0.000 0.242 166 P C 1.108 178.427 177.300 0.031 0.000 1.197 166 P CA 0.376 63.473 63.100 -0.004 0.000 0.765 166 P CB 0.080 31.732 31.700 -0.080 0.000 0.936 167 S N 0.786 116.515 115.700 0.048 0.000 2.453 167 S HA -0.098 4.549 4.470 0.294 0.000 0.231 167 S C 1.506 176.124 174.600 0.030 0.000 1.005 167 S CA 0.552 58.792 58.200 0.066 0.000 0.949 167 S CB -1.232 62.009 63.200 0.069 0.000 0.774 167 S HN 0.191 nan 8.310 nan 0.000 0.510 168 N N 1.132 119.821 118.700 -0.017 0.000 2.383 168 N HA 0.121 5.037 4.740 0.294 0.000 0.192 168 N C -0.046 175.432 175.510 -0.055 0.000 1.141 168 N CA -0.176 52.830 53.050 -0.073 0.000 0.851 168 N CB -0.349 38.007 38.487 -0.219 0.000 0.976 168 N HN 0.452 nan 8.380 nan 0.000 0.465 169 L N 0.713 121.924 121.223 -0.022 0.000 2.275 169 L HA 0.523 5.040 4.340 0.294 0.000 0.288 169 L C -0.650 176.220 176.870 -0.002 0.000 1.046 169 L CA -0.685 54.125 54.840 -0.051 0.000 0.805 169 L CB 1.538 43.498 42.059 -0.165 0.000 1.193 169 L HN -0.114 nan 8.230 nan 0.000 0.426 170 V N 4.525 124.453 119.914 0.023 0.000 3.007 170 V HA 0.845 5.141 4.120 0.294 0.000 0.311 170 V C 0.141 176.274 176.094 0.065 0.000 1.120 170 V CA -0.158 62.175 62.300 0.055 0.000 0.980 170 V CB 2.145 34.010 31.823 0.069 0.000 1.033 170 V HN 0.876 nan 8.190 nan 0.000 0.429 171 G N 4.863 113.692 108.800 0.048 0.000 2.395 171 G HA2 0.632 4.768 3.960 0.294 0.000 0.283 171 G HA3 0.632 4.768 3.960 0.294 0.000 0.283 171 G C -0.875 174.064 174.900 0.065 0.000 1.178 171 G CA -0.384 44.741 45.100 0.042 0.000 0.837 171 G HN 0.723 nan 8.290 nan 0.000 0.518 172 I N 1.830 122.499 120.570 0.166 0.000 2.497 172 I HA 0.215 4.562 4.170 0.294 0.000 0.284 172 I C -0.821 175.557 176.117 0.435 0.000 1.060 172 I CA -0.585 60.867 61.300 0.253 0.000 1.071 172 I CB 1.842 40.032 38.000 0.317 0.000 1.216 172 I HN 0.515 nan 8.210 nan 0.000 0.442 173 H N 6.158 125.340 119.070 0.186 0.000 2.595 173 H HA 0.430 5.166 4.556 0.299 0.000 0.313 173 H C -0.717 174.680 175.328 0.115 0.000 1.023 173 H CA -0.643 55.482 56.048 0.127 0.000 1.218 173 H CB 1.495 31.265 29.762 0.013 0.000 1.403 173 H HN 0.378 nan 8.280 nan 0.000 0.477 174 F N 1.971 121.935 119.950 0.024 0.000 2.375 174 F HA 0.243 4.944 4.527 0.291 0.000 0.313 174 F C 0.022 175.726 175.800 -0.159 0.000 1.176 174 F CA -0.478 57.542 58.000 0.032 0.000 1.142 174 F CB 0.880 39.910 39.000 0.050 0.000 1.275 174 F HN 0.366 nan 8.300 nan 0.000 0.544 175 F N 0.895 120.908 119.950 0.104 0.000 2.493 175 F HA 0.264 4.967 4.527 0.293 0.000 0.329 175 F C -0.095 175.731 175.800 0.043 0.000 1.126 175 F CA -0.965 57.045 58.000 0.016 0.000 0.937 175 F CB 1.309 40.228 39.000 -0.135 0.000 1.146 175 F HN 0.300 nan 8.300 nan 0.000 0.442 176 N N 4.815 123.608 118.700 0.154 0.000 2.497 176 N HA 0.277 5.194 4.740 0.294 0.000 0.271 176 N C -2.687 172.858 175.510 0.058 0.000 1.142 176 N CA -1.560 51.541 53.050 0.085 0.000 0.965 176 N CB 0.806 39.315 38.487 0.036 0.000 1.077 176 N HN 0.111 nan 8.380 nan 0.000 0.462 177 P HA 0.148 nan 4.420 nan 0.000 0.286 177 P C -0.608 176.729 177.300 0.063 0.000 1.269 177 P CA -0.284 62.827 63.100 0.019 0.000 0.787 177 P CB 1.390 33.066 31.700 -0.040 0.000 0.920 178 A N 3.917 126.796 122.820 0.098 0.000 2.167 178 A HA -0.074 4.422 4.320 0.294 0.000 0.214 178 A C 1.388 179.042 177.584 0.116 0.000 1.151 178 A CA 0.845 52.975 52.037 0.154 0.000 0.735 178 A CB -0.752 18.384 19.000 0.226 0.000 0.802 178 A HN 0.468 nan 8.150 nan 0.000 0.467 179 N N -0.496 118.252 118.700 0.080 0.000 2.322 179 N HA 0.097 5.014 4.740 0.294 0.000 0.194 179 N C 0.938 176.473 175.510 0.041 0.000 1.126 179 N CA 0.701 53.789 53.050 0.063 0.000 0.845 179 N CB 0.867 39.396 38.487 0.070 0.000 0.976 179 N HN 0.336 nan 8.380 nan 0.000 0.475 180 V N -0.045 119.888 119.914 0.031 0.000 2.948 180 V HA 0.212 4.508 4.120 0.294 0.000 0.234 180 V C 0.700 176.798 176.094 0.007 0.000 1.205 180 V CA 0.258 62.566 62.300 0.013 0.000 1.234 180 V CB 0.668 32.486 31.823 -0.008 0.000 1.020 180 V HN 0.025 nan 8.190 nan 0.000 0.491 181 I N 1.685 122.260 120.570 0.008 0.000 2.416 181 I HA 0.280 4.627 4.170 0.294 0.000 0.288 181 I C 1.293 177.383 176.117 -0.045 0.000 1.051 181 I CA 0.519 61.803 61.300 -0.026 0.000 1.375 181 I CB 0.772 38.756 38.000 -0.026 0.000 1.407 181 I HN 0.276 nan 8.210 nan 0.000 0.516 182 R N 3.405 123.857 120.500 -0.080 0.000 2.173 182 R HA 0.102 4.619 4.340 0.294 0.000 0.208 182 R C 0.439 176.634 176.300 -0.175 0.000 1.035 182 R CA -0.231 55.805 56.100 -0.106 0.000 1.004 182 R CB 0.063 30.322 30.300 -0.068 0.000 0.917 182 R HN 0.378 nan 8.270 nan 0.000 0.462 183 L N 1.747 122.839 121.223 -0.219 0.000 2.559 183 L HA -0.027 4.489 4.340 0.294 0.000 0.282 183 L C -0.627 176.121 176.870 -0.204 0.000 1.232 183 L CA 0.819 55.484 54.840 -0.291 0.000 0.885 183 L CB 0.724 42.434 42.059 -0.580 0.000 1.131 183 L HN -0.247 nan 8.230 nan 0.000 0.498 184 V N 4.915 124.723 119.914 -0.177 0.000 2.686 184 V HA 0.361 4.658 4.120 0.294 0.000 0.306 184 V C -0.438 175.649 176.094 -0.012 0.000 1.065 184 V CA -0.859 61.359 62.300 -0.137 0.000 0.894 184 V CB 1.861 33.405 31.823 -0.465 0.000 1.004 184 V HN 0.754 nan 8.190 nan 0.000 0.424 185 E N 4.457 124.750 120.200 0.156 0.000 2.229 185 E HA 0.411 4.938 4.350 0.294 0.000 0.283 185 E C -0.932 175.679 176.600 0.018 0.000 1.030 185 E CA -0.522 55.943 56.400 0.107 0.000 0.836 185 E CB 1.282 31.079 29.700 0.160 0.000 1.068 185 E HN 0.366 nan 8.360 nan 0.000 0.401 186 I N 5.160 125.719 120.570 -0.019 0.000 2.307 186 I HA 0.277 4.623 4.170 0.294 0.000 0.289 186 I C -0.070 176.066 176.117 0.032 0.000 1.021 186 I CA -0.451 60.850 61.300 0.002 0.000 1.224 186 I CB 0.292 38.285 38.000 -0.012 0.000 1.376 186 I HN 0.442 nan 8.210 nan 0.000 0.470 187 I N 7.897 128.457 120.570 -0.016 0.000 2.330 187 I HA 0.227 4.574 4.170 0.294 0.000 0.289 187 I C -0.314 175.781 176.117 -0.036 0.000 1.001 187 I CA -0.999 60.244 61.300 -0.094 0.000 1.193 187 I CB 0.869 38.766 38.000 -0.173 0.000 1.345 187 I HN 0.407 nan 8.210 nan 0.000 0.461 188 Y N 4.424 124.728 120.300 0.006 0.000 2.299 188 Y HA 0.812 5.519 4.550 0.262 0.000 0.326 188 Y C 0.607 176.519 175.900 0.019 0.000 1.164 188 Y CA -0.990 57.114 58.100 0.008 0.000 1.234 188 Y CB 0.381 38.844 38.460 0.005 0.000 1.219 188 Y HN 0.550 nan 8.280 nan 0.000 0.497 189 G N 0.670 109.595 108.800 0.210 0.000 2.532 189 G HA2 0.323 4.459 3.960 0.294 0.000 0.291 189 G HA3 0.323 4.459 3.960 0.294 0.000 0.291 189 G C 0.474 175.527 174.900 0.254 0.000 1.349 189 G CA -0.526 44.676 45.100 0.170 0.000 1.038 189 G HN 0.895 nan 8.290 nan 0.000 0.518 190 S N -1.426 114.390 115.700 0.195 0.000 2.423 190 S HA -0.100 4.547 4.470 0.294 0.000 0.231 190 S C 1.359 175.901 174.600 -0.097 0.000 1.014 190 S CA 1.287 59.539 58.200 0.088 0.000 0.965 190 S CB -0.315 62.935 63.200 0.083 0.000 0.785 190 S HN 0.647 nan 8.310 nan 0.000 0.495 191 H N 0.453 119.565 119.070 0.070 0.000 2.874 191 H HA 0.225 4.807 4.556 0.044 0.000 0.264 191 H C -0.035 175.318 175.328 0.041 0.000 1.007 191 H CA 0.201 56.276 56.048 0.045 0.000 1.207 191 H CB 0.128 29.910 29.762 0.033 0.000 1.487 191 H HN 0.316 nan 8.280 nan 0.000 0.505 192 T N 2.998 117.640 114.554 0.146 0.000 2.849 192 T HA -0.009 4.517 4.350 0.294 0.000 0.289 192 T C 0.860 175.593 174.700 0.055 0.000 1.010 192 T CA 0.194 62.353 62.100 0.099 0.000 1.161 192 T CB 0.428 69.370 68.868 0.123 0.000 0.989 192 T HN 0.334 nan 8.240 nan 0.000 0.523 193 S N 2.347 118.076 115.700 0.048 0.000 2.617 193 S HA 0.251 4.898 4.470 0.294 0.000 0.269 193 S C 1.794 176.414 174.600 0.032 0.000 1.292 193 S CA -0.313 57.911 58.200 0.039 0.000 1.010 193 S CB 1.246 64.476 63.200 0.050 0.000 0.944 193 S HN 0.763 nan 8.310 nan 0.000 0.536 194 S N 1.760 117.497 115.700 0.062 0.000 2.383 194 S HA -0.255 4.392 4.470 0.294 0.000 0.229 194 S C 1.703 176.372 174.600 0.116 0.000 1.030 194 S CA 1.396 59.688 58.200 0.152 0.000 1.002 194 S CB -0.854 62.462 63.200 0.193 0.000 0.829 194 S HN 0.794 nan 8.310 nan 0.000 0.467 195 Q N 1.646 121.474 119.800 0.048 0.000 2.050 195 Q HA 0.128 4.645 4.340 0.294 0.000 0.202 195 Q C 2.658 178.676 176.000 0.029 0.000 0.980 195 Q CA 1.707 57.501 55.803 -0.015 0.000 0.840 195 Q CB -0.793 27.916 28.738 -0.048 0.000 0.898 195 Q HN 0.739 nan 8.270 nan 0.000 0.424 196 A N 0.748 123.602 122.820 0.056 0.000 1.892 196 A HA -0.216 4.280 4.320 0.294 0.000 0.218 196 A C 1.966 179.558 177.584 0.014 0.000 1.188 196 A CA 1.482 53.553 52.037 0.058 0.000 0.631 196 A CB -0.720 18.304 19.000 0.040 0.000 0.822 196 A HN 0.306 nan 8.150 nan 0.000 0.447 197 I N -0.058 120.461 120.570 -0.085 0.000 2.179 197 I HA -0.253 4.093 4.170 0.294 0.000 0.242 197 I C 2.964 178.929 176.117 -0.253 0.000 1.088 197 I CA 1.553 62.679 61.300 -0.290 0.000 1.357 197 I CB -1.727 35.833 38.000 -0.735 0.000 1.051 197 I HN 0.372 nan 8.210 nan 0.000 0.409 198 A N 0.320 123.082 122.820 -0.096 0.000 1.902 198 A HA -0.182 4.315 4.320 0.294 0.000 0.217 198 A C 2.421 180.105 177.584 0.168 0.000 1.181 198 A CA 2.355 54.492 52.037 0.166 0.000 0.623 198 A CB -1.081 18.086 19.000 0.279 0.000 0.818 198 A HN 0.440 nan 8.150 nan 0.000 0.443 199 T N 0.278 114.902 114.554 0.117 0.000 2.777 199 T HA 0.012 4.539 4.350 0.294 0.000 0.266 199 T C 2.209 177.017 174.700 0.180 0.000 1.040 199 T CA 1.497 63.693 62.100 0.159 0.000 1.141 199 T CB -0.404 68.591 68.868 0.212 0.000 0.868 199 T HN 0.584 nan 8.240 nan 0.000 0.444 200 A N 0.816 123.730 122.820 0.157 0.000 1.898 200 A HA 0.041 4.538 4.320 0.294 0.000 0.216 200 A C 1.977 179.637 177.584 0.127 0.000 1.181 200 A CA 1.103 53.230 52.037 0.151 0.000 0.620 200 A CB -1.013 18.052 19.000 0.110 0.000 0.819 200 A HN 0.402 nan 8.150 nan 0.000 0.442 201 F N 0.039 119.978 119.950 -0.019 0.000 2.065 201 F HA -0.255 4.446 4.527 0.290 0.000 0.298 201 F C 2.724 178.566 175.800 0.069 0.000 1.112 201 F CA 2.283 60.282 58.000 -0.002 0.000 1.212 201 F CB -0.414 38.570 39.000 -0.026 0.000 0.975 201 F HN 0.367 nan 8.300 nan 0.000 0.476 202 Q N -0.248 119.721 119.800 0.281 0.000 2.119 202 Q HA -0.153 4.364 4.340 0.294 0.000 0.201 202 Q C 2.293 178.393 176.000 0.168 0.000 0.972 202 Q CA 1.324 57.254 55.803 0.210 0.000 0.847 202 Q CB -0.244 28.610 28.738 0.192 0.000 0.903 202 Q HN 0.389 nan 8.270 nan 0.000 0.433 203 A N 0.177 123.111 122.820 0.190 0.000 1.883 203 A HA -0.227 4.269 4.320 0.294 0.000 0.217 203 A C 2.355 180.046 177.584 0.178 0.000 1.186 203 A CA 1.557 53.740 52.037 0.244 0.000 0.624 203 A CB -1.169 18.030 19.000 0.332 0.000 0.822 203 A HN 0.643 nan 8.150 nan 0.000 0.444 204 C N -0.666 118.686 119.300 0.087 0.000 2.413 204 C HA -0.111 4.526 4.460 0.294 0.000 0.276 204 C C 2.664 177.612 174.990 -0.071 0.000 1.248 204 C CA 1.258 60.237 59.018 -0.065 0.000 1.742 204 C CB -1.424 26.203 27.740 -0.189 0.000 2.017 204 C HN 0.697 nan 8.230 nan 0.000 0.481 205 E N 1.180 121.375 120.200 -0.008 0.000 2.110 205 E HA -0.173 4.354 4.350 0.294 0.000 0.193 205 E C 2.245 178.860 176.600 0.025 0.000 0.988 205 E CA 1.675 58.085 56.400 0.016 0.000 0.804 205 E CB -0.208 29.537 29.700 0.075 0.000 0.745 205 E HN 0.801 nan 8.360 nan 0.000 0.458 206 S N 1.200 116.932 115.700 0.053 0.000 2.474 206 S HA -0.111 4.536 4.470 0.294 0.000 0.235 206 S C 1.877 176.492 174.600 0.026 0.000 0.997 206 S CA 0.854 59.090 58.200 0.061 0.000 0.949 206 S CB -0.575 62.688 63.200 0.105 0.000 0.766 206 S HN 0.465 nan 8.310 nan 0.000 0.517 207 I N -2.989 117.563 120.570 -0.031 0.000 3.891 207 I HA 0.409 4.756 4.170 0.294 0.000 0.331 207 I C -0.170 175.898 176.117 -0.081 0.000 1.406 207 I CA -0.571 60.674 61.300 -0.092 0.000 1.139 207 I CB -0.082 37.748 38.000 -0.283 0.000 1.056 207 I HN -0.087 nan 8.210 nan 0.000 0.399 208 K N 0.527 120.897 120.400 -0.050 0.000 3.230 208 K HA -0.109 4.388 4.320 0.294 0.000 0.285 208 K C -0.454 176.104 176.600 -0.070 0.000 1.196 208 K CA 0.703 56.967 56.287 -0.039 0.000 0.838 208 K CB -1.580 30.908 32.500 -0.020 0.000 1.262 208 K HN 0.516 nan 8.250 nan 0.000 0.492 209 K N 0.465 120.794 120.400 -0.118 0.000 2.132 209 K HA 0.519 5.015 4.320 0.294 0.000 0.241 209 K C 0.644 177.152 176.600 -0.153 0.000 1.000 209 K CA -0.717 55.465 56.287 -0.175 0.000 0.911 209 K CB 0.845 33.157 32.500 -0.312 0.000 1.093 209 K HN 0.058 nan 8.250 nan 0.000 0.460 210 L N 3.713 124.833 121.223 -0.172 0.000 2.384 210 L HA 0.272 4.788 4.340 0.294 0.000 0.261 210 L C -2.169 174.579 176.870 -0.204 0.000 1.024 210 L CA -1.865 52.894 54.840 -0.136 0.000 0.899 210 L CB 1.574 43.588 42.059 -0.075 0.000 1.243 210 L HN 0.247 nan 8.230 nan 0.000 0.449 211 P HA 0.124 nan 4.420 nan 0.000 0.274 211 P C -0.826 176.276 177.300 -0.330 0.000 1.231 211 P CA -0.156 62.629 63.100 -0.525 0.000 0.790 211 P CB 2.547 33.541 31.700 -1.176 0.000 0.951 212 V N 3.906 123.713 119.914 -0.178 0.000 2.709 212 V HA 0.344 4.640 4.120 0.294 0.000 0.308 212 V C -0.892 175.311 176.094 0.181 0.000 1.062 212 V CA -1.196 61.164 62.300 0.100 0.000 0.901 212 V CB 1.961 33.834 31.823 0.084 0.000 1.003 212 V HN 0.326 nan 8.190 nan 0.000 0.425 213 L N 8.117 129.570 121.223 0.384 0.000 2.281 213 L HA 0.721 5.237 4.340 0.294 0.000 0.285 213 L C -0.349 176.670 176.870 0.248 0.000 1.074 213 L CA 0.465 55.508 54.840 0.338 0.000 0.817 213 L CB 1.179 43.451 42.059 0.356 0.000 1.168 213 L HN 0.680 nan 8.230 nan 0.000 0.434 214 V N 1.766 121.773 119.914 0.154 0.000 3.007 214 V HA 0.745 5.042 4.120 0.294 0.000 0.311 214 V C 0.602 176.509 176.094 -0.312 0.000 1.120 214 V CA -0.117 62.196 62.300 0.022 0.000 0.980 214 V CB 1.206 33.030 31.823 0.001 0.000 1.033 214 V HN 0.628 nan 8.190 nan 0.000 0.429 215 G N 1.590 110.141 108.800 -0.415 0.000 2.623 215 G HA2 0.170 4.307 3.960 0.294 0.000 0.214 215 G HA3 0.170 4.307 3.960 0.294 0.000 0.214 215 G C 0.412 175.041 174.900 -0.451 0.000 1.138 215 G CA 0.673 45.271 45.100 -0.836 0.000 0.794 215 G HN 1.103 nan 8.290 nan 0.000 0.535 216 N N -1.399 117.163 118.700 -0.231 0.000 2.825 216 N HA 0.103 5.019 4.740 0.294 0.000 0.253 216 N C -0.973 174.516 175.510 -0.036 0.000 1.426 216 N CA -0.798 52.184 53.050 -0.114 0.000 0.851 216 N CB 0.941 39.396 38.487 -0.053 0.000 1.470 216 N HN -0.072 nan 8.380 nan 0.000 0.517 217 C N 0.804 120.125 119.300 0.036 0.000 2.611 217 C HA 0.165 4.802 4.460 0.294 0.000 0.416 217 C C 1.010 176.118 174.990 0.197 0.000 1.366 217 C CA 0.142 59.261 59.018 0.169 0.000 1.761 217 C CB -0.816 27.121 27.740 0.328 0.000 2.619 217 C HN 0.546 nan 8.230 nan 0.000 0.606 218 K N 4.355 124.912 120.400 0.261 0.000 2.576 218 K HA 0.062 4.559 4.320 0.294 0.000 0.209 218 K C 1.777 178.443 176.600 0.110 0.000 1.049 218 K CA 0.604 56.938 56.287 0.077 0.000 1.140 218 K CB -0.019 32.377 32.500 -0.174 0.000 0.871 218 K HN 0.937 nan 8.250 nan 0.000 0.479 219 S N 0.481 116.353 115.700 0.287 0.000 2.365 219 S HA -0.208 4.439 4.470 0.294 0.000 0.225 219 S C 1.859 176.451 174.600 -0.014 0.000 1.039 219 S CA 1.110 59.399 58.200 0.147 0.000 1.033 219 S CB -0.714 62.108 63.200 -0.630 0.000 0.887 219 S HN 0.249 nan 8.310 nan 0.000 0.447 220 F N 2.025 121.938 119.950 -0.062 0.000 2.115 220 F HA -0.141 4.562 4.527 0.293 0.000 0.300 220 F C 2.681 178.455 175.800 -0.042 0.000 1.092 220 F CA 1.390 59.367 58.000 -0.038 0.000 1.245 220 F CB -0.999 37.968 39.000 -0.054 0.000 0.995 220 F HN 0.079 nan 8.300 nan 0.000 0.481 221 V N -0.606 119.311 119.914 0.005 0.000 2.295 221 V HA -0.294 4.003 4.120 0.294 0.000 0.246 221 V C 2.159 178.173 176.094 -0.135 0.000 1.049 221 V CA 1.769 63.960 62.300 -0.181 0.000 1.024 221 V CB -0.848 30.710 31.823 -0.441 0.000 0.648 221 V HN 0.158 nan 8.190 nan 0.000 0.447 222 F N 0.958 120.989 119.950 0.135 0.000 2.134 222 F HA -0.118 4.585 4.527 0.293 0.000 0.299 222 F C 2.410 178.333 175.800 0.204 0.000 1.097 222 F CA 1.289 59.411 58.000 0.204 0.000 1.264 222 F CB -1.165 38.008 39.000 0.289 0.000 1.001 222 F HN 0.174 nan 8.300 nan 0.000 0.479 223 N N 0.427 119.309 118.700 0.304 0.000 2.104 223 N HA -0.153 4.763 4.740 0.294 0.000 0.190 223 N C 1.976 177.660 175.510 0.289 0.000 1.024 223 N CA 1.168 54.360 53.050 0.238 0.000 0.853 223 N CB -0.411 38.179 38.487 0.172 0.000 1.008 223 N HN 0.324 nan 8.380 nan 0.000 0.424 224 R N 0.536 121.174 120.500 0.231 0.000 2.066 224 R HA 0.051 4.568 4.340 0.294 0.000 0.232 224 R C 2.387 178.808 176.300 0.202 0.000 1.131 224 R CA 0.707 56.929 56.100 0.205 0.000 0.955 224 R CB -0.390 29.988 30.300 0.130 0.000 0.851 224 R HN 0.199 nan 8.270 nan 0.000 0.432 225 L N 0.782 122.114 121.223 0.183 0.000 2.012 225 L HA -0.213 4.304 4.340 0.294 0.000 0.210 225 L C 2.590 179.713 176.870 0.420 0.000 1.073 225 L CA 1.174 56.137 54.840 0.206 0.000 0.748 225 L CB -0.543 41.517 42.059 0.000 0.000 0.891 225 L HN 0.262 nan 8.230 nan 0.000 0.431 226 L N -0.846 120.631 121.223 0.423 0.000 1.990 226 L HA -0.300 4.217 4.340 0.294 0.000 0.213 226 L C 2.865 179.737 176.870 0.003 0.000 1.072 226 L CA 1.572 56.474 54.840 0.103 0.000 0.755 226 L CB -0.493 41.444 42.059 -0.204 0.000 0.889 226 L HN 0.364 nan 8.230 nan 0.000 0.432 227 H N -1.258 117.899 119.070 0.146 0.000 2.421 227 H HA -0.121 4.611 4.556 0.294 0.000 0.298 227 H C 2.346 177.771 175.328 0.161 0.000 1.087 227 H CA 1.734 57.868 56.048 0.145 0.000 1.330 227 H CB -0.100 29.733 29.762 0.119 0.000 1.388 227 H HN 0.311 nan 8.280 nan 0.000 0.526 228 V N 0.748 120.815 119.914 0.256 0.000 2.323 228 V HA -0.255 4.042 4.120 0.294 0.000 0.244 228 V C 2.300 178.503 176.094 0.182 0.000 1.041 228 V CA 1.657 64.061 62.300 0.173 0.000 1.025 228 V CB -0.766 31.144 31.823 0.145 0.000 0.656 228 V HN 0.325 nan 8.190 nan 0.000 0.451 229 Y N 0.203 120.584 120.300 0.136 0.000 2.128 229 Y HA -0.314 4.413 4.550 0.295 0.000 0.284 229 Y C 2.199 178.135 175.900 0.059 0.000 1.154 229 Y CA 2.074 60.255 58.100 0.134 0.000 1.149 229 Y CB -0.530 38.093 38.460 0.271 0.000 0.976 229 Y HN 0.265 nan 8.280 nan 0.000 0.505 230 F N 0.734 120.594 119.950 -0.150 0.000 2.234 230 F HA -0.035 4.669 4.527 0.295 0.000 0.296 230 F C 1.887 177.616 175.800 -0.119 0.000 1.089 230 F CA 1.724 59.559 58.000 -0.276 0.000 1.343 230 F CB -0.420 38.421 39.000 -0.265 0.000 1.040 230 F HN 0.024 nan 8.300 nan 0.000 0.498 231 D N -0.142 120.299 120.400 0.068 0.000 2.104 231 D HA -0.188 4.628 4.640 0.294 0.000 0.194 231 D C 2.234 178.480 176.300 -0.090 0.000 0.994 231 D CA 1.174 55.200 54.000 0.042 0.000 0.830 231 D CB -0.351 40.521 40.800 0.119 0.000 0.959 231 D HN 0.224 nan 8.370 nan 0.000 0.452 232 Q N 0.333 120.039 119.800 -0.157 0.000 2.077 232 Q HA -0.115 4.402 4.340 0.294 0.000 0.206 232 Q C 2.342 178.248 176.000 -0.157 0.000 0.989 232 Q CA 1.072 56.748 55.803 -0.212 0.000 0.853 232 Q CB -0.746 27.785 28.738 -0.345 0.000 0.907 232 Q HN 0.203 nan 8.270 nan 0.000 0.418 233 S N 1.131 116.601 115.700 -0.384 0.000 2.383 233 S HA -0.172 4.474 4.470 0.294 0.000 0.229 233 S C 1.928 176.236 174.600 -0.487 0.000 1.030 233 S CA 1.118 59.010 58.200 -0.514 0.000 1.002 233 S CB -0.118 62.602 63.200 -0.800 0.000 0.829 233 S HN 0.411 nan 8.310 nan 0.000 0.467 234 Q N 0.729 120.241 119.800 -0.480 0.000 2.079 234 Q HA -0.047 4.469 4.340 0.294 0.000 0.200 234 Q C 2.121 177.878 176.000 -0.404 0.000 0.974 234 Q CA 0.911 56.534 55.803 -0.299 0.000 0.840 234 Q CB -0.215 28.497 28.738 -0.043 0.000 0.898 234 Q HN 0.491 nan 8.270 nan 0.000 0.430 235 K N 0.729 120.862 120.400 -0.444 0.000 2.160 235 K HA -0.138 4.358 4.320 0.294 0.000 0.206 235 K C 2.052 178.418 176.600 -0.390 0.000 1.047 235 K CA 0.943 56.815 56.287 -0.691 0.000 0.930 235 K CB -0.168 32.317 32.500 -0.026 0.000 0.720 235 K HN 0.175 nan 8.250 nan 0.000 0.450 236 L N 0.232 121.310 121.223 -0.242 0.000 2.187 236 L HA -0.198 4.319 4.340 0.294 0.000 0.213 236 L C 2.376 179.220 176.870 -0.043 0.000 1.100 236 L CA 1.081 55.790 54.840 -0.219 0.000 0.765 236 L CB -0.243 41.565 42.059 -0.419 0.000 0.904 236 L HN 0.289 nan 8.230 nan 0.000 0.437 237 M N -1.536 117.979 119.600 -0.142 0.000 2.191 237 M HA -0.122 4.534 4.480 0.294 0.000 0.262 237 M C 2.327 178.632 176.300 0.009 0.000 1.083 237 M CA 1.624 56.904 55.300 -0.034 0.000 1.154 237 M CB -0.301 32.295 32.600 -0.007 0.000 1.344 237 M HN 0.245 nan 8.290 nan 0.000 0.431 238 Y N -0.821 119.491 120.300 0.020 0.000 2.420 238 Y HA 0.174 4.900 4.550 0.294 0.000 0.292 238 Y C 1.694 177.565 175.900 -0.049 0.000 1.119 238 Y CA 0.561 58.657 58.100 -0.007 0.000 1.229 238 Y CB -0.548 37.908 38.460 -0.006 0.000 1.026 238 Y HN 0.162 nan 8.280 nan 0.000 0.554 239 E N -0.501 119.568 120.200 -0.218 0.000 2.216 239 E HA 0.091 4.617 4.350 0.294 0.000 0.192 239 E C -0.486 175.794 176.600 -0.534 0.000 0.973 239 E CA 0.217 56.425 56.400 -0.320 0.000 0.851 239 E CB 0.130 29.554 29.700 -0.459 0.000 0.804 239 E HN 0.424 nan 8.360 nan 0.000 0.477 240 Y N -1.433 118.776 120.300 -0.152 0.000 2.699 240 Y HA 0.502 5.228 4.550 0.294 0.000 0.326 240 Y C 1.369 177.222 175.900 -0.079 0.000 1.141 240 Y CA -0.868 57.174 58.100 -0.097 0.000 1.246 240 Y CB 0.869 39.315 38.460 -0.024 0.000 1.426 240 Y HN -0.182 nan 8.280 nan 0.000 0.559 241 G N -0.930 107.878 108.800 0.014 0.000 3.434 241 G HA2 0.101 4.238 3.960 0.294 0.000 0.258 241 G HA3 0.101 4.238 3.960 0.294 0.000 0.258 241 G C -0.786 174.030 174.900 -0.139 0.000 1.128 241 G CA -0.041 45.002 45.100 -0.095 0.000 0.792 241 G HN 0.342 nan 8.290 nan 0.000 0.539 242 Y N 0.669 120.917 120.300 -0.086 0.000 2.425 242 Y HA 0.350 5.076 4.550 0.295 0.000 0.331 242 Y C 0.980 176.790 175.900 -0.151 0.000 1.157 242 Y CA -0.246 57.767 58.100 -0.145 0.000 1.372 242 Y CB 0.817 39.160 38.460 -0.196 0.000 1.253 242 Y HN -0.083 nan 8.280 nan 0.000 0.536 243 L N 5.533 126.724 121.223 -0.053 0.000 2.375 243 L HA 0.315 4.832 4.340 0.294 0.000 0.268 243 L C -1.638 175.130 176.870 -0.170 0.000 1.058 243 L CA -2.109 52.672 54.840 -0.098 0.000 0.803 243 L CB 0.910 42.920 42.059 -0.081 0.000 1.212 243 L HN 0.382 nan 8.230 nan 0.000 0.451 244 P HA -0.231 nan 4.420 nan 0.000 0.215 244 P C 1.485 178.723 177.300 -0.104 0.000 1.163 244 P CA 1.623 64.592 63.100 -0.218 0.000 0.894 244 P CB -0.155 31.322 31.700 -0.372 0.000 0.791 245 H N -0.548 118.480 119.070 -0.071 0.000 2.489 245 H HA -0.075 4.658 4.556 0.294 0.000 0.293 245 H C 1.490 176.872 175.328 0.089 0.000 1.066 245 H CA 1.222 57.346 56.048 0.127 0.000 1.305 245 H CB -0.861 28.996 29.762 0.160 0.000 1.386 245 H HN 0.284 nan 8.280 nan 0.000 0.551 246 Q N 0.495 120.001 119.800 -0.490 0.000 2.062 246 Q HA 0.030 4.546 4.340 0.294 0.000 0.196 246 Q C 2.730 178.680 176.000 -0.084 0.000 0.967 246 Q CA 1.186 56.838 55.803 -0.250 0.000 0.832 246 Q CB 0.190 28.807 28.738 -0.201 0.000 0.899 246 Q HN 0.407 nan 8.270 nan 0.000 0.442 247 I N 1.595 122.095 120.570 -0.116 0.000 2.127 247 I HA -0.305 4.042 4.170 0.294 0.000 0.241 247 I C 1.646 177.723 176.117 -0.067 0.000 1.075 247 I CA 1.350 62.555 61.300 -0.158 0.000 1.334 247 I CB -0.294 37.568 38.000 -0.229 0.000 1.040 247 I HN 0.122 nan 8.210 nan 0.000 0.405 248 D N 0.473 120.872 120.400 -0.003 0.000 2.178 248 D HA -0.203 4.613 4.640 0.294 0.000 0.201 248 D C 2.070 178.431 176.300 0.103 0.000 0.980 248 D CA 1.100 55.148 54.000 0.081 0.000 0.842 248 D CB -0.189 40.715 40.800 0.173 0.000 0.948 248 D HN 0.135 nan 8.370 nan 0.000 0.472 249 K N 0.537 120.990 120.400 0.088 0.000 2.103 249 K HA 0.045 4.541 4.320 0.294 0.000 0.204 249 K C 1.943 178.593 176.600 0.085 0.000 1.052 249 K CA 0.577 56.922 56.287 0.096 0.000 0.945 249 K CB -0.288 32.269 32.500 0.096 0.000 0.722 249 K HN 0.114 nan 8.250 nan 0.000 0.443 250 I N 0.407 121.008 120.570 0.051 0.000 2.252 250 I HA -0.238 4.108 4.170 0.294 0.000 0.245 250 I C 1.825 178.014 176.117 0.119 0.000 1.102 250 I CA 0.632 61.961 61.300 0.048 0.000 1.385 250 I CB -0.204 37.775 38.000 -0.035 0.000 1.064 250 I HN 0.116 nan 8.210 nan 0.000 0.414 251 I N 0.984 121.634 120.570 0.134 0.000 2.163 251 I HA -0.269 4.078 4.170 0.294 0.000 0.243 251 I C 2.850 179.195 176.117 0.380 0.000 1.085 251 I CA 2.393 63.863 61.300 0.283 0.000 1.347 251 I CB -1.535 36.600 38.000 0.224 0.000 1.044 251 I HN 0.407 nan 8.210 nan 0.000 0.408 252 T N -1.446 113.257 114.554 0.248 0.000 2.904 252 T HA -0.066 4.461 4.350 0.294 0.000 0.267 252 T C 1.672 176.461 174.700 0.147 0.000 1.059 252 T CA 0.915 63.139 62.100 0.207 0.000 1.137 252 T CB -0.362 68.595 68.868 0.147 0.000 0.879 252 T HN 0.146 nan 8.240 nan 0.000 0.467 253 N N 1.018 119.800 118.700 0.137 0.000 2.120 253 N HA 0.008 4.924 4.740 0.294 0.000 0.188 253 N C 1.310 176.873 175.510 0.088 0.000 1.024 253 N CA 0.916 54.022 53.050 0.093 0.000 0.852 253 N CB -0.760 37.777 38.487 0.084 0.000 1.003 253 N HN 0.498 nan 8.380 nan 0.000 0.424 254 F N 0.310 120.251 119.950 -0.015 0.000 2.202 254 F HA -0.035 4.669 4.527 0.294 0.000 0.301 254 F C 1.510 177.195 175.800 -0.192 0.000 1.082 254 F CA 1.630 59.572 58.000 -0.096 0.000 1.313 254 F CB -0.033 38.930 39.000 -0.062 0.000 1.024 254 F HN 0.183 nan 8.300 nan 0.000 0.495 255 G N -1.700 107.055 108.800 -0.075 0.000 2.234 255 G HA2 -0.157 3.979 3.960 0.294 0.000 0.153 255 G HA3 -0.157 3.979 3.960 0.294 0.000 0.153 255 G C 0.082 174.892 174.900 -0.150 0.000 1.013 255 G CA -0.341 44.637 45.100 -0.204 0.000 0.712 255 G HN 0.160 nan 8.290 nan 0.000 0.491 256 F N 0.233 120.280 119.950 0.161 0.000 2.459 256 F HA 0.518 5.221 4.527 0.294 0.000 0.346 256 F C 1.664 177.524 175.800 0.099 0.000 1.128 256 F CA -0.246 57.844 58.000 0.150 0.000 1.268 256 F CB 0.841 39.955 39.000 0.191 0.000 1.161 256 F HN -0.001 nan 8.300 nan 0.000 0.583 257 L N 1.790 123.186 121.223 0.288 0.000 2.017 257 L HA -0.030 4.486 4.340 0.294 0.000 0.208 257 L C 0.327 177.279 176.870 0.137 0.000 1.073 257 L CA 2.007 56.941 54.840 0.157 0.000 0.745 257 L CB -0.217 41.908 42.059 0.110 0.000 0.894 257 L HN 0.553 nan 8.230 nan 0.000 0.432 258 M N -1.837 117.852 119.600 0.149 0.000 2.484 258 M HA 0.442 5.098 4.480 0.294 0.000 0.289 258 M C 0.036 176.407 176.300 0.119 0.000 1.206 258 M CA -0.280 55.075 55.300 0.092 0.000 0.892 258 M CB 1.743 34.345 32.600 0.003 0.000 1.712 258 M HN 0.002 nan 8.290 nan 0.000 0.462 259 G N 1.148 110.018 108.800 0.116 0.000 2.572 259 G HA2 0.400 4.537 3.960 0.294 0.000 0.261 259 G HA3 0.400 4.537 3.960 0.294 0.000 0.261 259 G C -1.977 172.995 174.900 0.120 0.000 1.197 259 G CA -1.142 44.032 45.100 0.123 0.000 0.870 259 G HN 0.449 nan 8.290 nan 0.000 0.548 260 P HA -0.145 nan 4.420 nan 0.000 0.215 260 P C 1.952 179.413 177.300 0.268 0.000 1.153 260 P CA 1.454 64.746 63.100 0.321 0.000 0.853 260 P CB 0.063 31.833 31.700 0.117 0.000 0.788 261 M N -0.718 118.892 119.600 0.017 0.000 2.132 261 M HA -0.050 4.606 4.480 0.294 0.000 0.263 261 M C 2.090 178.550 176.300 0.266 0.000 1.065 261 M CA 1.675 56.898 55.300 -0.130 0.000 1.122 261 M CB -2.660 29.658 32.600 -0.471 0.000 1.365 261 M HN -0.072 nan 8.290 nan 0.000 0.411 262 T N 1.528 116.257 114.554 0.291 0.000 2.635 262 T HA -0.106 4.421 4.350 0.294 0.000 0.267 262 T C 2.165 176.907 174.700 0.069 0.000 1.040 262 T CA 1.753 63.951 62.100 0.164 0.000 1.156 262 T CB -0.490 68.390 68.868 0.021 0.000 0.863 262 T HN 0.171 nan 8.240 nan 0.000 0.430 263 V N 1.579 121.472 119.914 -0.035 0.000 2.343 263 V HA -0.150 4.146 4.120 0.294 0.000 0.247 263 V C 2.865 178.859 176.094 -0.167 0.000 1.051 263 V CA 1.588 63.730 62.300 -0.263 0.000 1.036 263 V CB -1.221 30.157 31.823 -0.741 0.000 0.654 263 V HN 0.545 nan 8.190 nan 0.000 0.451 264 A N -0.042 122.816 122.820 0.064 0.000 1.902 264 A HA -0.262 4.235 4.320 0.294 0.000 0.217 264 A C 1.982 179.703 177.584 0.227 0.000 1.181 264 A CA 2.122 54.269 52.037 0.182 0.000 0.623 264 A CB -0.642 18.517 19.000 0.266 0.000 0.818 264 A HN 0.525 nan 8.150 nan 0.000 0.443 265 D N -0.368 120.205 120.400 0.288 0.000 2.097 265 D HA -0.150 4.667 4.640 0.294 0.000 0.195 265 D C 2.121 178.470 176.300 0.082 0.000 0.989 265 D CA 1.278 55.441 54.000 0.271 0.000 0.827 265 D CB -0.335 40.724 40.800 0.431 0.000 0.966 265 D HN 0.346 nan 8.370 nan 0.000 0.456 266 M N 0.458 120.057 119.600 -0.003 0.000 2.088 266 M HA -0.187 4.469 4.480 0.294 0.000 0.256 266 M C 1.505 177.763 176.300 -0.070 0.000 1.071 266 M CA 1.336 56.572 55.300 -0.107 0.000 1.097 266 M CB -0.806 31.675 32.600 -0.199 0.000 1.315 266 M HN 0.033 nan 8.290 nan 0.000 0.406 267 N N -0.181 118.496 118.700 -0.038 0.000 2.416 267 N HA 0.098 5.015 4.740 0.294 0.000 0.177 267 N C 0.553 176.089 175.510 0.043 0.000 1.036 267 N CA 1.000 54.041 53.050 -0.015 0.000 0.901 267 N CB 0.121 38.599 38.487 -0.015 0.000 0.976 267 N HN 0.530 nan 8.380 nan 0.000 0.444 268 G N 0.774 109.641 108.800 0.112 0.000 3.383 268 G HA2 -0.220 3.916 3.960 0.294 0.000 0.685 268 G HA3 -0.220 3.916 3.960 0.294 0.000 0.685 268 G C -0.082 174.963 174.900 0.242 0.000 1.104 268 G CA -0.617 44.575 45.100 0.152 0.000 0.957 268 G HN 0.137 nan 8.290 nan 0.000 0.461 269 F N 2.367 122.430 119.950 0.189 0.000 2.699 269 F HA 0.029 4.732 4.527 0.294 0.000 0.298 269 F C 2.243 178.137 175.800 0.157 0.000 1.154 269 F CA 1.218 59.392 58.000 0.289 0.000 1.457 269 F CB 0.141 39.406 39.000 0.442 0.000 1.106 269 F HN 0.609 nan 8.300 nan 0.000 0.585 270 D N -0.610 119.640 120.400 -0.251 0.000 2.178 270 D HA -0.162 4.655 4.640 0.294 0.000 0.201 270 D C 2.173 178.165 176.300 -0.514 0.000 0.980 270 D CA 1.171 54.663 54.000 -0.846 0.000 0.842 270 D CB -1.192 38.842 40.800 -1.277 0.000 0.948 270 D HN 0.245 nan 8.370 nan 0.000 0.472 271 V N 1.261 121.028 119.914 -0.245 0.000 2.324 271 V HA -0.295 4.002 4.120 0.294 0.000 0.250 271 V C 2.697 178.699 176.094 -0.152 0.000 1.060 271 V CA 1.907 64.116 62.300 -0.151 0.000 1.042 271 V CB -0.542 31.259 31.823 -0.037 0.000 0.650 271 V HN 0.223 nan 8.190 nan 0.000 0.450 272 M N -0.574 118.965 119.600 -0.101 0.000 2.175 272 M HA -0.169 4.487 4.480 0.294 0.000 0.264 272 M C 2.204 178.280 176.300 -0.372 0.000 1.063 272 M CA 1.739 57.022 55.300 -0.029 0.000 1.119 272 M CB -0.965 31.780 32.600 0.242 0.000 1.377 272 M HN 0.516 nan 8.290 nan 0.000 0.415 273 E N 0.918 120.548 120.200 -0.950 0.000 2.072 273 E HA -0.179 4.347 4.350 0.294 0.000 0.190 273 E C 2.151 178.300 176.600 -0.752 0.000 0.982 273 E CA 0.860 56.327 56.400 -1.554 0.000 0.803 273 E CB 0.082 28.583 29.700 -1.999 0.000 0.755 273 E HN 0.279 nan 8.360 nan 0.000 0.453 274 K N 0.856 120.940 120.400 -0.527 0.000 2.152 274 K HA -0.180 4.316 4.320 0.294 0.000 0.206 274 K C 2.308 178.774 176.600 -0.225 0.000 1.048 274 K CA 0.756 56.850 56.287 -0.321 0.000 0.933 274 K CB -0.193 32.152 32.500 -0.259 0.000 0.721 274 K HN 0.184 nan 8.250 nan 0.000 0.447 275 L N 1.629 122.731 121.223 -0.202 0.000 1.994 275 L HA -0.177 4.340 4.340 0.294 0.000 0.208 275 L C 2.027 178.830 176.870 -0.111 0.000 1.071 275 L CA 1.864 56.635 54.840 -0.116 0.000 0.745 275 L CB -0.187 41.840 42.059 -0.054 0.000 0.892 275 L HN 0.016 nan 8.230 nan 0.000 0.431 276 K N -0.730 119.588 120.400 -0.138 0.000 2.365 276 K HA -0.160 4.337 4.320 0.294 0.000 0.199 276 K C 2.046 178.586 176.600 -0.100 0.000 1.045 276 K CA 0.837 57.074 56.287 -0.085 0.000 0.962 276 K CB -0.008 32.481 32.500 -0.019 0.000 0.759 276 K HN 0.207 nan 8.250 nan 0.000 0.469 277 K N 1.183 121.485 120.400 -0.162 0.000 2.283 277 K HA -0.145 4.351 4.320 0.294 0.000 0.202 277 K C 1.483 178.030 176.600 -0.088 0.000 1.048 277 K CA 1.200 57.409 56.287 -0.130 0.000 0.948 277 K CB 0.258 32.655 32.500 -0.172 0.000 0.742 277 K HN -0.002 nan 8.250 nan 0.000 0.458 278 E N 0.492 120.642 120.200 -0.083 0.000 2.102 278 E HA -0.020 4.506 4.350 0.294 0.000 0.190 278 E C -0.290 176.287 176.600 -0.038 0.000 0.971 278 E CA 0.799 57.165 56.400 -0.056 0.000 0.821 278 E CB 0.330 29.998 29.700 -0.054 0.000 0.777 278 E HN 0.348 nan 8.360 nan 0.000 0.460 279 N N -0.054 118.624 118.700 -0.036 0.000 2.765 279 N HA 0.187 5.104 4.740 0.294 0.000 0.277 279 N C -0.286 175.216 175.510 -0.013 0.000 1.750 279 N CA -0.243 52.795 53.050 -0.020 0.000 0.827 279 N CB 0.739 39.217 38.487 -0.015 0.000 1.200 279 N HN -0.014 nan 8.380 nan 0.000 0.494 280 G N 0.820 109.613 108.800 -0.012 0.000 2.380 280 G HA2 0.310 4.446 3.960 0.294 0.000 0.242 280 G HA3 0.310 4.446 3.960 0.294 0.000 0.242 280 G C 0.280 175.188 174.900 0.014 0.000 1.298 280 G CA -0.055 45.047 45.100 0.002 0.000 0.878 280 G HN 0.318 nan 8.290 nan 0.000 0.542 281 L N 0.933 122.173 121.223 0.028 0.000 2.960 281 L HA 0.500 5.017 4.340 0.294 0.000 0.214 281 L C 0.529 177.433 176.870 0.058 0.000 1.481 281 L CA 0.202 55.072 54.840 0.051 0.000 2.561 281 L CB -0.678 41.427 42.059 0.076 0.000 2.413 281 L HN 0.354 nan 8.230 nan 0.000 0.875 282 E N 1.317 121.557 120.200 0.067 0.000 2.179 282 E HA 0.380 4.906 4.350 0.294 0.000 0.275 282 E C -2.311 174.348 176.600 0.098 0.000 0.945 282 E CA -1.844 54.598 56.400 0.070 0.000 0.792 282 E CB 1.717 31.440 29.700 0.038 0.000 1.125 282 E HN 0.152 nan 8.360 nan 0.000 0.397 283 P HA 0.090 nan 4.420 nan 0.000 0.286 283 P C -0.188 177.082 177.300 -0.049 0.000 1.269 283 P CA -0.416 62.747 63.100 0.106 0.000 0.787 283 P CB 0.469 32.292 31.700 0.204 0.000 0.920 284 N N 3.773 122.407 118.700 -0.111 0.000 2.444 284 N HA 0.064 4.980 4.740 0.294 0.000 0.255 284 N C -1.814 173.519 175.510 -0.294 0.000 1.255 284 N CA -1.238 51.655 53.050 -0.261 0.000 0.933 284 N CB 0.229 38.518 38.487 -0.330 0.000 1.143 284 N HN 0.092 nan 8.380 nan 0.000 0.453 285 P HA -0.189 nan 4.420 nan 0.000 0.218 285 P C 1.441 178.651 177.300 -0.151 0.000 1.152 285 P CA 1.293 64.254 63.100 -0.232 0.000 0.857 285 P CB 0.109 31.662 31.700 -0.245 0.000 0.787 286 I N -0.848 119.658 120.570 -0.108 0.000 2.406 286 I HA -0.110 4.237 4.170 0.294 0.000 0.249 286 I C 2.142 178.188 176.117 -0.119 0.000 1.122 286 I CA 1.359 62.656 61.300 -0.004 0.000 1.431 286 I CB -1.421 36.692 38.000 0.188 0.000 1.087 286 I HN 0.107 nan 8.210 nan 0.000 0.424 287 E N 1.221 121.259 120.200 -0.269 0.000 2.047 287 E HA -0.212 4.315 4.350 0.294 0.000 0.191 287 E C 2.148 178.197 176.600 -0.918 0.000 0.987 287 E CA 1.012 56.880 56.400 -0.886 0.000 0.799 287 E CB -0.024 28.973 29.700 -1.172 0.000 0.752 287 E HN 0.347 nan 8.360 nan 0.000 0.449 288 K N 0.743 120.882 120.400 -0.435 0.000 2.015 288 K HA -0.290 4.206 4.320 0.294 0.000 0.216 288 K C 2.229 178.779 176.600 -0.082 0.000 1.052 288 K CA 1.985 58.184 56.287 -0.147 0.000 0.937 288 K CB -0.060 32.383 32.500 -0.093 0.000 0.719 288 K HN -0.071 nan 8.250 nan 0.000 0.446 289 E N 0.335 120.472 120.200 -0.104 0.000 2.072 289 E HA -0.104 4.423 4.350 0.294 0.000 0.190 289 E C 1.943 178.514 176.600 -0.049 0.000 0.982 289 E CA 1.365 57.732 56.400 -0.054 0.000 0.803 289 E CB 0.003 29.674 29.700 -0.048 0.000 0.755 289 E HN 0.235 nan 8.360 nan 0.000 0.453 290 M N -0.903 118.631 119.600 -0.109 0.000 2.159 290 M HA -0.161 4.495 4.480 0.294 0.000 0.263 290 M C 1.508 177.840 176.300 0.052 0.000 1.063 290 M CA 1.235 56.494 55.300 -0.068 0.000 1.110 290 M CB -0.268 32.283 32.600 -0.081 0.000 1.374 290 M HN 0.267 nan 8.290 nan 0.000 0.411 291 W N 0.155 121.475 121.300 0.034 0.000 2.418 291 W HA -0.054 4.783 4.660 0.294 0.000 0.292 291 W C 2.420 178.941 176.519 0.003 0.000 1.213 291 W CA 0.788 58.166 57.345 0.055 0.000 1.283 291 W CB -1.226 28.263 29.460 0.049 0.000 1.119 291 W HN 0.333 nan 8.180 nan 0.000 0.542 292 R N 1.138 121.758 120.500 0.199 0.000 2.112 292 R HA -0.197 4.320 4.340 0.294 0.000 0.242 292 R C 1.887 178.206 176.300 0.031 0.000 1.137 292 R CA 2.079 58.237 56.100 0.096 0.000 0.944 292 R CB -0.882 29.452 30.300 0.057 0.000 0.857 292 R HN 0.175 nan 8.270 nan 0.000 0.435 293 L N 1.538 122.760 121.223 -0.001 0.000 2.622 293 L HA 0.038 4.554 4.340 0.294 0.000 0.233 293 L C 0.329 177.123 176.870 -0.127 0.000 1.156 293 L CA 0.496 55.309 54.840 -0.045 0.000 0.866 293 L CB -0.400 41.636 42.059 -0.038 0.000 0.980 293 L HN 0.254 nan 8.230 nan 0.000 0.448 294 K N 1.191 121.463 120.400 -0.213 0.000 3.177 294 K HA -0.205 4.292 4.320 0.294 0.000 0.266 294 K C -0.155 176.029 176.600 -0.694 0.000 0.937 294 K CA 0.745 56.633 56.287 -0.664 0.000 0.702 294 K CB -1.351 30.879 32.500 -0.450 0.000 1.365 294 K HN 0.482 nan 8.250 nan 0.000 0.466 295 R N 1.109 121.393 120.500 -0.361 0.000 2.296 295 R HA 0.120 4.636 4.340 0.294 0.000 0.327 295 R C 0.239 176.599 176.300 0.101 0.000 1.137 295 R CA -0.220 55.813 56.100 -0.111 0.000 1.020 295 R CB 0.172 30.456 30.300 -0.027 0.000 1.110 295 R HN 0.179 nan 8.270 nan 0.000 0.499 296 Y N 0.679 121.116 120.300 0.228 0.000 2.444 296 Y HA 0.300 5.027 4.550 0.295 0.000 0.249 296 Y C 1.528 177.590 175.900 0.269 0.000 1.134 296 Y CA 0.038 58.308 58.100 0.283 0.000 1.261 296 Y CB 0.896 39.464 38.460 0.179 0.000 1.143 296 Y HN 0.826 nan 8.280 nan 0.000 0.523 297 G N 0.081 109.096 108.800 0.358 0.000 2.317 297 G HA2 -0.186 3.950 3.960 0.294 0.000 0.196 297 G HA3 -0.186 3.950 3.960 0.294 0.000 0.196 297 G C 0.906 175.882 174.900 0.126 0.000 1.255 297 G CA -0.298 44.978 45.100 0.293 0.000 1.243 297 G HN 0.023 nan 8.290 nan 0.000 0.535 298 R N 1.228 121.638 120.500 -0.150 0.000 2.115 298 R HA -0.022 4.495 4.340 0.294 0.000 0.230 298 R C 2.706 178.973 176.300 -0.055 0.000 1.111 298 R CA 1.725 57.614 56.100 -0.351 0.000 0.976 298 R CB -0.298 29.782 30.300 -0.366 0.000 0.870 298 R HN 0.645 nan 8.270 nan 0.000 0.445 299 K N 0.380 120.804 120.400 0.040 0.000 2.211 299 K HA -0.053 4.443 4.320 0.294 0.000 0.203 299 K C 1.192 177.857 176.600 0.108 0.000 1.050 299 K CA 1.762 58.096 56.287 0.079 0.000 0.945 299 K CB 0.001 32.561 32.500 0.101 0.000 0.732 299 K HN 0.098 nan 8.250 nan 0.000 0.451 300 T N -2.474 112.163 114.554 0.139 0.000 3.134 300 T HA 0.234 4.761 4.350 0.294 0.000 0.260 300 T C 0.007 174.784 174.700 0.128 0.000 1.027 300 T CA -0.072 62.099 62.100 0.118 0.000 0.913 300 T CB -0.305 68.611 68.868 0.079 0.000 1.046 300 T HN 0.377 nan 8.240 nan 0.000 0.553 301 N N 0.921 119.720 118.700 0.165 0.000 2.809 301 N HA -0.197 4.719 4.740 0.294 0.000 0.244 301 N C -0.413 175.315 175.510 0.364 0.000 1.018 301 N CA 1.832 55.036 53.050 0.258 0.000 0.917 301 N CB -0.886 37.703 38.487 0.169 0.000 1.130 301 N HN 0.837 nan 8.380 nan 0.000 0.591 302 K N -1.971 118.611 120.400 0.303 0.000 2.498 302 K HA 0.764 5.261 4.320 0.294 0.000 0.254 302 K C 0.286 177.042 176.600 0.261 0.000 0.933 302 K CA -0.584 55.853 56.287 0.250 0.000 0.806 302 K CB 2.617 35.180 32.500 0.106 0.000 1.301 302 K HN 0.002 nan 8.250 nan 0.000 0.432 303 G N 1.118 110.075 108.800 0.261 0.000 3.453 303 G HA2 0.178 4.315 3.960 0.294 0.000 0.165 303 G HA3 0.178 4.315 3.960 0.294 0.000 0.165 303 G C -0.475 174.419 174.900 -0.009 0.000 1.220 303 G CA -0.539 44.671 45.100 0.184 0.000 1.305 303 G HN 0.382 nan 8.290 nan 0.000 0.695 304 F N 0.398 120.457 119.950 0.182 0.000 2.367 304 F HA 0.393 5.096 4.527 0.294 0.000 0.298 304 F C 0.999 176.697 175.800 -0.171 0.000 1.094 304 F CA 0.469 58.462 58.000 -0.011 0.000 1.409 304 F CB -0.031 38.945 39.000 -0.040 0.000 1.064 304 F HN 0.088 nan 8.300 nan 0.000 0.528 305 Y N -0.356 120.053 120.300 0.181 0.000 2.732 305 Y HA 0.433 5.159 4.550 0.294 0.000 0.327 305 Y C -0.054 175.689 175.900 -0.261 0.000 1.162 305 Y CA -1.518 56.525 58.100 -0.095 0.000 1.238 305 Y CB 0.674 38.976 38.460 -0.263 0.000 1.443 305 Y HN -0.344 nan 8.280 nan 0.000 0.584 306 K N -0.157 120.076 120.400 -0.277 0.000 2.375 306 K HA 0.621 5.118 4.320 0.294 0.000 0.249 306 K C -2.293 173.982 176.600 -0.541 0.000 0.942 306 K CA -0.863 55.257 56.287 -0.279 0.000 0.806 306 K CB 1.720 34.172 32.500 -0.078 0.000 1.227 306 K HN 0.500 nan 8.250 nan 0.000 0.430 307 Y N 1.023 121.385 120.300 0.103 0.000 2.426 307 Y HA 0.155 4.881 4.550 0.295 0.000 0.325 307 Y C -0.527 175.406 175.900 0.055 0.000 0.989 307 Y CA -1.057 57.091 58.100 0.081 0.000 1.284 307 Y CB 1.259 39.775 38.460 0.092 0.000 1.104 307 Y HN 0.845 nan 8.280 nan 0.000 0.481 308 D N 0.980 121.455 120.400 0.125 0.000 2.382 308 D HA 0.002 4.819 4.640 0.294 0.000 0.240 308 D C -0.805 175.545 176.300 0.083 0.000 1.146 308 D CA 0.008 54.056 54.000 0.080 0.000 0.897 308 D CB 0.914 41.741 40.800 0.045 0.000 1.197 308 D HN 0.388 nan 8.370 nan 0.000 0.432 309 D N 1.769 122.204 120.400 0.058 0.000 2.374 309 D HA 0.317 5.133 4.640 0.294 0.000 0.240 309 D C 0.326 176.643 176.300 0.029 0.000 1.229 309 D CA 0.142 54.169 54.000 0.044 0.000 0.895 309 D CB 0.742 41.564 40.800 0.037 0.000 1.046 309 D HN 0.463 nan 8.370 nan 0.000 0.498 310 K N -0.013 120.401 120.400 0.023 0.000 2.982 310 K HA -0.051 4.446 4.320 0.294 0.000 0.303 310 K C 0.828 177.426 176.600 -0.003 0.000 3.014 310 K CA 0.079 56.372 56.287 0.009 0.000 1.599 310 K CB -0.252 32.253 32.500 0.009 0.000 3.239 310 K HN 0.270 nan 8.250 nan 0.000 0.291 311 T N 0.665 115.216 114.554 -0.006 0.000 3.188 311 T HA 0.135 4.662 4.350 0.294 0.000 0.250 311 T C -0.365 174.318 174.700 -0.029 0.000 1.077 311 T CA 0.074 62.156 62.100 -0.029 0.000 0.967 311 T CB 0.378 69.226 68.868 -0.032 0.000 1.006 311 T HN 0.321 nan 8.240 nan 0.000 0.552 312 Q N 1.165 120.975 119.800 0.016 0.000 2.459 312 Q HA -0.160 4.356 4.340 0.294 0.000 0.322 312 Q C -0.222 175.858 176.000 0.133 0.000 1.427 312 Q CA 0.706 56.551 55.803 0.069 0.000 0.861 312 Q CB -1.694 27.050 28.738 0.009 0.000 1.137 312 Q HN 0.949 nan 8.270 nan 0.000 0.394 313 R N -0.548 120.024 120.500 0.121 0.000 2.297 313 R HA 0.549 5.066 4.340 0.294 0.000 0.308 313 R C 0.070 176.448 176.300 0.129 0.000 1.029 313 R CA -0.780 55.388 56.100 0.113 0.000 0.929 313 R CB 1.570 31.900 30.300 0.050 0.000 1.046 313 R HN 0.011 nan 8.270 nan 0.000 0.461 314 K N 2.345 122.821 120.400 0.128 0.000 2.448 314 K HA -0.025 4.472 4.320 0.294 0.000 0.278 314 K C -0.777 175.773 176.600 -0.083 0.000 1.009 314 K CA 0.456 56.717 56.287 -0.045 0.000 0.995 314 K CB 0.624 33.097 32.500 -0.045 0.000 0.917 314 K HN 0.782 nan 8.250 nan 0.000 0.481 315 E N 2.921 123.045 120.200 -0.127 0.000 2.372 315 E HA 0.132 4.658 4.350 0.294 0.000 0.279 315 E C -1.264 175.357 176.600 0.035 0.000 0.946 315 E CA -0.677 55.705 56.400 -0.031 0.000 0.769 315 E CB 1.331 31.004 29.700 -0.045 0.000 1.230 315 E HN 0.669 nan 8.360 nan 0.000 0.442 316 N N 1.915 120.632 118.700 0.030 0.000 2.479 316 N HA 0.011 4.928 4.740 0.294 0.000 0.257 316 N C -0.959 174.522 175.510 -0.048 0.000 1.232 316 N CA 0.393 53.431 53.050 -0.020 0.000 0.920 316 N CB 0.579 38.975 38.487 -0.153 0.000 1.105 316 N HN 0.370 nan 8.380 nan 0.000 0.444 317 D N 0.554 120.917 120.400 -0.062 0.000 2.502 317 D HA 0.081 4.897 4.640 0.294 0.000 0.249 317 D C 0.279 176.558 176.300 -0.035 0.000 1.092 317 D CA -0.300 53.673 54.000 -0.044 0.000 0.839 317 D CB 1.952 42.728 40.800 -0.039 0.000 1.264 317 D HN 0.349 nan 8.370 nan 0.000 0.511 318 T N 2.211 116.750 114.554 -0.025 0.000 2.942 318 T HA -0.102 4.424 4.350 0.294 0.000 0.265 318 T C 1.423 176.116 174.700 -0.013 0.000 1.062 318 T CA 1.114 63.204 62.100 -0.018 0.000 1.139 318 T CB 0.102 68.960 68.868 -0.016 0.000 0.883 318 T HN 0.514 nan 8.240 nan 0.000 0.468 319 E N -0.192 120.000 120.200 -0.013 0.000 2.150 319 E HA -0.126 4.401 4.350 0.294 0.000 0.193 319 E C 2.053 178.647 176.600 -0.011 0.000 0.985 319 E CA 0.908 57.301 56.400 -0.011 0.000 0.814 319 E CB -0.125 29.568 29.700 -0.011 0.000 0.752 319 E HN 0.368 nan 8.360 nan 0.000 0.466 320 M N 1.272 120.864 119.600 -0.013 0.000 2.117 320 M HA -0.157 4.499 4.480 0.294 0.000 0.262 320 M C 1.900 178.204 176.300 0.007 0.000 1.065 320 M CA 1.655 56.951 55.300 -0.007 0.000 1.114 320 M CB -0.178 32.414 32.600 -0.012 0.000 1.361 320 M HN 0.069 nan 8.290 nan 0.000 0.408 321 E N -0.789 119.413 120.200 0.004 0.000 2.153 321 E HA -0.254 4.272 4.350 0.294 0.000 0.194 321 E C 1.951 178.553 176.600 0.004 0.000 0.988 321 E CA 1.332 57.737 56.400 0.009 0.000 0.811 321 E CB -0.048 29.658 29.700 0.010 0.000 0.746 321 E HN 0.683 nan 8.360 nan 0.000 0.466 322 Q N 0.154 119.953 119.800 -0.001 0.000 2.050 322 Q HA -0.160 4.356 4.340 0.294 0.000 0.202 322 Q C 2.336 178.335 176.000 -0.000 0.000 0.980 322 Q CA 1.620 57.422 55.803 -0.003 0.000 0.840 322 Q CB -0.101 28.634 28.738 -0.006 0.000 0.898 322 Q HN 0.397 nan 8.270 nan 0.000 0.424 323 I N 0.592 121.163 120.570 0.002 0.000 2.208 323 I HA -0.299 4.048 4.170 0.294 0.000 0.245 323 I C 2.023 178.153 176.117 0.020 0.000 1.097 323 I CA 0.854 62.157 61.300 0.006 0.000 1.363 323 I CB -0.414 37.588 38.000 0.003 0.000 1.051 323 I HN 0.243 nan 8.210 nan 0.000 0.413 324 I N 0.357 120.943 120.570 0.027 0.000 2.163 324 I HA -0.188 4.159 4.170 0.294 0.000 0.240 324 I C 2.695 178.821 176.117 0.017 0.000 1.081 324 I CA 1.424 62.745 61.300 0.035 0.000 1.353 324 I CB -1.356 36.662 38.000 0.030 0.000 1.054 324 I HN 0.257 nan 8.210 nan 0.000 0.407 325 R N 0.733 121.234 120.500 0.001 0.000 2.083 325 R HA -0.166 4.351 4.340 0.294 0.000 0.237 325 R C 2.280 178.576 176.300 -0.007 0.000 1.137 325 R CA 1.151 57.245 56.100 -0.010 0.000 0.951 325 R CB -0.841 29.451 30.300 -0.014 0.000 0.851 325 R HN 0.359 nan 8.270 nan 0.000 0.434 326 R N 0.645 121.143 120.500 -0.003 0.000 2.193 326 R HA -0.051 4.466 4.340 0.294 0.000 0.229 326 R C 0.376 176.675 176.300 -0.001 0.000 1.110 326 R CA 0.668 56.765 56.100 -0.004 0.000 0.988 326 R CB 0.259 30.556 30.300 -0.005 0.000 0.871 326 R HN -0.037 nan 8.270 nan 0.000 0.458 332 K N -1.711 118.621 120.400 -0.113 0.000 10.779 332 K HA 0.372 4.869 4.320 0.294 0.000 1.188 332 K C -0.458 176.013 176.600 -0.216 0.000 1.876 332 K CA 1.470 57.670 56.287 -0.144 0.000 0.696 332 K CB -1.168 31.242 32.500 -0.150 0.000 1.285 332 K HN 2.608 nan 8.250 nan 0.000 0.448 333 S N 0.921 116.507 115.700 -0.189 0.000 3.177 333 S HA -0.139 4.507 4.470 0.294 0.000 0.853 333 S C 0.546 175.090 174.600 -0.095 0.000 1.035 333 S CA 0.730 58.820 58.200 -0.182 0.000 1.238 333 S CB -0.284 62.687 63.200 -0.381 0.000 0.919 333 S HN 0.580 nan 8.310 nan 0.000 0.291 334 N N 2.784 121.461 118.700 -0.038 0.000 2.409 334 N HA 0.098 5.015 4.740 0.294 0.000 0.179 334 N C 0.740 176.258 175.510 0.012 0.000 1.032 334 N CA 0.856 53.905 53.050 -0.002 0.000 0.898 334 N CB -0.224 38.270 38.487 0.012 0.000 0.971 334 N HN 0.690 nan 8.380 nan 0.000 0.441 335 I N 2.222 122.787 120.570 -0.008 0.000 2.533 335 I HA -0.033 4.314 4.170 0.294 0.000 0.284 335 I C 0.470 176.622 176.117 0.059 0.000 1.109 335 I CA -0.072 61.215 61.300 -0.022 0.000 1.412 335 I CB 0.532 38.415 38.000 -0.195 0.000 1.396 335 I HN -0.160 nan 8.210 nan 0.000 0.543 336 Q N 6.817 126.677 119.800 0.099 0.000 2.295 336 Q HA 0.362 4.878 4.340 0.294 0.000 0.259 336 Q C -0.636 175.382 176.000 0.031 0.000 0.976 336 Q CA -0.036 55.832 55.803 0.108 0.000 0.923 336 Q CB 1.784 30.607 28.738 0.141 0.000 1.185 336 Q HN 0.424 nan 8.270 nan 0.000 0.410 337 I N 5.130 125.675 120.570 -0.042 0.000 2.466 337 I HA 0.160 4.506 4.170 0.294 0.000 0.279 337 I C 1.018 177.101 176.117 -0.056 0.000 1.033 337 I CA -0.218 60.958 61.300 -0.207 0.000 1.123 337 I CB 0.913 38.467 38.000 -0.743 0.000 1.237 337 I HN 0.610 nan 8.210 nan 0.000 0.460 338 I N 3.086 123.648 120.570 -0.013 0.000 3.790 338 I HA 0.270 4.616 4.170 0.294 0.000 0.305 338 I C 0.598 176.731 176.117 0.027 0.000 1.253 338 I CA 0.178 61.490 61.300 0.020 0.000 1.355 338 I CB 0.304 38.320 38.000 0.027 0.000 1.137 338 I HN 0.517 nan 8.210 nan 0.000 0.435 339 N N 0.179 118.886 118.700 0.012 0.000 2.902 339 N HA 0.164 5.080 4.740 0.294 0.000 0.268 339 N C -0.649 174.854 175.510 -0.012 0.000 1.450 339 N CA -0.417 52.644 53.050 0.018 0.000 0.819 339 N CB 1.125 39.622 38.487 0.016 0.000 1.540 339 N HN -0.236 nan 8.380 nan 0.000 0.545 340 D N 0.138 120.538 120.400 -0.001 0.000 2.104 340 D HA -0.181 4.636 4.640 0.294 0.000 0.194 340 D C 1.631 177.904 176.300 -0.045 0.000 0.994 340 D CA 1.774 55.758 54.000 -0.026 0.000 0.830 340 D CB -0.080 40.725 40.800 0.009 0.000 0.959 340 D HN 0.545 nan 8.370 nan 0.000 0.452 341 Q N 0.787 120.578 119.800 -0.014 0.000 2.096 341 Q HA -0.148 4.369 4.340 0.294 0.000 0.204 341 Q C 1.255 177.227 176.000 -0.046 0.000 0.982 341 Q CA 1.570 57.368 55.803 -0.009 0.000 0.850 341 Q CB -0.326 28.426 28.738 0.023 0.000 0.901 341 Q HN 0.219 nan 8.270 nan 0.000 0.422 342 D N -0.958 119.416 120.400 -0.043 0.000 2.144 342 D HA -0.125 4.691 4.640 0.294 0.000 0.199 342 D C 1.912 178.138 176.300 -0.124 0.000 0.984 342 D CA 1.207 55.184 54.000 -0.038 0.000 0.834 342 D CB -0.223 40.557 40.800 -0.033 0.000 0.955 342 D HN 0.156 nan 8.370 nan 0.000 0.465 343 V N 1.665 121.442 119.914 -0.228 0.000 2.255 343 V HA -0.248 4.048 4.120 0.294 0.000 0.247 343 V C 2.520 178.497 176.094 -0.196 0.000 1.051 343 V CA 1.115 63.212 62.300 -0.339 0.000 1.018 343 V CB -0.308 31.246 31.823 -0.448 0.000 0.641 343 V HN 0.168 nan 8.190 nan 0.000 0.445 344 I N 0.787 121.258 120.570 -0.166 0.000 2.163 344 I HA -0.226 4.121 4.170 0.294 0.000 0.243 344 I C 2.340 178.357 176.117 -0.166 0.000 1.085 344 I CA 1.758 62.946 61.300 -0.185 0.000 1.347 344 I CB -1.616 36.254 38.000 -0.216 0.000 1.044 344 I HN 0.416 nan 8.210 nan 0.000 0.408 345 N N 0.615 119.184 118.700 -0.219 0.000 2.104 345 N HA -0.226 4.690 4.740 0.294 0.000 0.190 345 N C 1.856 177.371 175.510 0.008 0.000 1.024 345 N CA 1.110 53.868 53.050 -0.486 0.000 0.853 345 N CB -0.806 37.326 38.487 -0.591 0.000 1.008 345 N HN 0.278 nan 8.380 nan 0.000 0.424 346 F N 1.011 120.881 119.950 -0.135 0.000 2.161 346 F HA -0.052 4.652 4.527 0.295 0.000 0.300 346 F C 2.255 177.973 175.800 -0.137 0.000 1.089 346 F CA 1.223 59.020 58.000 -0.337 0.000 1.282 346 F CB -0.036 38.648 39.000 -0.527 0.000 1.010 346 F HN -0.028 nan 8.300 nan 0.000 0.485 347 M N -1.357 118.248 119.600 0.008 0.000 2.216 347 M HA -0.106 4.551 4.480 0.294 0.000 0.264 347 M C 1.746 178.192 176.300 0.244 0.000 1.080 347 M CA 1.003 56.324 55.300 0.034 0.000 1.153 347 M CB -0.247 32.356 32.600 0.005 0.000 1.356 347 M HN 0.101 nan 8.290 nan 0.000 0.432 348 L N -1.330 120.057 121.223 0.272 0.000 2.202 348 L HA -0.049 4.468 4.340 0.294 0.000 0.205 348 L C 2.159 179.370 176.870 0.568 0.000 1.083 348 L CA 1.556 56.672 54.840 0.459 0.000 0.790 348 L CB -1.282 40.992 42.059 0.357 0.000 0.942 348 L HN 0.205 nan 8.230 nan 0.000 0.452 349 Y N 0.490 120.962 120.300 0.287 0.000 2.128 349 Y HA -0.122 4.605 4.550 0.294 0.000 0.284 349 Y C -0.191 175.827 175.900 0.198 0.000 1.154 349 Y CA 0.661 58.893 58.100 0.219 0.000 1.149 349 Y CB -2.432 36.181 38.460 0.255 0.000 0.976 349 Y HN 0.255 nan 8.280 nan 0.000 0.505 350 P HA -0.049 nan 4.420 nan 0.000 0.223 350 P C 1.476 178.890 177.300 0.191 0.000 1.151 350 P CA 1.774 65.017 63.100 0.238 0.000 0.787 350 P CB -0.076 31.683 31.700 0.098 0.000 0.788 351 T N -0.741 113.966 114.554 0.254 0.000 2.812 351 T HA -0.068 4.458 4.350 0.294 0.000 0.264 351 T C 1.869 176.677 174.700 0.181 0.000 1.042 351 T CA 1.051 63.298 62.100 0.245 0.000 1.140 351 T CB -1.011 68.085 68.868 0.381 0.000 0.870 351 T HN -0.119 nan 8.240 nan 0.000 0.445 352 V N 2.859 122.862 119.914 0.147 0.000 2.332 352 V HA -0.237 4.060 4.120 0.294 0.000 0.248 352 V C 2.534 178.720 176.094 0.154 0.000 1.055 352 V CA 1.744 64.001 62.300 -0.071 0.000 1.038 352 V CB -0.713 30.824 31.823 -0.476 0.000 0.651 352 V HN 0.604 nan 8.190 nan 0.000 0.450 353 N N 0.056 118.847 118.700 0.152 0.000 2.120 353 N HA -0.254 4.663 4.740 0.294 0.000 0.188 353 N C 1.990 177.617 175.510 0.195 0.000 1.024 353 N CA 1.780 54.944 53.050 0.189 0.000 0.852 353 N CB 0.051 38.618 38.487 0.134 0.000 1.003 353 N HN 0.565 nan 8.380 nan 0.000 0.424 354 E N 0.356 120.643 120.200 0.145 0.000 2.118 354 E HA -0.089 4.438 4.350 0.294 0.000 0.195 354 E C 1.840 178.488 176.600 0.080 0.000 0.992 354 E CA 1.634 58.097 56.400 0.106 0.000 0.804 354 E CB -0.884 28.872 29.700 0.094 0.000 0.741 354 E HN 0.458 nan 8.360 nan 0.000 0.458 355 G N -0.727 108.126 108.800 0.089 0.000 2.476 355 G HA2 -0.308 3.829 3.960 0.294 0.000 0.218 355 G HA3 -0.308 3.829 3.960 0.294 0.000 0.218 355 G C 1.345 176.201 174.900 -0.073 0.000 1.164 355 G CA 1.171 46.256 45.100 -0.024 0.000 0.768 355 G HN 0.390 nan 8.290 nan 0.000 0.560 356 Y N 0.121 120.499 120.300 0.130 0.000 2.242 356 Y HA -0.037 4.691 4.550 0.295 0.000 0.291 356 Y C 3.028 178.951 175.900 0.039 0.000 1.137 356 Y CA 1.306 59.458 58.100 0.086 0.000 1.181 356 Y CB -0.070 38.442 38.460 0.087 0.000 0.989 356 Y HN 0.042 nan 8.280 nan 0.000 0.527 357 R N -0.003 120.598 120.500 0.168 0.000 2.083 357 R HA -0.181 4.335 4.340 0.294 0.000 0.237 357 R C 2.213 178.538 176.300 0.042 0.000 1.137 357 R CA 1.959 58.114 56.100 0.093 0.000 0.951 357 R CB -1.207 29.140 30.300 0.078 0.000 0.851 357 R HN 0.366 nan 8.270 nan 0.000 0.434 358 C N -0.372 118.932 119.300 0.006 0.000 2.429 358 C HA -0.026 4.610 4.460 0.294 0.000 0.277 358 C C 2.528 177.488 174.990 -0.052 0.000 1.262 358 C CA 0.556 59.550 59.018 -0.040 0.000 1.733 358 C CB -0.971 26.715 27.740 -0.090 0.000 2.010 358 C HN 0.486 nan 8.230 nan 0.000 0.483 359 I N 1.739 122.273 120.570 -0.060 0.000 2.099 359 I HA -0.279 4.068 4.170 0.294 0.000 0.239 359 I C 2.742 178.863 176.117 0.007 0.000 1.066 359 I CA 2.375 63.649 61.300 -0.045 0.000 1.324 359 I CB -0.749 37.223 38.000 -0.047 0.000 1.037 359 I HN 0.519 nan 8.210 nan 0.000 0.401 360 E N 1.236 121.464 120.200 0.047 0.000 2.265 360 E HA -0.237 4.290 4.350 0.294 0.000 0.196 360 E C 1.517 178.128 176.600 0.018 0.000 0.996 360 E CA 1.201 57.628 56.400 0.044 0.000 0.832 360 E CB -0.348 29.389 29.700 0.063 0.000 0.756 360 E HN 0.582 nan 8.360 nan 0.000 0.491 361 E N 0.148 120.352 120.200 0.006 0.000 2.502 361 E HA 0.072 4.598 4.350 0.294 0.000 0.194 361 E C 0.946 177.531 176.600 -0.024 0.000 1.062 361 E CA 0.253 56.647 56.400 -0.009 0.000 0.867 361 E CB 0.287 29.980 29.700 -0.012 0.000 0.888 361 E HN 0.539 nan 8.360 nan 0.000 0.510 362 G N 0.752 109.537 108.800 -0.024 0.000 2.184 362 G HA2 -0.336 3.800 3.960 0.294 0.000 0.264 362 G HA3 -0.336 3.800 3.960 0.294 0.000 0.264 362 G C 1.121 175.990 174.900 -0.051 0.000 0.975 362 G CA 0.504 45.585 45.100 -0.032 0.000 0.642 362 G HN 0.249 nan 8.290 nan 0.000 0.536 363 V N -0.370 119.506 119.914 -0.063 0.000 2.407 363 V HA 0.248 4.545 4.120 0.294 0.000 0.248 363 V C 1.429 177.470 176.094 -0.088 0.000 1.055 363 V CA 2.159 64.410 62.300 -0.082 0.000 1.049 363 V CB -0.166 31.609 31.823 -0.080 0.000 0.662 363 V HN 0.653 nan 8.190 nan 0.000 0.455 364 I N -0.733 119.780 120.570 -0.094 0.000 2.827 364 I HA 0.419 4.765 4.170 0.294 0.000 0.298 364 I C 0.103 176.164 176.117 -0.094 0.000 1.235 364 I CA -0.452 60.781 61.300 -0.111 0.000 1.021 364 I CB 2.271 40.163 38.000 -0.180 0.000 1.259 364 I HN 0.143 nan 8.210 nan 0.000 0.427 365 S N 4.979 120.634 115.700 -0.074 0.000 2.603 365 S HA 0.132 4.779 4.470 0.294 0.000 0.268 365 S C 0.905 175.447 174.600 -0.097 0.000 1.317 365 S CA -0.161 58.006 58.200 -0.055 0.000 1.012 365 S CB 1.153 64.343 63.200 -0.017 0.000 0.926 365 S HN 0.846 nan 8.310 nan 0.000 0.539 366 N N 1.156 119.815 118.700 -0.069 0.000 2.120 366 N HA -0.178 4.739 4.740 0.294 0.000 0.188 366 N C 1.202 176.640 175.510 -0.120 0.000 1.024 366 N CA 1.865 54.858 53.050 -0.095 0.000 0.852 366 N CB -0.390 38.096 38.487 -0.001 0.000 1.003 366 N HN 0.742 nan 8.380 nan 0.000 0.424 367 E N 0.370 120.536 120.200 -0.057 0.000 2.072 367 E HA -0.017 4.510 4.350 0.294 0.000 0.191 367 E C 2.217 178.784 176.600 -0.055 0.000 0.985 367 E CA 0.922 57.302 56.400 -0.034 0.000 0.801 367 E CB -0.345 29.360 29.700 0.007 0.000 0.750 367 E HN 0.238 nan 8.360 nan 0.000 0.452 368 S N 0.412 116.074 115.700 -0.063 0.000 2.345 368 S HA -0.116 4.530 4.470 0.294 0.000 0.220 368 S C 1.813 176.320 174.600 -0.156 0.000 1.031 368 S CA 0.862 59.024 58.200 -0.063 0.000 0.996 368 S CB -0.364 62.807 63.200 -0.047 0.000 0.882 368 S HN 0.170 nan 8.310 nan 0.000 0.445 369 L N 2.028 123.091 121.223 -0.266 0.000 2.013 369 L HA -0.096 4.421 4.340 0.294 0.000 0.212 369 L C 1.921 178.441 176.870 -0.583 0.000 1.073 369 L CA 1.718 56.289 54.840 -0.449 0.000 0.753 369 L CB -0.587 41.134 42.059 -0.564 0.000 0.890 369 L HN 0.329 nan 8.230 nan 0.000 0.432 370 I N -0.818 119.421 120.570 -0.553 0.000 2.202 370 I HA -0.249 4.098 4.170 0.294 0.000 0.242 370 I C 2.074 178.127 176.117 -0.106 0.000 1.091 370 I CA 1.231 62.204 61.300 -0.545 0.000 1.368 370 I CB -0.609 37.193 38.000 -0.332 0.000 1.058 370 I HN 0.266 nan 8.210 nan 0.000 0.410 371 D N 1.204 121.611 120.400 0.012 0.000 2.104 371 D HA -0.159 4.657 4.640 0.294 0.000 0.194 371 D C 2.240 178.587 176.300 0.077 0.000 0.994 371 D CA 1.389 55.464 54.000 0.126 0.000 0.830 371 D CB -0.260 40.592 40.800 0.086 0.000 0.959 371 D HN 0.304 nan 8.370 nan 0.000 0.452 372 I N 0.554 121.105 120.570 -0.031 0.000 2.151 372 I HA -0.288 4.059 4.170 0.294 0.000 0.243 372 I C 2.273 178.363 176.117 -0.045 0.000 1.080 372 I CA 0.923 62.203 61.300 -0.034 0.000 1.339 372 I CB -0.119 37.865 38.000 -0.026 0.000 1.039 372 I HN 0.008 nan 8.210 nan 0.000 0.409 373 M N -0.712 118.789 119.600 -0.164 0.000 2.254 373 M HA -0.118 4.539 4.480 0.294 0.000 0.265 373 M C 2.286 178.612 176.300 0.043 0.000 1.066 373 M CA 1.655 56.873 55.300 -0.136 0.000 1.123 373 M CB -1.246 31.159 32.600 -0.325 0.000 1.388 373 M HN 0.113 nan 8.290 nan 0.000 0.425 374 F N 0.821 120.847 119.950 0.128 0.000 2.102 374 F HA -0.119 4.584 4.527 0.293 0.000 0.298 374 F C 2.399 178.261 175.800 0.103 0.000 1.105 374 F CA 1.143 59.239 58.000 0.161 0.000 1.239 374 F CB -0.945 38.147 39.000 0.154 0.000 0.991 374 F HN 0.028 nan 8.300 nan 0.000 0.474 375 I N -0.378 120.328 120.570 0.227 0.000 2.226 375 I HA -0.316 4.031 4.170 0.294 0.000 0.245 375 I C 2.252 178.415 176.117 0.076 0.000 1.100 375 I CA 1.244 62.608 61.300 0.106 0.000 1.374 375 I CB -0.503 37.515 38.000 0.030 0.000 1.057 375 I HN 0.096 nan 8.210 nan 0.000 0.413 376 L N 0.151 121.420 121.223 0.077 0.000 2.191 376 L HA -0.112 4.404 4.340 0.294 0.000 0.212 376 L C 1.839 178.823 176.870 0.190 0.000 1.103 376 L CA 1.166 56.064 54.840 0.096 0.000 0.769 376 L CB -0.651 41.480 42.059 0.119 0.000 0.908 376 L HN 0.579 nan 8.230 nan 0.000 0.438 377 G N -1.249 107.686 108.800 0.224 0.000 2.195 377 G HA2 -0.371 3.766 3.960 0.294 0.000 0.246 377 G HA3 -0.371 3.766 3.960 0.294 0.000 0.246 377 G C 0.760 175.795 174.900 0.225 0.000 0.984 377 G CA 0.299 45.519 45.100 0.199 0.000 0.633 377 G HN 0.324 nan 8.290 nan 0.000 0.525 378 F N 1.750 121.836 119.950 0.227 0.000 2.161 378 F HA 0.286 4.990 4.527 0.296 0.000 0.300 378 F C 1.946 177.918 175.800 0.287 0.000 1.089 378 F CA 3.121 61.336 58.000 0.357 0.000 1.282 378 F CB 0.045 39.283 39.000 0.397 0.000 1.010 378 F HN 1.371 nan 8.300 nan 0.000 0.485 379 G N -0.594 108.454 108.800 0.414 0.000 2.728 379 G HA2 -0.260 3.876 3.960 0.294 0.000 0.294 379 G HA3 -0.260 3.876 3.960 0.294 0.000 0.294 379 G C -1.232 173.818 174.900 0.249 0.000 1.342 379 G CA -0.236 44.999 45.100 0.226 0.000 0.866 379 G HN 0.522 nan 8.290 nan 0.000 0.534 380 W N -0.351 120.752 121.300 -0.327 0.000 3.363 380 W HA 0.424 5.263 4.660 0.298 0.000 0.306 380 W C -2.265 174.197 176.519 -0.096 0.000 1.253 380 W CA -1.256 55.892 57.345 -0.328 0.000 1.195 380 W CB 1.915 31.021 29.460 -0.589 0.000 1.366 380 W HN 0.439 nan 8.180 nan 0.000 0.551 381 P HA 0.078 nan 4.420 nan 0.000 0.226 381 P C 0.106 177.389 177.300 -0.027 0.000 1.153 381 P CA 1.479 64.350 63.100 -0.382 0.000 0.777 381 P CB 0.720 32.008 31.700 -0.687 0.000 0.794 382 I N -1.395 119.283 120.570 0.180 0.000 2.686 382 I HA 0.302 4.648 4.170 0.294 0.000 0.295 382 I C 0.006 176.509 176.117 0.644 0.000 1.114 382 I CA -0.968 60.558 61.300 0.377 0.000 1.038 382 I CB 2.371 40.557 38.000 0.310 0.000 1.238 382 I HN 0.025 nan 8.210 nan 0.000 0.420 383 H N 1.153 120.412 119.070 0.315 0.000 3.048 383 H HA 0.387 5.119 4.556 0.294 0.000 0.296 383 H C 0.677 176.087 175.328 0.136 0.000 1.508 383 H CA -0.194 56.021 56.048 0.279 0.000 1.250 383 H CB 1.145 30.962 29.762 0.092 0.000 1.896 383 H HN 0.400 nan 8.280 nan 0.000 0.604 384 S N -0.935 114.673 115.700 -0.154 0.000 2.419 384 S HA -0.078 4.568 4.470 0.294 0.000 0.233 384 S C 1.898 176.283 174.600 -0.357 0.000 1.016 384 S CA 0.764 58.850 58.200 -0.190 0.000 0.974 384 S CB -0.819 62.319 63.200 -0.105 0.000 0.786 384 S HN 0.795 nan 8.310 nan 0.000 0.492 385 G N 0.322 108.604 108.800 -0.864 0.000 2.985 385 G HA2 0.509 4.645 3.960 0.294 0.000 0.209 385 G HA3 0.509 4.645 3.960 0.294 0.000 0.209 385 G C 0.752 175.466 174.900 -0.311 0.000 1.165 385 G CA 0.133 44.877 45.100 -0.593 0.000 0.776 385 G HN 1.163 nan 8.290 nan 0.000 0.541 386 G N 0.003 108.659 108.800 -0.239 0.000 2.295 386 G HA2 0.008 4.144 3.960 0.294 0.000 0.195 386 G HA3 0.008 4.144 3.960 0.294 0.000 0.195 386 G C -2.924 172.084 174.900 0.180 0.000 1.269 386 G CA -0.431 44.676 45.100 0.011 0.000 1.170 386 G HN 0.191 nan 8.290 nan 0.000 0.511 387 P HA 0.475 nan 4.420 nan 0.000 0.269 387 P C -0.509 176.888 177.300 0.163 0.000 1.209 387 P CA 0.334 63.513 63.100 0.131 0.000 0.776 387 P CB 1.230 32.968 31.700 0.064 0.000 0.876 388 M N 2.238 121.914 119.600 0.126 0.000 2.464 388 M HA 0.360 5.017 4.480 0.294 0.000 0.308 388 M C -0.219 176.129 176.300 0.081 0.000 1.127 388 M CA -1.133 54.190 55.300 0.037 0.000 0.913 388 M CB 2.046 34.687 32.600 0.068 0.000 1.689 388 M HN 0.154 nan 8.290 nan 0.000 0.445 389 R N 2.899 123.424 120.500 0.043 0.000 2.480 389 R HA 0.154 4.670 4.340 0.294 0.000 0.303 389 R C -1.720 174.689 176.300 0.181 0.000 0.985 389 R CA 0.539 56.688 56.100 0.081 0.000 1.051 389 R CB 0.057 30.369 30.300 0.021 0.000 0.935 389 R HN 0.707 nan 8.270 nan 0.000 0.410 390 F N 6.051 126.024 119.950 0.038 0.000 2.810 390 F HA 0.307 5.011 4.527 0.294 0.000 0.373 390 F C 0.462 176.383 175.800 0.203 0.000 1.174 390 F CA 0.719 58.776 58.000 0.096 0.000 1.141 390 F CB 0.800 39.824 39.000 0.040 0.000 1.420 390 F HN 0.883 nan 8.300 nan 0.000 0.518 391 G N 4.803 113.589 108.800 -0.023 0.000 2.583 391 G HA2 -0.313 3.823 3.960 0.294 0.000 0.292 391 G HA3 -0.313 3.823 3.960 0.294 0.000 0.292 391 G C 0.297 175.261 174.900 0.108 0.000 1.203 391 G CA 0.108 45.295 45.100 0.144 0.000 0.987 391 G HN 0.506 nan 8.290 nan 0.000 0.554 392 K N 1.771 122.264 120.400 0.154 0.000 3.041 392 K HA 0.388 4.885 4.320 0.294 0.000 0.243 392 K C 0.406 177.091 176.600 0.141 0.000 1.167 392 K CA 0.685 57.041 56.287 0.115 0.000 1.235 392 K CB 0.181 32.740 32.500 0.097 0.000 1.205 392 K HN 0.545 nan 8.250 nan 0.000 0.448 393 T N 0.564 115.217 114.554 0.166 0.000 2.762 393 T HA 0.295 4.822 4.350 0.294 0.000 0.301 393 T C -2.027 172.747 174.700 0.122 0.000 1.299 393 T CA -0.712 61.474 62.100 0.144 0.000 1.005 393 T CB 1.798 70.773 68.868 0.177 0.000 1.377 393 T HN 0.415 nan 8.240 nan 0.000 0.504 394 E N 0.653 120.894 120.200 0.069 0.000 2.321 394 E HA 0.593 5.120 4.350 0.294 0.000 0.278 394 E C 0.096 176.699 176.600 0.006 0.000 0.902 394 E CA -0.441 55.991 56.400 0.054 0.000 0.758 394 E CB 1.320 31.049 29.700 0.049 0.000 1.213 394 E HN 1.178 nan 8.360 nan 0.000 0.426 395 G N 1.457 110.251 108.800 -0.009 0.000 2.693 395 G HA2 -0.260 3.877 3.960 0.294 0.000 0.226 395 G HA3 -0.260 3.877 3.960 0.294 0.000 0.226 395 G C 0.131 174.945 174.900 -0.142 0.000 1.354 395 G CA -0.055 45.015 45.100 -0.050 0.000 0.873 395 G HN 0.591 nan 8.290 nan 0.000 0.562 396 L N -0.435 120.693 121.223 -0.159 0.000 2.731 396 L HA 0.239 4.755 4.340 0.294 0.000 0.240 396 L C 2.122 178.862 176.870 -0.216 0.000 1.120 396 L CA 0.708 55.403 54.840 -0.242 0.000 0.913 396 L CB 0.261 42.164 42.059 -0.259 0.000 1.213 396 L HN 0.658 nan 8.230 nan 0.000 0.515 397 D N 0.942 121.253 120.400 -0.149 0.000 2.097 397 D HA -0.176 4.641 4.640 0.294 0.000 0.195 397 D C 2.086 178.311 176.300 -0.125 0.000 0.989 397 D CA 1.342 55.270 54.000 -0.120 0.000 0.827 397 D CB 0.386 41.139 40.800 -0.079 0.000 0.966 397 D HN -0.034 nan 8.370 nan 0.000 0.456 398 K N 0.182 120.511 120.400 -0.118 0.000 2.097 398 K HA -0.062 4.435 4.320 0.294 0.000 0.205 398 K C 2.410 178.918 176.600 -0.153 0.000 1.050 398 K CA 0.476 56.709 56.287 -0.090 0.000 0.938 398 K CB -0.329 32.160 32.500 -0.019 0.000 0.718 398 K HN 0.358 nan 8.250 nan 0.000 0.442 399 I N 1.429 121.794 120.570 -0.342 0.000 2.127 399 I HA -0.292 4.055 4.170 0.294 0.000 0.241 399 I C 2.573 178.518 176.117 -0.286 0.000 1.075 399 I CA 1.346 62.297 61.300 -0.582 0.000 1.334 399 I CB -0.502 37.020 38.000 -0.795 0.000 1.040 399 I HN 0.076 nan 8.210 nan 0.000 0.405 400 A N 0.908 123.591 122.820 -0.229 0.000 1.908 400 A HA -0.222 4.274 4.320 0.294 0.000 0.218 400 A C 2.077 179.592 177.584 -0.114 0.000 1.181 400 A CA 1.995 53.941 52.037 -0.152 0.000 0.627 400 A CB -0.684 18.229 19.000 -0.145 0.000 0.818 400 A HN 0.443 nan 8.150 nan 0.000 0.445 401 N N -1.055 117.574 118.700 -0.119 0.000 2.142 401 N HA -0.116 4.801 4.740 0.294 0.000 0.186 401 N C 1.644 177.076 175.510 -0.131 0.000 1.023 401 N CA 1.720 54.711 53.050 -0.098 0.000 0.852 401 N CB -0.376 38.059 38.487 -0.087 0.000 0.998 401 N HN 0.506 nan 8.380 nan 0.000 0.424 402 M N 0.722 120.194 119.600 -0.213 0.000 2.175 402 M HA 0.030 4.687 4.480 0.294 0.000 0.264 402 M C 1.762 177.661 176.300 -0.668 0.000 1.063 402 M CA 1.019 56.024 55.300 -0.491 0.000 1.119 402 M CB -0.107 32.165 32.600 -0.546 0.000 1.377 402 M HN 0.022 nan 8.290 nan 0.000 0.415 403 L N -1.068 119.984 121.223 -0.284 0.000 2.027 403 L HA -0.146 4.371 4.340 0.294 0.000 0.206 403 L C 2.416 179.317 176.870 0.052 0.000 1.074 403 L CA 1.207 56.045 54.840 -0.004 0.000 0.745 403 L CB -1.035 41.091 42.059 0.112 0.000 0.898 403 L HN 0.346 nan 8.230 nan 0.000 0.433 404 V N -2.939 116.981 119.914 0.010 0.000 2.343 404 V HA -0.344 3.953 4.120 0.294 0.000 0.247 404 V C 2.396 178.537 176.094 0.078 0.000 1.051 404 V CA 2.138 64.468 62.300 0.050 0.000 1.036 404 V CB -1.170 30.668 31.823 0.025 0.000 0.654 404 V HN 0.573 nan 8.190 nan 0.000 0.451 405 H N -1.481 117.539 119.070 -0.083 0.000 2.387 405 H HA -0.183 4.549 4.556 0.294 0.000 0.299 405 H C 2.079 177.429 175.328 0.037 0.000 1.090 405 H CA 2.083 58.093 56.048 -0.063 0.000 1.332 405 H CB -0.090 29.588 29.762 -0.140 0.000 1.386 405 H HN 0.559 nan 8.280 nan 0.000 0.516 406 W N 0.786 121.910 121.300 -0.293 0.000 2.402 406 W HA -0.041 4.795 4.660 0.294 0.000 0.286 406 W C 2.885 179.193 176.519 -0.351 0.000 1.221 406 W CA 0.848 57.887 57.345 -0.509 0.000 1.257 406 W CB -1.148 27.855 29.460 -0.762 0.000 1.120 406 W HN 0.191 nan 8.180 nan 0.000 0.551 407 S N -0.312 115.456 115.700 0.114 0.000 2.402 407 S HA -0.126 4.521 4.470 0.294 0.000 0.229 407 S C 2.087 176.757 174.600 0.117 0.000 1.021 407 S CA 1.642 59.948 58.200 0.177 0.000 0.974 407 S CB -0.184 63.127 63.200 0.185 0.000 0.800 407 S HN 0.072 nan 8.310 nan 0.000 0.484 408 S N 1.503 117.258 115.700 0.091 0.000 2.348 408 S HA 0.015 4.662 4.470 0.294 0.000 0.221 408 S C 1.668 176.312 174.600 0.074 0.000 1.033 408 S CA 1.402 59.657 58.200 0.092 0.000 1.010 408 S CB -0.419 62.861 63.200 0.134 0.000 0.891 408 S HN 0.497 nan 8.310 nan 0.000 0.442 409 L N 0.212 121.459 121.223 0.041 0.000 2.376 409 L HA 0.139 4.655 4.340 0.294 0.000 0.219 409 L C 0.900 177.795 176.870 0.042 0.000 1.133 409 L CA 0.730 55.587 54.840 0.030 0.000 0.816 409 L CB -0.084 41.968 42.059 -0.011 0.000 0.933 409 L HN 0.196 nan 8.230 nan 0.000 0.449 410 E N -0.862 119.378 120.200 0.067 0.000 3.428 410 E HA 0.158 4.685 4.350 0.294 0.000 0.286 410 E C -2.112 174.596 176.600 0.180 0.000 1.204 410 E CA -1.072 55.403 56.400 0.125 0.000 1.015 410 E CB 0.675 30.473 29.700 0.164 0.000 1.370 410 E HN -0.098 nan 8.360 nan 0.000 0.391 411 P HA -0.058 nan 4.420 nan 0.000 0.234 411 P C 0.648 178.017 177.300 0.115 0.000 1.167 411 P CA 0.597 63.772 63.100 0.126 0.000 0.763 411 P CB 0.300 32.054 31.700 0.090 0.000 0.835 412 K N -0.259 120.208 120.400 0.111 0.000 2.243 412 K HA -0.020 4.476 4.320 0.294 0.000 0.201 412 K C 0.738 177.388 176.600 0.084 0.000 1.051 412 K CA 0.442 56.781 56.287 0.087 0.000 0.970 412 K CB 0.005 32.549 32.500 0.073 0.000 0.755 412 K HN 0.106 nan 8.250 nan 0.000 0.465 413 E N 1.543 121.814 120.200 0.118 0.000 2.129 413 E HA -0.012 4.515 4.350 0.294 0.000 0.283 413 E C 0.686 177.282 176.600 -0.008 0.000 1.080 413 E CA -0.149 56.276 56.400 0.042 0.000 0.867 413 E CB 0.876 30.597 29.700 0.036 0.000 1.056 413 E HN 0.125 nan 8.360 nan 0.000 0.404 414 S N 3.722 119.402 115.700 -0.033 0.000 2.419 414 S HA -0.228 4.418 4.470 0.294 0.000 0.233 414 S C 1.980 176.534 174.600 -0.075 0.000 1.016 414 S CA 0.737 58.925 58.200 -0.021 0.000 0.974 414 S CB -0.329 62.868 63.200 -0.005 0.000 0.786 414 S HN 0.552 nan 8.310 nan 0.000 0.492 415 A N 0.559 123.236 122.820 -0.238 0.000 2.084 415 A HA -0.041 4.455 4.320 0.294 0.000 0.221 415 A C 1.631 179.068 177.584 -0.246 0.000 1.161 415 A CA 1.329 53.169 52.037 -0.328 0.000 0.653 415 A CB -0.832 17.820 19.000 -0.581 0.000 0.802 415 A HN 0.705 nan 8.150 nan 0.000 0.457 416 Y N -0.692 119.665 120.300 0.095 0.000 2.449 416 Y HA 0.324 5.051 4.550 0.295 0.000 0.254 416 Y C 0.584 176.550 175.900 0.110 0.000 1.140 416 Y CA -1.338 56.849 58.100 0.145 0.000 1.272 416 Y CB 0.040 38.614 38.460 0.189 0.000 1.114 416 Y HN 0.090 nan 8.280 nan 0.000 0.525 417 I N 2.145 122.822 120.570 0.178 0.000 2.483 417 I HA 0.021 4.367 4.170 0.294 0.000 0.291 417 I C 0.159 176.334 176.117 0.096 0.000 1.112 417 I CA -0.260 61.114 61.300 0.122 0.000 1.350 417 I CB -0.169 37.881 38.000 0.083 0.000 1.419 417 I HN -0.213 nan 8.210 nan 0.000 0.523 418 V N 6.449 126.413 119.914 0.084 0.000 2.599 418 V HA 0.086 4.383 4.120 0.294 0.000 0.300 418 V C 1.086 177.200 176.094 0.033 0.000 1.034 418 V CA -0.438 61.891 62.300 0.048 0.000 1.115 418 V CB 0.839 32.671 31.823 0.015 0.000 0.934 418 V HN 0.875 nan 8.190 nan 0.000 0.485 419 A N 3.614 126.454 122.820 0.033 0.000 2.388 419 A HA 0.270 4.766 4.320 0.294 0.000 0.257 419 A C 1.115 178.698 177.584 -0.001 0.000 1.095 419 A CA -0.466 51.593 52.037 0.038 0.000 0.791 419 A CB 0.111 19.165 19.000 0.090 0.000 1.029 419 A HN 0.893 nan 8.150 nan 0.000 0.489 420 D N 2.140 122.546 120.400 0.009 0.000 2.158 420 D HA -0.173 4.643 4.640 0.294 0.000 0.197 420 D C 2.118 178.406 176.300 -0.020 0.000 0.995 420 D CA 1.997 55.994 54.000 -0.006 0.000 0.846 420 D CB -0.244 40.560 40.800 0.007 0.000 0.941 420 D HN 0.672 nan 8.370 nan 0.000 0.456 421 A N 0.560 123.392 122.820 0.019 0.000 2.015 421 A HA -0.088 4.409 4.320 0.294 0.000 0.219 421 A C 2.254 179.742 177.584 -0.159 0.000 1.163 421 A CA 0.671 52.734 52.037 0.044 0.000 0.646 421 A CB -0.594 18.528 19.000 0.204 0.000 0.806 421 A HN 0.266 nan 8.150 nan 0.000 0.448 422 L N -0.755 120.279 121.223 -0.315 0.000 2.023 422 L HA -0.160 4.357 4.340 0.294 0.000 0.205 422 L C 2.464 179.092 176.870 -0.402 0.000 1.073 422 L CA 1.861 56.270 54.840 -0.720 0.000 0.745 422 L CB -0.318 41.446 42.059 -0.491 0.000 0.900 422 L HN 0.293 nan 8.230 nan 0.000 0.435 423 K N -0.786 119.485 120.400 -0.215 0.000 2.059 423 K HA -0.218 4.279 4.320 0.294 0.000 0.212 423 K C 1.906 178.434 176.600 -0.120 0.000 1.050 423 K CA 2.334 58.538 56.287 -0.138 0.000 0.927 423 K CB -0.507 31.945 32.500 -0.080 0.000 0.714 423 K HN 0.358 nan 8.250 nan 0.000 0.447 424 T N 0.589 115.082 114.554 -0.102 0.000 2.622 424 T HA -0.202 4.324 4.350 0.294 0.000 0.266 424 T C 1.945 176.604 174.700 -0.068 0.000 1.047 424 T CA 1.644 63.706 62.100 -0.063 0.000 1.159 424 T CB -0.385 68.468 68.868 -0.026 0.000 0.863 424 T HN 0.400 nan 8.240 nan 0.000 0.422 425 A N 1.571 124.327 122.820 -0.107 0.000 1.972 425 A HA -0.041 4.456 4.320 0.294 0.000 0.219 425 A C 1.464 178.996 177.584 -0.087 0.000 1.169 425 A CA 0.847 52.843 52.037 -0.067 0.000 0.635 425 A CB -0.676 18.294 19.000 -0.049 0.000 0.810 425 A HN 0.484 nan 8.150 nan 0.000 0.446 426 N N 0.000 118.612 118.700 -0.146 0.000 1.763 426 N HA 0.000 4.917 4.740 0.294 0.000 0.220 426 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 426 N CB 0.000 38.400 38.487 -0.146 0.000 1.341 426 N HN 0.000 nan 8.380 nan 0.000 0.667