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 1fzi_1_F DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAQLN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VH 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.841 176.870 -0.048 0.000 1.165 4 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 4 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 5 G N 0.100 108.863 108.800 -0.061 0.000 2.653 5 G HA2 0.458 4.418 3.960 -0.000 0.000 0.265 5 G HA3 0.458 4.418 3.960 -0.000 0.000 0.265 5 G C 1.066 175.881 174.900 -0.141 0.000 1.237 5 G CA -0.251 44.797 45.100 -0.085 0.000 0.946 5 G HN 0.541 nan 8.290 nan 0.000 0.522 6 I N -1.078 119.370 120.570 -0.203 0.000 2.286 6 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 6 I C 2.070 177.907 176.117 -0.468 0.000 1.104 6 I CA 1.144 62.230 61.300 -0.355 0.000 1.397 6 I CB -0.098 37.604 38.000 -0.497 0.000 1.072 6 I HN 0.531 nan 8.210 nan 0.000 0.417 7 H N -0.770 118.197 119.070 -0.173 0.000 2.622 7 H HA 0.209 4.765 4.556 -0.000 0.000 0.269 7 H C 0.195 175.304 175.328 -0.364 0.000 0.977 7 H CA 0.155 56.045 56.048 -0.264 0.000 1.179 7 H CB 0.445 30.103 29.762 -0.173 0.000 1.458 7 H HN 0.197 nan 8.280 nan 0.000 0.531 8 S N 0.923 116.511 115.700 -0.187 0.000 2.566 8 S HA 0.524 4.994 4.470 -0.000 0.000 0.273 8 S C -1.111 173.401 174.600 -0.147 0.000 1.157 8 S CA -1.016 57.060 58.200 -0.206 0.000 0.938 8 S CB 2.161 65.291 63.200 -0.115 0.000 1.087 8 S HN 0.501 nan 8.310 nan 0.000 0.474 9 N N 0.524 119.141 118.700 -0.138 0.000 3.116 9 N HA 0.388 5.128 4.740 -0.000 0.000 0.244 9 N C -0.507 174.983 175.510 -0.033 0.000 1.485 9 N CA -0.806 52.199 53.050 -0.075 0.000 0.884 9 N CB -0.174 38.267 38.487 -0.077 0.000 1.415 9 N HN 0.240 nan 8.380 nan 0.000 0.524 10 D N -0.527 119.871 120.400 -0.003 0.000 2.116 10 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 10 D C 1.667 178.006 176.300 0.066 0.000 0.998 10 D CA 2.546 56.561 54.000 0.025 0.000 0.836 10 D CB -0.547 40.268 40.800 0.025 0.000 0.951 10 D HN 0.781 nan 8.370 nan 0.000 0.449 11 T N -0.416 114.189 114.554 0.086 0.000 2.821 11 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 11 T C 1.969 176.835 174.700 0.278 0.000 1.046 11 T CA 0.941 63.155 62.100 0.189 0.000 1.139 11 T CB 0.028 69.015 68.868 0.197 0.000 0.871 11 T HN 0.047 nan 8.240 nan 0.000 0.454 12 R N 0.668 121.256 120.500 0.145 0.000 2.096 12 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 12 R C 2.343 178.790 176.300 0.245 0.000 1.127 12 R CA 1.684 57.887 56.100 0.171 0.000 0.968 12 R CB -0.335 29.825 30.300 -0.234 0.000 0.861 12 R HN 0.455 nan 8.270 nan 0.000 0.440 13 D N 0.570 121.047 120.400 0.128 0.000 2.097 13 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 13 D C 1.834 178.211 176.300 0.128 0.000 0.989 13 D CA 1.579 55.649 54.000 0.116 0.000 0.827 13 D CB -0.298 40.536 40.800 0.057 0.000 0.966 13 D HN 0.215 nan 8.370 nan 0.000 0.456 14 A N 0.010 122.899 122.820 0.116 0.000 1.908 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 14 A C 2.158 179.737 177.584 -0.008 0.000 1.181 14 A CA 1.349 53.402 52.037 0.025 0.000 0.627 14 A CB -1.196 17.801 19.000 -0.005 0.000 0.818 14 A HN 0.308 nan 8.150 nan 0.000 0.445 15 W N -0.462 120.892 121.300 0.090 0.000 2.418 15 W HA -0.079 4.581 4.660 -0.000 0.000 0.292 15 W C 2.462 179.018 176.519 0.063 0.000 1.213 15 W CA 1.718 59.114 57.345 0.086 0.000 1.283 15 W CB -0.429 29.096 29.460 0.109 0.000 1.119 15 W HN 0.252 nan 8.180 nan 0.000 0.542 16 V N 0.377 120.472 119.914 0.301 0.000 2.626 16 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 16 V C 1.862 178.012 176.094 0.094 0.000 1.067 16 V CA 2.587 64.997 62.300 0.183 0.000 1.081 16 V CB -0.780 31.162 31.823 0.199 0.000 0.686 16 V HN 0.244 nan 8.190 nan 0.000 0.468 17 N N 1.824 120.564 118.700 0.068 0.000 2.106 17 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 17 N C 1.872 177.370 175.510 -0.019 0.000 1.029 17 N CA 2.388 55.446 53.050 0.014 0.000 0.848 17 N CB -0.428 38.056 38.487 -0.006 0.000 1.007 17 N HN 0.732 nan 8.380 nan 0.000 0.423 18 K N 0.274 120.636 120.400 -0.063 0.000 2.097 18 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 18 K C 2.067 178.650 176.600 -0.028 0.000 1.049 18 K CA 1.300 57.524 56.287 -0.105 0.000 0.933 18 K CB -0.517 31.809 32.500 -0.290 0.000 0.717 18 K HN 0.283 nan 8.250 nan 0.000 0.442 19 I N 2.125 122.715 120.570 0.033 0.000 2.286 19 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 19 I C 2.637 178.756 176.117 0.003 0.000 1.115 19 I CA 1.059 62.381 61.300 0.037 0.000 1.392 19 I CB -0.437 37.588 38.000 0.042 0.000 1.065 19 I HN 0.227 nan 8.210 nan 0.000 0.418 20 A N 0.076 122.898 122.820 0.003 0.000 2.125 20 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 20 A C 2.158 179.735 177.584 -0.011 0.000 1.156 20 A CA 1.328 53.362 52.037 -0.005 0.000 0.671 20 A CB -0.432 18.568 19.000 0.001 0.000 0.794 20 A HN 0.530 nan 8.150 nan 0.000 0.459 21 Q N -0.672 119.120 119.800 -0.013 0.000 2.424 21 Q HA 0.234 4.574 4.340 -0.000 0.000 0.204 21 Q C -0.225 175.768 176.000 -0.012 0.000 0.933 21 Q CA -0.169 55.625 55.803 -0.015 0.000 0.929 21 Q CB 0.025 28.750 28.738 -0.022 0.000 1.037 21 Q HN 0.583 nan 8.270 nan 0.000 0.511 22 L N 3.011 124.228 121.223 -0.011 0.000 2.462 22 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 22 L C 0.487 177.347 176.870 -0.016 0.000 1.166 22 L CA -0.182 54.652 54.840 -0.010 0.000 0.880 22 L CB 0.187 42.240 42.059 -0.011 0.000 1.142 22 L HN 0.282 nan 8.230 nan 0.000 0.473 23 N N 0.036 118.729 118.700 -0.012 0.000 2.194 23 N HA 0.050 4.790 4.740 -0.000 0.000 0.231 23 N C -0.150 175.352 175.510 -0.014 0.000 1.247 23 N CA -0.280 52.761 53.050 -0.014 0.000 0.884 23 N CB 0.722 39.204 38.487 -0.009 0.000 1.146 23 N HN 0.584 nan 8.380 nan 0.000 0.516 24 T N -3.378 111.166 114.554 -0.015 0.000 2.916 24 T HA 0.339 4.689 4.350 -0.000 0.000 0.305 24 T C 0.581 175.260 174.700 -0.036 0.000 1.119 24 T CA -0.919 61.173 62.100 -0.014 0.000 1.008 24 T CB 1.496 70.367 68.868 0.006 0.000 1.129 24 T HN -0.059 nan 8.240 nan 0.000 0.480 25 L N 0.672 121.864 121.223 -0.053 0.000 2.012 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 25 L C 2.568 179.373 176.870 -0.109 0.000 1.073 25 L CA 2.383 57.157 54.840 -0.110 0.000 0.748 25 L CB -0.389 41.590 42.059 -0.134 0.000 0.891 25 L HN 0.988 nan 8.230 nan 0.000 0.431 26 E N 0.441 120.622 120.200 -0.031 0.000 2.077 26 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 26 E C 2.143 178.772 176.600 0.047 0.000 0.989 26 E CA 1.691 58.106 56.400 0.025 0.000 0.800 26 E CB 0.001 29.758 29.700 0.095 0.000 0.746 26 E HN 0.337 nan 8.360 nan 0.000 0.452 27 K N -0.466 119.953 120.400 0.031 0.000 2.097 27 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 27 K C 2.090 178.706 176.600 0.027 0.000 1.050 27 K CA 0.905 57.218 56.287 0.043 0.000 0.938 27 K CB -0.112 32.407 32.500 0.031 0.000 0.718 27 K HN 0.184 nan 8.250 nan 0.000 0.442 28 A N 1.471 124.278 122.820 -0.022 0.000 1.873 28 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 28 A C 2.363 179.905 177.584 -0.069 0.000 1.186 28 A CA 1.790 53.800 52.037 -0.045 0.000 0.616 28 A CB -0.691 18.259 19.000 -0.083 0.000 0.823 28 A HN 0.315 nan 8.150 nan 0.000 0.442 29 A N -0.431 122.291 122.820 -0.163 0.000 1.933 29 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 29 A C 1.975 179.574 177.584 0.026 0.000 1.175 29 A CA 2.175 54.022 52.037 -0.317 0.000 0.628 29 A CB -0.449 18.003 19.000 -0.913 0.000 0.814 29 A HN 0.528 nan 8.150 nan 0.000 0.444 30 E N -0.274 120.048 120.200 0.205 0.000 2.047 30 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 30 E C 1.999 178.720 176.600 0.201 0.000 0.987 30 E CA 1.676 58.268 56.400 0.320 0.000 0.799 30 E CB -0.391 29.449 29.700 0.234 0.000 0.752 30 E HN 0.576 nan 8.360 nan 0.000 0.449 31 M N -0.433 119.258 119.600 0.152 0.000 2.117 31 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 31 M C 1.969 178.394 176.300 0.209 0.000 1.065 31 M CA 1.306 56.717 55.300 0.186 0.000 1.114 31 M CB -0.097 32.603 32.600 0.167 0.000 1.361 31 M HN 0.332 nan 8.290 nan 0.000 0.408 32 L N 0.672 121.966 121.223 0.118 0.000 2.056 32 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 32 L C 2.301 179.261 176.870 0.150 0.000 1.078 32 L CA 2.002 56.892 54.840 0.083 0.000 0.749 32 L CB -0.823 41.215 42.059 -0.034 0.000 0.901 32 L HN 0.313 nan 8.230 nan 0.000 0.433 33 K N -1.094 119.398 120.400 0.152 0.000 2.057 33 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 33 K C 2.247 178.911 176.600 0.107 0.000 1.050 33 K CA 1.584 57.947 56.287 0.127 0.000 0.935 33 K CB -0.136 32.472 32.500 0.180 0.000 0.715 33 K HN 0.336 nan 8.250 nan 0.000 0.439 34 Q N 0.278 120.159 119.800 0.136 0.000 2.084 34 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 34 Q C 1.758 177.823 176.000 0.109 0.000 0.978 34 Q CA 1.650 57.514 55.803 0.101 0.000 0.844 34 Q CB -0.475 28.340 28.738 0.128 0.000 0.898 34 Q HN 0.390 nan 8.270 nan 0.000 0.426 35 F N 0.462 120.455 119.950 0.072 0.000 2.126 35 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 35 F C 2.022 177.833 175.800 0.019 0.000 1.096 35 F CA 1.739 59.799 58.000 0.100 0.000 1.255 35 F CB -0.030 39.008 39.000 0.064 0.000 0.997 35 F HN 0.034 nan 8.300 nan 0.000 0.479 36 R N -0.809 119.791 120.500 0.168 0.000 2.096 36 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 36 R C 2.127 178.375 176.300 -0.086 0.000 1.127 36 R CA 1.635 57.763 56.100 0.047 0.000 0.968 36 R CB -0.291 30.055 30.300 0.078 0.000 0.861 36 R HN 0.282 nan 8.270 nan 0.000 0.440 37 M N 0.467 120.017 119.600 -0.083 0.000 2.200 37 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 37 M C 1.184 177.349 176.300 -0.225 0.000 1.066 37 M CA 1.504 56.740 55.300 -0.106 0.000 1.127 37 M CB -0.575 31.983 32.600 -0.070 0.000 1.379 37 M HN 0.014 nan 8.290 nan 0.000 0.420 38 D N -0.798 119.377 120.400 -0.375 0.000 2.194 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 38 D C 1.192 176.937 176.300 -0.925 0.000 0.964 38 D CA 1.224 54.819 54.000 -0.674 0.000 0.846 38 D CB -0.058 40.183 40.800 -0.931 0.000 0.962 38 D HN 0.553 nan 8.370 nan 0.000 0.490 39 H N -1.771 116.949 119.070 -0.583 0.000 3.058 39 H HA 0.208 4.764 4.556 -0.000 0.000 0.266 39 H C 0.118 174.876 175.328 -0.951 0.000 1.135 39 H CA -0.030 55.545 56.048 -0.788 0.000 1.174 39 H CB 0.872 29.989 29.762 -1.074 0.000 1.581 39 H HN -0.044 nan 8.280 nan 0.000 0.553 40 T N -0.586 113.638 114.554 -0.551 0.000 2.908 40 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 40 T C 0.075 174.588 174.700 -0.311 0.000 1.034 40 T CA -0.042 61.767 62.100 -0.485 0.000 1.010 40 T CB 2.534 71.317 68.868 -0.141 0.000 1.068 40 T HN 0.498 nan 8.240 nan 0.000 0.481 41 T N -0.138 114.272 114.554 -0.239 0.000 0.541 41 T HA -0.076 4.274 4.350 -0.000 0.000 0.774 41 T C -2.349 172.229 174.700 -0.204 0.000 0.992 41 T CA 0.051 62.032 62.100 -0.198 0.000 4.077 41 T CB -2.169 66.566 68.868 -0.222 0.000 2.303 41 T HN 0.547 nan 8.240 nan 0.000 0.398 42 P HA 0.193 nan 4.420 nan 0.000 0.230 42 P C 0.949 178.359 177.300 0.183 0.000 1.158 42 P CA 0.614 63.717 63.100 0.005 0.000 0.769 42 P CB -0.114 31.551 31.700 -0.058 0.000 0.807 43 F N -0.154 119.792 119.950 -0.006 0.000 2.693 43 F HA 0.143 4.670 4.527 -0.000 0.000 0.303 43 F C 1.467 177.215 175.800 -0.087 0.000 1.097 43 F CA -0.969 57.022 58.000 -0.014 0.000 1.330 43 F CB -0.986 38.014 39.000 0.000 0.000 1.067 43 F HN -0.080 nan 8.300 nan 0.000 0.565 44 R N 0.512 120.989 120.500 -0.039 0.000 2.697 44 R HA -0.070 4.270 4.340 -0.000 0.000 0.265 44 R C 0.487 176.695 176.300 -0.153 0.000 1.009 44 R CA 0.355 56.328 56.100 -0.213 0.000 1.099 44 R CB -0.063 29.945 30.300 -0.487 0.000 0.965 44 R HN 0.254 nan 8.270 nan 0.000 0.428 45 N N -0.480 118.104 118.700 -0.193 0.000 2.381 45 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 45 N C 0.035 175.483 175.510 -0.103 0.000 1.025 45 N CA 1.100 54.070 53.050 -0.133 0.000 0.888 45 N CB 0.166 38.558 38.487 -0.159 0.000 0.965 45 N HN 0.642 nan 8.380 nan 0.000 0.438 46 S N -1.542 114.056 115.700 -0.170 0.000 2.537 46 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 46 S C -1.169 173.369 174.600 -0.102 0.000 1.142 46 S CA -0.698 57.470 58.200 -0.053 0.000 0.870 46 S CB 0.597 63.786 63.200 -0.017 0.000 1.112 46 S HN 0.123 nan 8.310 nan 0.000 0.466 47 Y N 2.066 122.368 120.300 0.005 0.000 2.524 47 Y HA 0.217 4.767 4.550 -0.000 0.000 0.266 47 Y C 2.106 178.032 175.900 0.043 0.000 1.180 47 Y CA 0.244 58.350 58.100 0.011 0.000 1.244 47 Y CB 0.345 38.812 38.460 0.012 0.000 1.125 47 Y HN 0.861 nan 8.280 nan 0.000 0.524 48 E N 0.245 120.542 120.200 0.162 0.000 2.160 48 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 48 E C 0.873 177.537 176.600 0.107 0.000 0.991 48 E CA 1.388 57.870 56.400 0.136 0.000 0.810 48 E CB -0.355 29.427 29.700 0.137 0.000 0.742 48 E HN 0.472 nan 8.360 nan 0.000 0.466 49 L N 1.224 122.485 121.223 0.063 0.000 2.872 49 L HA 0.142 4.481 4.340 -0.000 0.000 0.245 49 L C 1.238 178.193 176.870 0.142 0.000 1.211 49 L CA -0.264 54.584 54.840 0.013 0.000 1.013 49 L CB 0.119 42.016 42.059 -0.270 0.000 1.326 49 L HN 0.021 nan 8.230 nan 0.000 0.525 50 D N 1.311 121.819 120.400 0.181 0.000 2.149 50 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 50 D C 1.701 178.153 176.300 0.253 0.000 1.001 50 D CA 1.575 55.751 54.000 0.294 0.000 0.849 50 D CB 0.295 41.272 40.800 0.295 0.000 0.939 50 D HN 0.188 nan 8.370 nan 0.000 0.449 51 N N -0.203 118.576 118.700 0.132 0.000 2.446 51 N HA -0.033 4.707 4.740 -0.000 0.000 0.179 51 N C 0.374 175.885 175.510 0.000 0.000 1.054 51 N CA 0.666 53.744 53.050 0.047 0.000 0.905 51 N CB 0.317 38.812 38.487 0.015 0.000 0.973 51 N HN 0.362 nan 8.380 nan 0.000 0.448 52 D N -1.257 119.165 120.400 0.036 0.000 2.500 52 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 52 D C 1.499 177.835 176.300 0.061 0.000 1.140 52 D CA -0.123 53.890 54.000 0.023 0.000 0.830 52 D CB 0.198 41.013 40.800 0.026 0.000 1.055 52 D HN 0.333 nan 8.370 nan 0.000 0.512 53 Y N 1.372 121.686 120.300 0.024 0.000 2.224 53 Y HA -0.087 4.463 4.550 -0.000 0.000 0.289 53 Y C 2.003 177.994 175.900 0.150 0.000 1.146 53 Y CA 0.946 59.099 58.100 0.090 0.000 1.182 53 Y CB -0.844 37.593 38.460 -0.039 0.000 0.983 53 Y HN -0.159 nan 8.280 nan 0.000 0.524 54 L N -1.116 119.650 121.223 -0.761 0.000 2.042 54 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 54 L C 2.494 179.299 176.870 -0.109 0.000 1.076 54 L CA 2.091 56.638 54.840 -0.488 0.000 0.749 54 L CB -0.727 41.040 42.059 -0.487 0.000 0.893 54 L HN 0.516 nan 8.230 nan 0.000 0.432 55 W N 0.683 121.861 121.300 -0.203 0.000 2.409 55 W HA -0.101 4.559 4.660 -0.000 0.000 0.299 55 W C 2.301 178.730 176.519 -0.150 0.000 1.203 55 W CA 1.091 58.357 57.345 -0.131 0.000 1.298 55 W CB -0.004 29.405 29.460 -0.085 0.000 1.127 55 W HN -0.055 nan 8.180 nan 0.000 0.528 56 I N 0.621 121.258 120.570 0.112 0.000 2.226 56 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 56 I C 2.474 178.260 176.117 -0.552 0.000 1.100 56 I CA 2.039 63.222 61.300 -0.195 0.000 1.374 56 I CB -0.785 37.037 38.000 -0.296 0.000 1.057 56 I HN 0.110 nan 8.210 nan 0.000 0.413 57 E N 1.417 121.343 120.200 -0.456 0.000 2.070 57 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 57 E C 2.270 178.660 176.600 -0.349 0.000 1.004 57 E CA 1.617 57.762 56.400 -0.425 0.000 0.805 57 E CB -0.089 29.608 29.700 -0.006 0.000 0.744 57 E HN 0.489 nan 8.360 nan 0.000 0.451 58 A N 1.251 123.875 122.820 -0.327 0.000 1.940 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 58 A C 2.087 179.432 177.584 -0.399 0.000 1.176 58 A CA 1.629 53.464 52.037 -0.337 0.000 0.631 58 A CB -0.401 18.382 19.000 -0.362 0.000 0.814 58 A HN 0.103 nan 8.150 nan 0.000 0.446 59 K N -0.880 119.198 120.400 -0.537 0.000 2.097 59 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 59 K C 1.832 178.251 176.600 -0.301 0.000 1.050 59 K CA 0.778 56.784 56.287 -0.468 0.000 0.938 59 K CB -0.606 31.552 32.500 -0.569 0.000 0.718 59 K HN 0.408 nan 8.250 nan 0.000 0.442 60 L N 2.113 123.145 121.223 -0.317 0.000 2.056 60 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 60 L C 1.919 178.668 176.870 -0.201 0.000 1.078 60 L CA 1.682 56.378 54.840 -0.240 0.000 0.749 60 L CB -0.646 41.211 42.059 -0.337 0.000 0.901 60 L HN 0.193 nan 8.230 nan 0.000 0.433 61 E N -0.662 119.406 120.200 -0.219 0.000 2.085 61 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 61 E C 1.947 178.451 176.600 -0.161 0.000 0.994 61 E CA 1.435 57.725 56.400 -0.182 0.000 0.801 61 E CB -0.082 29.511 29.700 -0.178 0.000 0.743 61 E HN 0.591 nan 8.360 nan 0.000 0.453 62 E N 0.761 120.859 120.200 -0.171 0.000 2.085 62 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 62 E C 2.024 178.553 176.600 -0.119 0.000 0.994 62 E CA 1.071 57.386 56.400 -0.141 0.000 0.801 62 E CB -0.001 29.606 29.700 -0.156 0.000 0.743 62 E HN -0.055 nan 8.360 nan 0.000 0.453 63 K N 0.768 121.093 120.400 -0.124 0.000 2.026 63 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 63 K C 1.951 178.484 176.600 -0.112 0.000 1.048 63 K CA 0.950 57.176 56.287 -0.103 0.000 0.929 63 K CB -0.447 31.998 32.500 -0.091 0.000 0.713 63 K HN -0.046 nan 8.250 nan 0.000 0.439 64 V N 0.959 120.793 119.914 -0.134 0.000 2.287 64 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 64 V C 2.318 178.316 176.094 -0.159 0.000 1.053 64 V CA 2.031 64.232 62.300 -0.165 0.000 1.027 64 V CB -0.996 30.710 31.823 -0.196 0.000 0.646 64 V HN 0.478 nan 8.190 nan 0.000 0.447 65 A N -0.104 122.641 122.820 -0.124 0.000 1.859 65 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 65 A C 2.417 179.975 177.584 -0.044 0.000 1.198 65 A CA 2.444 54.442 52.037 -0.066 0.000 0.629 65 A CB -0.964 18.009 19.000 -0.046 0.000 0.830 65 A HN 0.314 nan 8.150 nan 0.000 0.446 66 V N 0.097 119.971 119.914 -0.066 0.000 2.282 66 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 66 V C 2.603 178.652 176.094 -0.074 0.000 1.057 66 V CA 2.173 64.433 62.300 -0.066 0.000 1.032 66 V CB -0.771 31.012 31.823 -0.067 0.000 0.645 66 V HN 0.568 nan 8.190 nan 0.000 0.447 67 L N -0.505 120.662 121.223 -0.094 0.000 2.093 67 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 67 L C 2.559 179.339 176.870 -0.151 0.000 1.085 67 L CA 1.776 56.553 54.840 -0.105 0.000 0.755 67 L CB -0.570 41.422 42.059 -0.111 0.000 0.904 67 L HN 0.317 nan 8.230 nan 0.000 0.435 68 K N 0.456 120.734 120.400 -0.204 0.000 2.057 68 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 68 K C 2.158 178.678 176.600 -0.133 0.000 1.050 68 K CA 1.261 57.326 56.287 -0.370 0.000 0.935 68 K CB -0.075 32.169 32.500 -0.426 0.000 0.715 68 K HN 0.247 nan 8.250 nan 0.000 0.439 69 A N 1.389 124.229 122.820 0.034 0.000 1.972 69 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 69 A C 2.013 179.567 177.584 -0.051 0.000 1.169 69 A CA 1.274 53.280 52.037 -0.052 0.000 0.635 69 A CB -0.368 18.507 19.000 -0.209 0.000 0.810 69 A HN 0.303 nan 8.150 nan 0.000 0.446 70 R N -0.795 119.678 120.500 -0.044 0.000 2.075 70 R HA 0.051 4.390 4.340 -0.000 0.000 0.226 70 R C 2.498 178.817 176.300 0.032 0.000 1.114 70 R CA 1.061 57.149 56.100 -0.019 0.000 0.972 70 R CB -0.383 29.901 30.300 -0.028 0.000 0.869 70 R HN 0.492 nan 8.270 nan 0.000 0.437 71 A N 1.299 124.138 122.820 0.032 0.000 1.872 71 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 71 A C 0.525 178.316 177.584 0.344 0.000 1.187 71 A CA 0.761 52.878 52.037 0.134 0.000 0.614 71 A CB -0.189 18.860 19.000 0.082 0.000 0.826 71 A HN 0.036 nan 8.150 nan 0.000 0.442 72 F N 1.056 121.059 119.950 0.088 0.000 2.389 72 F HA 0.313 4.840 4.527 -0.000 0.000 0.337 72 F C 0.808 176.669 175.800 0.101 0.000 1.112 72 F CA -2.055 56.011 58.000 0.110 0.000 1.192 72 F CB 0.206 39.313 39.000 0.179 0.000 1.185 72 F HN 0.385 nan 8.300 nan 0.000 0.552 73 N N 0.965 119.804 118.700 0.233 0.000 2.347 73 N HA 0.041 4.781 4.740 -0.000 0.000 0.253 73 N C 0.539 176.161 175.510 0.186 0.000 1.274 73 N CA -0.290 52.848 53.050 0.147 0.000 0.941 73 N CB 0.200 38.735 38.487 0.080 0.000 1.200 73 N HN 0.590 nan 8.380 nan 0.000 0.514 74 E N -0.725 119.554 120.200 0.132 0.000 2.051 74 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 74 E C 1.604 178.320 176.600 0.192 0.000 0.991 74 E CA 1.376 57.865 56.400 0.149 0.000 0.799 74 E CB -0.218 29.533 29.700 0.086 0.000 0.748 74 E HN 0.377 nan 8.360 nan 0.000 0.449 75 V N 2.065 122.078 119.914 0.165 0.000 2.343 75 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 75 V C 1.673 177.903 176.094 0.227 0.000 1.051 75 V CA 1.949 64.381 62.300 0.221 0.000 1.036 75 V CB -0.425 31.508 31.823 0.184 0.000 0.654 75 V HN 0.175 nan 8.190 nan 0.000 0.451 76 D N -0.678 119.804 120.400 0.137 0.000 2.144 76 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 76 D C 1.844 178.266 176.300 0.204 0.000 0.978 76 D CA 1.019 55.031 54.000 0.021 0.000 0.833 76 D CB -0.288 40.331 40.800 -0.303 0.000 0.961 76 D HN 0.458 nan 8.370 nan 0.000 0.470 77 F N 1.662 121.757 119.950 0.241 0.000 2.171 77 F HA -0.126 4.401 4.527 0.000 0.000 0.300 77 F C 2.197 178.077 175.800 0.132 0.000 1.090 77 F CA 1.340 59.505 58.000 0.275 0.000 1.293 77 F CB 0.204 39.300 39.000 0.159 0.000 1.013 77 F HN -0.176 nan 8.300 nan 0.000 0.486 78 R N -1.471 119.098 120.500 0.115 0.000 2.093 78 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 78 R C 1.281 177.439 176.300 -0.237 0.000 1.101 78 R CA 1.567 57.585 56.100 -0.135 0.000 0.979 78 R CB -0.404 29.700 30.300 -0.327 0.000 0.877 78 R HN 0.435 nan 8.270 nan 0.000 0.441 79 H N -1.055 118.106 119.070 0.151 0.000 2.827 79 H HA 0.275 4.831 4.556 -0.000 0.000 0.269 79 H C -0.168 175.113 175.328 -0.080 0.000 1.031 79 H CA -0.069 56.023 56.048 0.073 0.000 1.202 79 H CB 0.780 30.582 29.762 0.066 0.000 1.511 79 H HN -0.172 nan 8.280 nan 0.000 0.517 80 K N 1.402 121.831 120.400 0.048 0.000 2.203 80 K HA 0.263 4.583 4.320 -0.000 0.000 0.251 80 K C 0.011 176.687 176.600 0.126 0.000 0.944 80 K CA -0.565 55.730 56.287 0.013 0.000 0.829 80 K CB 1.976 34.383 32.500 -0.154 0.000 1.125 80 K HN 0.117 nan 8.250 nan 0.000 0.430 81 T N -1.707 112.935 114.554 0.146 0.000 2.849 81 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 81 T C 1.351 176.201 174.700 0.250 0.000 1.004 81 T CA -0.271 61.941 62.100 0.188 0.000 1.021 81 T CB 1.319 70.358 68.868 0.285 0.000 1.013 81 T HN 0.579 nan 8.240 nan 0.000 0.527 82 A N 0.387 123.225 122.820 0.030 0.000 2.076 82 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 82 A C 1.675 179.198 177.584 -0.102 0.000 1.160 82 A CA 1.074 53.009 52.037 -0.170 0.000 0.653 82 A CB -1.136 17.578 19.000 -0.476 0.000 0.801 82 A HN 0.837 nan 8.150 nan 0.000 0.455 83 F N -1.190 118.839 119.950 0.132 0.000 2.797 83 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 83 F C 1.859 177.734 175.800 0.126 0.000 1.130 83 F CA 0.696 58.760 58.000 0.107 0.000 1.387 83 F CB 0.313 39.341 39.000 0.047 0.000 1.107 83 F HN 0.377 nan 8.300 nan 0.000 0.577 84 G N 0.373 109.348 108.800 0.291 0.000 2.175 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 84 G C 0.013 174.965 174.900 0.087 0.000 0.982 84 G CA -0.310 44.869 45.100 0.131 0.000 0.641 84 G HN 0.394 nan 8.290 nan 0.000 0.527 85 E N 0.525 120.815 120.200 0.149 0.000 2.373 85 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 85 E C -0.289 176.337 176.600 0.042 0.000 1.073 85 E CA -0.414 56.050 56.400 0.107 0.000 0.894 85 E CB 0.852 30.660 29.700 0.180 0.000 1.008 85 E HN 0.237 nan 8.360 nan 0.000 0.420 86 D N 0.668 121.065 120.400 -0.005 0.000 2.339 86 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 86 D C 0.541 176.767 176.300 -0.124 0.000 1.214 86 D CA 0.108 54.069 54.000 -0.065 0.000 0.877 86 D CB 0.990 41.750 40.800 -0.066 0.000 1.111 86 D HN 0.482 nan 8.370 nan 0.000 0.478 87 A N 4.960 127.641 122.820 -0.232 0.000 1.883 87 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 87 A C 2.007 179.308 177.584 -0.471 0.000 1.186 87 A CA 1.636 53.443 52.037 -0.383 0.000 0.624 87 A CB -0.503 18.123 19.000 -0.624 0.000 0.822 87 A HN 0.688 nan 8.150 nan 0.000 0.444 88 K N -0.222 119.813 120.400 -0.608 0.000 2.063 88 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 88 K C 2.217 178.759 176.600 -0.096 0.000 1.048 88 K CA 1.684 57.829 56.287 -0.237 0.000 0.928 88 K CB -0.179 32.296 32.500 -0.041 0.000 0.713 88 K HN 0.465 nan 8.250 nan 0.000 0.442 89 S N 0.193 115.830 115.700 -0.104 0.000 2.368 89 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 89 S C 1.939 176.498 174.600 -0.068 0.000 1.030 89 S CA 1.302 59.464 58.200 -0.063 0.000 0.999 89 S CB -0.141 63.030 63.200 -0.048 0.000 0.844 89 S HN 0.118 nan 8.310 nan 0.000 0.459 90 V N 2.351 122.207 119.914 -0.096 0.000 2.358 90 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 90 V C 2.203 178.227 176.094 -0.118 0.000 1.047 90 V CA 1.376 63.597 62.300 -0.132 0.000 1.035 90 V CB -0.697 30.963 31.823 -0.271 0.000 0.658 90 V HN 0.426 nan 8.190 nan 0.000 0.452 91 L N 0.058 121.235 121.223 -0.076 0.000 1.971 91 L HA -0.253 4.086 4.340 -0.000 0.000 0.215 91 L C 2.475 179.278 176.870 -0.112 0.000 1.072 91 L CA 2.415 57.220 54.840 -0.058 0.000 0.758 91 L CB -0.642 41.458 42.059 0.069 0.000 0.889 91 L HN 0.370 nan 8.230 nan 0.000 0.433 92 D N -0.140 120.223 120.400 -0.062 0.000 2.104 92 D HA -0.165 4.474 4.640 -0.000 0.000 0.194 92 D C 1.968 178.222 176.300 -0.077 0.000 0.994 92 D CA 1.553 55.515 54.000 -0.062 0.000 0.830 92 D CB -0.464 40.317 40.800 -0.031 0.000 0.959 92 D HN 0.562 nan 8.370 nan 0.000 0.452 93 G N -0.041 108.718 108.800 -0.069 0.000 2.408 93 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 93 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 93 G C 1.702 176.557 174.900 -0.075 0.000 1.150 93 G CA 1.376 46.442 45.100 -0.056 0.000 0.776 93 G HN 0.239 nan 8.290 nan 0.000 0.542 94 T N 0.860 115.343 114.554 -0.119 0.000 2.737 94 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 94 T C 2.531 177.102 174.700 -0.214 0.000 1.038 94 T CA 1.135 63.137 62.100 -0.164 0.000 1.144 94 T CB -0.275 68.426 68.868 -0.279 0.000 0.866 94 T HN 0.048 nan 8.240 nan 0.000 0.434 95 V N 1.753 121.518 119.914 -0.247 0.000 2.407 95 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 95 V C 2.867 178.881 176.094 -0.134 0.000 1.055 95 V CA 1.641 63.809 62.300 -0.219 0.000 1.049 95 V CB -1.145 30.558 31.823 -0.200 0.000 0.662 95 V HN 0.535 nan 8.190 nan 0.000 0.455 96 A N -0.534 122.226 122.820 -0.100 0.000 1.930 96 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 96 A C 2.312 179.865 177.584 -0.052 0.000 1.175 96 A CA 1.745 53.743 52.037 -0.064 0.000 0.627 96 A CB -0.365 18.606 19.000 -0.048 0.000 0.815 96 A HN 0.525 nan 8.150 nan 0.000 0.443 97 K N -1.445 118.923 120.400 -0.052 0.000 2.057 97 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 97 K C 2.079 178.660 176.600 -0.032 0.000 1.050 97 K CA 1.603 57.873 56.287 -0.029 0.000 0.935 97 K CB -0.273 32.219 32.500 -0.013 0.000 0.715 97 K HN 0.476 nan 8.250 nan 0.000 0.439 98 M N 1.922 121.484 119.600 -0.063 0.000 2.080 98 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 98 M C 1.130 177.401 176.300 -0.050 0.000 1.068 98 M CA 1.736 56.998 55.300 -0.064 0.000 1.109 98 M CB -0.339 32.186 32.600 -0.126 0.000 1.342 98 M HN -0.002 nan 8.290 nan 0.000 0.405 99 N N 0.203 118.868 118.700 -0.058 0.000 2.512 99 N HA 0.052 4.792 4.740 -0.000 0.000 0.183 99 N C 1.155 176.649 175.510 -0.026 0.000 1.073 99 N CA 1.186 54.210 53.050 -0.043 0.000 0.911 99 N CB -0.301 38.157 38.487 -0.049 0.000 0.964 99 N HN 0.560 nan 8.380 nan 0.000 0.447 100 A N -0.142 122.666 122.820 -0.020 0.000 2.308 100 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 100 A C 0.949 178.535 177.584 0.003 0.000 1.216 100 A CA -0.175 51.857 52.037 -0.008 0.000 0.864 100 A CB -0.001 18.995 19.000 -0.007 0.000 0.902 100 A HN 0.176 nan 8.150 nan 0.000 0.499 101 A N 0.657 123.479 122.820 0.003 0.000 2.546 101 A HA 0.352 4.672 4.320 -0.000 0.000 0.243 101 A C 0.964 178.561 177.584 0.022 0.000 1.063 101 A CA -0.053 51.995 52.037 0.019 0.000 0.757 101 A CB 0.301 19.312 19.000 0.019 0.000 0.991 101 A HN 0.208 nan 8.150 nan 0.000 0.503 102 K N 1.054 121.476 120.400 0.036 0.000 2.400 102 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 102 K C -0.306 176.325 176.600 0.051 0.000 1.033 102 K CA 1.084 57.394 56.287 0.038 0.000 1.021 102 K CB -0.094 32.431 32.500 0.041 0.000 0.808 102 K HN 0.985 nan 8.250 nan 0.000 0.505 103 D N -2.043 118.395 120.400 0.063 0.000 2.665 103 D HA 0.037 4.677 4.640 -0.000 0.000 0.287 103 D C 0.418 176.725 176.300 0.012 0.000 1.266 103 D CA -0.790 53.249 54.000 0.065 0.000 0.830 103 D CB 0.564 41.464 40.800 0.166 0.000 1.356 103 D HN -0.154 nan 8.370 nan 0.000 0.437 104 K N -0.464 119.867 120.400 -0.115 0.000 2.280 104 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 104 K C 0.760 177.185 176.600 -0.292 0.000 1.047 104 K CA 0.725 56.851 56.287 -0.268 0.000 0.942 104 K CB -0.264 31.968 32.500 -0.446 0.000 0.739 104 K HN 0.526 nan 8.250 nan 0.000 0.457 105 W N 2.272 123.597 121.300 0.042 0.000 2.409 105 W HA 0.029 4.689 4.660 -0.000 0.000 0.299 105 W C 2.078 178.635 176.519 0.064 0.000 1.203 105 W CA 0.677 58.054 57.345 0.053 0.000 1.298 105 W CB -0.077 29.402 29.460 0.032 0.000 1.127 105 W HN 0.107 nan 8.180 nan 0.000 0.528 106 E N 0.500 120.843 120.200 0.238 0.000 2.072 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 106 E C 2.366 179.040 176.600 0.125 0.000 0.985 106 E CA 1.242 57.736 56.400 0.156 0.000 0.801 106 E CB -0.503 29.264 29.700 0.112 0.000 0.750 106 E HN 0.226 nan 8.360 nan 0.000 0.452 107 A N 2.279 125.150 122.820 0.084 0.000 1.883 107 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 107 A C 2.154 179.803 177.584 0.107 0.000 1.186 107 A CA 2.023 54.097 52.037 0.062 0.000 0.624 107 A CB -0.748 18.259 19.000 0.012 0.000 0.822 107 A HN 0.444 nan 8.150 nan 0.000 0.444 108 E N 0.191 120.454 120.200 0.105 0.000 2.110 108 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 108 E C 1.803 178.556 176.600 0.255 0.000 0.988 108 E CA 1.452 57.940 56.400 0.146 0.000 0.804 108 E CB -0.353 29.415 29.700 0.112 0.000 0.745 108 E HN 0.637 nan 8.360 nan 0.000 0.458 109 K N 0.546 121.123 120.400 0.294 0.000 2.097 109 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 109 K C 2.264 179.026 176.600 0.270 0.000 1.049 109 K CA 1.581 58.069 56.287 0.334 0.000 0.933 109 K CB -0.177 32.451 32.500 0.213 0.000 0.717 109 K HN 0.229 nan 8.250 nan 0.000 0.442 110 I N 0.376 121.070 120.570 0.208 0.000 2.202 110 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 110 I C 2.678 178.946 176.117 0.251 0.000 1.091 110 I CA 1.146 62.556 61.300 0.183 0.000 1.368 110 I CB -0.356 37.701 38.000 0.095 0.000 1.058 110 I HN 0.252 nan 8.210 nan 0.000 0.410 111 H N 1.461 120.606 119.070 0.125 0.000 2.299 111 H HA -0.087 4.468 4.556 -0.000 0.000 0.302 111 H C 2.248 177.705 175.328 0.215 0.000 1.078 111 H CA 1.826 57.954 56.048 0.134 0.000 1.323 111 H CB -0.245 29.549 29.762 0.054 0.000 1.381 111 H HN 0.224 nan 8.280 nan 0.000 0.498 112 I N -0.138 120.613 120.570 0.302 0.000 2.163 112 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 112 I C 2.804 179.077 176.117 0.260 0.000 1.085 112 I CA 1.342 62.747 61.300 0.176 0.000 1.347 112 I CB -0.597 37.405 38.000 0.003 0.000 1.044 112 I HN 0.317 nan 8.210 nan 0.000 0.408 113 G N 0.456 109.444 108.800 0.313 0.000 2.418 113 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 113 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 113 G C 1.606 176.706 174.900 0.333 0.000 1.158 113 G CA 0.472 45.743 45.100 0.285 0.000 0.771 113 G HN 0.349 nan 8.290 nan 0.000 0.545 114 F N 1.758 121.872 119.950 0.274 0.000 2.126 114 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 114 F C 2.823 178.896 175.800 0.456 0.000 1.096 114 F CA 1.665 59.881 58.000 0.359 0.000 1.255 114 F CB -0.141 38.992 39.000 0.221 0.000 0.997 114 F HN 0.001 nan 8.300 nan 0.000 0.479 115 R N -0.009 120.730 120.500 0.399 0.000 2.073 115 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 115 R C 2.267 178.659 176.300 0.153 0.000 1.134 115 R CA 1.971 58.280 56.100 0.348 0.000 0.952 115 R CB -0.717 29.801 30.300 0.364 0.000 0.850 115 R HN 0.451 nan 8.270 nan 0.000 0.433 116 Q N -0.234 119.642 119.800 0.126 0.000 2.181 116 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 116 Q C 1.985 177.975 176.000 -0.016 0.000 0.980 116 Q CA 1.667 57.503 55.803 0.054 0.000 0.862 116 Q CB -0.026 28.748 28.738 0.060 0.000 0.905 116 Q HN 0.378 nan 8.270 nan 0.000 0.429 117 A N -0.859 121.926 122.820 -0.058 0.000 1.997 117 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 117 A C 0.983 178.237 177.584 -0.550 0.000 1.178 117 A CA 0.594 52.458 52.037 -0.289 0.000 0.698 117 A CB 0.026 18.815 19.000 -0.351 0.000 0.842 117 A HN 0.374 nan 8.150 nan 0.000 0.458 118 Y N -0.595 119.594 120.300 -0.184 0.000 2.500 118 Y HA 0.281 4.831 4.550 -0.000 0.000 0.246 118 Y C 0.745 176.378 175.900 -0.445 0.000 1.146 118 Y CA -0.579 57.367 58.100 -0.256 0.000 1.230 118 Y CB 0.346 38.569 38.460 -0.394 0.000 1.214 118 Y HN 0.048 nan 8.280 nan 0.000 0.526 119 K N 2.849 122.979 120.400 -0.450 0.000 2.530 119 K HA -0.025 4.295 4.320 -0.000 0.000 0.280 119 K C -2.576 173.639 176.600 -0.641 0.000 1.004 119 K CA -1.308 54.415 56.287 -0.941 0.000 1.071 119 K CB 0.306 32.544 32.500 -0.438 0.000 0.876 119 K HN -0.074 nan 8.250 nan 0.000 0.487 120 P HA -0.079 nan 4.420 nan 0.000 0.266 120 P C -2.217 174.922 177.300 -0.268 0.000 1.186 120 P CA -0.720 62.161 63.100 -0.364 0.000 0.767 120 P CB 0.223 31.755 31.700 -0.280 0.000 0.820 121 P HA 0.022 nan 4.420 nan 0.000 0.258 121 P C 0.703 177.863 177.300 -0.233 0.000 1.403 121 P CA 0.417 63.392 63.100 -0.208 0.000 0.826 121 P CB -0.048 31.546 31.700 -0.176 0.000 1.414 122 I N -0.262 120.175 120.570 -0.222 0.000 2.201 122 I HA 0.030 4.200 4.170 -0.000 0.000 0.233 122 I C 1.648 177.724 176.117 -0.068 0.000 1.067 122 I CA 0.766 61.960 61.300 -0.177 0.000 1.354 122 I CB -1.007 36.912 38.000 -0.134 0.000 1.108 122 I HN 0.120 nan 8.210 nan 0.000 0.411 123 M N 1.860 121.457 119.600 -0.006 0.000 2.249 123 M HA 0.299 4.779 4.480 -0.000 0.000 0.351 123 M C -2.357 173.958 176.300 0.026 0.000 1.180 123 M CA -1.400 53.958 55.300 0.096 0.000 1.127 123 M CB 1.506 34.253 32.600 0.246 0.000 1.546 123 M HN -0.216 nan 8.290 nan 0.000 0.461 124 P HA -0.072 nan 4.420 nan 0.000 0.267 124 P C 0.763 178.149 177.300 0.144 0.000 1.200 124 P CA -0.234 62.888 63.100 0.037 0.000 0.772 124 P CB 0.465 32.248 31.700 0.138 0.000 0.855 125 V N 1.227 121.187 119.914 0.077 0.000 2.332 125 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 125 V C 1.649 177.844 176.094 0.167 0.000 1.055 125 V CA 2.029 64.415 62.300 0.143 0.000 1.038 125 V CB -1.239 30.638 31.823 0.090 0.000 0.651 125 V HN 0.364 nan 8.190 nan 0.000 0.450 126 N N 0.165 118.906 118.700 0.068 0.000 2.069 126 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 126 N C 1.755 177.229 175.510 -0.059 0.000 1.031 126 N CA 2.517 55.537 53.050 -0.049 0.000 0.852 126 N CB -0.668 37.702 38.487 -0.195 0.000 1.018 126 N HN 0.745 nan 8.380 nan 0.000 0.423 127 Y N -0.449 119.923 120.300 0.121 0.000 2.220 127 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 127 Y C 2.223 178.251 175.900 0.214 0.000 1.129 127 Y CA 0.667 58.850 58.100 0.140 0.000 1.161 127 Y CB -0.493 38.051 38.460 0.140 0.000 0.997 127 Y HN -0.023 nan 8.280 nan 0.000 0.522 128 F N 0.403 120.516 119.950 0.270 0.000 2.102 128 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 128 F C 1.859 177.798 175.800 0.232 0.000 1.105 128 F CA 1.581 59.752 58.000 0.285 0.000 1.239 128 F CB -0.510 38.600 39.000 0.183 0.000 0.991 128 F HN -0.091 nan 8.300 nan 0.000 0.474 129 L N -0.315 121.030 121.223 0.203 0.000 2.217 129 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 129 L C 2.042 178.900 176.870 -0.020 0.000 1.107 129 L CA 1.249 56.120 54.840 0.051 0.000 0.783 129 L CB -0.766 41.360 42.059 0.112 0.000 0.919 129 L HN 0.136 nan 8.230 nan 0.000 0.442 130 D N 0.367 120.768 120.400 0.002 0.000 2.178 130 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 130 D C 2.092 178.339 176.300 -0.088 0.000 0.974 130 D CA 1.329 55.309 54.000 -0.034 0.000 0.841 130 D CB 0.092 40.880 40.800 -0.019 0.000 0.953 130 D HN 0.218 nan 8.370 nan 0.000 0.478 131 G N 0.383 109.118 108.800 -0.109 0.000 2.402 131 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 131 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 131 G C 1.600 176.288 174.900 -0.354 0.000 1.162 131 G CA 0.362 45.285 45.100 -0.294 0.000 0.777 131 G HN 0.190 nan 8.290 nan 0.000 0.539 132 E N 0.308 120.338 120.200 -0.283 0.000 2.085 132 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 132 E C 2.434 178.968 176.600 -0.110 0.000 0.994 132 E CA 0.657 56.950 56.400 -0.180 0.000 0.801 132 E CB -0.268 29.364 29.700 -0.113 0.000 0.743 132 E HN 0.475 nan 8.360 nan 0.000 0.453 133 R N 0.836 121.275 120.500 -0.102 0.000 2.080 133 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 133 R C 2.196 178.439 176.300 -0.096 0.000 1.137 133 R CA 1.818 57.875 56.100 -0.072 0.000 0.943 133 R CB -0.044 30.221 30.300 -0.059 0.000 0.846 133 R HN 0.215 nan 8.270 nan 0.000 0.431 134 Q N 0.108 119.823 119.800 -0.142 0.000 2.062 134 Q HA -0.061 4.279 4.340 -0.000 0.000 0.196 134 Q C 2.365 178.247 176.000 -0.197 0.000 0.967 134 Q CA 1.325 57.036 55.803 -0.154 0.000 0.832 134 Q CB -0.015 28.623 28.738 -0.167 0.000 0.899 134 Q HN 0.345 nan 8.270 nan 0.000 0.442 135 L N 0.067 121.095 121.223 -0.325 0.000 2.017 135 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 135 L C 2.440 179.184 176.870 -0.211 0.000 1.073 135 L CA 1.210 55.792 54.840 -0.431 0.000 0.745 135 L CB -0.840 40.648 42.059 -0.951 0.000 0.894 135 L HN 0.348 nan 8.230 nan 0.000 0.432 136 G N -0.825 107.928 108.800 -0.078 0.000 2.418 136 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 136 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 136 G C 1.569 176.487 174.900 0.031 0.000 1.158 136 G CA 1.293 46.468 45.100 0.125 0.000 0.771 136 G HN 0.278 nan 8.290 nan 0.000 0.545 137 T N 0.482 115.023 114.554 -0.021 0.000 2.635 137 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 137 T C 2.423 177.107 174.700 -0.028 0.000 1.040 137 T CA 1.678 63.761 62.100 -0.028 0.000 1.156 137 T CB -0.130 68.712 68.868 -0.043 0.000 0.863 137 T HN 0.308 nan 8.240 nan 0.000 0.430 138 R N 0.619 121.094 120.500 -0.041 0.000 2.092 138 R HA 0.037 4.376 4.340 -0.000 0.000 0.231 138 R C 2.226 178.514 176.300 -0.020 0.000 1.119 138 R CA 0.879 56.957 56.100 -0.037 0.000 0.970 138 R CB -0.851 29.418 30.300 -0.052 0.000 0.864 138 R HN 0.289 nan 8.270 nan 0.000 0.440 139 L N 0.221 121.447 121.223 0.005 0.000 2.012 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 139 L C 1.952 178.815 176.870 -0.012 0.000 1.073 139 L CA 1.968 56.819 54.840 0.019 0.000 0.748 139 L CB -0.425 41.695 42.059 0.103 0.000 0.891 139 L HN 0.319 nan 8.230 nan 0.000 0.431 140 M N -1.112 118.484 119.600 -0.006 0.000 2.132 140 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 140 M C 2.107 178.390 176.300 -0.028 0.000 1.065 140 M CA 1.731 57.018 55.300 -0.022 0.000 1.122 140 M CB -0.475 32.112 32.600 -0.023 0.000 1.365 140 M HN 0.294 nan 8.290 nan 0.000 0.411 141 E N 0.549 120.733 120.200 -0.026 0.000 2.118 141 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 141 E C 1.990 178.575 176.600 -0.026 0.000 0.992 141 E CA 1.147 57.532 56.400 -0.025 0.000 0.804 141 E CB -0.193 29.493 29.700 -0.023 0.000 0.741 141 E HN 0.501 nan 8.360 nan 0.000 0.458 142 L N 0.067 121.269 121.223 -0.035 0.000 2.095 142 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 142 L C 2.559 179.388 176.870 -0.069 0.000 1.080 142 L CA 0.887 55.698 54.840 -0.048 0.000 0.759 142 L CB -0.187 41.838 42.059 -0.058 0.000 0.914 142 L HN -0.004 nan 8.230 nan 0.000 0.439 143 R N -0.069 120.386 120.500 -0.074 0.000 2.092 143 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 143 R C 1.495 177.821 176.300 0.044 0.000 1.119 143 R CA 1.000 57.056 56.100 -0.074 0.000 0.970 143 R CB -0.198 30.065 30.300 -0.062 0.000 0.864 143 R HN 0.357 nan 8.270 nan 0.000 0.440 144 N N 0.698 119.418 118.700 0.033 0.000 2.398 144 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 144 N C -0.173 175.356 175.510 0.033 0.000 1.122 144 N CA 0.157 53.228 53.050 0.035 0.000 0.866 144 N CB 0.179 38.620 38.487 -0.077 0.000 0.970 144 N HN 0.053 nan 8.380 nan 0.000 0.462 145 L N 1.969 123.207 121.223 0.025 0.000 2.313 145 L HA 0.200 4.540 4.340 -0.000 0.000 0.282 145 L C -0.013 176.882 176.870 0.042 0.000 1.092 145 L CA 0.093 54.948 54.840 0.024 0.000 0.831 145 L CB 0.153 42.217 42.059 0.009 0.000 1.159 145 L HN 0.112 nan 8.230 nan 0.000 0.442 146 N N 3.673 122.411 118.700 0.063 0.000 2.725 146 N HA -0.342 4.398 4.740 -0.000 0.000 0.251 146 N C 0.653 176.205 175.510 0.070 0.000 1.031 146 N CA 1.276 54.373 53.050 0.080 0.000 0.720 146 N CB -1.571 36.949 38.487 0.056 0.000 0.930 146 N HN 0.815 nan 8.380 nan 0.000 0.543 147 Y N -0.209 120.013 120.300 -0.129 0.000 2.241 147 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 147 Y C 1.329 176.994 175.900 -0.392 0.000 1.166 147 Y CA 1.866 59.768 58.100 -0.330 0.000 1.203 147 Y CB -0.059 38.064 38.460 -0.562 0.000 0.977 147 Y HN 0.398 nan 8.280 nan 0.000 0.529 148 Y N -1.311 119.074 120.300 0.143 0.000 2.507 148 Y HA 0.121 4.671 4.550 -0.000 0.000 0.254 148 Y C 1.429 177.345 175.900 0.028 0.000 1.171 148 Y CA -0.346 57.793 58.100 0.065 0.000 1.238 148 Y CB 0.051 38.581 38.460 0.117 0.000 1.148 148 Y HN 0.035 nan 8.280 nan 0.000 0.525 149 D N 0.051 120.528 120.400 0.128 0.000 2.144 149 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 149 D C 0.552 176.888 176.300 0.061 0.000 0.978 149 D CA 1.154 55.209 54.000 0.091 0.000 0.833 149 D CB -0.223 40.619 40.800 0.070 0.000 0.961 149 D HN 0.067 nan 8.370 nan 0.000 0.470 150 T N 3.016 117.592 114.554 0.036 0.000 2.779 150 T HA 0.290 4.640 4.350 -0.000 0.000 0.296 150 T C -2.296 172.425 174.700 0.034 0.000 0.938 150 T CA -1.270 60.850 62.100 0.034 0.000 1.119 150 T CB 1.389 70.279 68.868 0.037 0.000 0.891 150 T HN -0.087 nan 8.240 nan 0.000 0.526 151 P HA 0.150 nan 4.420 nan 0.000 0.268 151 P C 1.041 178.358 177.300 0.028 0.000 1.208 151 P CA -0.337 62.784 63.100 0.034 0.000 0.777 151 P CB 0.555 32.270 31.700 0.025 0.000 0.875 152 L N 1.288 122.529 121.223 0.031 0.000 2.079 152 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 152 L C 1.939 178.820 176.870 0.019 0.000 1.081 152 L CA 1.771 56.627 54.840 0.027 0.000 0.752 152 L CB -0.668 41.411 42.059 0.033 0.000 0.896 152 L HN 0.436 nan 8.230 nan 0.000 0.433 153 E N -0.041 120.166 120.200 0.011 0.000 2.085 153 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 153 E C 2.032 178.632 176.600 0.000 0.000 0.994 153 E CA 1.370 57.770 56.400 -0.000 0.000 0.801 153 E CB -0.145 29.551 29.700 -0.007 0.000 0.743 153 E HN 0.460 nan 8.360 nan 0.000 0.453 154 E N 0.035 120.238 120.200 0.006 0.000 2.112 154 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 154 E C 1.883 178.492 176.600 0.014 0.000 0.979 154 E CA 0.307 56.709 56.400 0.004 0.000 0.814 154 E CB 0.046 29.752 29.700 0.010 0.000 0.762 154 E HN 0.163 nan 8.360 nan 0.000 0.460 155 L N 1.337 122.582 121.223 0.036 0.000 2.141 155 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 155 L C 2.103 179.011 176.870 0.064 0.000 1.094 155 L CA 1.557 56.441 54.840 0.073 0.000 0.763 155 L CB -0.211 41.882 42.059 0.056 0.000 0.908 155 L HN -0.011 nan 8.230 nan 0.000 0.437 156 R N -0.509 120.012 120.500 0.034 0.000 2.081 156 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 156 R C 2.256 178.557 176.300 0.001 0.000 1.131 156 R CA 1.641 57.757 56.100 0.027 0.000 0.960 156 R CB -0.285 30.025 30.300 0.017 0.000 0.856 156 R HN 0.362 nan 8.270 nan 0.000 0.436 157 K N 0.488 120.875 120.400 -0.022 0.000 2.103 157 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 157 K C 2.204 178.733 176.600 -0.117 0.000 1.052 157 K CA 1.200 57.453 56.287 -0.057 0.000 0.945 157 K CB 0.035 32.502 32.500 -0.055 0.000 0.722 157 K HN 0.253 nan 8.250 nan 0.000 0.443 158 Q N 0.284 119.998 119.800 -0.142 0.000 2.050 158 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 158 Q C 2.177 177.913 176.000 -0.441 0.000 0.980 158 Q CA 1.377 56.958 55.803 -0.369 0.000 0.840 158 Q CB -0.126 28.435 28.738 -0.295 0.000 0.898 158 Q HN 0.069 nan 8.270 nan 0.000 0.424 159 R N 0.097 120.537 120.500 -0.100 0.000 2.096 159 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 159 R C 1.002 177.299 176.300 -0.005 0.000 1.127 159 R CA 1.787 57.924 56.100 0.062 0.000 0.968 159 R CB -0.506 29.901 30.300 0.178 0.000 0.861 159 R HN 0.387 nan 8.270 nan 0.000 0.440 160 G N -0.481 108.295 108.800 -0.041 0.000 2.130 160 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 160 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 160 G C 0.089 174.987 174.900 -0.003 0.000 0.999 160 G CA 0.152 45.229 45.100 -0.039 0.000 0.686 160 G HN 0.640 nan 8.290 nan 0.000 0.515 161 V N -2.126 117.796 119.914 0.014 0.000 3.051 161 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 161 V C 0.865 176.964 176.094 0.008 0.000 1.083 161 V CA -0.435 61.877 62.300 0.021 0.000 1.104 161 V CB 1.394 33.235 31.823 0.031 0.000 1.027 161 V HN 0.508 nan 8.190 nan 0.000 0.483 162 R N 2.386 122.891 120.500 0.008 0.000 2.215 162 R HA 0.526 4.866 4.340 -0.000 0.000 0.336 162 R C -1.208 175.100 176.300 0.013 0.000 0.996 162 R CA -0.588 55.514 56.100 0.005 0.000 0.847 162 R CB 1.263 31.564 30.300 0.002 0.000 1.127 162 R HN 0.778 nan 8.270 nan 0.000 0.465 163 V N 6.727 126.650 119.914 0.015 0.000 2.415 163 V HA -0.027 4.093 4.120 -0.000 0.000 0.267 163 V C 1.360 177.480 176.094 0.044 0.000 1.042 163 V CA 0.078 62.396 62.300 0.031 0.000 1.000 163 V CB 0.947 32.781 31.823 0.019 0.000 1.015 163 V HN 0.772 nan 8.190 nan 0.000 0.478 164 V N 3.769 123.718 119.914 0.058 0.000 2.795 164 V HA 0.162 4.282 4.120 -0.000 0.000 0.243 164 V C 1.011 177.178 176.094 0.121 0.000 1.069 164 V CA 1.184 63.520 62.300 0.060 0.000 1.089 164 V CB -0.548 31.292 31.823 0.028 0.000 0.756 164 V HN 1.057 nan 8.190 nan 0.000 0.471 165 H N 0.000 119.069 119.070 -0.002 0.000 2.539 165 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 165 H CA 0.000 56.048 56.048 0.000 0.000 1.023 165 H CB 0.000 29.763 29.762 0.001 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496