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 2qsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKTFIIGISG VTNSGKTTLA KNLQKHLPNC SVISQDDFFK PESEIETDKN DATA SEQUENCE GFLQYDVLEA LNXEKXXSAI SCWXESARHS VVXXXXXXXX XIPILIIEGF DATA SEQUENCE LLFNYKPLDT IWNRSYFLTI PYEECKRRRS TRVYQPPDSP GYFDGHVWPX DATA SEQUENCE YLKYRQEXQD ITWEVVYLDG TKSEEDLFLQ VYEDLIQEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.574 174.600 -0.044 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 2 K N 1.935 122.326 120.400 -0.016 0.000 2.270 2 K HA 0.641 4.962 4.320 0.002 0.000 0.276 2 K C 0.088 176.725 176.600 0.063 0.000 1.023 2 K CA 0.352 56.654 56.287 0.026 0.000 0.955 2 K CB 0.139 32.663 32.500 0.041 0.000 0.975 2 K HN 0.772 nan 8.250 nan 0.000 0.471 3 T N -2.164 112.463 114.554 0.122 0.000 2.883 3 T HA 0.729 5.080 4.350 0.002 0.000 0.296 3 T C -1.203 173.671 174.700 0.290 0.000 1.117 3 T CA -0.661 61.586 62.100 0.246 0.000 1.006 3 T CB 1.229 70.294 68.868 0.329 0.000 1.191 3 T HN 0.574 nan 8.240 nan 0.000 0.508 4 F N 1.327 121.392 119.950 0.191 0.000 2.499 4 F HA 0.695 5.223 4.527 0.001 0.000 0.333 4 F C -1.185 174.667 175.800 0.087 0.000 1.138 4 F CA -1.282 56.788 58.000 0.116 0.000 0.945 4 F CB 0.992 40.052 39.000 0.100 0.000 1.181 4 F HN 0.540 nan 8.300 nan 0.000 0.435 5 I N 7.740 128.126 120.570 -0.308 0.000 2.389 5 I HA 0.403 4.574 4.170 0.002 0.000 0.288 5 I C -0.726 175.327 176.117 -0.107 0.000 0.999 5 I CA -0.700 60.493 61.300 -0.178 0.000 1.129 5 I CB 1.783 39.657 38.000 -0.209 0.000 1.288 5 I HN 0.435 nan 8.210 nan 0.000 0.444 6 I N 4.859 125.501 120.570 0.119 0.000 2.404 6 I HA 0.457 4.628 4.170 0.002 0.000 0.293 6 I C 0.641 177.001 176.117 0.405 0.000 0.992 6 I CA -0.367 61.099 61.300 0.277 0.000 1.149 6 I CB 1.932 40.144 38.000 0.353 0.000 1.315 6 I HN 0.596 nan 8.210 nan 0.000 0.446 7 G N 6.890 115.920 108.800 0.383 0.000 2.343 7 G HA2 0.719 4.680 3.960 0.002 0.000 0.319 7 G HA3 0.719 4.680 3.960 0.002 0.000 0.319 7 G C -0.647 174.385 174.900 0.219 0.000 1.126 7 G CA -0.387 44.773 45.100 0.100 0.000 0.889 7 G HN 0.510 nan 8.290 nan 0.000 0.457 8 I N 2.186 122.805 120.570 0.081 0.000 2.420 8 I HA 0.295 4.466 4.170 0.002 0.000 0.282 8 I C 0.257 176.296 176.117 -0.130 0.000 1.019 8 I CA -0.364 60.990 61.300 0.090 0.000 1.130 8 I CB 1.682 39.744 38.000 0.104 0.000 1.262 8 I HN 0.484 nan 8.210 nan 0.000 0.454 9 S N 4.002 119.572 115.700 -0.217 0.000 2.776 9 S HA 1.011 5.482 4.470 0.002 0.000 0.306 9 S C -0.235 174.004 174.600 -0.601 0.000 1.114 9 S CA 0.027 57.991 58.200 -0.394 0.000 0.973 9 S CB 1.989 64.862 63.200 -0.545 0.000 1.250 9 S HN 0.966 nan 8.310 nan 0.000 0.549 10 G N -0.449 107.840 108.800 -0.851 0.000 2.339 10 G HA2 0.213 4.174 3.960 0.002 0.000 0.381 10 G HA3 0.213 4.174 3.960 0.002 0.000 0.381 10 G C -0.896 173.860 174.900 -0.239 0.000 1.400 10 G CA -0.268 44.277 45.100 -0.925 0.000 1.002 10 G HN 1.106 nan 8.290 nan 0.000 0.633 11 V N 0.200 119.995 119.914 -0.198 0.000 3.139 11 V HA 0.520 4.641 4.120 0.002 0.000 0.307 11 V C 1.637 177.688 176.094 -0.071 0.000 1.095 11 V CA 1.110 63.255 62.300 -0.258 0.000 1.160 11 V CB 1.358 32.682 31.823 -0.831 0.000 1.003 11 V HN 1.707 nan 8.190 nan 0.000 0.489 12 T N 5.681 120.226 114.554 -0.016 0.000 2.867 12 T HA -0.068 4.283 4.350 0.002 0.000 0.290 12 T C 0.918 175.656 174.700 0.062 0.000 1.025 12 T CA 1.408 63.525 62.100 0.028 0.000 1.146 12 T CB -0.685 68.197 68.868 0.023 0.000 1.024 12 T HN 1.075 nan 8.240 nan 0.000 0.519 13 N N 1.634 120.374 118.700 0.067 0.000 2.782 13 N HA -0.186 4.556 4.740 0.002 0.000 0.251 13 N C 0.820 176.350 175.510 0.034 0.000 1.101 13 N CA 1.061 54.145 53.050 0.057 0.000 0.764 13 N CB -1.488 37.042 38.487 0.072 0.000 1.122 13 N HN 0.817 nan 8.380 nan 0.000 0.561 14 S N -1.317 114.394 115.700 0.020 0.000 2.575 14 S HA 0.381 4.852 4.470 0.002 0.000 0.215 14 S C 1.354 175.965 174.600 0.019 0.000 0.966 14 S CA 0.813 59.023 58.200 0.016 0.000 0.911 14 S CB 0.895 64.088 63.200 -0.012 0.000 0.780 14 S HN 0.841 nan 8.310 nan 0.000 0.514 15 G N 1.576 110.386 108.800 0.018 0.000 2.141 15 G HA2 -0.220 3.741 3.960 0.002 0.000 0.195 15 G HA3 -0.220 3.741 3.960 0.002 0.000 0.195 15 G C 0.560 175.472 174.900 0.021 0.000 1.012 15 G CA 0.214 45.327 45.100 0.021 0.000 0.696 15 G HN 0.484 nan 8.290 nan 0.000 0.508 16 K N -0.515 119.895 120.400 0.016 0.000 2.001 16 K HA -0.023 4.298 4.320 0.002 0.000 0.208 16 K C 2.579 179.199 176.600 0.033 0.000 1.048 16 K CA 1.791 58.088 56.287 0.017 0.000 0.932 16 K CB -0.288 32.215 32.500 0.006 0.000 0.715 16 K HN 0.292 nan 8.250 nan 0.000 0.437 17 T N 0.916 115.491 114.554 0.035 0.000 2.746 17 T HA -0.117 4.234 4.350 0.002 0.000 0.267 17 T C 1.965 176.685 174.700 0.034 0.000 1.039 17 T CA 1.738 63.860 62.100 0.037 0.000 1.142 17 T CB -0.380 68.508 68.868 0.032 0.000 0.866 17 T HN 0.262 nan 8.240 nan 0.000 0.444 18 T N 2.481 117.052 114.554 0.028 0.000 2.684 18 T HA -0.079 4.272 4.350 0.002 0.000 0.267 18 T C 1.885 176.613 174.700 0.046 0.000 1.036 18 T CA 1.035 63.151 62.100 0.027 0.000 1.148 18 T CB -0.500 68.380 68.868 0.020 0.000 0.863 18 T HN 0.117 nan 8.240 nan 0.000 0.436 19 L N 1.476 122.733 121.223 0.056 0.000 2.017 19 L HA 0.085 4.426 4.340 0.002 0.000 0.208 19 L C 2.649 179.581 176.870 0.102 0.000 1.073 19 L CA 1.998 56.887 54.840 0.082 0.000 0.745 19 L CB -1.245 40.846 42.059 0.054 0.000 0.894 19 L HN 0.228 nan 8.230 nan 0.000 0.432 20 A N -0.444 122.425 122.820 0.081 0.000 1.892 20 A HA -0.284 4.037 4.320 0.002 0.000 0.218 20 A C 2.347 179.988 177.584 0.095 0.000 1.188 20 A CA 2.279 54.371 52.037 0.091 0.000 0.631 20 A CB -0.623 18.421 19.000 0.073 0.000 0.822 20 A HN 0.537 nan 8.150 nan 0.000 0.447 21 K N -0.632 119.809 120.400 0.069 0.000 2.057 21 K HA -0.140 4.181 4.320 0.002 0.000 0.207 21 K C 1.771 178.402 176.600 0.051 0.000 1.049 21 K CA 1.388 57.705 56.287 0.049 0.000 0.931 21 K CB -0.278 32.235 32.500 0.022 0.000 0.714 21 K HN 0.427 nan 8.250 nan 0.000 0.440 22 N N 1.169 119.908 118.700 0.066 0.000 2.142 22 N HA -0.107 4.635 4.740 0.002 0.000 0.186 22 N C 1.933 177.571 175.510 0.213 0.000 1.023 22 N CA 0.964 54.036 53.050 0.037 0.000 0.852 22 N CB -0.261 38.214 38.487 -0.020 0.000 0.998 22 N HN 0.115 nan 8.380 nan 0.000 0.424 23 L N 1.022 122.455 121.223 0.351 0.000 2.017 23 L HA -0.166 4.176 4.340 0.002 0.000 0.208 23 L C 2.652 179.727 176.870 0.340 0.000 1.073 23 L CA 1.184 56.305 54.840 0.469 0.000 0.745 23 L CB -0.496 41.755 42.059 0.319 0.000 0.894 23 L HN 0.186 nan 8.230 nan 0.000 0.432 24 Q N 1.493 121.413 119.800 0.201 0.000 2.096 24 Q HA -0.249 4.092 4.340 0.002 0.000 0.204 24 Q C 2.036 178.094 176.000 0.097 0.000 0.982 24 Q CA 2.194 58.083 55.803 0.143 0.000 0.850 24 Q CB -0.105 28.691 28.738 0.097 0.000 0.901 24 Q HN 0.636 nan 8.270 nan 0.000 0.422 25 K N -1.586 118.823 120.400 0.014 0.000 2.442 25 K HA -0.135 4.186 4.320 0.002 0.000 0.198 25 K C 0.872 177.307 176.600 -0.275 0.000 1.042 25 K CA 1.505 57.702 56.287 -0.150 0.000 0.958 25 K CB -0.203 32.140 32.500 -0.261 0.000 0.766 25 K HN 0.322 nan 8.250 nan 0.000 0.474 26 H N -0.139 118.974 119.070 0.072 0.000 2.705 26 H HA 0.336 4.893 4.556 0.001 0.000 0.269 26 H C -0.273 175.198 175.328 0.239 0.000 0.998 26 H CA -0.293 55.827 56.048 0.121 0.000 1.193 26 H CB 0.524 30.378 29.762 0.153 0.000 1.485 26 H HN -0.039 nan 8.280 nan 0.000 0.521 27 L N 2.828 124.243 121.223 0.321 0.000 2.317 27 L HA 0.396 4.737 4.340 0.002 0.000 0.281 27 L C -2.290 174.687 176.870 0.179 0.000 1.024 27 L CA -2.259 52.748 54.840 0.278 0.000 0.810 27 L CB 1.708 43.923 42.059 0.261 0.000 1.240 27 L HN -0.038 nan 8.230 nan 0.000 0.427 28 P HA 0.118 nan 4.420 nan 0.000 0.282 28 P C -0.434 176.944 177.300 0.131 0.000 1.249 28 P CA -0.285 62.886 63.100 0.119 0.000 0.806 28 P CB 0.904 32.664 31.700 0.099 0.000 0.984 29 N N -0.199 118.577 118.700 0.127 0.000 2.714 29 N HA -0.173 4.568 4.740 0.002 0.000 0.253 29 N C -1.245 174.399 175.510 0.224 0.000 1.024 29 N CA 0.372 53.515 53.050 0.155 0.000 0.726 29 N CB -1.663 36.903 38.487 0.131 0.000 0.908 29 N HN 0.551 nan 8.380 nan 0.000 0.542 30 C N 0.546 119.968 119.300 0.203 0.000 2.417 30 C HA 0.849 5.310 4.460 0.002 0.000 0.324 30 C C 0.359 175.461 174.990 0.187 0.000 1.240 30 C CA -0.152 58.990 59.018 0.205 0.000 1.632 30 C CB 1.186 29.027 27.740 0.168 0.000 2.241 30 C HN 0.517 nan 8.230 nan 0.000 0.499 31 S N 2.120 117.906 115.700 0.143 0.000 2.671 31 S HA 0.845 5.316 4.470 0.002 0.000 0.299 31 S C -1.291 173.288 174.600 -0.035 0.000 1.116 31 S CA -0.526 57.721 58.200 0.078 0.000 0.912 31 S CB 1.925 65.207 63.200 0.138 0.000 1.130 31 S HN 0.721 nan 8.310 nan 0.000 0.501 32 V N 1.960 121.870 119.914 -0.006 0.000 2.638 32 V HA 0.531 4.652 4.120 0.002 0.000 0.306 32 V C -1.017 175.086 176.094 0.015 0.000 1.052 32 V CA -0.490 61.808 62.300 -0.004 0.000 0.885 32 V CB 1.562 33.408 31.823 0.039 0.000 0.999 32 V HN 0.742 nan 8.190 nan 0.000 0.424 33 I N 2.992 123.569 120.570 0.011 0.000 2.378 33 I HA 0.435 4.606 4.170 0.002 0.000 0.291 33 I C 0.139 176.331 176.117 0.126 0.000 0.992 33 I CA -0.168 61.188 61.300 0.093 0.000 1.154 33 I CB 1.978 40.017 38.000 0.065 0.000 1.315 33 I HN 0.596 nan 8.210 nan 0.000 0.448 34 S N 4.555 120.367 115.700 0.187 0.000 2.429 34 S HA 0.155 4.626 4.470 0.002 0.000 0.302 34 S C 0.756 175.526 174.600 0.283 0.000 1.115 34 S CA -0.442 57.860 58.200 0.171 0.000 1.095 34 S CB 1.356 64.623 63.200 0.111 0.000 0.987 34 S HN 0.740 nan 8.310 nan 0.000 0.474 35 Q N 3.132 123.048 119.800 0.193 0.000 2.181 35 Q HA -0.165 4.176 4.340 0.002 0.000 0.205 35 Q C 0.633 176.725 176.000 0.154 0.000 0.980 35 Q CA 1.960 57.869 55.803 0.177 0.000 0.862 35 Q CB -0.064 28.678 28.738 0.007 0.000 0.905 35 Q HN 0.784 nan 8.270 nan 0.000 0.429 36 D N 0.587 121.075 120.400 0.145 0.000 2.271 36 D HA -0.148 4.493 4.640 0.002 0.000 0.207 36 D C 0.647 177.015 176.300 0.114 0.000 0.983 36 D CA 1.028 55.135 54.000 0.178 0.000 0.878 36 D CB -0.095 40.831 40.800 0.211 0.000 0.920 36 D HN 0.313 nan 8.370 nan 0.000 0.479 37 D N -1.211 119.164 120.400 -0.041 0.000 2.349 37 D HA -0.014 4.627 4.640 0.002 0.000 0.224 37 D C 0.261 176.141 176.300 -0.700 0.000 1.029 37 D CA 0.246 54.011 54.000 -0.393 0.000 0.879 37 D CB 0.045 40.494 40.800 -0.584 0.000 0.906 37 D HN 0.314 nan 8.370 nan 0.000 0.528 38 F N -0.602 119.324 119.950 -0.040 0.000 2.814 38 F HA 0.252 4.780 4.527 0.002 0.000 0.326 38 F C 0.115 175.864 175.800 -0.084 0.000 1.159 38 F CA -0.816 57.146 58.000 -0.063 0.000 1.234 38 F CB -0.051 38.883 39.000 -0.109 0.000 1.016 38 F HN -0.298 nan 8.300 nan 0.000 0.510 39 F N 1.879 121.944 119.950 0.190 0.000 2.518 39 F HA 0.209 4.737 4.527 0.002 0.000 0.359 39 F C 1.166 177.061 175.800 0.158 0.000 1.118 39 F CA -0.523 57.599 58.000 0.204 0.000 1.287 39 F CB 0.509 39.648 39.000 0.232 0.000 1.132 39 F HN -0.105 nan 8.300 nan 0.000 0.587 40 K N 3.981 124.601 120.400 0.367 0.000 2.319 40 K HA 0.157 4.478 4.320 0.002 0.000 0.265 40 K C -2.252 174.478 176.600 0.216 0.000 1.000 40 K CA -1.404 55.017 56.287 0.224 0.000 0.943 40 K CB -0.115 32.477 32.500 0.154 0.000 0.950 40 K HN 0.269 nan 8.250 nan 0.000 0.485 41 P HA -0.077 nan 4.420 nan 0.000 0.266 41 P C 0.699 178.056 177.300 0.094 0.000 1.193 41 P CA 0.506 63.673 63.100 0.112 0.000 0.770 41 P CB 0.460 32.205 31.700 0.075 0.000 0.836 42 E N 1.845 122.107 120.200 0.103 0.000 2.136 42 E HA -0.303 4.048 4.350 0.002 0.000 0.202 42 E C 1.902 178.507 176.600 0.008 0.000 1.019 42 E CA 2.450 58.897 56.400 0.077 0.000 0.819 42 E CB -1.702 28.056 29.700 0.096 0.000 0.739 42 E HN 0.623 nan 8.360 nan 0.000 0.458 43 S N 0.166 115.877 115.700 0.019 0.000 2.442 43 S HA -0.137 4.334 4.470 0.002 0.000 0.236 43 S C 1.705 176.303 174.600 -0.004 0.000 1.007 43 S CA 1.391 59.595 58.200 0.006 0.000 0.965 43 S CB -0.062 63.146 63.200 0.015 0.000 0.773 43 S HN 0.743 nan 8.310 nan 0.000 0.504 44 E N 0.351 120.550 120.200 -0.001 0.000 2.479 44 E HA 0.205 4.556 4.350 0.002 0.000 0.193 44 E C -0.312 176.267 176.600 -0.036 0.000 1.049 44 E CA -0.218 56.181 56.400 -0.001 0.000 0.870 44 E CB 0.171 29.888 29.700 0.028 0.000 0.944 44 E HN 0.479 nan 8.360 nan 0.000 0.492 45 I N 2.807 123.318 120.570 -0.099 0.000 2.416 45 I HA 0.051 4.223 4.170 0.002 0.000 0.288 45 I C 0.844 176.881 176.117 -0.134 0.000 1.051 45 I CA -0.131 61.046 61.300 -0.206 0.000 1.375 45 I CB 0.342 38.029 38.000 -0.521 0.000 1.407 45 I HN -0.042 nan 8.210 nan 0.000 0.516 46 E N 4.595 124.738 120.200 -0.095 0.000 2.373 46 E HA 0.261 4.612 4.350 0.002 0.000 0.263 46 E C -0.304 176.264 176.600 -0.053 0.000 1.073 46 E CA -0.062 56.309 56.400 -0.048 0.000 0.894 46 E CB 0.972 30.665 29.700 -0.011 0.000 1.008 46 E HN 0.435 nan 8.360 nan 0.000 0.420 47 T N 2.164 116.704 114.554 -0.023 0.000 2.823 47 T HA 0.193 4.545 4.350 0.002 0.000 0.279 47 T C -0.162 174.548 174.700 0.017 0.000 0.998 47 T CA -0.939 61.158 62.100 -0.005 0.000 0.994 47 T CB 1.053 69.914 68.868 -0.012 0.000 0.960 47 T HN 0.434 nan 8.240 nan 0.000 0.448 48 D N 1.840 122.269 120.400 0.048 0.000 2.447 48 D HA 0.258 4.899 4.640 0.002 0.000 0.265 48 D C 1.304 177.619 176.300 0.026 0.000 1.250 48 D CA -0.580 53.459 54.000 0.064 0.000 1.046 48 D CB 0.654 41.534 40.800 0.134 0.000 1.095 48 D HN 0.252 nan 8.370 nan 0.000 0.555 49 K N -0.631 119.788 120.400 0.032 0.000 2.034 49 K HA -0.216 4.105 4.320 0.002 0.000 0.214 49 K C 1.392 177.962 176.600 -0.051 0.000 1.051 49 K CA 1.954 58.242 56.287 0.002 0.000 0.931 49 K CB -0.447 32.066 32.500 0.022 0.000 0.715 49 K HN 0.402 nan 8.250 nan 0.000 0.446 50 N N -0.855 117.793 118.700 -0.086 0.000 2.515 50 N HA 0.007 4.748 4.740 0.002 0.000 0.191 50 N C 0.561 175.789 175.510 -0.470 0.000 1.182 50 N CA 0.829 53.711 53.050 -0.281 0.000 0.879 50 N CB 0.721 38.995 38.487 -0.355 0.000 0.984 50 N HN 0.438 nan 8.380 nan 0.000 0.453 51 G N -0.743 107.905 108.800 -0.253 0.000 2.159 51 G HA2 -0.274 3.687 3.960 0.002 0.000 0.256 51 G HA3 -0.274 3.687 3.960 0.002 0.000 0.256 51 G C -0.266 174.565 174.900 -0.115 0.000 0.977 51 G CA -0.443 44.545 45.100 -0.186 0.000 0.652 51 G HN 0.209 nan 8.290 nan 0.000 0.531 52 F N 0.946 120.924 119.950 0.047 0.000 2.472 52 F HA 0.529 5.057 4.527 0.002 0.000 0.364 52 F C 1.319 177.102 175.800 -0.027 0.000 1.090 52 F CA -0.967 57.076 58.000 0.072 0.000 1.188 52 F CB 0.730 39.773 39.000 0.072 0.000 1.105 52 F HN -0.008 nan 8.300 nan 0.000 0.536 53 L N 4.722 126.068 121.223 0.205 0.000 2.462 53 L HA 0.051 4.392 4.340 0.002 0.000 0.272 53 L C 0.503 177.280 176.870 -0.156 0.000 1.166 53 L CA -0.239 54.612 54.840 0.018 0.000 0.880 53 L CB 0.269 42.364 42.059 0.061 0.000 1.142 53 L HN 0.444 nan 8.230 nan 0.000 0.473 54 Q N 4.204 123.895 119.800 -0.182 0.000 2.664 54 Q HA 0.034 4.375 4.340 0.002 0.000 0.223 54 Q C -0.152 175.859 176.000 0.018 0.000 1.298 54 Q CA 0.183 55.935 55.803 -0.085 0.000 0.965 54 Q CB 0.153 28.924 28.738 0.055 0.000 1.510 54 Q HN 0.558 nan 8.270 nan 0.000 0.567 55 Y N -0.026 120.403 120.300 0.215 0.000 2.503 55 Y HA 0.003 4.554 4.550 0.002 0.000 0.278 55 Y C 0.487 176.657 175.900 0.450 0.000 1.111 55 Y CA 0.296 58.544 58.100 0.247 0.000 1.270 55 Y CB 0.873 39.345 38.460 0.020 0.000 1.063 55 Y HN 0.342 nan 8.280 nan 0.000 0.548 56 D N 0.371 121.170 120.400 0.665 0.000 3.072 56 D HA 0.223 4.864 4.640 0.002 0.000 0.250 56 D C -0.735 175.830 176.300 0.442 0.000 1.304 56 D CA 0.281 54.619 54.000 0.564 0.000 0.861 56 D CB -0.024 40.873 40.800 0.162 0.000 1.062 56 D HN -0.009 nan 8.370 nan 0.000 0.481 57 V N -3.087 117.066 119.914 0.399 0.000 3.087 57 V HA 0.337 4.458 4.120 0.002 0.000 0.306 57 V C 1.097 177.268 176.094 0.127 0.000 1.187 57 V CA -1.009 61.402 62.300 0.184 0.000 0.999 57 V CB 1.775 33.699 31.823 0.168 0.000 1.049 57 V HN -0.058 nan 8.190 nan 0.000 0.431 58 L N 0.049 121.283 121.223 0.018 0.000 2.187 58 L HA -0.092 4.249 4.340 0.002 0.000 0.213 58 L C 2.319 179.207 176.870 0.030 0.000 1.100 58 L CA 1.609 56.432 54.840 -0.027 0.000 0.765 58 L CB -0.209 41.843 42.059 -0.012 0.000 0.904 58 L HN 0.871 nan 8.230 nan 0.000 0.437 59 E N -0.068 120.174 120.200 0.070 0.000 2.338 59 E HA -0.121 4.230 4.350 0.002 0.000 0.197 59 E C 2.068 178.724 176.600 0.094 0.000 1.007 59 E CA 0.901 57.345 56.400 0.072 0.000 0.849 59 E CB -0.183 29.556 29.700 0.066 0.000 0.774 59 E HN 0.424 nan 8.360 nan 0.000 0.506 60 A N -0.016 122.899 122.820 0.158 0.000 2.167 60 A HA 0.092 4.413 4.320 0.002 0.000 0.214 60 A C 0.662 178.428 177.584 0.304 0.000 1.151 60 A CA 0.372 52.561 52.037 0.254 0.000 0.735 60 A CB -0.026 19.248 19.000 0.456 0.000 0.802 60 A HN 0.135 nan 8.150 nan 0.000 0.467 61 L N 0.148 121.454 121.223 0.137 0.000 2.334 61 L HA 0.343 4.684 4.340 0.002 0.000 0.276 61 L C 0.198 177.075 176.870 0.011 0.000 1.014 61 L CA -0.873 53.977 54.840 0.017 0.000 0.815 61 L CB 1.370 43.338 42.059 -0.152 0.000 1.268 61 L HN 0.192 nan 8.230 nan 0.000 0.428 69 A N 2.159 125.000 122.820 0.035 0.000 1.930 69 A HA 0.297 4.618 4.320 0.002 0.000 0.217 69 A C 1.975 179.625 177.584 0.109 0.000 1.175 69 A CA 1.505 53.608 52.037 0.109 0.000 0.627 69 A CB -0.877 18.238 19.000 0.191 0.000 0.815 69 A HN 0.621 nan 8.150 nan 0.000 0.443 70 I N -0.248 120.341 120.570 0.031 0.000 2.252 70 I HA -0.207 3.964 4.170 0.002 0.000 0.245 70 I C 2.618 178.825 176.117 0.151 0.000 1.102 70 I CA 1.387 62.731 61.300 0.072 0.000 1.385 70 I CB -0.237 37.741 38.000 -0.036 0.000 1.064 70 I HN 0.201 nan 8.210 nan 0.000 0.414 71 S N -0.105 115.642 115.700 0.079 0.000 2.382 71 S HA -0.190 4.281 4.470 0.002 0.000 0.228 71 S C 2.170 176.819 174.600 0.081 0.000 1.027 71 S CA 1.320 59.560 58.200 0.067 0.000 0.991 71 S CB -0.485 62.733 63.200 0.030 0.000 0.823 71 S HN 0.491 nan 8.310 nan 0.000 0.469 72 C N 0.141 119.504 119.300 0.104 0.000 2.429 72 C HA -0.033 4.428 4.460 0.002 0.000 0.277 72 C C 1.593 176.658 174.990 0.124 0.000 1.262 72 C CA -0.572 58.508 59.018 0.103 0.000 1.733 72 C CB -1.076 26.735 27.740 0.119 0.000 2.010 72 C HN 0.762 nan 8.230 nan 0.000 0.483 76 S N 0.370 115.943 115.700 -0.211 0.000 2.356 76 S HA -0.055 4.416 4.470 0.002 0.000 0.223 76 S C 2.068 176.458 174.600 -0.351 0.000 1.032 76 S CA 2.141 60.230 58.200 -0.185 0.000 1.005 76 S CB -0.539 62.575 63.200 -0.143 0.000 0.867 76 S HN 0.536 nan 8.310 nan 0.000 0.449 77 A N 1.832 124.236 122.820 -0.693 0.000 1.940 77 A HA -0.121 4.200 4.320 0.002 0.000 0.219 77 A C 2.225 179.546 177.584 -0.438 0.000 1.176 77 A CA 1.603 53.212 52.037 -0.713 0.000 0.631 77 A CB -0.708 17.504 19.000 -1.314 0.000 0.814 77 A HN 0.681 nan 8.150 nan 0.000 0.446 78 R N -1.204 119.002 120.500 -0.489 0.000 2.159 78 R HA -0.115 4.227 4.340 0.002 0.000 0.237 78 R C 1.076 177.093 176.300 -0.471 0.000 1.131 78 R CA 1.417 57.222 56.100 -0.491 0.000 0.982 78 R CB -0.302 29.598 30.300 -0.666 0.000 0.868 78 R HN 0.691 nan 8.270 nan 0.000 0.453 79 H N -1.259 117.740 119.070 -0.118 0.000 2.652 79 H HA 0.155 4.712 4.556 0.002 0.000 0.274 79 H C 1.667 176.956 175.328 -0.066 0.000 1.021 79 H CA 0.567 56.569 56.048 -0.077 0.000 1.187 79 H CB 0.629 30.351 29.762 -0.066 0.000 1.505 79 H HN 0.186 nan 8.280 nan 0.000 0.530 80 S N 0.173 115.861 115.700 -0.020 0.000 2.522 80 S HA 0.051 4.522 4.470 0.002 0.000 0.227 80 S C 0.824 175.426 174.600 0.004 0.000 0.986 80 S CA -0.126 58.067 58.200 -0.011 0.000 0.929 80 S CB -0.182 62.990 63.200 -0.047 0.000 0.769 80 S HN -0.031 nan 8.310 nan 0.000 0.529 81 V N 1.993 121.905 119.914 -0.003 0.000 2.444 81 V HA 0.524 4.645 4.120 0.002 0.000 0.294 81 V C 0.262 176.364 176.094 0.012 0.000 1.022 81 V CA -0.924 61.380 62.300 0.008 0.000 0.850 81 V CB 1.376 33.201 31.823 0.004 0.000 0.992 81 V HN 0.244 nan 8.190 nan 0.000 0.426 93 P HA 0.312 nan 4.420 nan 0.000 0.266 93 P C -1.031 176.568 177.300 0.499 0.000 1.195 93 P CA 0.305 63.578 63.100 0.287 0.000 0.768 93 P CB 0.434 32.221 31.700 0.146 0.000 0.838 94 I N 2.820 123.686 120.570 0.493 0.000 2.433 94 I HA 0.366 4.537 4.170 0.002 0.000 0.292 94 I C -0.334 175.859 176.117 0.126 0.000 1.001 94 I CA -0.963 60.556 61.300 0.364 0.000 1.119 94 I CB 1.630 39.791 38.000 0.269 0.000 1.289 94 I HN 0.150 nan 8.210 nan 0.000 0.438 95 L N 7.982 129.022 121.223 -0.306 0.000 2.341 95 L HA 0.636 4.977 4.340 0.002 0.000 0.278 95 L C -0.998 175.721 176.870 -0.252 0.000 1.005 95 L CA -0.168 54.237 54.840 -0.724 0.000 0.818 95 L CB 1.448 42.519 42.059 -1.646 0.000 1.259 95 L HN 0.417 nan 8.230 nan 0.000 0.418 96 I N 6.274 126.755 120.570 -0.148 0.000 2.362 96 I HA 0.396 4.567 4.170 0.002 0.000 0.289 96 I C -0.628 175.493 176.117 0.006 0.000 0.994 96 I CA -0.433 60.878 61.300 0.017 0.000 1.158 96 I CB 1.480 39.525 38.000 0.075 0.000 1.315 96 I HN 0.485 nan 8.210 nan 0.000 0.451 97 I N 6.457 127.088 120.570 0.102 0.000 2.330 97 I HA 0.260 4.431 4.170 0.002 0.000 0.289 97 I C -0.351 175.828 176.117 0.102 0.000 1.001 97 I CA -0.542 60.833 61.300 0.124 0.000 1.193 97 I CB 1.237 39.398 38.000 0.267 0.000 1.345 97 I HN 0.593 nan 8.210 nan 0.000 0.461 98 E N 5.312 125.547 120.200 0.058 0.000 2.210 98 E HA 0.886 5.237 4.350 0.002 0.000 0.266 98 E C -0.505 176.101 176.600 0.010 0.000 0.883 98 E CA -0.774 55.638 56.400 0.019 0.000 0.761 98 E CB 2.225 31.950 29.700 0.042 0.000 1.156 98 E HN 0.733 nan 8.360 nan 0.000 0.412 99 G N 1.367 110.138 108.800 -0.050 0.000 2.489 99 G HA2 0.266 4.227 3.960 0.002 0.000 0.291 99 G HA3 0.266 4.227 3.960 0.002 0.000 0.291 99 G C -0.468 174.399 174.900 -0.056 0.000 1.487 99 G CA -0.556 44.546 45.100 0.003 0.000 0.795 99 G HN 0.674 nan 8.290 nan 0.000 0.513 100 F N -0.860 119.017 119.950 -0.122 0.000 2.661 100 F HA 0.520 5.048 4.527 0.002 0.000 0.298 100 F C 0.560 176.192 175.800 -0.281 0.000 1.137 100 F CA 0.259 58.184 58.000 -0.125 0.000 1.454 100 F CB 0.268 39.243 39.000 -0.043 0.000 1.103 100 F HN 0.127 nan 8.300 nan 0.000 0.577 101 L N 1.739 122.335 121.223 -1.045 0.000 2.574 101 L HA 0.290 4.631 4.340 0.002 0.000 0.258 101 L C 0.141 176.679 176.870 -0.554 0.000 1.520 101 L CA -0.113 54.041 54.840 -1.143 0.000 0.775 101 L CB 1.146 42.364 42.059 -1.401 0.000 1.028 101 L HN 0.297 nan 8.230 nan 0.000 0.516 102 L N -0.582 120.425 121.223 -0.360 0.000 2.269 102 L HA 0.113 4.454 4.340 0.002 0.000 0.200 102 L C 1.477 178.426 176.870 0.131 0.000 1.069 102 L CA 0.802 55.508 54.840 -0.223 0.000 0.804 102 L CB -0.025 41.636 42.059 -0.662 0.000 0.987 102 L HN 0.338 nan 8.230 nan 0.000 0.468 103 F N 0.979 121.123 119.950 0.324 0.000 2.780 103 F HA -0.001 4.528 4.527 0.002 0.000 0.299 103 F C 1.937 177.965 175.800 0.381 0.000 1.146 103 F CA -0.022 58.182 58.000 0.340 0.000 1.428 103 F CB -0.712 38.351 39.000 0.105 0.000 1.115 103 F HN 0.303 nan 8.300 nan 0.000 0.583 104 N N -0.970 118.047 118.700 0.529 0.000 2.280 104 N HA -0.117 4.624 4.740 0.002 0.000 0.192 104 N C 0.029 175.742 175.510 0.339 0.000 1.109 104 N CA -0.030 53.246 53.050 0.377 0.000 0.855 104 N CB -0.706 37.986 38.487 0.343 0.000 0.974 104 N HN 0.229 nan 8.380 nan 0.000 0.482 105 Y N 2.411 122.852 120.300 0.235 0.000 2.600 105 Y HA 0.164 4.715 4.550 0.002 0.000 0.351 105 Y C 1.170 177.187 175.900 0.196 0.000 1.042 105 Y CA -0.430 57.766 58.100 0.160 0.000 1.333 105 Y CB 0.523 39.045 38.460 0.104 0.000 1.172 105 Y HN -0.159 nan 8.280 nan 0.000 0.517 106 K N 4.076 124.382 120.400 -0.158 0.000 2.147 106 K HA -0.067 4.254 4.320 0.002 0.000 0.205 106 K C -1.002 175.456 176.600 -0.236 0.000 1.049 106 K CA 1.502 57.725 56.287 -0.106 0.000 0.936 106 K CB -1.336 31.124 32.500 -0.066 0.000 0.722 106 K HN 0.624 nan 8.250 nan 0.000 0.446 107 P HA -0.063 nan 4.420 nan 0.000 0.219 107 P C 0.859 178.020 177.300 -0.231 0.000 1.146 107 P CA 1.052 63.928 63.100 -0.372 0.000 0.808 107 P CB -0.042 31.366 31.700 -0.486 0.000 0.779 108 L N -0.594 120.536 121.223 -0.154 0.000 2.628 108 L HA 0.042 4.383 4.340 0.002 0.000 0.229 108 L C 1.580 178.282 176.870 -0.280 0.000 1.137 108 L CA 0.166 54.898 54.840 -0.180 0.000 0.909 108 L CB -0.624 41.428 42.059 -0.012 0.000 1.137 108 L HN 0.028 nan 8.230 nan 0.000 0.470 109 D N -0.913 119.406 120.400 -0.136 0.000 2.263 109 D HA -0.194 4.447 4.640 0.002 0.000 0.208 109 D C 1.617 177.581 176.300 -0.560 0.000 0.971 109 D CA 1.615 55.474 54.000 -0.236 0.000 0.867 109 D CB -0.341 40.479 40.800 0.035 0.000 0.929 109 D HN 0.295 nan 8.370 nan 0.000 0.492 110 T N -2.729 111.568 114.554 -0.428 0.000 3.086 110 T HA 0.238 4.589 4.350 0.002 0.000 0.250 110 T C 1.828 176.246 174.700 -0.470 0.000 1.074 110 T CA -0.421 61.436 62.100 -0.405 0.000 0.988 110 T CB -0.367 68.352 68.868 -0.249 0.000 0.988 110 T HN 0.197 nan 8.240 nan 0.000 0.530 111 I N -0.167 119.990 120.570 -0.689 0.000 2.716 111 I HA 0.210 4.381 4.170 0.002 0.000 0.259 111 I C -0.049 175.676 176.117 -0.654 0.000 1.172 111 I CA -0.165 60.703 61.300 -0.719 0.000 1.478 111 I CB 0.250 37.703 38.000 -0.911 0.000 1.104 111 I HN 0.307 nan 8.210 nan 0.000 0.439 112 W N 1.649 122.738 121.300 -0.353 0.000 2.419 112 W HA 0.153 4.814 4.660 0.001 0.000 0.312 112 W C 1.033 177.316 176.519 -0.393 0.000 1.323 112 W CA -0.587 56.555 57.345 -0.339 0.000 1.293 112 W CB -0.088 29.167 29.460 -0.342 0.000 1.324 112 W HN -0.006 nan 8.180 nan 0.000 0.512 113 N N 1.453 120.002 118.700 -0.252 0.000 2.368 113 N HA 0.011 4.752 4.740 0.002 0.000 0.176 113 N C 0.568 175.912 175.510 -0.275 0.000 1.021 113 N CA 0.577 53.372 53.050 -0.425 0.000 0.888 113 N CB 0.094 37.947 38.487 -1.056 0.000 0.995 113 N HN 0.079 nan 8.380 nan 0.000 0.437 114 R N -0.178 120.201 120.500 -0.202 0.000 2.698 114 R HA 0.470 4.811 4.340 0.002 0.000 0.275 114 R C -1.585 174.590 176.300 -0.208 0.000 1.001 114 R CA -0.598 55.399 56.100 -0.172 0.000 0.896 114 R CB 1.965 32.219 30.300 -0.077 0.000 1.218 114 R HN -0.129 nan 8.270 nan 0.000 0.462 115 S N 2.420 117.853 115.700 -0.446 0.000 2.756 115 S HA 0.533 5.004 4.470 0.002 0.000 0.303 115 S C -1.443 172.838 174.600 -0.531 0.000 1.135 115 S CA -0.571 57.349 58.200 -0.466 0.000 1.066 115 S CB 0.746 63.538 63.200 -0.680 0.000 1.008 115 S HN 0.338 nan 8.310 nan 0.000 0.482 116 Y N 1.469 121.825 120.300 0.093 0.000 2.409 116 Y HA 0.648 5.199 4.550 0.001 0.000 0.339 116 Y C -0.581 175.444 175.900 0.210 0.000 1.033 116 Y CA -1.269 56.881 58.100 0.084 0.000 1.094 116 Y CB 1.169 39.681 38.460 0.086 0.000 1.210 116 Y HN 0.666 nan 8.280 nan 0.000 0.456 117 F N 3.957 123.955 119.950 0.081 0.000 2.577 117 F HA 0.519 5.047 4.527 0.001 0.000 0.344 117 F C -1.337 174.549 175.800 0.144 0.000 1.145 117 F CA -0.810 57.233 58.000 0.071 0.000 0.996 117 F CB 0.682 39.575 39.000 -0.178 0.000 1.248 117 F HN 0.361 nan 8.300 nan 0.000 0.447 118 L N 5.068 126.265 121.223 -0.043 0.000 2.360 118 L HA 0.374 4.715 4.340 0.002 0.000 0.276 118 L C 0.301 177.257 176.870 0.144 0.000 1.121 118 L CA -0.077 54.801 54.840 0.064 0.000 0.845 118 L CB 1.053 43.109 42.059 -0.004 0.000 1.143 118 L HN 0.671 nan 8.230 nan 0.000 0.452 119 T N 2.571 117.294 114.554 0.282 0.000 2.841 119 T HA 0.794 5.145 4.350 0.002 0.000 0.283 119 T C -0.528 174.312 174.700 0.234 0.000 1.000 119 T CA -0.736 61.571 62.100 0.344 0.000 0.977 119 T CB 1.586 70.718 68.868 0.440 0.000 0.979 119 T HN 0.478 nan 8.240 nan 0.000 0.446 120 I N -0.236 120.473 120.570 0.233 0.000 2.865 120 I HA 0.774 4.945 4.170 0.002 0.000 0.302 120 I C -3.032 173.256 176.117 0.285 0.000 1.140 120 I CA -3.052 58.366 61.300 0.197 0.000 1.021 120 I CB 1.906 39.980 38.000 0.122 0.000 1.233 120 I HN 0.371 nan 8.210 nan 0.000 0.427 121 P HA 0.179 nan 4.420 nan 0.000 0.276 121 P C 0.175 177.556 177.300 0.135 0.000 1.252 121 P CA -0.233 63.020 63.100 0.255 0.000 0.802 121 P CB 0.494 32.290 31.700 0.160 0.000 1.035 122 Y N 1.312 121.518 120.300 -0.157 0.000 2.030 122 Y HA -0.382 4.169 4.550 0.002 0.000 0.272 122 Y C 2.281 177.958 175.900 -0.371 0.000 1.185 122 Y CA 2.789 60.458 58.100 -0.717 0.000 1.120 122 Y CB -0.738 37.269 38.460 -0.755 0.000 0.955 122 Y HN 0.289 nan 8.280 nan 0.000 0.495 123 E N -0.499 119.599 120.200 -0.171 0.000 2.077 123 E HA -0.237 4.114 4.350 0.002 0.000 0.193 123 E C 1.973 178.415 176.600 -0.263 0.000 0.989 123 E CA 1.247 57.515 56.400 -0.220 0.000 0.800 123 E CB -0.596 29.087 29.700 -0.029 0.000 0.746 123 E HN 0.673 nan 8.360 nan 0.000 0.452 124 E N 0.182 120.293 120.200 -0.149 0.000 2.106 124 E HA -0.142 4.209 4.350 0.002 0.000 0.192 124 E C 2.088 178.595 176.600 -0.155 0.000 0.984 124 E CA 1.266 57.598 56.400 -0.114 0.000 0.806 124 E CB -0.793 28.888 29.700 -0.031 0.000 0.750 124 E HN 0.401 nan 8.360 nan 0.000 0.458 125 C N 0.577 119.783 119.300 -0.156 0.000 2.432 125 C HA -0.080 4.381 4.460 0.002 0.000 0.277 125 C C 2.623 177.378 174.990 -0.392 0.000 1.249 125 C CA 1.588 60.550 59.018 -0.093 0.000 1.725 125 C CB -0.969 26.889 27.740 0.196 0.000 2.028 125 C HN 0.535 nan 8.230 nan 0.000 0.477 126 K N 0.152 120.010 120.400 -0.903 0.000 2.063 126 K HA -0.217 4.104 4.320 0.002 0.000 0.208 126 K C 2.550 178.764 176.600 -0.643 0.000 1.048 126 K CA 1.613 57.076 56.287 -1.373 0.000 0.928 126 K CB -0.442 31.215 32.500 -1.405 0.000 0.713 126 K HN 0.534 nan 8.250 nan 0.000 0.442 127 R N 0.631 120.883 120.500 -0.412 0.000 2.070 127 R HA -0.135 4.206 4.340 0.002 0.000 0.233 127 R C 2.326 178.523 176.300 -0.172 0.000 1.137 127 R CA 1.731 57.688 56.100 -0.238 0.000 0.945 127 R CB -0.095 30.106 30.300 -0.166 0.000 0.845 127 R HN 0.190 nan 8.270 nan 0.000 0.430 128 R N -0.273 120.141 120.500 -0.144 0.000 2.081 128 R HA -0.160 4.181 4.340 0.002 0.000 0.235 128 R C 2.466 178.735 176.300 -0.051 0.000 1.131 128 R CA 1.739 57.792 56.100 -0.078 0.000 0.960 128 R CB -0.356 29.918 30.300 -0.043 0.000 0.856 128 R HN 0.126 nan 8.270 nan 0.000 0.436 129 R N 0.719 121.176 120.500 -0.072 0.000 2.105 129 R HA -0.058 4.283 4.340 0.002 0.000 0.239 129 R C 2.002 178.330 176.300 0.047 0.000 1.135 129 R CA 1.876 57.999 56.100 0.038 0.000 0.967 129 R CB -0.288 30.007 30.300 -0.008 0.000 0.861 129 R HN 0.020 nan 8.270 nan 0.000 0.442 130 S N -0.784 114.873 115.700 -0.072 0.000 2.423 130 S HA -0.113 4.358 4.470 0.002 0.000 0.231 130 S C 1.640 176.227 174.600 -0.022 0.000 1.014 130 S CA 1.479 59.651 58.200 -0.046 0.000 0.965 130 S CB -0.208 62.932 63.200 -0.101 0.000 0.785 130 S HN 0.743 nan 8.310 nan 0.000 0.495 131 T N -0.583 113.951 114.554 -0.035 0.000 3.088 131 T HA 0.152 4.503 4.350 0.002 0.000 0.259 131 T C 0.656 175.324 174.700 -0.052 0.000 1.122 131 T CA 0.058 62.133 62.100 -0.042 0.000 1.095 131 T CB 0.013 68.852 68.868 -0.048 0.000 0.930 131 T HN 0.074 nan 8.240 nan 0.000 0.508 132 R N 0.868 121.342 120.500 -0.043 0.000 2.428 132 R HA 0.577 4.918 4.340 0.002 0.000 0.294 132 R C -1.398 174.798 176.300 -0.173 0.000 1.000 132 R CA -0.568 55.435 56.100 -0.161 0.000 0.960 132 R CB 1.331 31.478 30.300 -0.255 0.000 1.076 132 R HN 0.108 nan 8.270 nan 0.000 0.475 133 V N 5.672 125.420 119.914 -0.277 0.000 2.347 133 V HA 0.366 4.487 4.120 0.002 0.000 0.280 133 V C -0.708 175.198 176.094 -0.314 0.000 1.021 133 V CA -0.546 61.646 62.300 -0.179 0.000 0.847 133 V CB 0.710 32.463 31.823 -0.116 0.000 0.990 133 V HN 0.682 nan 8.190 nan 0.000 0.444 134 Y N 2.377 122.612 120.300 -0.109 0.000 2.565 134 Y HA 0.560 5.111 4.550 0.002 0.000 0.325 134 Y C 0.575 176.373 175.900 -0.169 0.000 1.221 134 Y CA -0.828 57.177 58.100 -0.159 0.000 1.316 134 Y CB 1.257 39.592 38.460 -0.207 0.000 1.404 134 Y HN 0.485 nan 8.280 nan 0.000 0.527 135 Q N 2.452 122.232 119.800 -0.033 0.000 2.394 135 Q HA 0.350 4.691 4.340 0.002 0.000 0.261 135 Q C -2.509 173.392 176.000 -0.165 0.000 1.023 135 Q CA -2.049 53.699 55.803 -0.091 0.000 0.720 135 Q CB 1.172 29.860 28.738 -0.083 0.000 1.241 135 Q HN 0.383 nan 8.270 nan 0.000 0.483 136 P HA 0.349 nan 4.420 nan 0.000 0.276 136 P C -2.653 174.587 177.300 -0.101 0.000 1.261 136 P CA -1.616 61.431 63.100 -0.088 0.000 0.800 136 P CB -0.070 31.590 31.700 -0.067 0.000 1.066 137 P HA 0.044 nan 4.420 nan 0.000 0.267 137 P C -0.495 176.741 177.300 -0.108 0.000 1.200 137 P CA 0.269 63.351 63.100 -0.030 0.000 0.772 137 P CB 0.074 31.765 31.700 -0.016 0.000 0.855 138 D N 0.806 121.154 120.400 -0.087 0.000 2.472 138 D HA 0.019 4.660 4.640 0.002 0.000 0.248 138 D C 0.592 176.859 176.300 -0.056 0.000 1.174 138 D CA 0.572 54.472 54.000 -0.167 0.000 0.883 138 D CB 0.119 40.924 40.800 0.010 0.000 1.149 138 D HN 0.300 nan 8.370 nan 0.000 0.488 139 S N 3.243 118.898 115.700 -0.076 0.000 2.584 139 S HA 0.287 4.758 4.470 0.002 0.000 0.270 139 S C -2.261 172.440 174.600 0.169 0.000 1.346 139 S CA -1.224 57.017 58.200 0.069 0.000 1.018 139 S CB 0.576 63.854 63.200 0.130 0.000 0.899 139 S HN 0.238 nan 8.310 nan 0.000 0.542 140 P HA 0.272 nan 4.420 nan 0.000 0.271 140 P C 1.019 178.482 177.300 0.272 0.000 1.216 140 P CA 0.796 63.999 63.100 0.172 0.000 0.776 140 P CB 0.244 32.015 31.700 0.118 0.000 0.881 141 G N 1.721 110.678 108.800 0.261 0.000 2.184 141 G HA2 -0.382 3.579 3.960 0.002 0.000 0.264 141 G HA3 -0.382 3.579 3.960 0.002 0.000 0.264 141 G C 0.725 175.774 174.900 0.248 0.000 0.975 141 G CA 0.420 45.703 45.100 0.305 0.000 0.642 141 G HN 0.529 nan 8.290 nan 0.000 0.536 142 Y N 0.010 120.375 120.300 0.108 0.000 2.200 142 Y HA 0.183 4.734 4.550 0.002 0.000 0.290 142 Y C 2.346 178.183 175.900 -0.105 0.000 1.137 142 Y CA 2.051 60.094 58.100 -0.095 0.000 1.163 142 Y CB -0.458 38.016 38.460 0.022 0.000 0.988 142 Y HN 0.316 nan 8.280 nan 0.000 0.518 143 F N 0.854 120.768 119.950 -0.061 0.000 2.075 143 F HA -0.219 4.309 4.527 0.002 0.000 0.297 143 F C 2.133 177.907 175.800 -0.043 0.000 1.113 143 F CA 2.267 60.215 58.000 -0.086 0.000 1.218 143 F CB -0.392 38.582 39.000 -0.042 0.000 0.984 143 F HN 0.006 nan 8.300 nan 0.000 0.472 144 D N -0.522 119.965 120.400 0.146 0.000 2.183 144 D HA -0.042 4.599 4.640 0.002 0.000 0.203 144 D C 2.338 178.610 176.300 -0.048 0.000 0.969 144 D CA 1.328 55.401 54.000 0.122 0.000 0.842 144 D CB -0.686 40.239 40.800 0.207 0.000 0.957 144 D HN 0.435 nan 8.370 nan 0.000 0.484 145 G N -1.505 107.141 108.800 -0.256 0.000 2.551 145 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 145 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 145 G C 1.330 175.874 174.900 -0.593 0.000 1.137 145 G CA 0.619 45.440 45.100 -0.465 0.000 0.798 145 G HN 0.307 nan 8.290 nan 0.000 0.536 146 H N -1.965 116.625 119.070 -0.800 0.000 1.837 146 H HA 0.186 4.743 4.556 0.002 0.000 0.168 146 H C 2.263 177.278 175.328 -0.522 0.000 0.966 146 H CA 0.641 56.279 56.048 -0.682 0.000 1.037 146 H CB -0.009 29.150 29.762 -1.004 0.000 1.008 146 H HN -0.088 nan 8.280 nan 0.000 0.340 147 V N 1.013 120.488 119.914 -0.732 0.000 2.231 147 V HA -0.290 3.831 4.120 0.002 0.000 0.248 147 V C 2.311 178.135 176.094 -0.450 0.000 1.054 147 V CA 2.302 64.238 62.300 -0.606 0.000 1.015 147 V CB -0.750 30.733 31.823 -0.567 0.000 0.638 147 V HN 0.571 nan 8.190 nan 0.000 0.444 148 W N 1.174 122.054 121.300 -0.701 0.000 2.379 148 W HA -0.012 4.650 4.660 0.002 0.000 0.307 148 W C -1.069 175.371 176.519 -0.130 0.000 1.200 148 W CA 0.806 57.933 57.345 -0.364 0.000 1.297 148 W CB -1.118 28.175 29.460 -0.277 0.000 1.140 148 W HN 0.293 nan 8.180 nan 0.000 0.507 152 L N 1.770 122.641 121.223 -0.586 0.000 2.083 152 L HA -0.167 4.174 4.340 0.002 0.000 0.209 152 L C 2.396 179.077 176.870 -0.314 0.000 1.083 152 L CA 2.132 56.649 54.840 -0.539 0.000 0.752 152 L CB -0.413 41.423 42.059 -0.372 0.000 0.899 152 L HN 0.233 nan 8.230 nan 0.000 0.433 153 K N -0.354 119.934 120.400 -0.188 0.000 2.057 153 K HA -0.267 4.054 4.320 0.002 0.000 0.207 153 K C 2.358 178.943 176.600 -0.026 0.000 1.049 153 K CA 1.626 57.860 56.287 -0.088 0.000 0.931 153 K CB -0.249 32.224 32.500 -0.045 0.000 0.714 153 K HN 0.138 nan 8.250 nan 0.000 0.440 154 Y N 1.736 121.938 120.300 -0.163 0.000 2.181 154 Y HA -0.149 4.402 4.550 0.002 0.000 0.288 154 Y C 2.023 177.815 175.900 -0.180 0.000 1.146 154 Y CA 1.426 59.460 58.100 -0.109 0.000 1.164 154 Y CB -0.102 38.354 38.460 -0.006 0.000 0.982 154 Y HN 0.019 nan 8.280 nan 0.000 0.515 155 R N 0.120 120.382 120.500 -0.398 0.000 2.115 155 R HA -0.152 4.189 4.340 0.002 0.000 0.230 155 R C 2.541 178.622 176.300 -0.366 0.000 1.111 155 R CA 1.496 57.276 56.100 -0.533 0.000 0.976 155 R CB -1.375 28.546 30.300 -0.632 0.000 0.870 155 R HN 0.625 nan 8.270 nan 0.000 0.445 156 Q N 1.611 121.254 119.800 -0.263 0.000 2.050 156 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 156 Q C 1.065 176.976 176.000 -0.148 0.000 0.980 156 Q CA 1.404 57.097 55.803 -0.183 0.000 0.840 156 Q CB -0.487 28.171 28.738 -0.134 0.000 0.898 156 Q HN 0.583 nan 8.270 nan 0.000 0.424 160 D N -0.150 120.160 120.400 -0.151 0.000 2.368 160 D HA 0.244 4.885 4.640 0.002 0.000 0.218 160 D C 0.422 176.630 176.300 -0.153 0.000 1.112 160 D CA -0.318 53.610 54.000 -0.120 0.000 0.834 160 D CB 0.182 40.940 40.800 -0.070 0.000 0.953 160 D HN 0.460 nan 8.370 nan 0.000 0.505 161 I N 2.237 122.643 120.570 -0.274 0.000 2.618 161 I HA 0.016 4.187 4.170 0.002 0.000 0.284 161 I C 1.700 177.598 176.117 -0.365 0.000 1.146 161 I CA 0.370 61.381 61.300 -0.482 0.000 1.425 161 I CB 0.862 38.340 38.000 -0.869 0.000 1.383 161 I HN 0.114 nan 8.210 nan 0.000 0.562 162 T N 2.008 116.445 114.554 -0.196 0.000 3.065 162 T HA 0.033 4.384 4.350 0.002 0.000 0.252 162 T C 0.073 174.800 174.700 0.044 0.000 1.099 162 T CA -0.384 61.704 62.100 -0.020 0.000 1.063 162 T CB -0.133 68.798 68.868 0.106 0.000 0.948 162 T HN 0.597 nan 8.240 nan 0.000 0.506 163 W N 1.352 122.601 121.300 -0.085 0.000 2.576 163 W HA 0.731 5.392 4.660 0.002 0.000 0.360 163 W C -0.758 175.668 176.519 -0.154 0.000 1.109 163 W CA -1.369 55.914 57.345 -0.104 0.000 1.237 163 W CB 0.901 30.306 29.460 -0.091 0.000 1.369 163 W HN -0.139 nan 8.180 nan 0.000 0.609 164 E N 1.204 121.423 120.200 0.032 0.000 2.376 164 E HA 0.250 4.601 4.350 0.002 0.000 0.266 164 E C -0.786 175.679 176.600 -0.225 0.000 1.009 164 E CA -0.277 56.062 56.400 -0.101 0.000 0.902 164 E CB 1.263 30.942 29.700 -0.035 0.000 0.972 164 E HN 0.309 nan 8.360 nan 0.000 0.439 165 V N 3.740 123.451 119.914 -0.339 0.000 2.540 165 V HA 0.177 4.298 4.120 0.002 0.000 0.302 165 V C -0.179 175.684 176.094 -0.385 0.000 1.035 165 V CA -0.913 61.079 62.300 -0.514 0.000 0.873 165 V CB 1.987 33.335 31.823 -0.792 0.000 0.992 165 V HN 0.407 nan 8.190 nan 0.000 0.428 166 V N 5.348 125.056 119.914 -0.342 0.000 2.348 166 V HA 0.340 4.461 4.120 0.002 0.000 0.270 166 V C -0.687 175.358 176.094 -0.082 0.000 1.037 166 V CA -0.560 61.682 62.300 -0.098 0.000 0.872 166 V CB 0.378 32.229 31.823 0.047 0.000 1.002 166 V HN 0.708 nan 8.190 nan 0.000 0.464 167 Y N 5.449 125.826 120.300 0.129 0.000 2.336 167 Y HA 0.560 5.111 4.550 0.002 0.000 0.335 167 Y C 0.262 176.272 175.900 0.183 0.000 1.046 167 Y CA -0.412 57.800 58.100 0.186 0.000 1.198 167 Y CB 0.860 39.384 38.460 0.107 0.000 1.182 167 Y HN 0.438 nan 8.280 nan 0.000 0.502 168 L N 3.198 124.611 121.223 0.317 0.000 2.334 168 L HA 0.353 4.694 4.340 0.002 0.000 0.276 168 L C -0.422 176.570 176.870 0.203 0.000 1.014 168 L CA -1.069 53.901 54.840 0.216 0.000 0.815 168 L CB 1.452 43.606 42.059 0.159 0.000 1.268 168 L HN 0.513 nan 8.230 nan 0.000 0.428 169 D N 1.809 122.300 120.400 0.152 0.000 2.374 169 D HA 0.117 4.758 4.640 0.002 0.000 0.240 169 D C 1.167 177.530 176.300 0.105 0.000 1.229 169 D CA -0.094 53.985 54.000 0.132 0.000 0.895 169 D CB 1.644 42.509 40.800 0.107 0.000 1.046 169 D HN 0.669 nan 8.370 nan 0.000 0.498 170 G N 2.498 111.364 108.800 0.111 0.000 2.586 170 G HA2 -0.222 3.739 3.960 0.002 0.000 0.215 170 G HA3 -0.222 3.739 3.960 0.002 0.000 0.215 170 G C 1.351 176.290 174.900 0.064 0.000 1.128 170 G CA 1.157 46.306 45.100 0.081 0.000 0.774 170 G HN 0.573 nan 8.290 nan 0.000 0.543 171 T N -1.936 112.659 114.554 0.068 0.000 3.100 171 T HA 0.238 4.589 4.350 0.002 0.000 0.253 171 T C 1.074 175.800 174.700 0.044 0.000 1.118 171 T CA -0.087 62.043 62.100 0.051 0.000 1.058 171 T CB 0.134 69.033 68.868 0.052 0.000 0.953 171 T HN 0.160 nan 8.240 nan 0.000 0.515 172 K N 2.730 123.160 120.400 0.050 0.000 2.276 172 K HA 0.322 4.643 4.320 0.002 0.000 0.259 172 K C 0.721 177.344 176.600 0.039 0.000 1.001 172 K CA -0.179 56.134 56.287 0.044 0.000 0.927 172 K CB 0.553 33.082 32.500 0.048 0.000 0.969 172 K HN 0.445 nan 8.250 nan 0.000 0.490 173 S N 0.772 116.493 115.700 0.035 0.000 2.576 173 S HA -0.018 4.453 4.470 0.002 0.000 0.272 173 S C 0.870 175.496 174.600 0.043 0.000 1.352 173 S CA -0.295 57.925 58.200 0.033 0.000 1.021 173 S CB 0.838 64.055 63.200 0.028 0.000 0.887 173 S HN 0.637 nan 8.310 nan 0.000 0.542 174 E N 0.789 121.013 120.200 0.040 0.000 2.097 174 E HA -0.244 4.107 4.350 0.002 0.000 0.196 174 E C 1.836 178.488 176.600 0.087 0.000 1.000 174 E CA 1.720 58.151 56.400 0.052 0.000 0.804 174 E CB -0.166 29.552 29.700 0.031 0.000 0.740 174 E HN 0.885 nan 8.360 nan 0.000 0.454 175 E N 1.142 121.386 120.200 0.074 0.000 2.107 175 E HA -0.188 4.163 4.350 0.002 0.000 0.191 175 E C 1.708 178.390 176.600 0.136 0.000 0.982 175 E CA 1.272 57.742 56.400 0.118 0.000 0.809 175 E CB -0.092 29.647 29.700 0.065 0.000 0.756 175 E HN 0.106 nan 8.360 nan 0.000 0.459 176 D N -0.059 120.388 120.400 0.078 0.000 2.084 176 D HA -0.160 4.481 4.640 0.002 0.000 0.194 176 D C 1.991 178.317 176.300 0.043 0.000 0.990 176 D CA 1.211 55.242 54.000 0.052 0.000 0.826 176 D CB -0.241 40.584 40.800 0.041 0.000 0.971 176 D HN 0.292 nan 8.370 nan 0.000 0.453 177 L N -0.371 120.886 121.223 0.056 0.000 2.017 177 L HA -0.145 4.196 4.340 0.002 0.000 0.208 177 L C 2.527 179.410 176.870 0.022 0.000 1.073 177 L CA 1.159 56.021 54.840 0.036 0.000 0.745 177 L CB -0.622 41.466 42.059 0.048 0.000 0.894 177 L HN 0.068 nan 8.230 nan 0.000 0.432 178 F N 0.828 120.759 119.950 -0.031 0.000 2.065 178 F HA -0.284 4.244 4.527 0.002 0.000 0.298 178 F C 2.203 177.992 175.800 -0.018 0.000 1.112 178 F CA 1.741 59.719 58.000 -0.037 0.000 1.212 178 F CB -0.437 38.523 39.000 -0.066 0.000 0.975 178 F HN -0.128 nan 8.300 nan 0.000 0.476 179 L N 0.053 121.081 121.223 -0.326 0.000 2.046 179 L HA -0.254 4.087 4.340 0.002 0.000 0.208 179 L C 2.707 179.439 176.870 -0.230 0.000 1.077 179 L CA 1.926 56.552 54.840 -0.356 0.000 0.747 179 L CB -0.969 41.036 42.059 -0.089 0.000 0.896 179 L HN 0.377 nan 8.230 nan 0.000 0.432 180 Q N 0.109 119.826 119.800 -0.138 0.000 2.020 180 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 180 Q C 2.230 178.153 176.000 -0.128 0.000 0.982 180 Q CA 2.203 57.955 55.803 -0.086 0.000 0.838 180 Q CB -0.015 28.701 28.738 -0.037 0.000 0.899 180 Q HN 0.330 nan 8.270 nan 0.000 0.423 181 V N 0.331 120.116 119.914 -0.215 0.000 2.358 181 V HA -0.253 3.868 4.120 0.002 0.000 0.246 181 V C 2.093 178.044 176.094 -0.238 0.000 1.047 181 V CA 1.989 64.098 62.300 -0.318 0.000 1.035 181 V CB -0.936 30.583 31.823 -0.507 0.000 0.658 181 V HN 0.473 nan 8.190 nan 0.000 0.452 182 Y N 1.312 121.341 120.300 -0.451 0.000 2.151 182 Y HA -0.291 4.260 4.550 0.002 0.000 0.284 182 Y C 2.545 178.305 175.900 -0.234 0.000 1.166 182 Y CA 2.281 60.125 58.100 -0.427 0.000 1.163 182 Y CB -0.143 37.809 38.460 -0.846 0.000 0.974 182 Y HN 0.365 nan 8.280 nan 0.000 0.511 183 E N -0.526 119.596 120.200 -0.129 0.000 2.077 183 E HA -0.242 4.109 4.350 0.002 0.000 0.193 183 E C 1.811 178.353 176.600 -0.096 0.000 0.989 183 E CA 1.405 57.752 56.400 -0.089 0.000 0.800 183 E CB -0.242 29.436 29.700 -0.036 0.000 0.746 183 E HN 0.545 nan 8.360 nan 0.000 0.452 184 D N 0.447 120.814 120.400 -0.056 0.000 2.097 184 D HA -0.140 4.501 4.640 0.002 0.000 0.195 184 D C 1.895 178.195 176.300 0.000 0.000 0.989 184 D CA 0.899 54.914 54.000 0.026 0.000 0.827 184 D CB 0.023 40.915 40.800 0.153 0.000 0.966 184 D HN 0.047 nan 8.370 nan 0.000 0.456 185 L N 0.139 121.321 121.223 -0.069 0.000 2.017 185 L HA -0.147 4.194 4.340 0.002 0.000 0.208 185 L C 2.303 179.009 176.870 -0.275 0.000 1.073 185 L CA 0.367 55.127 54.840 -0.133 0.000 0.745 185 L CB -0.357 41.593 42.059 -0.181 0.000 0.894 185 L HN 0.224 nan 8.230 nan 0.000 0.432 186 I N -0.101 120.240 120.570 -0.382 0.000 2.315 186 I HA -0.298 3.873 4.170 0.002 0.000 0.251 186 I C 2.518 178.529 176.117 -0.177 0.000 1.125 186 I CA 1.520 62.630 61.300 -0.317 0.000 1.392 186 I CB -0.994 36.823 38.000 -0.304 0.000 1.065 186 I HN 0.437 nan 8.210 nan 0.000 0.424 187 Q N -0.062 119.664 119.800 -0.123 0.000 2.378 187 Q HA -0.082 4.259 4.340 0.002 0.000 0.205 187 Q C 1.813 177.787 176.000 -0.042 0.000 0.954 187 Q CA 0.741 56.507 55.803 -0.061 0.000 0.901 187 Q CB 0.158 28.880 28.738 -0.027 0.000 0.981 187 Q HN 0.559 nan 8.270 nan 0.000 0.483 188 E N -0.046 120.117 120.200 -0.061 0.000 2.290 188 E HA 0.138 4.489 4.350 0.002 0.000 0.197 188 E C 0.990 177.514 176.600 -0.127 0.000 0.948 188 E CA -0.026 56.373 56.400 -0.002 0.000 0.895 188 E CB 0.421 30.213 29.700 0.153 0.000 0.865 188 E HN 0.236 nan 8.360 nan 0.000 0.486 189 L N 0.000 121.013 121.223 -0.350 0.000 2.949 189 L HA 0.000 4.341 4.340 0.002 0.000 0.249 189 L CA 0.000 54.566 54.840 -0.457 0.000 0.813 189 L CB 0.000 41.759 42.059 -0.500 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502