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 1vqo_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 R N 0.895 121.440 120.500 0.074 0.000 2.623 2 R HA 0.380 4.720 4.340 0.000 0.000 0.271 2 R C 0.834 177.219 176.300 0.142 0.000 1.043 2 R CA 0.703 56.853 56.100 0.083 0.000 1.083 2 R CB 0.526 30.859 30.300 0.055 0.000 0.974 2 R HN 0.915 nan 8.270 nan 0.000 0.436 3 S N 1.323 117.106 115.700 0.139 0.000 2.632 3 S HA 0.242 4.712 4.470 0.000 0.000 0.267 3 S C 1.187 175.903 174.600 0.194 0.000 1.276 3 S CA -0.351 57.944 58.200 0.159 0.000 0.998 3 S CB 1.757 65.114 63.200 0.262 0.000 0.953 3 S HN 0.680 nan 8.310 nan 0.000 0.547 4 A N 0.878 123.699 122.820 0.001 0.000 1.930 4 A HA 0.035 4.355 4.320 0.000 0.000 0.217 4 A C 1.787 179.422 177.584 0.085 0.000 1.175 4 A CA 1.181 53.208 52.037 -0.016 0.000 0.627 4 A CB -1.401 17.425 19.000 -0.291 0.000 0.815 4 A HN 0.927 nan 8.150 nan 0.000 0.443 5 Y N 1.467 121.854 120.300 0.145 0.000 2.151 5 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 5 Y C 3.096 179.053 175.900 0.095 0.000 1.166 5 Y CA 1.642 59.800 58.100 0.097 0.000 1.163 5 Y CB -0.625 37.864 38.460 0.049 0.000 0.974 5 Y HN 0.492 nan 8.280 nan 0.000 0.511 6 S N -0.514 115.318 115.700 0.220 0.000 2.407 6 S HA -0.305 4.165 4.470 0.000 0.000 0.235 6 S C 1.609 176.187 174.600 -0.036 0.000 1.036 6 S CA 1.639 59.861 58.200 0.037 0.000 1.013 6 S CB -1.136 62.010 63.200 -0.089 0.000 0.820 6 S HN 0.535 nan 8.310 nan 0.000 0.476 7 Y N 1.536 121.876 120.300 0.065 0.000 2.263 7 Y HA 0.201 4.751 4.550 0.000 0.000 0.292 7 Y C 2.313 178.267 175.900 0.090 0.000 1.130 7 Y CA 0.746 58.879 58.100 0.055 0.000 1.179 7 Y CB -0.409 38.066 38.460 0.025 0.000 0.998 7 Y HN 0.261 nan 8.280 nan 0.000 0.532 8 I N -0.442 120.283 120.570 0.258 0.000 2.252 8 I HA -0.267 3.903 4.170 0.000 0.000 0.245 8 I C 2.598 178.872 176.117 0.262 0.000 1.102 8 I CA 1.221 62.673 61.300 0.254 0.000 1.385 8 I CB -0.371 37.749 38.000 0.200 0.000 1.064 8 I HN 0.082 nan 8.210 nan 0.000 0.414 9 R N 1.108 121.708 120.500 0.167 0.000 2.080 9 R HA -0.246 4.094 4.340 0.000 0.000 0.236 9 R C 2.198 178.582 176.300 0.139 0.000 1.137 9 R CA 2.140 58.316 56.100 0.127 0.000 0.943 9 R CB -0.344 29.992 30.300 0.061 0.000 0.846 9 R HN 0.315 nan 8.270 nan 0.000 0.431 10 D N -0.363 120.084 120.400 0.078 0.000 2.218 10 D HA -0.120 4.521 4.640 0.000 0.000 0.204 10 D C 1.529 177.869 176.300 0.067 0.000 0.976 10 D CA 1.199 55.223 54.000 0.040 0.000 0.853 10 D CB 0.146 40.921 40.800 -0.041 0.000 0.939 10 D HN 0.425 nan 8.370 nan 0.000 0.481 11 A N -0.065 122.821 122.820 0.110 0.000 1.898 11 A HA -0.149 4.171 4.320 0.000 0.000 0.216 11 A C 1.765 179.321 177.584 -0.047 0.000 1.181 11 A CA 0.716 52.776 52.037 0.038 0.000 0.620 11 A CB -1.218 17.823 19.000 0.068 0.000 0.819 11 A HN 0.325 nan 8.150 nan 0.000 0.442 12 W N 0.979 122.293 121.300 0.024 0.000 2.961 12 W HA 0.119 4.779 4.660 -0.000 0.000 0.240 12 W C 1.674 178.207 176.519 0.023 0.000 1.305 12 W CA 0.686 58.047 57.345 0.026 0.000 1.465 12 W CB 0.019 29.491 29.460 0.020 0.000 1.135 12 W HN 0.494 nan 8.180 nan 0.000 0.688 13 E N -0.286 119.991 120.200 0.128 0.000 2.299 13 E HA -0.035 4.315 4.350 0.000 0.000 0.193 13 E C 0.312 176.935 176.600 0.038 0.000 0.998 13 E CA 0.627 57.080 56.400 0.088 0.000 0.851 13 E CB -0.017 29.716 29.700 0.055 0.000 0.795 13 E HN 0.173 nan 8.360 nan 0.000 0.492 14 N N 0.874 119.563 118.700 -0.018 0.000 2.711 14 N HA 0.087 4.827 4.740 0.000 0.000 0.263 14 N C -2.281 173.146 175.510 -0.138 0.000 1.667 14 N CA -0.781 52.237 53.050 -0.052 0.000 0.785 14 N CB 1.334 39.796 38.487 -0.041 0.000 1.231 14 N HN 0.024 nan 8.380 nan 0.000 0.503 15 P HA -0.069 nan 4.420 nan 0.000 0.229 15 P C 1.064 178.226 177.300 -0.230 0.000 1.150 15 P CA 0.854 63.727 63.100 -0.379 0.000 0.765 15 P CB 0.165 31.607 31.700 -0.431 0.000 0.783 16 G N -1.240 107.483 108.800 -0.128 0.000 3.126 16 G HA2 0.063 4.023 3.960 0.000 0.000 0.224 16 G HA3 0.063 4.023 3.960 0.000 0.000 0.224 16 G C -0.038 174.814 174.900 -0.080 0.000 1.142 16 G CA -0.077 44.974 45.100 -0.083 0.000 0.759 16 G HN 0.187 nan 8.290 nan 0.000 0.550 17 D N -0.598 119.745 120.400 -0.096 0.000 2.477 17 D HA 0.522 5.162 4.640 0.000 0.000 0.234 17 D C 0.853 177.099 176.300 -0.090 0.000 1.048 17 D CA 0.549 54.502 54.000 -0.079 0.000 0.959 17 D CB 1.843 42.608 40.800 -0.059 0.000 1.408 17 D HN 0.279 nan 8.370 nan 0.000 0.496 18 G N 0.665 109.422 108.800 -0.072 0.000 2.641 18 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 18 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 18 G C 0.836 175.691 174.900 -0.075 0.000 1.315 18 G CA 0.389 45.449 45.100 -0.065 0.000 0.907 18 G HN 0.542 nan 8.290 nan 0.000 0.572 19 Q N -1.015 118.749 119.800 -0.060 0.000 2.112 19 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 19 Q C 2.799 178.754 176.000 -0.076 0.000 0.987 19 Q CA 1.821 57.591 55.803 -0.055 0.000 0.858 19 Q CB -0.200 28.519 28.738 -0.032 0.000 0.905 19 Q HN 0.551 nan 8.270 nan 0.000 0.420 20 L N 0.981 122.135 121.223 -0.115 0.000 2.043 20 L HA -0.204 4.136 4.340 0.000 0.000 0.212 20 L C 2.227 178.984 176.870 -0.188 0.000 1.075 20 L CA 2.209 56.931 54.840 -0.196 0.000 0.752 20 L CB -1.021 40.820 42.059 -0.362 0.000 0.891 20 L HN 0.165 nan 8.230 nan 0.000 0.432 21 A N -0.887 121.840 122.820 -0.155 0.000 1.883 21 A HA -0.310 4.010 4.320 0.000 0.000 0.217 21 A C 2.352 179.904 177.584 -0.052 0.000 1.186 21 A CA 1.999 53.969 52.037 -0.112 0.000 0.624 21 A CB -0.798 18.145 19.000 -0.097 0.000 0.822 21 A HN 0.631 nan 8.150 nan 0.000 0.444 22 E N -0.414 119.753 120.200 -0.054 0.000 2.110 22 E HA -0.138 4.212 4.350 0.000 0.000 0.193 22 E C 1.966 178.601 176.600 0.058 0.000 0.988 22 E CA 0.858 57.254 56.400 -0.007 0.000 0.804 22 E CB -0.186 29.486 29.700 -0.047 0.000 0.745 22 E HN 0.631 nan 8.360 nan 0.000 0.458 23 L N 0.622 121.836 121.223 -0.014 0.000 1.994 23 L HA -0.243 4.097 4.340 0.000 0.000 0.208 23 L C 2.802 179.608 176.870 -0.106 0.000 1.071 23 L CA 1.152 55.970 54.840 -0.037 0.000 0.745 23 L CB -0.407 41.629 42.059 -0.039 0.000 0.892 23 L HN 0.241 nan 8.230 nan 0.000 0.431 24 Q N -1.015 118.703 119.800 -0.137 0.000 2.096 24 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 24 Q C 1.877 177.748 176.000 -0.214 0.000 0.982 24 Q CA 2.053 57.714 55.803 -0.238 0.000 0.850 24 Q CB -0.640 27.993 28.738 -0.175 0.000 0.901 24 Q HN 0.614 nan 8.270 nan 0.000 0.422 25 W N 1.784 122.954 121.300 -0.218 0.000 2.342 25 W HA -0.229 4.431 4.660 -0.000 0.000 0.297 25 W C 1.997 178.398 176.519 -0.197 0.000 1.213 25 W CA 1.832 59.074 57.345 -0.171 0.000 1.251 25 W CB 0.012 29.401 29.460 -0.118 0.000 1.136 25 W HN 0.222 nan 8.180 nan 0.000 0.526 26 Q N -0.443 119.296 119.800 -0.103 0.000 2.033 26 Q HA -0.103 4.237 4.340 0.000 0.000 0.196 26 Q C 2.358 178.100 176.000 -0.430 0.000 0.970 26 Q CA 1.495 57.140 55.803 -0.264 0.000 0.828 26 Q CB -0.339 28.384 28.738 -0.024 0.000 0.895 26 Q HN 0.221 nan 8.270 nan 0.000 0.440 27 R N 0.652 120.854 120.500 -0.496 0.000 2.094 27 R HA -0.198 4.142 4.340 0.000 0.000 0.239 27 R C 2.302 177.889 176.300 -1.188 0.000 1.137 27 R CA 1.728 57.338 56.100 -0.817 0.000 0.943 27 R CB -0.265 29.395 30.300 -1.067 0.000 0.850 27 R HN 0.328 nan 8.270 nan 0.000 0.433 28 Q N 0.437 119.536 119.800 -1.168 0.000 2.197 28 Q HA -0.259 4.081 4.340 0.000 0.000 0.207 28 Q C 2.145 177.859 176.000 -0.478 0.000 0.984 28 Q CA 1.572 56.813 55.803 -0.936 0.000 0.869 28 Q CB -0.078 28.308 28.738 -0.586 0.000 0.906 28 Q HN 0.493 nan 8.270 nan 0.000 0.426 29 Q N 0.247 119.768 119.800 -0.466 0.000 2.124 29 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 29 Q C 1.708 177.601 176.000 -0.179 0.000 0.977 29 Q CA 1.309 56.925 55.803 -0.312 0.000 0.850 29 Q CB 0.050 28.546 28.738 -0.403 0.000 0.901 29 Q HN 0.461 nan 8.270 nan 0.000 0.429 30 E N -0.531 119.544 120.200 -0.207 0.000 2.076 30 E HA -0.136 4.214 4.350 0.000 0.000 0.190 30 E C 1.709 178.380 176.600 0.120 0.000 0.979 30 E CA 0.566 56.940 56.400 -0.044 0.000 0.807 30 E CB -0.006 29.676 29.700 -0.031 0.000 0.761 30 E HN 0.392 nan 8.360 nan 0.000 0.454 31 W N 1.498 122.686 121.300 -0.185 0.000 2.338 31 W HA -0.119 4.541 4.660 -0.000 0.000 0.304 31 W C 2.094 178.659 176.519 0.077 0.000 1.212 31 W CA 0.703 57.940 57.345 -0.179 0.000 1.264 31 W CB -0.913 28.133 29.460 -0.691 0.000 1.142 31 W HN 0.050 nan 8.180 nan 0.000 0.512 32 R N -0.008 120.695 120.500 0.339 0.000 2.200 32 R HA -0.137 4.203 4.340 0.000 0.000 0.234 32 R C 1.292 177.714 176.300 0.204 0.000 1.127 32 R CA 1.276 57.579 56.100 0.339 0.000 0.989 32 R CB -0.401 30.034 30.300 0.226 0.000 0.869 32 R HN 0.158 nan 8.270 nan 0.000 0.459 33 N N 0.512 119.301 118.700 0.148 0.000 2.280 33 N HA 0.019 4.759 4.740 0.000 0.000 0.192 33 N C -0.318 175.254 175.510 0.104 0.000 1.109 33 N CA 0.369 53.479 53.050 0.099 0.000 0.855 33 N CB 0.510 39.031 38.487 0.057 0.000 0.974 33 N HN 0.368 nan 8.380 nan 0.000 0.482 34 E N -0.282 120.006 120.200 0.146 0.000 2.267 34 E HA 0.461 4.811 4.350 0.000 0.000 0.258 34 E C 0.761 177.429 176.600 0.112 0.000 1.074 34 E CA -0.876 55.594 56.400 0.116 0.000 0.915 34 E CB 1.021 30.789 29.700 0.114 0.000 1.186 34 E HN 0.015 nan 8.360 nan 0.000 0.439 35 G N -0.199 108.646 108.800 0.075 0.000 2.468 35 G HA2 0.203 4.163 3.960 0.000 0.000 0.264 35 G HA3 0.203 4.163 3.960 0.000 0.000 0.264 35 G C 0.634 175.576 174.900 0.070 0.000 1.460 35 G CA 0.338 45.473 45.100 0.059 0.000 1.060 35 G HN 0.502 nan 8.290 nan 0.000 0.543 36 A N -2.023 120.820 122.820 0.038 0.000 1.984 36 A HA 0.441 4.761 4.320 0.000 0.000 0.214 36 A C 0.554 178.156 177.584 0.031 0.000 1.173 36 A CA 0.955 53.010 52.037 0.031 0.000 0.673 36 A CB 0.090 19.093 19.000 0.006 0.000 0.830 36 A HN 0.641 nan 8.150 nan 0.000 0.453 37 V N 1.781 121.705 119.914 0.017 0.000 2.419 37 V HA 0.350 4.470 4.120 0.000 0.000 0.287 37 V C -1.469 174.643 176.094 0.030 0.000 1.017 37 V CA -0.805 61.510 62.300 0.025 0.000 0.844 37 V CB 1.481 33.302 31.823 -0.003 0.000 1.011 37 V HN 0.307 nan 8.190 nan 0.000 0.429 38 E N 3.608 123.829 120.200 0.036 0.000 2.129 38 E HA 0.380 4.730 4.350 0.000 0.000 0.268 38 E C -0.222 176.417 176.600 0.064 0.000 0.900 38 E CA -0.698 55.723 56.400 0.034 0.000 0.755 38 E CB 2.518 32.211 29.700 -0.013 0.000 1.117 38 E HN 0.625 nan 8.360 nan 0.000 0.410 39 R N 3.783 124.364 120.500 0.136 0.000 2.543 39 R HA 0.315 4.655 4.340 0.000 0.000 0.277 39 R C 0.102 176.430 176.300 0.046 0.000 1.074 39 R CA -0.085 56.099 56.100 0.140 0.000 1.076 39 R CB 0.318 30.749 30.300 0.219 0.000 0.993 39 R HN 0.599 nan 8.270 nan 0.000 0.459 40 I N 0.280 120.854 120.570 0.006 0.000 2.647 40 I HA 0.313 4.483 4.170 0.000 0.000 0.295 40 I C 0.063 176.185 176.117 0.008 0.000 1.078 40 I CA -0.888 60.411 61.300 -0.002 0.000 1.048 40 I CB 2.516 40.494 38.000 -0.035 0.000 1.239 40 I HN 0.698 nan 8.210 nan 0.000 0.421 41 E N 3.006 123.220 120.200 0.024 0.000 2.347 41 E HA 0.072 4.422 4.350 0.000 0.000 0.196 41 E C -0.204 176.428 176.600 0.053 0.000 1.008 41 E CA 0.610 57.032 56.400 0.037 0.000 0.852 41 E CB 0.312 30.035 29.700 0.038 0.000 0.783 41 E HN 0.424 nan 8.360 nan 0.000 0.505 42 R N 0.482 121.000 120.500 0.030 0.000 2.584 42 R HA 0.319 4.659 4.340 0.000 0.000 0.276 42 R C -2.836 173.436 176.300 -0.046 0.000 1.046 42 R CA -2.228 53.881 56.100 0.014 0.000 0.906 42 R CB 1.315 31.637 30.300 0.037 0.000 1.215 42 R HN -0.114 nan 8.270 nan 0.000 0.449 43 P HA 0.102 nan 4.420 nan 0.000 0.268 43 P C 0.477 177.742 177.300 -0.059 0.000 1.205 43 P CA 0.074 63.090 63.100 -0.140 0.000 0.771 43 P CB 0.664 32.150 31.700 -0.358 0.000 0.858 44 T N 1.826 116.386 114.554 0.011 0.000 2.951 44 T HA -0.045 4.305 4.350 0.000 0.000 0.268 44 T C 0.705 175.360 174.700 -0.074 0.000 1.073 44 T CA 1.160 63.289 62.100 0.049 0.000 1.134 44 T CB -0.170 68.791 68.868 0.154 0.000 0.884 44 T HN 0.355 nan 8.240 nan 0.000 0.479 45 R N 1.099 121.432 120.500 -0.279 0.000 2.724 45 R HA 0.392 4.732 4.340 0.000 0.000 0.284 45 R C 0.915 176.953 176.300 -0.437 0.000 1.481 45 R CA -0.223 55.567 56.100 -0.517 0.000 1.652 45 R CB 0.210 29.900 30.300 -1.017 0.000 1.175 45 R HN 0.194 nan 8.270 nan 0.000 0.613 46 L N 1.810 122.908 121.223 -0.209 0.000 2.010 46 L HA -0.358 3.982 4.340 0.000 0.000 0.219 46 L C 2.082 178.867 176.870 -0.142 0.000 1.077 46 L CA 2.322 57.078 54.840 -0.139 0.000 0.773 46 L CB -0.179 41.925 42.059 0.075 0.000 0.892 46 L HN 0.645 nan 8.230 nan 0.000 0.436 47 D N -0.314 120.050 120.400 -0.060 0.000 2.106 47 D HA -0.320 4.320 4.640 0.000 0.000 0.191 47 D C 1.969 178.140 176.300 -0.215 0.000 0.997 47 D CA 1.796 55.737 54.000 -0.099 0.000 0.834 47 D CB -0.329 40.483 40.800 0.020 0.000 0.956 47 D HN 0.174 nan 8.370 nan 0.000 0.448 48 K N 1.310 121.511 120.400 -0.331 0.000 2.026 48 K HA -0.034 4.286 4.320 0.000 0.000 0.208 48 K C 2.254 178.639 176.600 -0.358 0.000 1.048 48 K CA 1.987 58.024 56.287 -0.417 0.000 0.929 48 K CB -0.829 31.218 32.500 -0.755 0.000 0.713 48 K HN 0.186 nan 8.250 nan 0.000 0.439 49 A N 0.908 123.467 122.820 -0.435 0.000 1.883 49 A HA -0.184 4.136 4.320 0.000 0.000 0.217 49 A C 2.176 179.767 177.584 0.012 0.000 1.186 49 A CA 1.875 53.816 52.037 -0.160 0.000 0.624 49 A CB -0.554 18.239 19.000 -0.345 0.000 0.822 49 A HN 0.372 nan 8.150 nan 0.000 0.444 50 R N -0.758 119.727 120.500 -0.026 0.000 2.096 50 R HA -0.102 4.238 4.340 0.000 0.000 0.235 50 R C 2.595 178.875 176.300 -0.033 0.000 1.127 50 R CA 1.404 57.521 56.100 0.028 0.000 0.968 50 R CB -0.447 29.771 30.300 -0.137 0.000 0.861 50 R HN 0.547 nan 8.270 nan 0.000 0.440 51 S N 0.798 116.447 115.700 -0.086 0.000 2.382 51 S HA -0.149 4.321 4.470 0.000 0.000 0.228 51 S C 1.669 176.262 174.600 -0.012 0.000 1.027 51 S CA 1.208 59.369 58.200 -0.064 0.000 0.991 51 S CB 0.064 63.215 63.200 -0.082 0.000 0.823 51 S HN 0.347 nan 8.310 nan 0.000 0.469 52 Q N -0.627 119.183 119.800 0.016 0.000 2.444 52 Q HA 0.227 4.567 4.340 0.000 0.000 0.206 52 Q C 1.251 177.307 176.000 0.094 0.000 0.948 52 Q CA 0.466 56.307 55.803 0.062 0.000 0.946 52 Q CB 0.367 29.165 28.738 0.099 0.000 1.027 52 Q HN 0.703 nan 8.270 nan 0.000 0.513 53 G N 0.440 109.294 108.800 0.090 0.000 2.192 53 G HA2 -0.290 3.670 3.960 0.000 0.000 0.193 53 G HA3 -0.290 3.670 3.960 0.000 0.000 0.193 53 G C -0.240 174.719 174.900 0.098 0.000 0.999 53 G CA -0.316 44.843 45.100 0.098 0.000 0.659 53 G HN 0.414 nan 8.290 nan 0.000 0.503 54 Y N 2.127 122.424 120.300 -0.006 0.000 2.578 54 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 54 Y C 0.390 176.271 175.900 -0.032 0.000 1.231 54 Y CA 0.581 58.670 58.100 -0.018 0.000 1.461 54 Y CB 0.550 39.005 38.460 -0.008 0.000 1.323 54 Y HN 0.152 nan 8.280 nan 0.000 0.590 55 K N 3.683 123.551 120.400 -0.887 0.000 2.502 55 K HA 0.626 4.946 4.320 0.000 0.000 0.257 55 K C -1.484 174.541 176.600 -0.959 0.000 0.938 55 K CA -0.951 54.918 56.287 -0.696 0.000 0.819 55 K CB 1.982 34.282 32.500 -0.334 0.000 1.333 55 K HN 0.693 nan 8.250 nan 0.000 0.434 56 A N 3.199 125.697 122.820 -0.537 0.000 2.805 56 A HA 0.233 4.553 4.320 0.000 0.000 0.301 56 A C -0.300 177.153 177.584 -0.218 0.000 1.557 56 A CA 0.385 52.242 52.037 -0.300 0.000 1.254 56 A CB -0.369 18.588 19.000 -0.073 0.000 1.114 56 A HN 0.652 nan 8.150 nan 0.000 0.553 57 K N 1.362 121.612 120.400 -0.251 0.000 2.555 57 K HA 0.328 4.648 4.320 0.000 0.000 0.279 57 K C -0.893 175.572 176.600 -0.224 0.000 0.986 57 K CA -0.673 55.492 56.287 -0.203 0.000 0.880 57 K CB 1.184 33.561 32.500 -0.205 0.000 1.474 57 K HN 0.639 nan 8.250 nan 0.000 0.433 58 Q N 0.368 120.013 119.800 -0.259 0.000 2.311 58 Q HA 0.264 4.604 4.340 0.000 0.000 0.272 58 Q C 0.600 176.306 176.000 -0.490 0.000 1.012 58 Q CA 1.276 56.845 55.803 -0.391 0.000 0.891 58 Q CB 0.821 29.230 28.738 -0.547 0.000 1.201 58 Q HN 0.927 nan 8.270 nan 0.000 0.391 59 G N 1.183 109.762 108.800 -0.369 0.000 2.176 59 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 59 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 59 G C -0.090 174.699 174.900 -0.186 0.000 0.986 59 G CA -0.190 44.761 45.100 -0.249 0.000 0.643 59 G HN 0.476 nan 8.290 nan 0.000 0.522 60 V N 1.571 121.370 119.914 -0.192 0.000 2.370 60 V HA 0.745 4.865 4.120 0.000 0.000 0.283 60 V C 0.013 176.041 176.094 -0.110 0.000 1.023 60 V CA -0.559 61.644 62.300 -0.161 0.000 0.857 60 V CB 1.359 33.043 31.823 -0.231 0.000 0.985 60 V HN 0.273 nan 8.190 nan 0.000 0.443 61 I N 5.042 125.539 120.570 -0.122 0.000 2.646 61 I HA 0.616 4.786 4.170 0.000 0.000 0.299 61 I C -0.336 175.702 176.117 -0.131 0.000 1.036 61 I CA -0.510 60.695 61.300 -0.158 0.000 1.074 61 I CB 2.319 40.111 38.000 -0.348 0.000 1.258 61 I HN 0.281 nan 8.210 nan 0.000 0.430 62 V N 3.915 123.767 119.914 -0.103 0.000 2.588 62 V HA 0.927 5.047 4.120 0.000 0.000 0.304 62 V C -0.448 175.576 176.094 -0.117 0.000 1.042 62 V CA -0.650 61.591 62.300 -0.098 0.000 0.877 62 V CB 1.571 33.363 31.823 -0.052 0.000 0.996 62 V HN 0.864 nan 8.190 nan 0.000 0.425 63 A N 4.423 127.171 122.820 -0.120 0.000 2.422 63 A HA 0.831 5.151 4.320 0.000 0.000 0.302 63 A C -0.663 176.872 177.584 -0.081 0.000 1.041 63 A CA -0.787 51.228 52.037 -0.037 0.000 0.708 63 A CB 1.646 20.720 19.000 0.123 0.000 1.257 63 A HN 0.812 nan 8.150 nan 0.000 0.414 64 R N 1.712 122.152 120.500 -0.100 0.000 2.368 64 R HA 0.668 5.008 4.340 0.000 0.000 0.302 64 R C -1.517 174.760 176.300 -0.038 0.000 1.002 64 R CA -0.206 55.801 56.100 -0.155 0.000 0.929 64 R CB 1.094 31.181 30.300 -0.355 0.000 1.073 64 R HN 0.494 nan 8.270 nan 0.000 0.464 65 V N 3.236 123.161 119.914 0.019 0.000 2.656 65 V HA 0.348 4.468 4.120 0.000 0.000 0.307 65 V C -0.511 175.636 176.094 0.088 0.000 1.051 65 V CA -0.796 61.539 62.300 0.057 0.000 0.893 65 V CB 1.917 33.756 31.823 0.027 0.000 0.999 65 V HN 0.966 nan 8.190 nan 0.000 0.426 66 S N 3.612 119.328 115.700 0.028 0.000 2.501 66 S HA 0.900 5.370 4.470 0.000 0.000 0.301 66 S C -0.941 173.563 174.600 -0.161 0.000 1.096 66 S CA -0.625 57.450 58.200 -0.208 0.000 1.063 66 S CB 1.893 64.897 63.200 -0.328 0.000 1.042 66 S HN 0.508 nan 8.310 nan 0.000 0.494 67 V N 3.383 123.175 119.914 -0.203 0.000 2.789 67 V HA 0.582 4.702 4.120 0.000 0.000 0.311 67 V C 0.013 176.017 176.094 -0.150 0.000 1.073 67 V CA -1.145 61.081 62.300 -0.124 0.000 0.921 67 V CB 2.006 33.790 31.823 -0.065 0.000 1.009 67 V HN 1.107 nan 8.190 nan 0.000 0.426 68 R N 3.230 123.667 120.500 -0.105 0.000 2.640 68 R HA 0.192 4.532 4.340 0.000 0.000 0.270 68 R C -0.408 175.849 176.300 -0.073 0.000 1.024 68 R CA 0.114 56.159 56.100 -0.092 0.000 1.085 68 R CB 0.044 30.310 30.300 -0.057 0.000 0.963 68 R HN 0.692 nan 8.270 nan 0.000 0.426 69 K N 1.135 121.492 120.400 -0.070 0.000 2.102 69 K HA 0.487 4.807 4.320 0.000 0.000 0.244 69 K C 0.236 176.823 176.600 -0.022 0.000 1.021 69 K CA 0.472 56.735 56.287 -0.041 0.000 0.913 69 K CB 0.597 33.075 32.500 -0.036 0.000 1.062 69 K HN 0.939 nan 8.250 nan 0.000 0.485 70 G N 0.095 108.890 108.800 -0.008 0.000 2.549 70 G HA2 -0.201 3.759 3.960 0.000 0.000 0.404 70 G HA3 -0.201 3.759 3.960 0.000 0.000 0.404 70 G C -0.199 174.701 174.900 -0.000 0.000 1.292 70 G CA -0.333 44.766 45.100 -0.002 0.000 0.935 70 G HN 0.702 nan 8.290 nan 0.000 0.512 71 S N -0.148 115.553 115.700 0.002 0.000 2.596 71 S HA 0.768 5.238 4.470 0.000 0.000 0.262 71 S C 1.087 175.688 174.600 0.001 0.000 1.218 71 S CA 0.807 59.009 58.200 0.003 0.000 0.998 71 S CB 0.640 63.843 63.200 0.006 0.000 1.060 71 S HN 2.472 nan 8.310 nan 0.000 0.552 72 A N 0.219 123.041 122.820 0.003 0.000 2.477 72 A HA 0.473 4.793 4.320 0.000 0.000 0.246 72 A C 0.133 177.718 177.584 0.002 0.000 1.078 72 A CA -0.412 51.627 52.037 0.003 0.000 0.770 72 A CB -0.343 18.661 19.000 0.006 0.000 1.011 72 A HN 0.630 nan 8.150 nan 0.000 0.494 73 R N 1.526 122.026 120.500 0.000 0.000 3.657 73 R HA 0.219 4.559 4.340 0.000 0.000 0.220 73 R C -0.001 176.301 176.300 0.002 0.000 1.548 73 R CA 0.282 56.382 56.100 -0.000 0.000 1.465 73 R CB -0.121 30.177 30.300 -0.004 0.000 1.330 73 R HN 0.688 nan 8.270 nan 0.000 0.707 74 K N 1.122 121.525 120.400 0.005 0.000 2.123 74 K HA 0.390 4.710 4.320 0.000 0.000 0.259 74 K C -0.399 176.205 176.600 0.008 0.000 0.960 74 K CA -0.747 55.545 56.287 0.009 0.000 0.872 74 K CB 1.074 33.583 32.500 0.015 0.000 1.079 74 K HN 0.280 nan 8.250 nan 0.000 0.440 75 R N 2.792 123.297 120.500 0.007 0.000 2.297 75 R HA 0.197 4.537 4.340 0.000 0.000 0.308 75 R C 0.046 176.349 176.300 0.004 0.000 1.029 75 R CA -0.675 55.424 56.100 -0.001 0.000 0.929 75 R CB 1.215 31.512 30.300 -0.005 0.000 1.046 75 R HN 0.530 nan 8.270 nan 0.000 0.461 76 R N 3.261 123.751 120.500 -0.017 0.000 2.679 76 R HA -0.045 4.295 4.340 0.000 0.000 0.268 76 R C 0.319 176.570 176.300 -0.082 0.000 1.044 76 R CA -0.299 55.780 56.100 -0.035 0.000 1.105 76 R CB 0.482 30.721 30.300 -0.102 0.000 0.989 76 R HN 0.689 nan 8.270 nan 0.000 0.447 77 H N 3.015 122.085 119.070 -0.000 0.000 3.094 77 H HA -0.029 4.527 4.556 0.000 0.000 0.320 77 H C -0.612 174.715 175.328 -0.000 0.000 1.000 77 H CA 0.494 56.541 56.048 -0.000 0.000 1.413 77 H CB 0.590 30.352 29.762 0.000 0.000 1.405 77 H HN 0.587 nan 8.280 nan 0.000 0.586 78 K N 2.140 122.536 120.400 -0.007 0.000 2.372 78 K HA 0.385 4.705 4.320 0.000 0.000 0.200 78 K C 0.018 176.639 176.600 0.036 0.000 1.022 78 K CA 0.155 56.421 56.287 -0.036 0.000 1.125 78 K CB 0.808 33.292 32.500 -0.026 0.000 0.855 78 K HN 0.703 nan 8.250 nan 0.000 0.524 79 A N 0.167 123.060 122.820 0.122 0.000 2.524 79 A HA 0.681 5.001 4.320 0.000 0.000 0.286 79 A C -0.377 177.309 177.584 0.171 0.000 1.203 79 A CA -0.638 51.465 52.037 0.110 0.000 0.736 79 A CB 0.652 19.691 19.000 0.066 0.000 1.322 79 A HN 0.138 nan 8.150 nan 0.000 0.424 80 G N -0.197 108.654 108.800 0.085 0.000 2.340 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.245 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.245 80 G C -0.315 174.569 174.900 -0.028 0.000 1.294 80 G CA 0.148 45.274 45.100 0.043 0.000 0.896 80 G HN 0.607 nan 8.290 nan 0.000 0.522 81 R N -0.123 120.300 120.500 -0.128 0.000 2.651 81 R HA 0.338 4.678 4.340 0.000 0.000 0.278 81 R C 0.139 176.339 176.300 -0.167 0.000 1.010 81 R CA -0.878 55.102 56.100 -0.200 0.000 0.896 81 R CB 1.489 31.538 30.300 -0.419 0.000 1.211 81 R HN 0.803 nan 8.270 nan 0.000 0.456 82 R N 1.075 121.509 120.500 -0.110 0.000 2.539 82 R HA 0.182 4.522 4.340 0.000 0.000 0.275 82 R C 0.698 176.943 176.300 -0.092 0.000 1.077 82 R CA 0.289 56.342 56.100 -0.078 0.000 1.097 82 R CB 0.817 31.088 30.300 -0.050 0.000 1.018 82 R HN 0.840 nan 8.270 nan 0.000 0.483 83 S N 1.648 117.308 115.700 -0.067 0.000 2.414 83 S HA -0.303 4.167 4.470 0.000 0.000 0.241 83 S C 1.669 176.237 174.600 -0.052 0.000 1.079 83 S CA 1.546 59.714 58.200 -0.054 0.000 1.087 83 S CB -0.317 62.866 63.200 -0.028 0.000 0.927 83 S HN 0.716 nan 8.310 nan 0.000 0.456 84 K N 1.108 121.481 120.400 -0.045 0.000 2.152 84 K HA 0.009 4.329 4.320 0.000 0.000 0.206 84 K C 1.166 177.741 176.600 -0.042 0.000 1.048 84 K CA 0.945 57.211 56.287 -0.034 0.000 0.933 84 K CB -0.206 32.277 32.500 -0.027 0.000 0.721 84 K HN 0.386 nan 8.250 nan 0.000 0.447 85 R N 0.445 120.902 120.500 -0.070 0.000 2.609 85 R HA 0.158 4.498 4.340 0.000 0.000 0.326 85 R C 0.919 177.142 176.300 -0.128 0.000 1.090 85 R CA 0.055 56.108 56.100 -0.077 0.000 1.072 85 R CB 0.384 30.639 30.300 -0.075 0.000 1.330 85 R HN 0.299 nan 8.270 nan 0.000 0.572 86 Q N -0.408 119.319 119.800 -0.122 0.000 2.317 86 Q HA 0.164 4.504 4.340 0.000 0.000 0.220 86 Q C 0.768 176.805 176.000 0.062 0.000 0.873 86 Q CA -0.003 55.731 55.803 -0.114 0.000 0.936 86 Q CB 0.934 29.593 28.738 -0.131 0.000 1.105 86 Q HN 0.272 nan 8.270 nan 0.000 0.520 87 G N 0.086 108.902 108.800 0.026 0.000 2.562 87 G HA2 0.167 4.127 3.960 0.000 0.000 0.233 87 G HA3 0.167 4.127 3.960 0.000 0.000 0.233 87 G C 0.472 175.404 174.900 0.054 0.000 1.266 87 G CA -0.107 45.016 45.100 0.037 0.000 0.852 87 G HN 0.103 nan 8.290 nan 0.000 0.581 88 V N 0.548 120.488 119.914 0.044 0.000 3.154 88 V HA -0.008 4.112 4.120 0.000 0.000 0.221 88 V C 2.496 178.604 176.094 0.024 0.000 1.504 88 V CA 1.288 63.611 62.300 0.038 0.000 1.243 88 V CB -0.202 31.645 31.823 0.041 0.000 1.115 88 V HN 0.701 nan 8.190 nan 0.000 0.481 89 T N 1.073 115.640 114.554 0.021 0.000 2.698 89 T HA -0.106 4.244 4.350 0.000 0.000 0.260 89 T C 1.649 176.357 174.700 0.013 0.000 1.044 89 T CA 1.514 63.623 62.100 0.015 0.000 1.149 89 T CB -0.179 68.697 68.868 0.014 0.000 0.864 89 T HN 0.344 nan 8.240 nan 0.000 0.419 90 R N 0.432 120.940 120.500 0.013 0.000 2.319 90 R HA 0.309 4.649 4.340 0.000 0.000 0.204 90 R C 0.087 176.394 176.300 0.011 0.000 0.954 90 R CA -0.005 56.102 56.100 0.011 0.000 1.066 90 R CB -0.275 30.031 30.300 0.011 0.000 0.991 90 R HN 0.389 nan 8.270 nan 0.000 0.486 91 I N 2.024 122.602 120.570 0.012 0.000 2.441 91 I HA 0.021 4.191 4.170 0.000 0.000 0.287 91 I C 0.680 176.803 176.117 0.010 0.000 1.049 91 I CA 0.084 61.390 61.300 0.011 0.000 1.381 91 I CB 1.275 39.284 38.000 0.014 0.000 1.409 91 I HN 0.103 nan 8.210 nan 0.000 0.523 92 T N 4.149 118.708 114.554 0.008 0.000 2.932 92 T HA 0.558 4.908 4.350 0.000 0.000 0.289 92 T C 0.024 174.728 174.700 0.006 0.000 1.039 92 T CA -1.178 60.926 62.100 0.007 0.000 1.024 92 T CB 1.616 70.488 68.868 0.007 0.000 1.090 92 T HN 0.370 nan 8.240 nan 0.000 0.496 93 R N 0.762 121.264 120.500 0.004 0.000 2.637 93 R HA 0.355 4.695 4.340 0.000 0.000 0.269 93 R C 1.145 177.446 176.300 0.003 0.000 1.089 93 R CA -0.616 55.486 56.100 0.003 0.000 1.177 93 R CB 0.641 30.942 30.300 0.001 0.000 1.091 93 R HN 0.733 nan 8.270 nan 0.000 0.540 94 R N 0.479 120.981 120.500 0.003 0.000 2.276 94 R HA 0.075 4.415 4.340 0.000 0.000 0.196 94 R C 0.164 176.464 176.300 -0.001 0.000 0.961 94 R CA 0.565 56.667 56.100 0.003 0.000 1.024 94 R CB 0.274 30.577 30.300 0.004 0.000 0.940 94 R HN 0.287 nan 8.270 nan 0.000 0.480 95 K N 2.193 122.591 120.400 -0.004 0.000 2.185 95 K HA 0.065 4.385 4.320 0.000 0.000 0.269 95 K C -0.548 176.041 176.600 -0.018 0.000 0.987 95 K CA -0.598 55.682 56.287 -0.012 0.000 0.865 95 K CB 1.264 33.756 32.500 -0.013 0.000 1.090 95 K HN 0.060 nan 8.250 nan 0.000 0.450 96 D N 2.718 123.104 120.400 -0.025 0.000 2.360 96 D HA -0.008 4.632 4.640 0.000 0.000 0.242 96 D C 1.177 177.444 176.300 -0.056 0.000 1.184 96 D CA -0.244 53.740 54.000 -0.027 0.000 0.930 96 D CB 0.938 41.727 40.800 -0.018 0.000 1.161 96 D HN 0.402 nan 8.370 nan 0.000 0.447 97 I N -0.031 120.510 120.570 -0.048 0.000 2.335 97 I HA -0.322 3.848 4.170 0.000 0.000 0.251 97 I C 2.684 178.662 176.117 -0.232 0.000 1.129 97 I CA 1.325 62.578 61.300 -0.079 0.000 1.402 97 I CB -0.388 37.611 38.000 -0.002 0.000 1.069 97 I HN 0.544 nan 8.210 nan 0.000 0.424 98 Q N 1.179 120.768 119.800 -0.351 0.000 2.170 98 Q HA -0.270 4.070 4.340 0.000 0.000 0.203 98 Q C 2.271 178.054 176.000 -0.360 0.000 0.976 98 Q CA 1.591 56.986 55.803 -0.679 0.000 0.858 98 Q CB -0.003 28.469 28.738 -0.444 0.000 0.907 98 Q HN 0.324 nan 8.270 nan 0.000 0.433 99 R N -0.586 119.791 120.500 -0.206 0.000 2.073 99 R HA -0.055 4.285 4.340 0.000 0.000 0.229 99 R C 2.112 178.332 176.300 -0.134 0.000 1.120 99 R CA 1.271 57.284 56.100 -0.145 0.000 0.967 99 R CB -0.167 30.078 30.300 -0.092 0.000 0.862 99 R HN 0.169 nan 8.270 nan 0.000 0.436 100 V N 0.757 120.602 119.914 -0.115 0.000 2.490 100 V HA -0.204 3.916 4.120 0.000 0.000 0.250 100 V C 2.286 178.326 176.094 -0.090 0.000 1.061 100 V CA 1.842 64.095 62.300 -0.078 0.000 1.064 100 V CB -0.691 31.098 31.823 -0.058 0.000 0.670 100 V HN 0.522 nan 8.190 nan 0.000 0.461 101 A N -0.146 122.589 122.820 -0.142 0.000 1.898 101 A HA -0.217 4.103 4.320 0.000 0.000 0.216 101 A C 2.182 179.700 177.584 -0.110 0.000 1.181 101 A CA 1.718 53.681 52.037 -0.124 0.000 0.620 101 A CB -0.425 18.459 19.000 -0.194 0.000 0.819 101 A HN 0.612 nan 8.150 nan 0.000 0.442 102 E N -0.304 119.804 120.200 -0.152 0.000 2.110 102 E HA -0.202 4.148 4.350 0.000 0.000 0.193 102 E C 1.953 178.452 176.600 -0.168 0.000 0.988 102 E CA 1.275 57.586 56.400 -0.149 0.000 0.804 102 E CB -0.169 29.430 29.700 -0.168 0.000 0.745 102 E HN 0.731 nan 8.360 nan 0.000 0.458 103 E N 0.594 120.687 120.200 -0.177 0.000 2.072 103 E HA -0.112 4.238 4.350 0.000 0.000 0.190 103 E C 2.158 178.752 176.600 -0.010 0.000 0.982 103 E CA 0.525 56.805 56.400 -0.201 0.000 0.803 103 E CB 0.070 29.719 29.700 -0.084 0.000 0.755 103 E HN 0.138 nan 8.360 nan 0.000 0.453 104 R N 0.399 120.903 120.500 0.006 0.000 2.092 104 R HA -0.073 4.267 4.340 0.000 0.000 0.231 104 R C 2.355 178.681 176.300 0.045 0.000 1.119 104 R CA 1.027 57.148 56.100 0.035 0.000 0.970 104 R CB -0.245 30.061 30.300 0.010 0.000 0.864 104 R HN 0.080 nan 8.270 nan 0.000 0.440 105 A N 0.386 123.232 122.820 0.044 0.000 1.877 105 A HA -0.196 4.124 4.320 0.000 0.000 0.216 105 A C 2.189 179.906 177.584 0.221 0.000 1.186 105 A CA 1.903 54.022 52.037 0.136 0.000 0.620 105 A CB -0.700 18.357 19.000 0.094 0.000 0.822 105 A HN 0.295 nan 8.150 nan 0.000 0.443 106 S N -1.127 114.638 115.700 0.108 0.000 2.419 106 S HA -0.135 4.335 4.470 0.000 0.000 0.233 106 S C 2.170 176.910 174.600 0.233 0.000 1.016 106 S CA 1.008 59.290 58.200 0.136 0.000 0.974 106 S CB -0.361 62.788 63.200 -0.086 0.000 0.786 106 S HN 0.519 nan 8.310 nan 0.000 0.492 107 R N 0.389 121.023 120.500 0.223 0.000 2.090 107 R HA 0.014 4.354 4.340 0.000 0.000 0.228 107 R C 2.332 178.655 176.300 0.039 0.000 1.110 107 R CA 1.571 57.781 56.100 0.182 0.000 0.973 107 R CB -1.507 28.881 30.300 0.146 0.000 0.869 107 R HN 0.402 nan 8.270 nan 0.000 0.440 108 T N 0.661 115.184 114.554 -0.052 0.000 2.788 108 T HA -0.097 4.253 4.350 0.000 0.000 0.268 108 T C 0.460 174.891 174.700 -0.449 0.000 1.044 108 T CA 1.166 63.075 62.100 -0.319 0.000 1.139 108 T CB -0.134 68.414 68.868 -0.534 0.000 0.867 108 T HN 0.077 nan 8.240 nan 0.000 0.454 109 F N 1.699 121.665 119.950 0.027 0.000 2.366 109 F HA 0.325 4.852 4.527 0.000 0.000 0.328 109 F C -1.553 174.269 175.800 0.037 0.000 1.180 109 F CA -2.701 55.312 58.000 0.022 0.000 1.232 109 F CB 0.973 39.977 39.000 0.008 0.000 1.513 109 F HN -0.030 nan 8.300 nan 0.000 0.540 110 P HA -0.260 nan 4.420 nan 0.000 0.217 110 P C 1.012 178.382 177.300 0.116 0.000 1.148 110 P CA 1.692 64.865 63.100 0.120 0.000 0.834 110 P CB 0.192 31.929 31.700 0.060 0.000 0.783 111 N N -0.396 118.372 118.700 0.114 0.000 2.463 111 N HA -0.017 4.723 4.740 0.000 0.000 0.181 111 N C 0.810 176.362 175.510 0.069 0.000 1.078 111 N CA 0.283 53.381 53.050 0.081 0.000 0.902 111 N CB -0.627 37.901 38.487 0.068 0.000 0.970 111 N HN 0.225 nan 8.380 nan 0.000 0.451 112 L N 0.537 121.817 121.223 0.094 0.000 2.416 112 L HA 0.445 4.785 4.340 0.000 0.000 0.262 112 L C 0.380 177.263 176.870 0.022 0.000 1.093 112 L CA -0.835 54.022 54.840 0.028 0.000 0.801 112 L CB 0.890 42.936 42.059 -0.022 0.000 1.191 112 L HN -0.124 nan 8.230 nan 0.000 0.459 113 R N 0.260 120.739 120.500 -0.035 0.000 2.534 113 R HA 0.467 4.807 4.340 0.000 0.000 0.301 113 R C -1.138 175.122 176.300 -0.067 0.000 0.961 113 R CA -0.871 55.206 56.100 -0.039 0.000 0.871 113 R CB 2.241 32.505 30.300 -0.060 0.000 1.170 113 R HN 0.272 nan 8.270 nan 0.000 0.446 114 V N 4.548 124.425 119.914 -0.061 0.000 2.599 114 V HA -0.075 4.045 4.120 0.000 0.000 0.300 114 V C 1.125 177.203 176.094 -0.026 0.000 1.034 114 V CA 0.364 62.625 62.300 -0.065 0.000 1.115 114 V CB 0.879 32.644 31.823 -0.096 0.000 0.934 114 V HN 0.691 nan 8.190 nan 0.000 0.485 115 L N 3.619 124.834 121.223 -0.014 0.000 2.349 115 L HA 0.420 4.761 4.340 0.000 0.000 0.200 115 L C 0.620 177.537 176.870 0.078 0.000 1.064 115 L CA 1.343 56.213 54.840 0.050 0.000 0.821 115 L CB 0.474 42.550 42.059 0.028 0.000 1.027 115 L HN 0.829 nan 8.230 nan 0.000 0.476 116 N N -1.184 117.538 118.700 0.037 0.000 3.465 116 N HA 0.222 4.962 4.740 0.000 0.000 0.244 116 N C -1.502 174.007 175.510 -0.001 0.000 1.454 116 N CA 0.406 53.480 53.050 0.040 0.000 0.865 116 N CB 1.623 40.161 38.487 0.086 0.000 1.439 116 N HN 0.150 nan 8.380 nan 0.000 0.480 117 S N -0.532 115.170 115.700 0.004 0.000 2.588 117 S HA 0.815 5.285 4.470 0.000 0.000 0.269 117 S C -1.827 172.784 174.600 0.018 0.000 1.157 117 S CA -0.721 57.421 58.200 -0.097 0.000 0.824 117 S CB 1.833 64.957 63.200 -0.127 0.000 1.126 117 S HN 0.629 nan 8.310 nan 0.000 0.464 118 Y N -1.447 118.872 120.300 0.033 0.000 2.638 118 Y HA 0.831 5.381 4.550 0.000 0.000 0.335 118 Y C -0.301 175.634 175.900 0.059 0.000 1.155 118 Y CA -0.993 57.127 58.100 0.034 0.000 1.046 118 Y CB 0.917 39.336 38.460 -0.068 0.000 1.303 118 Y HN 0.842 nan 8.280 nan 0.000 0.460 119 S N 0.402 116.244 115.700 0.236 0.000 2.584 119 S HA 0.508 4.978 4.470 0.000 0.000 0.273 119 S C 0.006 174.645 174.600 0.064 0.000 1.311 119 S CA 0.049 58.242 58.200 -0.010 0.000 1.034 119 S CB 0.613 63.828 63.200 0.025 0.000 0.939 119 S HN 1.388 nan 8.310 nan 0.000 0.513 120 V N 1.366 121.322 119.914 0.069 0.000 2.925 120 V HA 0.728 4.848 4.120 0.000 0.000 0.361 120 V C 0.709 177.189 176.094 0.642 0.000 1.361 120 V CA 0.144 62.615 62.300 0.285 0.000 1.184 120 V CB -0.847 31.094 31.823 0.197 0.000 1.245 120 V HN 1.419 nan 8.190 nan 0.000 0.575 121 G N 0.847 109.947 108.800 0.500 0.000 2.610 121 G HA2 0.173 4.133 3.960 0.000 0.000 0.304 121 G HA3 0.173 4.133 3.960 0.000 0.000 0.304 121 G C -0.791 174.405 174.900 0.493 0.000 1.309 121 G CA 0.121 45.509 45.100 0.480 0.000 0.906 121 G HN 1.620 nan 8.290 nan 0.000 0.521 122 Q N -1.156 118.932 119.800 0.480 0.000 2.829 122 Q HA 0.621 4.961 4.340 0.000 0.000 0.296 122 Q C -1.032 175.188 176.000 0.366 0.000 0.893 122 Q CA -0.203 55.837 55.803 0.394 0.000 0.772 122 Q CB 1.406 30.232 28.738 0.147 0.000 1.489 122 Q HN 0.911 nan 8.270 nan 0.000 0.420 123 D N -0.083 120.472 120.400 0.259 0.000 2.726 123 D HA 0.409 5.049 4.640 0.000 0.000 0.241 123 D C 0.925 177.280 176.300 0.092 0.000 1.150 123 D CA -0.018 54.105 54.000 0.205 0.000 1.089 123 D CB -0.237 40.716 40.800 0.255 0.000 1.260 123 D HN 0.642 nan 8.370 nan 0.000 0.637 124 G N -1.393 107.450 108.800 0.072 0.000 2.484 124 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 124 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 124 G C 1.157 176.063 174.900 0.010 0.000 1.130 124 G CA 0.652 45.776 45.100 0.040 0.000 0.784 124 G HN 0.565 nan 8.290 nan 0.000 0.543 125 R N -0.476 120.017 120.500 -0.011 0.000 2.476 125 R HA 0.304 4.644 4.340 0.000 0.000 0.276 125 R C 0.391 176.624 176.300 -0.111 0.000 0.941 125 R CA -0.198 55.877 56.100 -0.042 0.000 1.088 125 R CB 0.041 30.327 30.300 -0.023 0.000 1.216 125 R HN 0.462 nan 8.270 nan 0.000 0.533 126 Q N 0.436 120.119 119.800 -0.195 0.000 2.633 126 Q HA 0.433 4.773 4.340 0.000 0.000 0.289 126 Q C -1.796 173.934 176.000 -0.451 0.000 0.940 126 Q CA -1.192 54.398 55.803 -0.355 0.000 0.785 126 Q CB 1.602 30.019 28.738 -0.535 0.000 1.467 126 Q HN -0.004 nan 8.270 nan 0.000 0.401 127 K N 0.552 120.693 120.400 -0.431 0.000 2.375 127 K HA 0.562 4.882 4.320 0.000 0.000 0.249 127 K C -1.349 175.049 176.600 -0.336 0.000 0.942 127 K CA -0.650 55.480 56.287 -0.261 0.000 0.806 127 K CB 2.024 34.517 32.500 -0.011 0.000 1.227 127 K HN 0.442 nan 8.250 nan 0.000 0.430 128 W N 1.600 122.889 121.300 -0.019 0.000 2.632 128 W HA 0.315 4.975 4.660 -0.000 0.000 0.328 128 W C -0.242 176.084 176.519 -0.321 0.000 1.044 128 W CA -0.436 56.861 57.345 -0.079 0.000 1.225 128 W CB 1.727 31.156 29.460 -0.052 0.000 1.396 128 W HN 0.648 nan 8.180 nan 0.000 0.499 129 H N 0.143 119.250 119.070 0.063 0.000 2.851 129 H HA 0.292 4.848 4.556 0.000 0.000 0.372 129 H C -0.653 174.528 175.328 -0.244 0.000 1.158 129 H CA -0.689 55.303 56.048 -0.093 0.000 1.159 129 H CB 2.292 31.994 29.762 -0.102 0.000 1.757 129 H HN 0.202 nan 8.280 nan 0.000 0.546 130 E N 1.518 121.468 120.200 -0.415 0.000 2.179 130 E HA 0.481 4.831 4.350 0.000 0.000 0.275 130 E C -0.852 175.413 176.600 -0.558 0.000 0.945 130 E CA -0.914 55.168 56.400 -0.530 0.000 0.792 130 E CB 2.718 32.004 29.700 -0.690 0.000 1.125 130 E HN 0.132 nan 8.360 nan 0.000 0.397 131 V N 4.171 123.903 119.914 -0.304 0.000 2.495 131 V HA 0.356 4.476 4.120 0.000 0.000 0.298 131 V C -0.062 175.934 176.094 -0.162 0.000 1.031 131 V CA -0.715 61.458 62.300 -0.212 0.000 0.871 131 V CB 1.422 33.169 31.823 -0.127 0.000 0.988 131 V HN 0.594 nan 8.190 nan 0.000 0.432 132 I N 5.927 126.434 120.570 -0.104 0.000 2.325 132 I HA 0.394 4.564 4.170 0.000 0.000 0.291 132 I C -0.732 175.340 176.117 -0.075 0.000 1.019 132 I CA -0.119 61.157 61.300 -0.039 0.000 1.302 132 I CB 0.993 39.032 38.000 0.065 0.000 1.401 132 I HN 0.377 nan 8.210 nan 0.000 0.485 133 L N 7.401 128.545 121.223 -0.132 0.000 2.342 133 L HA 0.584 4.924 4.340 0.000 0.000 0.271 133 L C -0.490 176.286 176.870 -0.158 0.000 1.008 133 L CA -0.536 54.206 54.840 -0.163 0.000 0.818 133 L CB 1.771 43.673 42.059 -0.261 0.000 1.296 133 L HN 0.326 nan 8.230 nan 0.000 0.427 134 I N 0.821 121.304 120.570 -0.146 0.000 2.530 134 I HA 0.294 4.464 4.170 0.000 0.000 0.297 134 I C -0.564 175.477 176.117 -0.126 0.000 1.011 134 I CA -0.504 60.704 61.300 -0.153 0.000 1.107 134 I CB 1.808 39.690 38.000 -0.195 0.000 1.285 134 I HN 0.558 nan 8.210 nan 0.000 0.436 135 D N 7.872 128.210 120.400 -0.104 0.000 2.411 135 D HA 0.252 4.892 4.640 0.000 0.000 0.225 135 D C -1.590 174.683 176.300 -0.044 0.000 1.156 135 D CA -2.034 51.938 54.000 -0.047 0.000 0.874 135 D CB 1.521 42.324 40.800 0.004 0.000 1.034 135 D HN 0.226 nan 8.370 nan 0.000 0.502 136 P HA -0.051 nan 4.420 nan 0.000 0.234 136 P C 0.335 177.616 177.300 -0.032 0.000 1.167 136 P CA 0.467 63.525 63.100 -0.070 0.000 0.763 136 P CB 0.566 32.221 31.700 -0.074 0.000 0.835 137 N N -1.569 117.128 118.700 -0.005 0.000 2.254 137 N HA -0.021 4.719 4.740 0.000 0.000 0.190 137 N C 0.542 176.049 175.510 -0.004 0.000 1.107 137 N CA 0.088 53.134 53.050 -0.007 0.000 0.869 137 N CB -0.197 38.285 38.487 -0.008 0.000 0.983 137 N HN 0.288 nan 8.380 nan 0.000 0.487 138 H N 3.602 122.643 119.070 -0.048 0.000 2.690 138 H HA 0.122 4.678 4.556 0.000 0.000 0.314 138 H C -1.423 173.876 175.328 -0.048 0.000 1.069 138 H CA -1.448 54.573 56.048 -0.045 0.000 1.436 138 H CB 1.773 31.505 29.762 -0.051 0.000 1.462 138 H HN -0.030 nan 8.280 nan 0.000 0.511 139 P HA -0.159 nan 4.420 nan 0.000 0.219 139 P C 1.036 178.424 177.300 0.147 0.000 1.146 139 P CA 1.474 64.608 63.100 0.056 0.000 0.808 139 P CB 0.126 31.805 31.700 -0.036 0.000 0.779 140 A N -0.681 122.349 122.820 0.350 0.000 2.070 140 A HA -0.091 4.229 4.320 0.000 0.000 0.220 140 A C 2.265 179.852 177.584 0.006 0.000 1.159 140 A CA 1.095 53.195 52.037 0.105 0.000 0.656 140 A CB -1.266 17.707 19.000 -0.045 0.000 0.800 140 A HN 0.195 nan 8.150 nan 0.000 0.453 141 I N -1.606 118.975 120.570 0.018 0.000 2.927 141 I HA -0.123 4.047 4.170 0.000 0.000 0.268 141 I C 2.433 178.523 176.117 -0.045 0.000 1.153 141 I CA 0.447 61.715 61.300 -0.053 0.000 1.459 141 I CB -0.125 37.825 38.000 -0.083 0.000 1.149 141 I HN 0.313 nan 8.210 nan 0.000 0.443 142 Q N 0.721 120.515 119.800 -0.011 0.000 2.226 142 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 142 Q C 1.060 177.053 176.000 -0.012 0.000 0.975 142 Q CA 1.004 56.795 55.803 -0.019 0.000 0.866 142 Q CB -0.029 28.704 28.738 -0.009 0.000 0.915 142 Q HN 0.464 nan 8.270 nan 0.000 0.440 143 N N 0.569 119.267 118.700 -0.004 0.000 2.270 143 N HA -0.012 4.728 4.740 0.000 0.000 0.198 143 N C -0.522 174.985 175.510 -0.006 0.000 1.117 143 N CA 0.231 53.280 53.050 -0.001 0.000 0.845 143 N CB 0.433 38.923 38.487 0.005 0.000 0.980 143 N HN 0.188 nan 8.380 nan 0.000 0.486 144 D N 1.217 121.606 120.400 -0.019 0.000 2.277 144 D HA 0.037 4.677 4.640 0.000 0.000 0.249 144 D C 0.266 176.569 176.300 0.004 0.000 1.134 144 D CA -0.167 53.820 54.000 -0.020 0.000 0.863 144 D CB 1.274 42.045 40.800 -0.049 0.000 1.143 144 D HN -0.019 nan 8.370 nan 0.000 0.458 145 D N 2.432 122.843 120.400 0.018 0.000 2.264 145 D HA -0.122 4.518 4.640 0.000 0.000 0.208 145 D C 0.631 176.978 176.300 0.079 0.000 0.966 145 D CA 0.900 54.925 54.000 0.043 0.000 0.864 145 D CB 0.451 41.270 40.800 0.031 0.000 0.933 145 D HN 0.531 nan 8.370 nan 0.000 0.499 146 D N -0.415 120.028 120.400 0.071 0.000 2.366 146 D HA 0.087 4.727 4.640 0.000 0.000 0.205 146 D C 1.913 178.335 176.300 0.202 0.000 1.022 146 D CA 0.186 54.261 54.000 0.125 0.000 0.868 146 D CB 0.769 41.612 40.800 0.072 0.000 0.953 146 D HN 0.257 nan 8.370 nan 0.000 0.514 147 L N 0.295 121.546 121.223 0.046 0.000 2.840 147 L HA 0.041 4.381 4.340 0.000 0.000 0.249 147 L C 2.119 178.748 176.870 -0.401 0.000 1.119 147 L CA 0.152 54.879 54.840 -0.188 0.000 0.930 147 L CB 0.194 42.136 42.059 -0.194 0.000 1.295 147 L HN -0.130 nan 8.230 nan 0.000 0.534 148 S N 1.105 116.716 115.700 -0.148 0.000 2.440 148 S HA -0.225 4.245 4.470 0.000 0.000 0.240 148 S C 1.827 176.357 174.600 -0.117 0.000 1.014 148 S CA 1.189 59.314 58.200 -0.124 0.000 0.980 148 S CB -0.769 62.420 63.200 -0.018 0.000 0.775 148 S HN 0.677 nan 8.310 nan 0.000 0.499 149 W N 1.099 122.395 121.300 -0.006 0.000 2.350 149 W HA 0.011 4.671 4.660 0.000 0.000 0.289 149 W C 1.689 178.206 176.519 -0.003 0.000 1.215 149 W CA 0.373 57.715 57.345 -0.004 0.000 1.236 149 W CB -0.874 28.582 29.460 -0.006 0.000 1.130 149 W HN 0.366 nan 8.180 nan 0.000 0.541 150 I N 1.226 121.182 120.570 -1.023 0.000 3.334 150 I HA -0.133 4.037 4.170 0.000 0.000 0.282 150 I C 1.264 177.166 176.117 -0.358 0.000 1.313 150 I CA 0.564 61.287 61.300 -0.962 0.000 1.396 150 I CB -0.152 36.989 38.000 -1.432 0.000 1.054 150 I HN -0.050 nan 8.210 nan 0.000 0.495 151 C N 1.087 120.259 119.300 -0.213 0.000 2.673 151 C HA 0.364 4.824 4.460 0.000 0.000 0.264 151 C C 1.611 176.582 174.990 -0.031 0.000 1.304 151 C CA -0.293 58.662 59.018 -0.106 0.000 1.727 151 C CB -1.439 26.252 27.740 -0.082 0.000 1.932 151 C HN 0.544 nan 8.230 nan 0.000 0.563 152 A N 1.502 124.330 122.820 0.014 0.000 2.483 152 A HA 0.132 4.452 4.320 0.000 0.000 0.238 152 A C 1.083 178.691 177.584 0.040 0.000 1.070 152 A CA 0.273 52.338 52.037 0.046 0.000 0.770 152 A CB 0.250 19.306 19.000 0.093 0.000 1.008 152 A HN 0.471 nan 8.150 nan 0.000 0.497 153 D N 1.218 121.639 120.400 0.035 0.000 2.123 153 D HA -0.184 4.456 4.640 0.000 0.000 0.196 153 D C 1.108 177.435 176.300 0.045 0.000 0.992 153 D CA 2.023 56.043 54.000 0.033 0.000 0.833 153 D CB -0.292 40.524 40.800 0.027 0.000 0.954 153 D HN 0.835 nan 8.370 nan 0.000 0.455 154 D N -0.012 120.421 120.400 0.055 0.000 2.378 154 D HA -0.112 4.528 4.640 0.000 0.000 0.227 154 D C 1.334 177.683 176.300 0.082 0.000 1.012 154 D CA 0.471 54.508 54.000 0.062 0.000 0.905 154 D CB -0.184 40.651 40.800 0.059 0.000 0.895 154 D HN 0.079 nan 8.370 nan 0.000 0.532 155 Q N -0.094 119.759 119.800 0.088 0.000 2.282 155 Q HA 0.296 4.636 4.340 0.000 0.000 0.206 155 Q C 0.354 176.399 176.000 0.074 0.000 0.878 155 Q CA 0.046 55.913 55.803 0.106 0.000 0.944 155 Q CB 0.661 29.472 28.738 0.122 0.000 1.100 155 Q HN 0.410 nan 8.270 nan 0.000 0.509 156 A N 1.955 124.813 122.820 0.064 0.000 2.520 156 A HA 0.042 4.362 4.320 0.000 0.000 0.245 156 A C 0.231 177.879 177.584 0.107 0.000 1.072 156 A CA 0.136 52.213 52.037 0.068 0.000 0.761 156 A CB 0.015 19.048 19.000 0.055 0.000 1.004 156 A HN 0.400 nan 8.150 nan 0.000 0.499 157 D N 0.680 121.168 120.400 0.147 0.000 2.837 157 D HA -0.231 4.409 4.640 0.000 0.000 0.230 157 D C 1.430 177.855 176.300 0.208 0.000 1.152 157 D CA 1.261 55.430 54.000 0.281 0.000 0.736 157 D CB -0.658 40.338 40.800 0.327 0.000 1.084 157 D HN 0.956 nan 8.370 nan 0.000 0.429 158 R N -0.148 120.413 120.500 0.102 0.000 2.119 158 R HA -0.167 4.173 4.340 0.000 0.000 0.246 158 R C 2.054 178.358 176.300 0.007 0.000 1.146 158 R CA 1.712 57.854 56.100 0.070 0.000 0.962 158 R CB -0.843 29.505 30.300 0.080 0.000 0.863 158 R HN 0.273 nan 8.270 nan 0.000 0.442 159 V N 1.078 120.924 119.914 -0.114 0.000 2.392 159 V HA -0.196 3.924 4.120 0.000 0.000 0.249 159 V C 1.738 177.670 176.094 -0.270 0.000 1.059 159 V CA 1.641 63.786 62.300 -0.259 0.000 1.051 159 V CB -0.471 31.071 31.823 -0.469 0.000 0.658 159 V HN 0.370 nan 8.190 nan 0.000 0.455 160 F N 0.072 120.030 119.950 0.013 0.000 2.699 160 F HA 0.104 4.631 4.527 0.000 0.000 0.298 160 F C 2.243 178.048 175.800 0.008 0.000 1.154 160 F CA 0.699 58.703 58.000 0.008 0.000 1.457 160 F CB -0.066 38.939 39.000 0.008 0.000 1.106 160 F HN 0.063 nan 8.300 nan 0.000 0.585 161 R N -0.362 120.221 120.500 0.138 0.000 2.509 161 R HA 0.262 4.602 4.340 0.000 0.000 0.300 161 R C 1.242 177.571 176.300 0.048 0.000 0.985 161 R CA 0.446 56.602 56.100 0.093 0.000 1.092 161 R CB 0.583 30.937 30.300 0.089 0.000 1.237 161 R HN 0.224 nan 8.270 nan 0.000 0.546 162 G N 1.363 110.177 108.800 0.023 0.000 2.143 162 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 162 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 162 G C 0.628 175.529 174.900 0.003 0.000 0.991 162 G CA 0.056 45.157 45.100 0.003 0.000 0.689 162 G HN 0.304 nan 8.290 nan 0.000 0.522 163 L N 0.458 121.689 121.223 0.012 0.000 2.610 163 L HA 0.112 4.452 4.340 0.000 0.000 0.232 163 L C 1.678 178.560 176.870 0.020 0.000 1.149 163 L CA 0.583 55.435 54.840 0.021 0.000 0.872 163 L CB -0.457 41.631 42.059 0.048 0.000 0.992 163 L HN 0.238 nan 8.230 nan 0.000 0.447 164 T N -0.189 114.366 114.554 0.002 0.000 2.828 164 T HA 0.188 4.538 4.350 0.000 0.000 0.290 164 T C 1.424 176.123 174.700 -0.001 0.000 1.019 164 T CA 0.327 62.428 62.100 0.002 0.000 1.031 164 T CB 1.766 70.614 68.868 -0.033 0.000 1.001 164 T HN 0.338 nan 8.240 nan 0.000 0.531 165 G N 0.750 109.554 108.800 0.007 0.000 2.422 165 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 165 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 165 G C 1.673 176.572 174.900 -0.003 0.000 1.146 165 G CA 0.819 45.921 45.100 0.003 0.000 0.769 165 G HN 0.780 nan 8.290 nan 0.000 0.547 166 A N 0.631 123.446 122.820 -0.009 0.000 2.014 166 A HA 0.271 4.591 4.320 0.000 0.000 0.218 166 A C 2.623 180.193 177.584 -0.024 0.000 1.163 166 A CA 1.795 53.821 52.037 -0.018 0.000 0.652 166 A CB -0.730 18.246 19.000 -0.040 0.000 0.808 166 A HN 0.463 nan 8.150 nan 0.000 0.449 167 G N -0.291 108.493 108.800 -0.027 0.000 2.404 167 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 167 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 167 G C 1.763 176.655 174.900 -0.013 0.000 1.174 167 G CA 0.787 45.872 45.100 -0.024 0.000 0.780 167 G HN 0.537 nan 8.290 nan 0.000 0.537 168 R N -0.120 120.374 120.500 -0.010 0.000 2.092 168 R HA 0.057 4.397 4.340 0.000 0.000 0.231 168 R C 2.806 179.102 176.300 -0.006 0.000 1.119 168 R CA 0.949 57.044 56.100 -0.008 0.000 0.970 168 R CB -0.203 30.090 30.300 -0.012 0.000 0.864 168 R HN 0.255 nan 8.270 nan 0.000 0.440 169 R N 0.231 120.728 120.500 -0.005 0.000 2.066 169 R HA -0.109 4.231 4.340 0.000 0.000 0.232 169 R C 2.037 178.336 176.300 -0.001 0.000 1.131 169 R CA 1.683 57.783 56.100 -0.001 0.000 0.955 169 R CB -0.395 29.907 30.300 0.003 0.000 0.851 169 R HN 0.149 nan 8.270 nan 0.000 0.432 170 N N 0.856 119.554 118.700 -0.004 0.000 2.364 170 N HA -0.139 4.601 4.740 0.000 0.000 0.183 170 N C 1.018 176.527 175.510 -0.002 0.000 1.022 170 N CA 1.098 54.146 53.050 -0.004 0.000 0.883 170 N CB 0.150 38.630 38.487 -0.011 0.000 0.965 170 N HN 0.086 nan 8.380 nan 0.000 0.438 171 R N -0.889 119.610 120.500 -0.002 0.000 2.320 171 R HA 0.179 4.519 4.340 0.000 0.000 0.211 171 R C 0.659 176.958 176.300 -0.000 0.000 0.931 171 R CA 0.527 56.627 56.100 -0.001 0.000 1.071 171 R CB 0.037 30.337 30.300 -0.000 0.000 1.025 171 R HN 0.266 nan 8.270 nan 0.000 0.495 172 G N 1.391 110.191 108.800 -0.000 0.000 2.176 172 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 172 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 172 G C 0.452 175.351 174.900 -0.001 0.000 1.024 172 G CA -0.049 45.051 45.100 0.000 0.000 0.755 172 G HN 0.328 nan 8.290 nan 0.000 0.507 173 L N 0.115 121.336 121.223 -0.003 0.000 2.592 173 L HA 0.135 4.475 4.340 0.000 0.000 0.227 173 L C 2.580 179.446 176.870 -0.007 0.000 1.127 173 L CA 0.666 55.503 54.840 -0.006 0.000 0.884 173 L CB -0.012 42.043 42.059 -0.008 0.000 1.065 173 L HN 0.267 nan 8.230 nan 0.000 0.457 174 S N 0.462 116.159 115.700 -0.005 0.000 2.351 174 S HA -0.094 4.376 4.470 0.000 0.000 0.220 174 S C 1.326 175.923 174.600 -0.005 0.000 1.035 174 S CA 1.135 59.332 58.200 -0.005 0.000 1.031 174 S CB -0.455 62.745 63.200 -0.001 0.000 0.928 174 S HN 0.533 nan 8.310 nan 0.000 0.433 175 G N 0.639 109.437 108.800 -0.003 0.000 2.406 175 G HA2 0.265 4.225 3.960 0.000 0.000 0.251 175 G HA3 0.265 4.225 3.960 0.000 0.000 0.251 175 G C 0.262 175.159 174.900 -0.005 0.000 1.271 175 G CA -0.433 44.665 45.100 -0.004 0.000 0.859 175 G HN 0.335 nan 8.290 nan 0.000 0.540 176 K N 1.643 122.040 120.400 -0.006 0.000 2.361 176 K HA 0.145 4.465 4.320 0.000 0.000 0.194 176 K C 1.574 178.170 176.600 -0.006 0.000 1.032 176 K CA 0.462 56.744 56.287 -0.007 0.000 1.048 176 K CB 0.906 33.401 32.500 -0.009 0.000 0.842 176 K HN 0.538 nan 8.250 nan 0.000 0.526 177 G N 1.136 109.934 108.800 -0.004 0.000 3.387 177 G HA2 0.087 4.047 3.960 0.000 0.000 0.194 177 G HA3 0.087 4.047 3.960 0.000 0.000 0.194 177 G C -0.926 173.972 174.900 -0.002 0.000 1.417 177 G CA -0.452 44.646 45.100 -0.003 0.000 0.777 177 G HN -0.038 nan 8.290 nan 0.000 0.721 178 K N 0.692 121.091 120.400 -0.002 0.000 2.550 178 K HA 0.272 4.592 4.320 0.000 0.000 0.280 178 K C 1.158 177.757 176.600 -0.000 0.000 0.987 178 K CA 1.286 57.572 56.287 -0.001 0.000 1.048 178 K CB -0.047 32.453 32.500 -0.000 0.000 0.879 178 K HN 1.241 nan 8.250 nan 0.000 0.491 179 G N 1.828 110.628 108.800 -0.000 0.000 2.199 179 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 179 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 179 G C 0.375 175.275 174.900 0.000 0.000 0.982 179 G CA 0.617 45.718 45.100 0.000 0.000 0.632 179 G HN 0.789 nan 8.290 nan 0.000 0.529 180 S N -0.362 115.337 115.700 -0.001 0.000 2.602 180 S HA 0.418 4.888 4.470 0.000 0.000 0.240 180 S C 1.219 175.818 174.600 -0.001 0.000 0.992 180 S CA 0.790 58.989 58.200 -0.001 0.000 0.971 180 S CB 0.641 63.840 63.200 -0.002 0.000 0.855 180 S HN 0.329 nan 8.310 nan 0.000 0.481 181 E N 2.550 122.749 120.200 -0.001 0.000 2.160 181 E HA -0.069 4.281 4.350 0.000 0.000 0.195 181 E C 1.454 178.054 176.600 -0.001 0.000 0.991 181 E CA 1.183 57.583 56.400 -0.001 0.000 0.810 181 E CB -0.138 29.561 29.700 -0.001 0.000 0.742 181 E HN 0.613 nan 8.360 nan 0.000 0.466 182 K N -0.507 119.893 120.400 -0.000 0.000 2.358 182 K HA 0.130 4.450 4.320 0.000 0.000 0.200 182 K C 1.407 178.008 176.600 0.001 0.000 1.030 182 K CA 0.773 57.060 56.287 0.000 0.000 1.097 182 K CB 0.843 33.344 32.500 0.001 0.000 0.862 182 K HN 0.192 nan 8.250 nan 0.000 0.534 183 T N -1.622 112.932 114.554 0.000 0.000 3.004 183 T HA 0.062 4.412 4.350 0.000 0.000 0.243 183 T C 1.032 175.731 174.700 -0.001 0.000 1.020 183 T CA -0.144 61.956 62.100 0.000 0.000 1.145 183 T CB 0.087 68.954 68.868 -0.000 0.000 0.876 183 T HN -0.018 nan 8.240 nan 0.000 0.449 184 R N 2.799 123.298 120.500 -0.002 0.000 2.357 184 R HA 0.336 4.676 4.340 0.000 0.000 0.296 184 R C -1.725 174.573 176.300 -0.002 0.000 1.052 184 R CA -1.821 54.277 56.100 -0.003 0.000 0.988 184 R CB 1.043 31.340 30.300 -0.005 0.000 1.025 184 R HN 0.116 nan 8.270 nan 0.000 0.469 185 P HA 0.027 nan 4.420 nan 0.000 0.240 185 P C -0.828 176.472 177.300 -0.000 0.000 1.190 185 P CA 0.430 63.528 63.100 -0.002 0.000 0.781 185 P CB 0.509 32.208 31.700 -0.002 0.000 0.931 186 S N -1.972 113.729 115.700 0.001 0.000 2.567 186 S HA 0.318 4.788 4.470 0.000 0.000 0.270 186 S C 0.531 175.133 174.600 0.004 0.000 1.152 186 S CA -0.832 57.370 58.200 0.004 0.000 0.835 186 S CB 0.537 63.741 63.200 0.006 0.000 1.115 186 S HN -0.148 nan 8.310 nan 0.000 0.459 187 L N 0.931 122.157 121.223 0.005 0.000 2.056 187 L HA 0.061 4.401 4.340 0.000 0.000 0.207 187 L C 2.952 179.825 176.870 0.005 0.000 1.078 187 L CA 1.411 56.254 54.840 0.005 0.000 0.749 187 L CB -0.427 41.635 42.059 0.006 0.000 0.901 187 L HN 0.832 nan 8.230 nan 0.000 0.433 188 R N 0.293 120.797 120.500 0.007 0.000 2.073 188 R HA -0.173 4.167 4.340 0.000 0.000 0.234 188 R C 2.620 178.923 176.300 0.005 0.000 1.134 188 R CA 1.753 57.857 56.100 0.006 0.000 0.952 188 R CB -0.181 30.125 30.300 0.008 0.000 0.850 188 R HN 0.449 nan 8.270 nan 0.000 0.433 189 S N 0.151 115.853 115.700 0.005 0.000 2.442 189 S HA -0.058 4.412 4.470 0.000 0.000 0.236 189 S C 1.131 175.733 174.600 0.003 0.000 1.007 189 S CA 0.979 59.181 58.200 0.004 0.000 0.965 189 S CB -0.149 63.053 63.200 0.003 0.000 0.773 189 S HN 0.333 nan 8.310 nan 0.000 0.504 190 N N 1.438 120.139 118.700 0.003 0.000 2.346 190 N HA 0.221 4.961 4.740 0.000 0.000 0.225 190 N C 1.099 176.610 175.510 0.002 0.000 1.144 190 N CA 0.645 53.696 53.050 0.002 0.000 0.837 190 N CB 0.254 38.742 38.487 0.002 0.000 1.069 190 N HN 0.681 nan 8.380 nan 0.000 0.487 191 G N 0.578 109.380 108.800 0.002 0.000 2.175 191 G HA2 -0.311 3.649 3.960 0.000 0.000 0.265 191 G HA3 -0.311 3.649 3.960 0.000 0.000 0.265 191 G C 0.787 175.689 174.900 0.003 0.000 0.979 191 G CA 0.591 45.692 45.100 0.002 0.000 0.663 191 G HN 0.714 nan 8.290 nan 0.000 0.533 192 G N -0.863 107.939 108.800 0.003 0.000 2.225 192 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 192 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 192 G C 0.556 175.457 174.900 0.003 0.000 1.060 192 G CA 1.223 46.325 45.100 0.004 0.000 0.833 192 G HN 1.057 nan 8.290 nan 0.000 0.498 193 K N -0.528 119.873 120.400 0.002 0.000 2.373 193 K HA 0.561 4.881 4.320 0.000 0.000 0.202 193 K C 1.499 178.101 176.600 0.002 0.000 1.025 193 K CA 0.344 56.632 56.287 0.002 0.000 1.115 193 K CB 0.882 33.383 32.500 0.001 0.000 0.858 193 K HN 0.569 nan 8.250 nan 0.000 0.525 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486