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 1vq8_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 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 R N 0.761 121.314 120.500 0.089 0.000 2.623 2 R HA 0.395 4.735 4.340 0.000 0.000 0.271 2 R C 0.774 177.174 176.300 0.167 0.000 1.043 2 R CA 0.683 56.849 56.100 0.110 0.000 1.083 2 R CB 0.524 30.886 30.300 0.104 0.000 0.974 2 R HN 0.903 nan 8.270 nan 0.000 0.436 3 S N 1.194 116.994 115.700 0.167 0.000 2.632 3 S HA 0.266 4.736 4.470 0.000 0.000 0.267 3 S C 1.158 175.876 174.600 0.196 0.000 1.276 3 S CA -0.358 57.940 58.200 0.163 0.000 0.998 3 S CB 1.749 65.109 63.200 0.266 0.000 0.953 3 S HN 0.676 nan 8.310 nan 0.000 0.547 4 A N 0.578 123.370 122.820 -0.046 0.000 1.969 4 A HA 0.050 4.370 4.320 0.000 0.000 0.218 4 A C 1.765 179.377 177.584 0.046 0.000 1.169 4 A CA 1.071 53.057 52.037 -0.084 0.000 0.635 4 A CB -1.335 17.465 19.000 -0.334 0.000 0.810 4 A HN 0.913 nan 8.150 nan 0.000 0.445 5 Y N 1.388 121.781 120.300 0.155 0.000 2.128 5 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 5 Y C 3.079 179.050 175.900 0.119 0.000 1.154 5 Y CA 1.588 59.755 58.100 0.112 0.000 1.149 5 Y CB -0.575 37.923 38.460 0.062 0.000 0.976 5 Y HN 0.477 nan 8.280 nan 0.000 0.505 6 S N -0.589 115.264 115.700 0.254 0.000 2.440 6 S HA -0.281 4.189 4.470 0.000 0.000 0.240 6 S C 1.531 176.121 174.600 -0.016 0.000 1.014 6 S CA 1.519 59.762 58.200 0.072 0.000 0.980 6 S CB -1.028 62.149 63.200 -0.038 0.000 0.775 6 S HN 0.512 nan 8.310 nan 0.000 0.499 7 Y N 1.376 121.714 120.300 0.064 0.000 2.286 7 Y HA 0.268 4.819 4.550 0.000 0.000 0.293 7 Y C 2.275 178.226 175.900 0.085 0.000 1.124 7 Y CA 0.415 58.546 58.100 0.052 0.000 1.178 7 Y CB -0.391 38.081 38.460 0.020 0.000 1.010 7 Y HN 0.247 nan 8.280 nan 0.000 0.536 8 I N -0.378 120.349 120.570 0.263 0.000 2.202 8 I HA -0.280 3.890 4.170 0.000 0.000 0.242 8 I C 2.607 178.887 176.117 0.272 0.000 1.091 8 I CA 1.284 62.741 61.300 0.261 0.000 1.368 8 I CB -0.375 37.761 38.000 0.225 0.000 1.058 8 I HN 0.072 nan 8.210 nan 0.000 0.410 9 R N 1.119 121.729 120.500 0.183 0.000 2.094 9 R HA -0.262 4.078 4.340 0.000 0.000 0.239 9 R C 2.212 178.597 176.300 0.141 0.000 1.137 9 R CA 2.276 58.459 56.100 0.139 0.000 0.943 9 R CB -0.405 29.939 30.300 0.074 0.000 0.850 9 R HN 0.317 nan 8.270 nan 0.000 0.433 10 D N -0.423 120.020 120.400 0.071 0.000 2.178 10 D HA -0.137 4.503 4.640 0.000 0.000 0.201 10 D C 1.551 177.880 176.300 0.049 0.000 0.980 10 D CA 1.252 55.268 54.000 0.027 0.000 0.842 10 D CB 0.111 40.873 40.800 -0.063 0.000 0.948 10 D HN 0.445 nan 8.370 nan 0.000 0.472 11 A N -0.028 122.843 122.820 0.086 0.000 1.873 11 A HA -0.157 4.163 4.320 0.000 0.000 0.215 11 A C 1.806 179.353 177.584 -0.062 0.000 1.186 11 A CA 0.793 52.837 52.037 0.012 0.000 0.616 11 A CB -1.274 17.743 19.000 0.029 0.000 0.823 11 A HN 0.333 nan 8.150 nan 0.000 0.442 12 W N 0.828 122.141 121.300 0.023 0.000 3.096 12 W HA 0.118 4.778 4.660 -0.000 0.000 0.241 12 W C 1.716 178.249 176.519 0.023 0.000 1.316 12 W CA 0.758 58.119 57.345 0.026 0.000 1.520 12 W CB 0.001 29.474 29.460 0.022 0.000 1.128 12 W HN 0.498 nan 8.180 nan 0.000 0.707 13 E N -0.343 119.939 120.200 0.137 0.000 2.299 13 E HA -0.039 4.311 4.350 0.000 0.000 0.193 13 E C 0.408 177.038 176.600 0.049 0.000 0.998 13 E CA 0.604 57.062 56.400 0.096 0.000 0.851 13 E CB 0.003 29.738 29.700 0.058 0.000 0.795 13 E HN 0.144 nan 8.360 nan 0.000 0.492 14 N N 0.899 119.595 118.700 -0.007 0.000 2.765 14 N HA 0.089 4.829 4.740 0.000 0.000 0.277 14 N C -2.266 173.171 175.510 -0.121 0.000 1.750 14 N CA -0.832 52.194 53.050 -0.041 0.000 0.827 14 N CB 1.248 39.712 38.487 -0.038 0.000 1.200 14 N HN 0.037 nan 8.380 nan 0.000 0.494 15 P HA -0.107 nan 4.420 nan 0.000 0.224 15 P C 1.129 178.296 177.300 -0.221 0.000 1.142 15 P CA 1.009 63.901 63.100 -0.347 0.000 0.778 15 P CB 0.204 31.716 31.700 -0.314 0.000 0.764 16 G N -1.337 107.394 108.800 -0.116 0.000 3.189 16 G HA2 0.047 4.007 3.960 0.000 0.000 0.225 16 G HA3 0.047 4.007 3.960 0.000 0.000 0.225 16 G C -0.064 174.789 174.900 -0.079 0.000 1.159 16 G CA -0.057 44.998 45.100 -0.076 0.000 0.763 16 G HN 0.180 nan 8.290 nan 0.000 0.549 17 D N -0.551 119.791 120.400 -0.097 0.000 2.527 17 D HA 0.529 5.169 4.640 0.000 0.000 0.233 17 D C 0.870 177.112 176.300 -0.096 0.000 1.063 17 D CA 0.641 54.592 54.000 -0.082 0.000 0.880 17 D CB 1.902 42.665 40.800 -0.062 0.000 1.457 17 D HN 0.276 nan 8.370 nan 0.000 0.475 18 G N 0.941 109.694 108.800 -0.079 0.000 2.601 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 18 G C 0.828 175.677 174.900 -0.084 0.000 1.294 18 G CA 0.347 45.403 45.100 -0.073 0.000 0.912 18 G HN 0.533 nan 8.290 nan 0.000 0.574 19 Q N -0.943 118.815 119.800 -0.071 0.000 2.135 19 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 19 Q C 2.791 178.735 176.000 -0.092 0.000 0.981 19 Q CA 1.712 57.474 55.803 -0.067 0.000 0.856 19 Q CB -0.176 28.536 28.738 -0.044 0.000 0.902 19 Q HN 0.516 nan 8.270 nan 0.000 0.425 20 L N 0.851 121.991 121.223 -0.137 0.000 2.079 20 L HA -0.176 4.164 4.340 0.000 0.000 0.210 20 L C 2.160 178.905 176.870 -0.208 0.000 1.081 20 L CA 2.067 56.771 54.840 -0.227 0.000 0.752 20 L CB -0.983 40.837 42.059 -0.399 0.000 0.896 20 L HN 0.144 nan 8.230 nan 0.000 0.433 21 A N -0.784 121.939 122.820 -0.162 0.000 1.865 21 A HA -0.309 4.011 4.320 0.000 0.000 0.217 21 A C 2.351 179.899 177.584 -0.060 0.000 1.191 21 A CA 1.992 53.960 52.037 -0.115 0.000 0.623 21 A CB -0.837 18.102 19.000 -0.100 0.000 0.826 21 A HN 0.599 nan 8.150 nan 0.000 0.444 22 E N -0.445 119.715 120.200 -0.066 0.000 2.110 22 E HA -0.158 4.192 4.350 0.000 0.000 0.193 22 E C 1.993 178.621 176.600 0.047 0.000 0.988 22 E CA 0.922 57.309 56.400 -0.022 0.000 0.804 22 E CB -0.192 29.469 29.700 -0.065 0.000 0.745 22 E HN 0.617 nan 8.360 nan 0.000 0.458 23 L N 0.594 121.801 121.223 -0.025 0.000 1.989 23 L HA -0.252 4.088 4.340 0.000 0.000 0.211 23 L C 2.795 179.600 176.870 -0.108 0.000 1.071 23 L CA 1.223 56.035 54.840 -0.047 0.000 0.749 23 L CB -0.384 41.641 42.059 -0.057 0.000 0.890 23 L HN 0.262 nan 8.230 nan 0.000 0.431 24 Q N -1.059 118.660 119.800 -0.135 0.000 2.061 24 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 24 Q C 1.836 177.726 176.000 -0.182 0.000 0.984 24 Q CA 2.076 57.748 55.803 -0.218 0.000 0.846 24 Q CB -0.665 27.981 28.738 -0.155 0.000 0.902 24 Q HN 0.607 nan 8.270 nan 0.000 0.421 25 W N 1.809 122.984 121.300 -0.208 0.000 2.321 25 W HA -0.242 4.418 4.660 0.000 0.000 0.306 25 W C 2.083 178.488 176.519 -0.190 0.000 1.217 25 W CA 1.969 59.216 57.345 -0.163 0.000 1.257 25 W CB -0.059 29.332 29.460 -0.114 0.000 1.145 25 W HN 0.236 nan 8.180 nan 0.000 0.509 26 Q N -0.393 119.390 119.800 -0.028 0.000 1.994 26 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 26 Q C 2.362 178.122 176.000 -0.400 0.000 0.976 26 Q CA 1.699 57.381 55.803 -0.203 0.000 0.828 26 Q CB -0.431 28.301 28.738 -0.011 0.000 0.894 26 Q HN 0.245 nan 8.270 nan 0.000 0.432 27 R N 0.682 120.897 120.500 -0.476 0.000 2.094 27 R HA -0.212 4.128 4.340 0.000 0.000 0.239 27 R C 2.321 177.933 176.300 -1.146 0.000 1.137 27 R CA 1.873 57.480 56.100 -0.821 0.000 0.943 27 R CB -0.334 29.298 30.300 -1.114 0.000 0.850 27 R HN 0.375 nan 8.270 nan 0.000 0.433 28 Q N 0.473 119.613 119.800 -1.101 0.000 2.197 28 Q HA -0.263 4.077 4.340 0.000 0.000 0.207 28 Q C 2.121 177.868 176.000 -0.421 0.000 0.984 28 Q CA 1.534 56.834 55.803 -0.838 0.000 0.869 28 Q CB -0.175 28.276 28.738 -0.479 0.000 0.906 28 Q HN 0.541 nan 8.270 nan 0.000 0.426 29 Q N 0.551 120.092 119.800 -0.431 0.000 2.124 29 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 29 Q C 1.717 177.618 176.000 -0.166 0.000 0.977 29 Q CA 1.298 56.925 55.803 -0.294 0.000 0.850 29 Q CB 0.023 28.527 28.738 -0.390 0.000 0.901 29 Q HN 0.482 nan 8.270 nan 0.000 0.429 30 E N -0.591 119.491 120.200 -0.196 0.000 2.112 30 E HA -0.129 4.221 4.350 0.000 0.000 0.190 30 E C 1.665 178.335 176.600 0.116 0.000 0.979 30 E CA 0.467 56.840 56.400 -0.045 0.000 0.814 30 E CB 0.044 29.718 29.700 -0.043 0.000 0.762 30 E HN 0.395 nan 8.360 nan 0.000 0.460 31 W N 1.391 122.579 121.300 -0.187 0.000 2.358 31 W HA -0.072 4.588 4.660 0.000 0.000 0.303 31 W C 2.048 178.620 176.519 0.089 0.000 1.208 31 W CA 0.623 57.850 57.345 -0.197 0.000 1.274 31 W CB -0.761 28.240 29.460 -0.765 0.000 1.138 31 W HN 0.027 nan 8.180 nan 0.000 0.515 32 R N 0.094 120.811 120.500 0.360 0.000 2.200 32 R HA -0.126 4.214 4.340 0.000 0.000 0.234 32 R C 1.443 177.872 176.300 0.214 0.000 1.127 32 R CA 1.248 57.567 56.100 0.364 0.000 0.989 32 R CB -0.404 30.043 30.300 0.246 0.000 0.869 32 R HN 0.129 nan 8.270 nan 0.000 0.459 33 N N 0.555 119.348 118.700 0.155 0.000 2.353 33 N HA -0.005 4.735 4.740 0.000 0.000 0.185 33 N C -0.187 175.388 175.510 0.108 0.000 1.098 33 N CA 0.480 53.592 53.050 0.102 0.000 0.872 33 N CB 0.399 38.922 38.487 0.061 0.000 0.970 33 N HN 0.390 nan 8.380 nan 0.000 0.467 34 E N -0.251 120.038 120.200 0.148 0.000 2.292 34 E HA 0.447 4.797 4.350 0.000 0.000 0.258 34 E C 0.775 177.443 176.600 0.114 0.000 1.115 34 E CA -0.821 55.649 56.400 0.117 0.000 0.929 34 E CB 0.897 30.663 29.700 0.110 0.000 1.161 34 E HN 0.018 nan 8.360 nan 0.000 0.453 35 G N -0.222 108.624 108.800 0.075 0.000 2.486 35 G HA2 0.194 4.154 3.960 0.000 0.000 0.272 35 G HA3 0.194 4.154 3.960 0.000 0.000 0.272 35 G C 0.657 175.599 174.900 0.069 0.000 1.426 35 G CA 0.270 45.405 45.100 0.058 0.000 1.058 35 G HN 0.508 nan 8.290 nan 0.000 0.531 36 A N -2.006 120.836 122.820 0.036 0.000 1.975 36 A HA 0.418 4.738 4.320 0.000 0.000 0.215 36 A C 0.575 178.175 177.584 0.027 0.000 1.170 36 A CA 1.011 53.064 52.037 0.026 0.000 0.656 36 A CB 0.053 19.054 19.000 0.002 0.000 0.821 36 A HN 0.660 nan 8.150 nan 0.000 0.449 37 V N 1.575 121.499 119.914 0.016 0.000 2.462 37 V HA 0.349 4.469 4.120 0.000 0.000 0.288 37 V C -1.537 174.575 176.094 0.031 0.000 1.020 37 V CA -0.810 61.504 62.300 0.024 0.000 0.857 37 V CB 1.580 33.401 31.823 -0.004 0.000 1.013 37 V HN 0.293 nan 8.190 nan 0.000 0.431 38 E N 3.557 123.778 120.200 0.035 0.000 2.155 38 E HA 0.378 4.728 4.350 0.000 0.000 0.264 38 E C -0.216 176.422 176.600 0.062 0.000 0.886 38 E CA -0.710 55.711 56.400 0.035 0.000 0.752 38 E CB 2.472 32.168 29.700 -0.007 0.000 1.133 38 E HN 0.638 nan 8.360 nan 0.000 0.414 39 R N 3.749 124.330 120.500 0.136 0.000 2.590 39 R HA 0.286 4.626 4.340 0.000 0.000 0.274 39 R C 0.151 176.479 176.300 0.046 0.000 1.061 39 R CA -0.024 56.158 56.100 0.137 0.000 1.081 39 R CB 0.293 30.720 30.300 0.212 0.000 0.984 39 R HN 0.604 nan 8.270 nan 0.000 0.448 40 I N 0.250 120.824 120.570 0.006 0.000 2.689 40 I HA 0.316 4.486 4.170 0.000 0.000 0.299 40 I C 0.201 176.324 176.117 0.009 0.000 1.059 40 I CA -0.976 60.324 61.300 -0.000 0.000 1.055 40 I CB 2.535 40.517 38.000 -0.030 0.000 1.243 40 I HN 0.689 nan 8.210 nan 0.000 0.425 41 E N 2.880 123.096 120.200 0.026 0.000 2.077 41 E HA 0.004 4.354 4.350 0.000 0.000 0.193 41 E C -0.017 176.616 176.600 0.054 0.000 0.989 41 E CA 1.074 57.497 56.400 0.040 0.000 0.800 41 E CB 0.188 29.914 29.700 0.042 0.000 0.746 41 E HN 0.471 nan 8.360 nan 0.000 0.452 42 R N 0.462 120.983 120.500 0.035 0.000 2.725 42 R HA 0.363 4.703 4.340 0.000 0.000 0.277 42 R C -2.740 173.532 176.300 -0.047 0.000 0.987 42 R CA -2.238 53.873 56.100 0.018 0.000 0.901 42 R CB 1.338 31.666 30.300 0.047 0.000 1.207 42 R HN -0.094 nan 8.270 nan 0.000 0.463 43 P HA 0.080 nan 4.420 nan 0.000 0.267 43 P C 0.404 177.680 177.300 -0.040 0.000 1.200 43 P CA 0.134 63.146 63.100 -0.145 0.000 0.772 43 P CB 0.656 32.135 31.700 -0.369 0.000 0.855 44 T N 1.156 115.729 114.554 0.032 0.000 3.014 44 T HA 0.020 4.370 4.350 0.000 0.000 0.263 44 T C 0.660 175.350 174.700 -0.017 0.000 1.078 44 T CA 0.983 63.131 62.100 0.080 0.000 1.135 44 T CB -0.086 68.889 68.868 0.179 0.000 0.895 44 T HN 0.320 nan 8.240 nan 0.000 0.480 45 R N 1.351 121.717 120.500 -0.223 0.000 2.587 45 R HA 0.393 4.733 4.340 0.000 0.000 0.283 45 R C 0.876 176.937 176.300 -0.398 0.000 1.472 45 R CA -0.215 55.613 56.100 -0.455 0.000 1.578 45 R CB 0.302 30.028 30.300 -0.956 0.000 1.130 45 R HN 0.191 nan 8.270 nan 0.000 0.602 46 L N 1.934 123.056 121.223 -0.168 0.000 2.021 46 L HA -0.321 4.019 4.340 0.000 0.000 0.215 46 L C 2.010 178.812 176.870 -0.114 0.000 1.074 46 L CA 2.242 57.020 54.840 -0.105 0.000 0.760 46 L CB -0.153 41.963 42.059 0.094 0.000 0.889 46 L HN 0.646 nan 8.230 nan 0.000 0.433 47 D N -0.310 120.066 120.400 -0.039 0.000 2.133 47 D HA -0.315 4.325 4.640 0.000 0.000 0.195 47 D C 1.966 178.146 176.300 -0.200 0.000 0.997 47 D CA 1.670 55.622 54.000 -0.080 0.000 0.840 47 D CB -0.258 40.566 40.800 0.041 0.000 0.947 47 D HN 0.183 nan 8.370 nan 0.000 0.452 48 K N 1.166 121.373 120.400 -0.321 0.000 2.025 48 K HA 0.037 4.357 4.320 0.000 0.000 0.207 48 K C 2.235 178.629 176.600 -0.343 0.000 1.049 48 K CA 1.787 57.827 56.287 -0.411 0.000 0.933 48 K CB -0.724 31.315 32.500 -0.768 0.000 0.714 48 K HN 0.152 nan 8.250 nan 0.000 0.438 49 A N 0.995 123.574 122.820 -0.402 0.000 1.858 49 A HA -0.180 4.140 4.320 0.000 0.000 0.216 49 A C 2.163 179.759 177.584 0.021 0.000 1.190 49 A CA 1.834 53.789 52.037 -0.137 0.000 0.617 49 A CB -0.556 18.253 19.000 -0.318 0.000 0.827 49 A HN 0.352 nan 8.150 nan 0.000 0.443 50 R N -0.734 119.762 120.500 -0.008 0.000 2.081 50 R HA -0.109 4.231 4.340 0.000 0.000 0.235 50 R C 2.616 178.895 176.300 -0.036 0.000 1.131 50 R CA 1.429 57.546 56.100 0.027 0.000 0.960 50 R CB -0.487 29.736 30.300 -0.128 0.000 0.856 50 R HN 0.550 nan 8.270 nan 0.000 0.436 51 S N 0.851 116.498 115.700 -0.088 0.000 2.383 51 S HA -0.167 4.303 4.470 0.000 0.000 0.229 51 S C 1.738 176.329 174.600 -0.015 0.000 1.030 51 S CA 1.291 59.451 58.200 -0.067 0.000 1.002 51 S CB 0.039 63.189 63.200 -0.084 0.000 0.829 51 S HN 0.357 nan 8.310 nan 0.000 0.467 52 Q N -0.755 119.052 119.800 0.012 0.000 2.451 52 Q HA 0.219 4.559 4.340 0.000 0.000 0.206 52 Q C 1.389 177.444 176.000 0.092 0.000 0.947 52 Q CA 0.563 56.401 55.803 0.058 0.000 0.937 52 Q CB 0.356 29.150 28.738 0.093 0.000 1.025 52 Q HN 0.710 nan 8.270 nan 0.000 0.511 53 G N 0.253 109.109 108.800 0.093 0.000 2.318 53 G HA2 -0.263 3.697 3.960 0.000 0.000 0.172 53 G HA3 -0.263 3.697 3.960 0.000 0.000 0.172 53 G C -0.257 174.707 174.900 0.107 0.000 1.002 53 G CA -0.406 44.758 45.100 0.105 0.000 0.697 53 G HN 0.366 nan 8.290 nan 0.000 0.483 54 Y N 2.401 122.699 120.300 -0.004 0.000 2.578 54 Y HA 0.520 5.070 4.550 0.000 0.000 0.339 54 Y C 0.360 176.241 175.900 -0.030 0.000 1.231 54 Y CA 0.643 58.733 58.100 -0.017 0.000 1.461 54 Y CB 0.526 38.983 38.460 -0.006 0.000 1.323 54 Y HN 0.133 nan 8.280 nan 0.000 0.590 55 K N 3.833 123.745 120.400 -0.813 0.000 2.502 55 K HA 0.630 4.950 4.320 0.000 0.000 0.257 55 K C -1.415 174.609 176.600 -0.961 0.000 0.938 55 K CA -0.953 54.935 56.287 -0.665 0.000 0.819 55 K CB 1.966 34.273 32.500 -0.321 0.000 1.333 55 K HN 0.689 nan 8.250 nan 0.000 0.434 56 A N 3.225 125.707 122.820 -0.564 0.000 2.915 56 A HA 0.197 4.517 4.320 0.000 0.000 0.292 56 A C -0.267 177.178 177.584 -0.232 0.000 1.632 56 A CA 0.419 52.257 52.037 -0.333 0.000 1.337 56 A CB -0.413 18.530 19.000 -0.094 0.000 1.111 56 A HN 0.647 nan 8.150 nan 0.000 0.569 57 K N 1.292 121.533 120.400 -0.264 0.000 2.533 57 K HA 0.354 4.674 4.320 0.000 0.000 0.272 57 K C -0.889 175.580 176.600 -0.220 0.000 0.985 57 K CA -0.684 55.479 56.287 -0.207 0.000 0.876 57 K CB 1.203 33.577 32.500 -0.210 0.000 1.452 57 K HN 0.615 nan 8.250 nan 0.000 0.439 58 Q N 0.445 120.094 119.800 -0.253 0.000 2.297 58 Q HA 0.285 4.625 4.340 0.000 0.000 0.267 58 Q C 0.542 176.258 176.000 -0.474 0.000 1.006 58 Q CA 1.109 56.692 55.803 -0.367 0.000 0.896 58 Q CB 0.924 29.359 28.738 -0.504 0.000 1.186 58 Q HN 0.932 nan 8.270 nan 0.000 0.392 59 G N 1.296 109.895 108.800 -0.336 0.000 2.201 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.212 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.212 59 G C -0.091 174.705 174.900 -0.174 0.000 0.994 59 G CA -0.278 44.679 45.100 -0.237 0.000 0.644 59 G HN 0.476 nan 8.290 nan 0.000 0.508 60 V N 1.776 121.584 119.914 -0.176 0.000 2.370 60 V HA 0.741 4.861 4.120 0.000 0.000 0.279 60 V C 0.031 176.071 176.094 -0.090 0.000 1.029 60 V CA -0.518 61.699 62.300 -0.139 0.000 0.870 60 V CB 1.333 33.037 31.823 -0.199 0.000 0.984 60 V HN 0.271 nan 8.190 nan 0.000 0.451 61 I N 4.999 125.503 120.570 -0.110 0.000 2.646 61 I HA 0.615 4.785 4.170 0.000 0.000 0.299 61 I C -0.297 175.737 176.117 -0.138 0.000 1.036 61 I CA -0.470 60.735 61.300 -0.159 0.000 1.074 61 I CB 2.299 40.085 38.000 -0.356 0.000 1.258 61 I HN 0.286 nan 8.210 nan 0.000 0.430 62 V N 3.932 123.775 119.914 -0.118 0.000 2.656 62 V HA 0.925 5.045 4.120 0.000 0.000 0.307 62 V C -0.509 175.507 176.094 -0.131 0.000 1.051 62 V CA -0.643 61.588 62.300 -0.115 0.000 0.893 62 V CB 1.656 33.434 31.823 -0.076 0.000 0.999 62 V HN 0.859 nan 8.190 nan 0.000 0.426 63 A N 4.360 127.103 122.820 -0.129 0.000 2.422 63 A HA 0.828 5.148 4.320 0.000 0.000 0.302 63 A C -0.688 176.846 177.584 -0.085 0.000 1.041 63 A CA -0.776 51.236 52.037 -0.042 0.000 0.708 63 A CB 1.624 20.695 19.000 0.118 0.000 1.257 63 A HN 0.811 nan 8.150 nan 0.000 0.414 64 R N 1.781 122.220 120.500 -0.102 0.000 2.368 64 R HA 0.662 5.002 4.340 0.000 0.000 0.302 64 R C -1.524 174.749 176.300 -0.044 0.000 1.002 64 R CA -0.194 55.808 56.100 -0.164 0.000 0.929 64 R CB 1.059 31.141 30.300 -0.364 0.000 1.073 64 R HN 0.493 nan 8.270 nan 0.000 0.464 65 V N 3.322 123.244 119.914 0.013 0.000 2.656 65 V HA 0.366 4.486 4.120 0.000 0.000 0.307 65 V C -0.518 175.624 176.094 0.080 0.000 1.051 65 V CA -0.790 61.542 62.300 0.052 0.000 0.893 65 V CB 1.961 33.797 31.823 0.022 0.000 0.999 65 V HN 0.978 nan 8.190 nan 0.000 0.426 66 S N 3.377 119.084 115.700 0.011 0.000 2.501 66 S HA 0.917 5.387 4.470 0.000 0.000 0.301 66 S C -0.928 173.563 174.600 -0.181 0.000 1.096 66 S CA -0.667 57.385 58.200 -0.246 0.000 1.063 66 S CB 1.979 64.926 63.200 -0.422 0.000 1.042 66 S HN 0.502 nan 8.310 nan 0.000 0.494 67 V N 2.782 122.562 119.914 -0.223 0.000 2.925 67 V HA 0.590 4.710 4.120 0.000 0.000 0.311 67 V C -0.096 175.902 176.094 -0.160 0.000 1.104 67 V CA -1.156 61.064 62.300 -0.134 0.000 0.954 67 V CB 2.079 33.860 31.823 -0.070 0.000 1.022 67 V HN 1.108 nan 8.190 nan 0.000 0.427 68 R N 2.922 123.356 120.500 -0.110 0.000 2.570 68 R HA 0.222 4.562 4.340 0.000 0.000 0.277 68 R C -0.436 175.818 176.300 -0.077 0.000 1.039 68 R CA 0.042 56.084 56.100 -0.096 0.000 1.065 68 R CB 0.032 30.296 30.300 -0.059 0.000 0.964 68 R HN 0.685 nan 8.270 nan 0.000 0.428 69 K N 1.112 121.468 120.400 -0.074 0.000 2.107 69 K HA 0.481 4.801 4.320 0.000 0.000 0.251 69 K C 0.203 176.789 176.600 -0.023 0.000 1.012 69 K CA 0.588 56.849 56.287 -0.044 0.000 0.920 69 K CB 0.681 33.158 32.500 -0.038 0.000 1.033 69 K HN 0.940 nan 8.250 nan 0.000 0.478 70 G N 0.132 108.926 108.800 -0.009 0.000 2.549 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.404 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.404 70 G C -0.193 174.706 174.900 -0.001 0.000 1.292 70 G CA -0.329 44.769 45.100 -0.003 0.000 0.935 70 G HN 0.705 nan 8.290 nan 0.000 0.512 71 S N -0.096 115.605 115.700 0.001 0.000 2.596 71 S HA 0.765 5.235 4.470 0.000 0.000 0.262 71 S C 1.133 175.733 174.600 0.000 0.000 1.218 71 S CA 0.873 59.075 58.200 0.003 0.000 0.998 71 S CB 0.546 63.749 63.200 0.005 0.000 1.060 71 S HN 2.481 nan 8.310 nan 0.000 0.552 72 A N 0.103 122.924 122.820 0.003 0.000 2.445 72 A HA 0.516 4.836 4.320 0.000 0.000 0.242 72 A C 0.094 177.679 177.584 0.002 0.000 1.075 72 A CA -0.419 51.620 52.037 0.002 0.000 0.777 72 A CB -0.273 18.730 19.000 0.005 0.000 1.013 72 A HN 0.645 nan 8.150 nan 0.000 0.493 73 R N 0.900 121.400 120.500 0.001 0.000 3.070 73 R HA 0.287 4.627 4.340 0.000 0.000 0.252 73 R C -0.357 175.945 176.300 0.003 0.000 1.370 73 R CA -0.156 55.944 56.100 0.000 0.000 1.482 73 R CB 0.130 30.428 30.300 -0.003 0.000 1.220 73 R HN 0.640 nan 8.270 nan 0.000 0.622 74 K N 0.760 121.164 120.400 0.007 0.000 2.130 74 K HA 0.349 4.669 4.320 0.000 0.000 0.268 74 K C -0.460 176.147 176.600 0.012 0.000 0.983 74 K CA -0.460 55.833 56.287 0.011 0.000 0.893 74 K CB 0.886 33.396 32.500 0.016 0.000 1.066 74 K HN 0.186 nan 8.250 nan 0.000 0.450 75 R N 3.329 123.836 120.500 0.012 0.000 2.254 75 R HA 0.226 4.566 4.340 0.000 0.000 0.318 75 R C -0.050 176.260 176.300 0.016 0.000 1.031 75 R CA -0.801 55.303 56.100 0.007 0.000 0.905 75 R CB 1.047 31.348 30.300 0.002 0.000 1.050 75 R HN 0.603 nan 8.270 nan 0.000 0.456 76 R N 3.370 123.872 120.500 0.003 0.000 2.623 76 R HA -0.051 4.289 4.340 0.000 0.000 0.271 76 R C 0.324 176.602 176.300 -0.036 0.000 1.043 76 R CA -0.292 55.812 56.100 0.006 0.000 1.083 76 R CB 0.475 30.747 30.300 -0.047 0.000 0.974 76 R HN 0.673 nan 8.270 nan 0.000 0.436 77 H N 3.512 122.581 119.070 -0.000 0.000 3.070 77 H HA -0.027 4.529 4.556 0.000 0.000 0.313 77 H C -0.447 174.881 175.328 -0.001 0.000 0.997 77 H CA 0.501 56.549 56.048 -0.000 0.000 1.438 77 H CB 0.629 30.391 29.762 -0.000 0.000 1.455 77 H HN 0.609 nan 8.280 nan 0.000 0.575 78 K N 2.469 122.835 120.400 -0.056 0.000 2.356 78 K HA 0.245 4.565 4.320 0.000 0.000 0.195 78 K C 0.715 177.310 176.600 -0.007 0.000 1.037 78 K CA 0.516 56.755 56.287 -0.081 0.000 1.014 78 K CB 0.692 33.168 32.500 -0.040 0.000 0.815 78 K HN 0.680 nan 8.250 nan 0.000 0.507 79 A N 0.767 123.636 122.820 0.080 0.000 2.309 79 A HA 0.629 4.949 4.320 0.000 0.000 0.317 79 A C -0.004 177.694 177.584 0.190 0.000 1.134 79 A CA -0.501 51.596 52.037 0.100 0.000 0.866 79 A CB 0.491 19.529 19.000 0.063 0.000 1.329 79 A HN 0.158 nan 8.150 nan 0.000 0.477 80 G N -0.357 108.508 108.800 0.108 0.000 2.353 80 G HA2 0.458 4.418 3.960 0.000 0.000 0.239 80 G HA3 0.458 4.418 3.960 0.000 0.000 0.239 80 G C -0.216 174.694 174.900 0.015 0.000 1.295 80 G CA 0.218 45.365 45.100 0.078 0.000 0.884 80 G HN 0.650 nan 8.290 nan 0.000 0.537 81 R N -0.274 120.178 120.500 -0.079 0.000 2.626 81 R HA 0.335 4.675 4.340 0.000 0.000 0.274 81 R C 0.025 176.231 176.300 -0.157 0.000 1.031 81 R CA -0.855 55.136 56.100 -0.183 0.000 0.898 81 R CB 1.511 31.546 30.300 -0.442 0.000 1.222 81 R HN 0.800 nan 8.270 nan 0.000 0.455 82 R N 1.146 121.581 120.500 -0.109 0.000 2.441 82 R HA 0.212 4.552 4.340 0.000 0.000 0.284 82 R C 0.674 176.917 176.300 -0.094 0.000 1.070 82 R CA 0.235 56.289 56.100 -0.077 0.000 1.047 82 R CB 1.048 31.319 30.300 -0.049 0.000 1.016 82 R HN 0.856 nan 8.270 nan 0.000 0.477 83 S N 1.875 117.534 115.700 -0.069 0.000 2.461 83 S HA -0.334 4.136 4.470 0.000 0.000 0.266 83 S C 1.694 176.257 174.600 -0.061 0.000 1.138 83 S CA 1.686 59.851 58.200 -0.059 0.000 1.146 83 S CB -0.382 62.800 63.200 -0.031 0.000 1.042 83 S HN 0.740 nan 8.310 nan 0.000 0.448 84 K N 1.141 121.510 120.400 -0.052 0.000 2.113 84 K HA -0.032 4.288 4.320 0.000 0.000 0.208 84 K C 1.150 177.719 176.600 -0.052 0.000 1.047 84 K CA 1.152 57.414 56.287 -0.042 0.000 0.928 84 K CB -0.237 32.243 32.500 -0.033 0.000 0.716 84 K HN 0.405 nan 8.250 nan 0.000 0.446 85 R N 0.546 120.996 120.500 -0.082 0.000 2.694 85 R HA 0.161 4.501 4.340 0.000 0.000 0.334 85 R C 0.931 177.136 176.300 -0.158 0.000 1.143 85 R CA 0.054 56.100 56.100 -0.091 0.000 1.073 85 R CB 0.429 30.680 30.300 -0.082 0.000 1.366 85 R HN 0.313 nan 8.270 nan 0.000 0.577 86 Q N -0.558 119.150 119.800 -0.153 0.000 2.316 86 Q HA 0.164 4.504 4.340 0.000 0.000 0.235 86 Q C 0.766 176.778 176.000 0.019 0.000 0.863 86 Q CA 0.038 55.737 55.803 -0.172 0.000 0.939 86 Q CB 0.912 29.538 28.738 -0.188 0.000 1.108 86 Q HN 0.317 nan 8.270 nan 0.000 0.522 87 G N 0.208 109.009 108.800 0.002 0.000 2.568 87 G HA2 0.130 4.090 3.960 0.000 0.000 0.231 87 G HA3 0.130 4.090 3.960 0.000 0.000 0.231 87 G C 0.475 175.401 174.900 0.042 0.000 1.261 87 G CA -0.024 45.090 45.100 0.022 0.000 0.855 87 G HN 0.118 nan 8.290 nan 0.000 0.576 88 V N 0.558 120.496 119.914 0.039 0.000 3.110 88 V HA 0.005 4.125 4.120 0.000 0.000 0.233 88 V C 2.386 178.495 176.094 0.024 0.000 1.550 88 V CA 1.223 63.546 62.300 0.038 0.000 1.186 88 V CB -0.005 31.846 31.823 0.048 0.000 1.052 88 V HN 0.702 nan 8.190 nan 0.000 0.452 89 T N 0.580 115.147 114.554 0.021 0.000 2.894 89 T HA -0.021 4.329 4.350 0.000 0.000 0.258 89 T C 1.697 176.405 174.700 0.012 0.000 1.043 89 T CA 1.179 63.288 62.100 0.015 0.000 1.141 89 T CB -0.070 68.806 68.868 0.014 0.000 0.873 89 T HN 0.329 nan 8.240 nan 0.000 0.449 90 R N 0.135 120.642 120.500 0.012 0.000 2.334 90 R HA 0.342 4.682 4.340 0.000 0.000 0.216 90 R C 0.062 176.368 176.300 0.009 0.000 0.905 90 R CA -0.084 56.022 56.100 0.010 0.000 1.064 90 R CB 0.054 30.360 30.300 0.009 0.000 1.046 90 R HN 0.350 nan 8.270 nan 0.000 0.508 91 I N 2.297 122.873 120.570 0.010 0.000 2.496 91 I HA -0.015 4.155 4.170 0.000 0.000 0.285 91 I C 0.720 176.842 176.117 0.008 0.000 1.080 91 I CA 0.311 61.617 61.300 0.009 0.000 1.404 91 I CB 1.104 39.111 38.000 0.011 0.000 1.403 91 I HN 0.111 nan 8.210 nan 0.000 0.539 92 T N 4.350 118.908 114.554 0.007 0.000 2.942 92 T HA 0.570 4.920 4.350 0.000 0.000 0.289 92 T C 0.085 174.788 174.700 0.005 0.000 1.044 92 T CA -1.172 60.931 62.100 0.006 0.000 1.023 92 T CB 1.554 70.426 68.868 0.006 0.000 1.123 92 T HN 0.375 nan 8.240 nan 0.000 0.512 93 R N 0.435 120.937 120.500 0.003 0.000 2.583 93 R HA 0.394 4.734 4.340 0.000 0.000 0.268 93 R C 1.177 177.478 176.300 0.002 0.000 1.101 93 R CA -0.717 55.385 56.100 0.003 0.000 1.180 93 R CB 0.667 30.967 30.300 0.001 0.000 1.128 93 R HN 0.715 nan 8.270 nan 0.000 0.568 94 R N 0.370 120.871 120.500 0.002 0.000 2.280 94 R HA 0.091 4.431 4.340 0.000 0.000 0.195 94 R C 0.205 176.504 176.300 -0.002 0.000 0.935 94 R CA 0.526 56.627 56.100 0.001 0.000 1.033 94 R CB 0.281 30.583 30.300 0.003 0.000 0.964 94 R HN 0.272 nan 8.270 nan 0.000 0.489 95 K N 2.147 122.544 120.400 -0.005 0.000 2.159 95 K HA 0.072 4.392 4.320 0.000 0.000 0.266 95 K C -0.521 176.067 176.600 -0.019 0.000 0.975 95 K CA -0.596 55.683 56.287 -0.014 0.000 0.865 95 K CB 1.245 33.736 32.500 -0.015 0.000 1.087 95 K HN 0.052 nan 8.250 nan 0.000 0.446 96 D N 2.557 122.941 120.400 -0.027 0.000 2.358 96 D HA 0.003 4.643 4.640 0.000 0.000 0.244 96 D C 1.210 177.477 176.300 -0.055 0.000 1.163 96 D CA -0.284 53.699 54.000 -0.028 0.000 0.945 96 D CB 0.917 41.705 40.800 -0.021 0.000 1.152 96 D HN 0.392 nan 8.370 nan 0.000 0.451 97 I N -0.265 120.278 120.570 -0.044 0.000 2.361 97 I HA -0.298 3.872 4.170 0.000 0.000 0.251 97 I C 2.677 178.665 176.117 -0.215 0.000 1.133 97 I CA 1.152 62.412 61.300 -0.067 0.000 1.413 97 I CB -0.366 37.642 38.000 0.014 0.000 1.073 97 I HN 0.517 nan 8.210 nan 0.000 0.424 98 Q N 1.328 120.922 119.800 -0.342 0.000 2.124 98 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 98 Q C 2.285 178.056 176.000 -0.380 0.000 0.977 98 Q CA 1.646 57.027 55.803 -0.702 0.000 0.850 98 Q CB -0.017 28.435 28.738 -0.477 0.000 0.901 98 Q HN 0.305 nan 8.270 nan 0.000 0.429 99 R N -0.561 119.810 120.500 -0.215 0.000 2.090 99 R HA -0.059 4.281 4.340 0.000 0.000 0.228 99 R C 2.057 178.274 176.300 -0.138 0.000 1.110 99 R CA 1.279 57.288 56.100 -0.152 0.000 0.973 99 R CB -0.187 30.055 30.300 -0.097 0.000 0.869 99 R HN 0.185 nan 8.270 nan 0.000 0.440 100 V N 0.776 120.620 119.914 -0.117 0.000 2.407 100 V HA -0.197 3.923 4.120 0.000 0.000 0.248 100 V C 2.323 178.363 176.094 -0.090 0.000 1.055 100 V CA 1.870 64.123 62.300 -0.078 0.000 1.049 100 V CB -0.732 31.057 31.823 -0.058 0.000 0.662 100 V HN 0.536 nan 8.190 nan 0.000 0.455 101 A N -0.180 122.558 122.820 -0.137 0.000 1.898 101 A HA -0.209 4.111 4.320 0.000 0.000 0.216 101 A C 2.177 179.694 177.584 -0.111 0.000 1.181 101 A CA 1.670 53.638 52.037 -0.116 0.000 0.620 101 A CB -0.420 18.487 19.000 -0.155 0.000 0.819 101 A HN 0.618 nan 8.150 nan 0.000 0.442 102 E N -0.195 119.911 120.200 -0.157 0.000 2.110 102 E HA -0.212 4.138 4.350 0.000 0.000 0.193 102 E C 1.943 178.439 176.600 -0.174 0.000 0.988 102 E CA 1.331 57.639 56.400 -0.154 0.000 0.804 102 E CB -0.199 29.396 29.700 -0.176 0.000 0.745 102 E HN 0.730 nan 8.360 nan 0.000 0.458 103 E N 0.610 120.696 120.200 -0.190 0.000 2.106 103 E HA -0.125 4.225 4.350 0.000 0.000 0.192 103 E C 2.176 178.765 176.600 -0.019 0.000 0.984 103 E CA 0.553 56.818 56.400 -0.225 0.000 0.806 103 E CB 0.040 29.675 29.700 -0.108 0.000 0.750 103 E HN 0.154 nan 8.360 nan 0.000 0.458 104 R N 0.476 120.976 120.500 0.001 0.000 2.075 104 R HA -0.087 4.253 4.340 0.000 0.000 0.232 104 R C 2.399 178.723 176.300 0.040 0.000 1.126 104 R CA 1.073 57.191 56.100 0.031 0.000 0.963 104 R CB -0.304 30.000 30.300 0.006 0.000 0.858 104 R HN 0.084 nan 8.270 nan 0.000 0.435 105 A N 0.493 123.337 122.820 0.041 0.000 1.865 105 A HA -0.222 4.098 4.320 0.000 0.000 0.217 105 A C 2.207 179.923 177.584 0.220 0.000 1.191 105 A CA 2.012 54.132 52.037 0.138 0.000 0.623 105 A CB -0.830 18.235 19.000 0.108 0.000 0.826 105 A HN 0.310 nan 8.150 nan 0.000 0.444 106 S N -1.149 114.618 115.700 0.111 0.000 2.419 106 S HA -0.152 4.318 4.470 0.000 0.000 0.233 106 S C 2.157 176.895 174.600 0.231 0.000 1.016 106 S CA 1.127 59.413 58.200 0.144 0.000 0.974 106 S CB -0.377 62.785 63.200 -0.063 0.000 0.786 106 S HN 0.522 nan 8.310 nan 0.000 0.492 107 R N 0.217 120.848 120.500 0.218 0.000 2.090 107 R HA 0.013 4.353 4.340 0.000 0.000 0.228 107 R C 2.303 178.618 176.300 0.024 0.000 1.110 107 R CA 1.522 57.726 56.100 0.175 0.000 0.973 107 R CB -1.328 29.061 30.300 0.148 0.000 0.869 107 R HN 0.403 nan 8.270 nan 0.000 0.440 108 T N 0.547 115.056 114.554 -0.075 0.000 2.746 108 T HA -0.076 4.274 4.350 0.000 0.000 0.267 108 T C 0.483 174.897 174.700 -0.477 0.000 1.039 108 T CA 1.115 63.008 62.100 -0.345 0.000 1.142 108 T CB -0.114 68.403 68.868 -0.584 0.000 0.866 108 T HN 0.067 nan 8.240 nan 0.000 0.444 109 F N 1.978 121.944 119.950 0.027 0.000 2.387 109 F HA 0.314 4.841 4.527 0.000 0.000 0.332 109 F C -1.482 174.340 175.800 0.037 0.000 1.174 109 F CA -2.636 55.377 58.000 0.022 0.000 1.257 109 F CB 0.930 39.935 39.000 0.009 0.000 1.569 109 F HN -0.003 nan 8.300 nan 0.000 0.554 110 P HA -0.244 nan 4.420 nan 0.000 0.217 110 P C 0.993 178.363 177.300 0.115 0.000 1.148 110 P CA 1.617 64.786 63.100 0.116 0.000 0.828 110 P CB 0.197 31.931 31.700 0.056 0.000 0.783 111 N N -0.224 118.545 118.700 0.115 0.000 2.446 111 N HA -0.021 4.719 4.740 0.000 0.000 0.179 111 N C 0.777 176.331 175.510 0.073 0.000 1.054 111 N CA 0.302 53.402 53.050 0.083 0.000 0.905 111 N CB -0.675 37.854 38.487 0.070 0.000 0.973 111 N HN 0.226 nan 8.380 nan 0.000 0.448 112 L N 0.629 121.911 121.223 0.100 0.000 2.375 112 L HA 0.446 4.786 4.340 0.000 0.000 0.268 112 L C 0.380 177.269 176.870 0.032 0.000 1.058 112 L CA -0.850 54.013 54.840 0.038 0.000 0.803 112 L CB 1.037 43.092 42.059 -0.007 0.000 1.212 112 L HN -0.130 nan 8.230 nan 0.000 0.451 113 R N 0.524 121.009 120.500 -0.026 0.000 2.562 113 R HA 0.489 4.829 4.340 0.000 0.000 0.298 113 R C -1.114 175.150 176.300 -0.060 0.000 0.961 113 R CA -0.902 55.179 56.100 -0.031 0.000 0.881 113 R CB 2.213 32.480 30.300 -0.054 0.000 1.159 113 R HN 0.278 nan 8.270 nan 0.000 0.450 114 V N 4.551 124.433 119.914 -0.055 0.000 2.585 114 V HA -0.059 4.061 4.120 0.000 0.000 0.296 114 V C 1.190 177.271 176.094 -0.021 0.000 1.035 114 V CA 0.251 62.515 62.300 -0.060 0.000 1.084 114 V CB 0.970 32.739 31.823 -0.090 0.000 0.953 114 V HN 0.693 nan 8.190 nan 0.000 0.483 115 L N 3.829 125.045 121.223 -0.011 0.000 2.286 115 L HA 0.387 4.727 4.340 0.000 0.000 0.203 115 L C 0.650 177.570 176.870 0.083 0.000 1.068 115 L CA 1.406 56.280 54.840 0.056 0.000 0.811 115 L CB 0.392 42.471 42.059 0.033 0.000 0.989 115 L HN 0.832 nan 8.230 nan 0.000 0.467 116 N N -1.188 117.535 118.700 0.038 0.000 3.465 116 N HA 0.197 4.937 4.740 0.000 0.000 0.244 116 N C -1.529 173.980 175.510 -0.002 0.000 1.454 116 N CA 0.426 53.500 53.050 0.039 0.000 0.865 116 N CB 1.528 40.066 38.487 0.085 0.000 1.439 116 N HN 0.139 nan 8.380 nan 0.000 0.480 117 S N -0.554 115.150 115.700 0.005 0.000 2.587 117 S HA 0.797 5.267 4.470 0.000 0.000 0.269 117 S C -1.823 172.790 174.600 0.022 0.000 1.154 117 S CA -0.738 57.407 58.200 -0.092 0.000 0.824 117 S CB 1.769 64.889 63.200 -0.134 0.000 1.118 117 S HN 0.630 nan 8.310 nan 0.000 0.462 118 Y N -1.411 118.905 120.300 0.027 0.000 2.625 118 Y HA 0.840 5.390 4.550 0.000 0.000 0.338 118 Y C -0.297 175.639 175.900 0.060 0.000 1.123 118 Y CA -1.000 57.118 58.100 0.030 0.000 1.046 118 Y CB 0.935 39.348 38.460 -0.077 0.000 1.299 118 Y HN 0.833 nan 8.280 nan 0.000 0.464 119 S N 0.421 116.249 115.700 0.213 0.000 2.565 119 S HA 0.512 4.982 4.470 0.000 0.000 0.274 119 S C -0.059 174.536 174.600 -0.007 0.000 1.309 119 S CA -0.006 58.161 58.200 -0.056 0.000 1.043 119 S CB 0.631 63.818 63.200 -0.023 0.000 0.939 119 S HN 1.355 nan 8.310 nan 0.000 0.504 120 V N 1.582 121.491 119.914 -0.008 0.000 2.909 120 V HA 0.740 4.860 4.120 0.000 0.000 0.362 120 V C 0.691 177.124 176.094 0.564 0.000 1.356 120 V CA 0.149 62.548 62.300 0.164 0.000 1.195 120 V CB -0.847 31.048 31.823 0.119 0.000 1.256 120 V HN 1.400 nan 8.190 nan 0.000 0.567 121 G N 0.820 109.896 108.800 0.460 0.000 2.631 121 G HA2 0.192 4.152 3.960 0.000 0.000 0.504 121 G HA3 0.192 4.152 3.960 0.000 0.000 0.504 121 G C -0.837 174.357 174.900 0.490 0.000 1.306 121 G CA 0.051 45.447 45.100 0.493 0.000 0.897 121 G HN 1.599 nan 8.290 nan 0.000 0.520 122 Q N -1.082 119.003 119.800 0.476 0.000 2.756 122 Q HA 0.640 4.980 4.340 0.000 0.000 0.295 122 Q C -1.129 175.084 176.000 0.355 0.000 0.903 122 Q CA -0.282 55.746 55.803 0.375 0.000 0.768 122 Q CB 1.688 30.513 28.738 0.145 0.000 1.472 122 Q HN 0.930 nan 8.270 nan 0.000 0.416 123 D N -0.166 120.380 120.400 0.244 0.000 2.723 123 D HA 0.357 4.997 4.640 0.000 0.000 0.247 123 D C 0.863 177.219 176.300 0.092 0.000 1.134 123 D CA -0.046 54.075 54.000 0.202 0.000 1.099 123 D CB -0.038 40.916 40.800 0.255 0.000 1.287 123 D HN 0.672 nan 8.370 nan 0.000 0.634 124 G N -1.203 107.641 108.800 0.074 0.000 2.509 124 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 124 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 124 G C 1.195 176.102 174.900 0.012 0.000 1.124 124 G CA 0.795 45.921 45.100 0.042 0.000 0.776 124 G HN 0.608 nan 8.290 nan 0.000 0.547 125 R N -0.546 119.949 120.500 -0.009 0.000 2.565 125 R HA 0.318 4.658 4.340 0.000 0.000 0.347 125 R C 0.065 176.298 176.300 -0.112 0.000 1.010 125 R CA -0.282 55.793 56.100 -0.042 0.000 1.126 125 R CB 0.027 30.313 30.300 -0.024 0.000 1.331 125 R HN 0.442 nan 8.270 nan 0.000 0.552 126 Q N 0.293 119.982 119.800 -0.186 0.000 2.776 126 Q HA 0.370 4.710 4.340 0.000 0.000 0.289 126 Q C -1.897 173.846 176.000 -0.428 0.000 0.912 126 Q CA -1.216 54.382 55.803 -0.342 0.000 0.789 126 Q CB 1.188 29.615 28.738 -0.517 0.000 1.498 126 Q HN 0.044 nan 8.270 nan 0.000 0.408 127 K N 0.542 120.691 120.400 -0.418 0.000 2.375 127 K HA 0.590 4.910 4.320 0.000 0.000 0.249 127 K C -1.337 175.057 176.600 -0.344 0.000 0.942 127 K CA -0.673 55.460 56.287 -0.258 0.000 0.806 127 K CB 2.007 34.491 32.500 -0.027 0.000 1.227 127 K HN 0.436 nan 8.250 nan 0.000 0.430 128 W N 1.445 122.718 121.300 -0.045 0.000 2.702 128 W HA 0.317 4.977 4.660 0.000 0.000 0.331 128 W C -0.279 176.033 176.519 -0.344 0.000 1.049 128 W CA -0.437 56.840 57.345 -0.114 0.000 1.230 128 W CB 1.773 31.168 29.460 -0.107 0.000 1.408 128 W HN 0.656 nan 8.180 nan 0.000 0.492 129 H N 0.146 119.242 119.070 0.042 0.000 2.851 129 H HA 0.294 4.850 4.556 0.000 0.000 0.372 129 H C -0.611 174.557 175.328 -0.266 0.000 1.158 129 H CA -0.670 55.307 56.048 -0.118 0.000 1.159 129 H CB 2.357 32.046 29.762 -0.121 0.000 1.757 129 H HN 0.195 nan 8.280 nan 0.000 0.546 130 E N 1.402 121.338 120.200 -0.440 0.000 2.191 130 E HA 0.510 4.860 4.350 0.000 0.000 0.274 130 E C -0.862 175.409 176.600 -0.549 0.000 0.948 130 E CA -0.943 55.137 56.400 -0.534 0.000 0.802 130 E CB 2.751 32.036 29.700 -0.692 0.000 1.137 130 E HN 0.124 nan 8.360 nan 0.000 0.397 131 V N 3.783 123.513 119.914 -0.308 0.000 2.540 131 V HA 0.372 4.492 4.120 0.000 0.000 0.302 131 V C -0.161 175.835 176.094 -0.163 0.000 1.035 131 V CA -0.728 61.445 62.300 -0.213 0.000 0.873 131 V CB 1.571 33.317 31.823 -0.129 0.000 0.992 131 V HN 0.580 nan 8.190 nan 0.000 0.428 132 I N 5.687 126.195 120.570 -0.103 0.000 2.315 132 I HA 0.429 4.599 4.170 0.000 0.000 0.291 132 I C -0.800 175.272 176.117 -0.074 0.000 1.006 132 I CA -0.176 61.098 61.300 -0.042 0.000 1.265 132 I CB 1.105 39.139 38.000 0.057 0.000 1.387 132 I HN 0.368 nan 8.210 nan 0.000 0.475 133 L N 7.331 128.478 121.223 -0.128 0.000 2.354 133 L HA 0.587 4.927 4.340 0.000 0.000 0.269 133 L C -0.536 176.245 176.870 -0.149 0.000 1.005 133 L CA -0.529 54.218 54.840 -0.154 0.000 0.819 133 L CB 1.855 43.765 42.059 -0.248 0.000 1.311 133 L HN 0.326 nan 8.230 nan 0.000 0.423 134 I N 0.868 121.356 120.570 -0.137 0.000 2.530 134 I HA 0.278 4.448 4.170 0.000 0.000 0.297 134 I C -0.592 175.454 176.117 -0.118 0.000 1.011 134 I CA -0.461 60.752 61.300 -0.145 0.000 1.107 134 I CB 1.822 39.708 38.000 -0.192 0.000 1.285 134 I HN 0.566 nan 8.210 nan 0.000 0.436 135 D N 8.224 128.566 120.400 -0.096 0.000 2.441 135 D HA 0.235 4.875 4.640 0.000 0.000 0.221 135 D C -1.546 174.731 176.300 -0.039 0.000 1.156 135 D CA -2.020 51.955 54.000 -0.041 0.000 0.896 135 D CB 1.404 42.208 40.800 0.007 0.000 1.028 135 D HN 0.231 nan 8.370 nan 0.000 0.509 136 P HA -0.055 nan 4.420 nan 0.000 0.234 136 P C 0.355 177.638 177.300 -0.028 0.000 1.167 136 P CA 0.464 63.524 63.100 -0.066 0.000 0.763 136 P CB 0.550 32.207 31.700 -0.072 0.000 0.835 137 N N -1.522 117.177 118.700 -0.001 0.000 2.254 137 N HA -0.021 4.719 4.740 0.000 0.000 0.190 137 N C 0.502 176.013 175.510 0.002 0.000 1.107 137 N CA 0.099 53.148 53.050 -0.002 0.000 0.869 137 N CB -0.183 38.301 38.487 -0.005 0.000 0.983 137 N HN 0.290 nan 8.380 nan 0.000 0.487 138 H N 3.447 122.490 119.070 -0.045 0.000 2.620 138 H HA 0.136 4.692 4.556 0.000 0.000 0.313 138 H C -1.483 173.817 175.328 -0.046 0.000 1.075 138 H CA -1.517 54.506 56.048 -0.042 0.000 1.397 138 H CB 1.793 31.527 29.762 -0.047 0.000 1.446 138 H HN -0.035 nan 8.280 nan 0.000 0.493 139 P HA -0.139 nan 4.420 nan 0.000 0.219 139 P C 1.045 178.443 177.300 0.165 0.000 1.146 139 P CA 1.320 64.465 63.100 0.076 0.000 0.808 139 P CB 0.144 31.831 31.700 -0.023 0.000 0.779 140 A N -0.323 122.726 122.820 0.382 0.000 2.019 140 A HA -0.111 4.209 4.320 0.000 0.000 0.219 140 A C 2.297 179.883 177.584 0.004 0.000 1.164 140 A CA 1.160 53.258 52.037 0.102 0.000 0.644 140 A CB -1.290 17.654 19.000 -0.094 0.000 0.805 140 A HN 0.180 nan 8.150 nan 0.000 0.449 141 I N -1.295 119.285 120.570 0.016 0.000 2.731 141 I HA -0.157 4.013 4.170 0.000 0.000 0.260 141 I C 2.452 178.544 176.117 -0.042 0.000 1.138 141 I CA 0.583 61.851 61.300 -0.052 0.000 1.461 141 I CB -0.211 37.739 38.000 -0.084 0.000 1.128 141 I HN 0.361 nan 8.210 nan 0.000 0.438 142 Q N 0.715 120.511 119.800 -0.007 0.000 2.291 142 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 142 Q C 0.942 176.936 176.000 -0.009 0.000 0.976 142 Q CA 0.966 56.759 55.803 -0.017 0.000 0.875 142 Q CB -0.078 28.657 28.738 -0.006 0.000 0.927 142 Q HN 0.473 nan 8.270 nan 0.000 0.450 143 N N 0.566 119.265 118.700 -0.001 0.000 2.230 143 N HA 0.002 4.742 4.740 0.000 0.000 0.202 143 N C -0.594 174.914 175.510 -0.005 0.000 1.119 143 N CA 0.210 53.261 53.050 0.001 0.000 0.851 143 N CB 0.473 38.964 38.487 0.007 0.000 0.990 143 N HN 0.189 nan 8.380 nan 0.000 0.497 144 D N 0.964 121.353 120.400 -0.017 0.000 2.225 144 D HA 0.063 4.703 4.640 0.000 0.000 0.248 144 D C 0.174 176.477 176.300 0.005 0.000 1.096 144 D CA -0.170 53.818 54.000 -0.019 0.000 0.863 144 D CB 1.423 42.195 40.800 -0.047 0.000 1.156 144 D HN -0.031 nan 8.370 nan 0.000 0.450 145 D N 2.119 122.531 120.400 0.020 0.000 2.312 145 D HA -0.090 4.550 4.640 0.000 0.000 0.211 145 D C 0.499 176.848 176.300 0.083 0.000 0.964 145 D CA 0.747 54.774 54.000 0.045 0.000 0.877 145 D CB 0.522 41.343 40.800 0.033 0.000 0.924 145 D HN 0.523 nan 8.370 nan 0.000 0.515 146 D N -0.272 120.173 120.400 0.075 0.000 2.367 146 D HA 0.097 4.737 4.640 0.000 0.000 0.207 146 D C 1.801 178.223 176.300 0.204 0.000 1.034 146 D CA 0.159 54.237 54.000 0.130 0.000 0.861 146 D CB 1.030 41.875 40.800 0.075 0.000 0.943 146 D HN 0.254 nan 8.370 nan 0.000 0.515 147 L N 0.269 121.523 121.223 0.051 0.000 2.993 147 L HA 0.033 4.373 4.340 0.000 0.000 0.264 147 L C 2.062 178.694 176.870 -0.396 0.000 1.154 147 L CA 0.133 54.860 54.840 -0.188 0.000 0.972 147 L CB 0.331 42.278 42.059 -0.187 0.000 1.373 147 L HN -0.141 nan 8.230 nan 0.000 0.564 148 S N 0.890 116.504 115.700 -0.144 0.000 2.465 148 S HA -0.197 4.273 4.470 0.000 0.000 0.241 148 S C 1.798 176.332 174.600 -0.110 0.000 1.000 148 S CA 0.898 59.026 58.200 -0.121 0.000 0.964 148 S CB -0.659 62.532 63.200 -0.016 0.000 0.763 148 S HN 0.670 nan 8.310 nan 0.000 0.512 149 W N 1.079 122.376 121.300 -0.004 0.000 2.374 149 W HA 0.053 4.713 4.660 0.000 0.000 0.288 149 W C 1.664 178.183 176.519 -0.000 0.000 1.218 149 W CA 0.248 57.591 57.345 -0.002 0.000 1.245 149 W CB -0.878 28.579 29.460 -0.004 0.000 1.126 149 W HN 0.355 nan 8.180 nan 0.000 0.545 150 I N 1.185 121.187 120.570 -0.947 0.000 3.334 150 I HA -0.139 4.031 4.170 0.000 0.000 0.282 150 I C 1.236 177.155 176.117 -0.331 0.000 1.313 150 I CA 0.588 61.363 61.300 -0.874 0.000 1.396 150 I CB -0.129 37.063 38.000 -1.347 0.000 1.054 150 I HN -0.055 nan 8.210 nan 0.000 0.495 151 C N 1.113 120.291 119.300 -0.203 0.000 2.673 151 C HA 0.361 4.821 4.460 0.000 0.000 0.264 151 C C 1.568 176.541 174.990 -0.028 0.000 1.304 151 C CA -0.307 58.651 59.018 -0.100 0.000 1.727 151 C CB -1.416 26.277 27.740 -0.079 0.000 1.932 151 C HN 0.535 nan 8.230 nan 0.000 0.563 152 A N 1.379 124.207 122.820 0.014 0.000 2.462 152 A HA 0.189 4.509 4.320 0.000 0.000 0.243 152 A C 0.958 178.567 177.584 0.041 0.000 1.076 152 A CA 0.182 52.246 52.037 0.046 0.000 0.773 152 A CB 0.214 19.268 19.000 0.090 0.000 1.010 152 A HN 0.430 nan 8.150 nan 0.000 0.493 153 D N 1.059 121.480 120.400 0.035 0.000 2.149 153 D HA -0.189 4.451 4.640 0.000 0.000 0.194 153 D C 1.272 177.598 176.300 0.045 0.000 1.001 153 D CA 2.116 56.136 54.000 0.033 0.000 0.849 153 D CB -0.188 40.629 40.800 0.027 0.000 0.939 153 D HN 0.812 nan 8.370 nan 0.000 0.449 154 D N -0.214 120.219 120.400 0.054 0.000 2.378 154 D HA -0.118 4.522 4.640 0.000 0.000 0.227 154 D C 1.214 177.563 176.300 0.082 0.000 1.012 154 D CA 0.479 54.516 54.000 0.062 0.000 0.905 154 D CB -0.226 40.609 40.800 0.059 0.000 0.895 154 D HN 0.110 nan 8.370 nan 0.000 0.532 155 Q N -0.080 119.773 119.800 0.089 0.000 2.282 155 Q HA 0.309 4.649 4.340 0.000 0.000 0.206 155 Q C 0.279 176.325 176.000 0.077 0.000 0.878 155 Q CA -0.005 55.863 55.803 0.108 0.000 0.944 155 Q CB 0.691 29.504 28.738 0.126 0.000 1.100 155 Q HN 0.405 nan 8.270 nan 0.000 0.509 156 A N 1.787 124.647 122.820 0.067 0.000 2.520 156 A HA 0.060 4.380 4.320 0.000 0.000 0.245 156 A C 0.276 177.926 177.584 0.109 0.000 1.072 156 A CA 0.098 52.177 52.037 0.070 0.000 0.761 156 A CB 0.050 19.084 19.000 0.056 0.000 1.004 156 A HN 0.405 nan 8.150 nan 0.000 0.499 157 D N 0.678 121.168 120.400 0.149 0.000 2.911 157 D HA -0.230 4.410 4.640 0.000 0.000 0.227 157 D C 1.436 177.866 176.300 0.215 0.000 1.164 157 D CA 1.262 55.433 54.000 0.285 0.000 0.782 157 D CB -0.585 40.403 40.800 0.314 0.000 1.094 157 D HN 0.958 nan 8.370 nan 0.000 0.425 158 R N -0.134 120.432 120.500 0.109 0.000 2.133 158 R HA -0.165 4.175 4.340 0.000 0.000 0.247 158 R C 2.053 178.363 176.300 0.015 0.000 1.151 158 R CA 1.709 57.855 56.100 0.076 0.000 0.971 158 R CB -0.797 29.555 30.300 0.086 0.000 0.866 158 R HN 0.273 nan 8.270 nan 0.000 0.447 159 V N 0.976 120.830 119.914 -0.100 0.000 2.490 159 V HA -0.170 3.950 4.120 0.000 0.000 0.250 159 V C 1.598 177.530 176.094 -0.269 0.000 1.061 159 V CA 1.538 63.688 62.300 -0.250 0.000 1.064 159 V CB -0.449 31.098 31.823 -0.459 0.000 0.670 159 V HN 0.365 nan 8.190 nan 0.000 0.461 160 F N 0.097 120.055 119.950 0.013 0.000 2.748 160 F HA 0.151 4.678 4.527 0.000 0.000 0.299 160 F C 2.199 178.004 175.800 0.008 0.000 1.154 160 F CA 0.567 58.571 58.000 0.007 0.000 1.446 160 F CB -0.035 38.969 39.000 0.007 0.000 1.112 160 F HN 0.058 nan 8.300 nan 0.000 0.584 161 R N -0.351 120.232 120.500 0.138 0.000 2.509 161 R HA 0.273 4.613 4.340 0.000 0.000 0.300 161 R C 1.255 177.583 176.300 0.047 0.000 0.985 161 R CA 0.460 56.616 56.100 0.092 0.000 1.092 161 R CB 0.598 30.951 30.300 0.089 0.000 1.237 161 R HN 0.228 nan 8.270 nan 0.000 0.546 162 G N 1.383 110.197 108.800 0.023 0.000 2.148 162 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 162 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 162 G C 0.592 175.493 174.900 0.002 0.000 0.981 162 G CA -0.008 45.094 45.100 0.003 0.000 0.670 162 G HN 0.297 nan 8.290 nan 0.000 0.528 163 L N 0.667 121.897 121.223 0.012 0.000 2.650 163 L HA 0.145 4.485 4.340 0.000 0.000 0.235 163 L C 1.460 178.342 176.870 0.021 0.000 1.149 163 L CA 0.484 55.337 54.840 0.022 0.000 0.887 163 L CB -0.466 41.622 42.059 0.048 0.000 1.021 163 L HN 0.220 nan 8.230 nan 0.000 0.441 164 T N -0.413 114.141 114.554 0.000 0.000 2.874 164 T HA 0.282 4.632 4.350 0.000 0.000 0.281 164 T C 1.404 176.102 174.700 -0.003 0.000 0.994 164 T CA 0.200 62.301 62.100 0.001 0.000 1.015 164 T CB 1.928 70.776 68.868 -0.033 0.000 1.028 164 T HN 0.308 nan 8.240 nan 0.000 0.523 165 G N 0.669 109.471 108.800 0.004 0.000 2.418 165 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 165 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 165 G C 1.707 176.603 174.900 -0.007 0.000 1.158 165 G CA 0.871 45.971 45.100 -0.000 0.000 0.771 165 G HN 0.776 nan 8.290 nan 0.000 0.545 166 A N 0.711 123.522 122.820 -0.015 0.000 1.969 166 A HA 0.218 4.538 4.320 0.000 0.000 0.218 166 A C 2.647 180.214 177.584 -0.030 0.000 1.169 166 A CA 1.943 53.965 52.037 -0.026 0.000 0.635 166 A CB -0.857 18.112 19.000 -0.052 0.000 0.810 166 A HN 0.494 nan 8.150 nan 0.000 0.445 167 G N -0.405 108.376 108.800 -0.032 0.000 2.414 167 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 167 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 167 G C 1.768 176.658 174.900 -0.015 0.000 1.188 167 G CA 0.843 45.927 45.100 -0.027 0.000 0.783 167 G HN 0.540 nan 8.290 nan 0.000 0.537 168 R N -0.064 120.429 120.500 -0.012 0.000 2.081 168 R HA 0.022 4.362 4.340 0.000 0.000 0.235 168 R C 2.842 179.137 176.300 -0.008 0.000 1.131 168 R CA 1.177 57.271 56.100 -0.010 0.000 0.960 168 R CB -0.229 30.063 30.300 -0.013 0.000 0.856 168 R HN 0.264 nan 8.270 nan 0.000 0.436 169 R N 0.083 120.579 120.500 -0.007 0.000 2.073 169 R HA -0.109 4.231 4.340 0.000 0.000 0.234 169 R C 2.040 178.338 176.300 -0.003 0.000 1.134 169 R CA 1.605 57.703 56.100 -0.004 0.000 0.952 169 R CB -0.412 29.888 30.300 0.000 0.000 0.850 169 R HN 0.167 nan 8.270 nan 0.000 0.433 170 N N 1.004 119.700 118.700 -0.007 0.000 2.364 170 N HA -0.134 4.606 4.740 0.000 0.000 0.183 170 N C 1.054 176.562 175.510 -0.004 0.000 1.022 170 N CA 1.091 54.137 53.050 -0.006 0.000 0.883 170 N CB 0.135 38.614 38.487 -0.014 0.000 0.965 170 N HN 0.097 nan 8.380 nan 0.000 0.438 171 R N -0.866 119.631 120.500 -0.004 0.000 2.310 171 R HA 0.179 4.519 4.340 0.000 0.000 0.202 171 R C 0.691 176.990 176.300 -0.001 0.000 0.933 171 R CA 0.541 56.640 56.100 -0.002 0.000 1.054 171 R CB 0.004 30.303 30.300 -0.002 0.000 0.985 171 R HN 0.261 nan 8.270 nan 0.000 0.489 172 G N 1.397 110.196 108.800 -0.001 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 0.408 175.306 174.900 -0.002 0.000 1.024 172 G CA -0.089 45.011 45.100 -0.001 0.000 0.755 172 G HN 0.329 nan 8.290 nan 0.000 0.507 173 L N 0.245 121.465 121.223 -0.004 0.000 2.628 173 L HA 0.164 4.504 4.340 0.000 0.000 0.229 173 L C 2.468 179.333 176.870 -0.008 0.000 1.137 173 L CA 0.568 55.404 54.840 -0.006 0.000 0.909 173 L CB 0.079 42.133 42.059 -0.009 0.000 1.137 173 L HN 0.271 nan 8.230 nan 0.000 0.470 174 S N 0.332 116.029 115.700 -0.005 0.000 2.344 174 S HA -0.066 4.404 4.470 0.000 0.000 0.217 174 S C 1.328 175.924 174.600 -0.006 0.000 1.033 174 S CA 1.021 59.218 58.200 -0.005 0.000 1.017 174 S CB -0.406 62.793 63.200 -0.002 0.000 0.941 174 S HN 0.525 nan 8.310 nan 0.000 0.430 175 G N 0.748 109.545 108.800 -0.004 0.000 2.441 175 G HA2 0.218 4.178 3.960 0.000 0.000 0.243 175 G HA3 0.218 4.178 3.960 0.000 0.000 0.243 175 G C 0.279 175.175 174.900 -0.006 0.000 1.281 175 G CA -0.360 44.738 45.100 -0.004 0.000 0.854 175 G HN 0.353 nan 8.290 nan 0.000 0.560 176 K N 1.658 122.055 120.400 -0.006 0.000 2.361 176 K HA 0.136 4.456 4.320 0.000 0.000 0.194 176 K C 1.663 178.259 176.600 -0.006 0.000 1.032 176 K CA 0.492 56.775 56.287 -0.007 0.000 1.048 176 K CB 0.902 33.396 32.500 -0.009 0.000 0.842 176 K HN 0.534 nan 8.250 nan 0.000 0.526 177 G N 1.227 110.024 108.800 -0.005 0.000 3.306 177 G HA2 0.077 4.037 3.960 0.000 0.000 0.202 177 G HA3 0.077 4.037 3.960 0.000 0.000 0.202 177 G C -0.830 174.068 174.900 -0.003 0.000 1.673 177 G CA -0.407 44.690 45.100 -0.004 0.000 0.776 177 G HN -0.040 nan 8.290 nan 0.000 0.740 178 K N 0.744 121.143 120.400 -0.002 0.000 2.524 178 K HA 0.302 4.622 4.320 0.000 0.000 0.279 178 K C 1.120 177.720 176.600 -0.001 0.000 0.993 178 K CA 1.197 57.483 56.287 -0.001 0.000 1.030 178 K CB 0.047 32.547 32.500 -0.001 0.000 0.891 178 K HN 1.124 nan 8.250 nan 0.000 0.488 179 G N 1.836 110.636 108.800 -0.000 0.000 2.217 179 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 179 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 179 G C 0.394 175.294 174.900 -0.000 0.000 0.990 179 G CA 0.546 45.646 45.100 0.000 0.000 0.627 179 G HN 0.764 nan 8.290 nan 0.000 0.522 180 S N -0.137 115.562 115.700 -0.001 0.000 2.575 180 S HA 0.415 4.885 4.470 0.000 0.000 0.237 180 S C 1.250 175.849 174.600 -0.002 0.000 0.975 180 S CA 0.814 59.013 58.200 -0.002 0.000 0.960 180 S CB 0.638 63.836 63.200 -0.003 0.000 0.822 180 S HN 0.334 nan 8.310 nan 0.000 0.472 181 E N 2.627 122.826 120.200 -0.001 0.000 2.160 181 E HA -0.075 4.275 4.350 0.000 0.000 0.195 181 E C 1.408 178.007 176.600 -0.001 0.000 0.991 181 E CA 1.203 57.602 56.400 -0.001 0.000 0.810 181 E CB -0.162 29.538 29.700 -0.001 0.000 0.742 181 E HN 0.623 nan 8.360 nan 0.000 0.466 182 K N -0.488 119.912 120.400 -0.000 0.000 2.373 182 K HA 0.139 4.459 4.320 0.000 0.000 0.202 182 K C 1.324 177.924 176.600 0.000 0.000 1.025 182 K CA 0.740 57.027 56.287 -0.000 0.000 1.115 182 K CB 0.859 33.359 32.500 0.000 0.000 0.858 182 K HN 0.186 nan 8.250 nan 0.000 0.525 183 T N -1.812 112.742 114.554 -0.000 0.000 3.046 183 T HA 0.079 4.429 4.350 0.000 0.000 0.242 183 T C 0.995 175.694 174.700 -0.001 0.000 1.018 183 T CA -0.175 61.925 62.100 -0.001 0.000 1.131 183 T CB 0.136 69.003 68.868 -0.001 0.000 0.904 183 T HN -0.020 nan 8.240 nan 0.000 0.459 184 R N 2.631 123.129 120.500 -0.002 0.000 2.404 184 R HA 0.361 4.701 4.340 0.000 0.000 0.291 184 R C -1.738 174.560 176.300 -0.002 0.000 1.025 184 R CA -1.882 54.216 56.100 -0.003 0.000 0.991 184 R CB 1.104 31.401 30.300 -0.005 0.000 1.053 184 R HN 0.090 nan 8.270 nan 0.000 0.479 185 P HA 0.025 nan 4.420 nan 0.000 0.240 185 P C -0.810 176.489 177.300 -0.001 0.000 1.190 185 P CA 0.428 63.526 63.100 -0.002 0.000 0.781 185 P CB 0.510 32.209 31.700 -0.002 0.000 0.931 186 S N -1.903 113.797 115.700 0.001 0.000 2.552 186 S HA 0.313 4.783 4.470 0.000 0.000 0.272 186 S C 0.516 175.118 174.600 0.003 0.000 1.150 186 S CA -0.825 57.376 58.200 0.003 0.000 0.849 186 S CB 0.605 63.808 63.200 0.005 0.000 1.113 186 S HN -0.149 nan 8.310 nan 0.000 0.458 187 L N 1.145 122.370 121.223 0.004 0.000 2.056 187 L HA 0.022 4.362 4.340 0.000 0.000 0.207 187 L C 2.964 179.837 176.870 0.005 0.000 1.078 187 L CA 1.510 56.353 54.840 0.004 0.000 0.749 187 L CB -0.412 41.650 42.059 0.005 0.000 0.901 187 L HN 0.854 nan 8.230 nan 0.000 0.433 188 R N 0.284 120.788 120.500 0.006 0.000 2.070 188 R HA -0.186 4.154 4.340 0.000 0.000 0.233 188 R C 2.614 178.917 176.300 0.005 0.000 1.137 188 R CA 1.849 57.953 56.100 0.006 0.000 0.945 188 R CB -0.254 30.051 30.300 0.008 0.000 0.845 188 R HN 0.420 nan 8.270 nan 0.000 0.430 189 S N 0.202 115.905 115.700 0.004 0.000 2.440 189 S HA -0.076 4.394 4.470 0.000 0.000 0.238 189 S C 1.144 175.745 174.600 0.002 0.000 1.010 189 S CA 1.127 59.329 58.200 0.003 0.000 0.972 189 S CB -0.209 62.992 63.200 0.003 0.000 0.774 189 S HN 0.363 nan 8.310 nan 0.000 0.501 190 N N 1.285 119.987 118.700 0.002 0.000 2.313 190 N HA 0.216 4.956 4.740 0.000 0.000 0.207 190 N C 1.117 176.628 175.510 0.002 0.000 1.141 190 N CA 0.668 53.719 53.050 0.001 0.000 0.830 190 N CB 0.329 38.817 38.487 0.001 0.000 1.008 190 N HN 0.688 nan 8.380 nan 0.000 0.481 191 G N 0.498 109.299 108.800 0.002 0.000 2.155 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 191 G C 0.728 175.630 174.900 0.002 0.000 0.983 191 G CA 0.482 45.583 45.100 0.002 0.000 0.676 191 G HN 0.694 nan 8.290 nan 0.000 0.528 192 G N -0.740 108.061 108.800 0.003 0.000 2.272 192 G HA2 -0.221 3.739 3.960 0.000 0.000 0.280 192 G HA3 -0.221 3.739 3.960 0.000 0.000 0.280 192 G C 0.561 175.462 174.900 0.002 0.000 1.067 192 G CA 1.215 46.317 45.100 0.003 0.000 0.902 192 G HN 1.051 nan 8.290 nan 0.000 0.500 193 K N -0.693 119.708 120.400 0.002 0.000 2.374 193 K HA 0.539 4.859 4.320 0.000 0.000 0.202 193 K C 1.457 178.057 176.600 0.001 0.000 1.040 193 K CA 0.380 56.667 56.287 0.001 0.000 1.085 193 K CB 0.954 33.455 32.500 0.001 0.000 0.873 193 K HN 0.569 nan 8.250 nan 0.000 0.539 194 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 0.001 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486