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 2gpl_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.966 174.900 0.109 0.000 0.946 4 G CA 0.000 45.134 45.100 0.057 0.000 0.502 5 S N -0.649 115.120 115.700 0.113 0.000 2.425 5 S HA -0.005 4.466 4.470 0.000 0.000 0.225 5 S C 2.196 176.877 174.600 0.135 0.000 1.024 5 S CA 0.882 59.197 58.200 0.192 0.000 0.951 5 S CB -0.197 63.077 63.200 0.123 0.000 0.796 5 S HN 0.599 nan 8.310 nan 0.000 0.498 6 R N 1.875 122.401 120.500 0.044 0.000 2.208 6 R HA -0.251 4.089 4.340 0.000 0.000 0.262 6 R C 2.352 178.616 176.300 -0.060 0.000 1.166 6 R CA 1.702 57.802 56.100 -0.001 0.000 0.987 6 R CB -0.344 29.947 30.300 -0.016 0.000 0.887 6 R HN 0.327 nan 8.270 nan 0.000 0.459 7 R N -0.464 119.939 120.500 -0.163 0.000 2.119 7 R HA -0.202 4.138 4.340 0.000 0.000 0.246 7 R C 1.315 177.344 176.300 -0.452 0.000 1.146 7 R CA 2.222 58.084 56.100 -0.397 0.000 0.962 7 R CB -0.275 29.603 30.300 -0.704 0.000 0.863 7 R HN 0.399 nan 8.270 nan 0.000 0.442 8 Y N -0.372 119.922 120.300 -0.009 0.000 2.466 8 Y HA 0.160 4.710 4.550 0.000 0.000 0.272 8 Y C 0.045 175.938 175.900 -0.012 0.000 1.169 8 Y CA -0.631 57.462 58.100 -0.011 0.000 1.285 8 Y CB 0.019 38.473 38.460 -0.010 0.000 1.078 8 Y HN -0.013 nan 8.280 nan 0.000 0.523 9 D N 0.058 120.506 120.400 0.081 0.000 2.339 9 D HA 0.055 4.695 4.640 0.000 0.000 0.256 9 D C 0.831 177.143 176.300 0.020 0.000 1.214 9 D CA 0.326 54.356 54.000 0.049 0.000 0.877 9 D CB 1.286 42.104 40.800 0.030 0.000 1.111 9 D HN 0.051 nan 8.370 nan 0.000 0.478 10 S N 3.395 119.108 115.700 0.022 0.000 2.428 10 S HA -0.068 4.402 4.470 0.000 0.000 0.230 10 S C 0.373 174.969 174.600 -0.007 0.000 1.014 10 S CA 0.143 58.346 58.200 0.004 0.000 0.957 10 S CB -0.207 63.001 63.200 0.013 0.000 0.784 10 S HN 0.677 nan 8.310 nan 0.000 0.499 11 R N 0.878 121.378 120.500 0.000 0.000 3.076 11 R HA -0.115 4.225 4.340 0.000 0.000 0.261 11 R C 0.768 177.069 176.300 0.001 0.000 0.930 11 R CA 0.661 56.761 56.100 -0.001 0.000 0.649 11 R CB -2.555 27.746 30.300 0.001 0.000 1.350 11 R HN 0.604 nan 8.270 nan 0.000 0.453 12 T N -3.533 111.020 114.554 -0.003 0.000 3.051 12 T HA -0.093 4.257 4.350 0.000 0.000 0.269 12 T C 1.070 175.757 174.700 -0.021 0.000 1.127 12 T CA 1.179 63.279 62.100 -0.000 0.000 1.107 12 T CB -0.050 68.816 68.868 -0.003 0.000 0.898 12 T HN 0.601 nan 8.240 nan 0.000 0.517 13 T N -2.212 112.316 114.554 -0.043 0.000 2.942 13 T HA 0.643 4.993 4.350 0.000 0.000 0.289 13 T C -0.446 174.176 174.700 -0.130 0.000 1.044 13 T CA -0.751 61.289 62.100 -0.100 0.000 1.023 13 T CB 2.143 70.941 68.868 -0.116 0.000 1.123 13 T HN 0.237 nan 8.240 nan 0.000 0.512 14 Y N -1.133 119.060 120.300 -0.179 0.000 2.788 14 Y HA 0.114 4.664 4.550 0.000 0.000 0.464 14 Y C -1.131 174.663 175.900 -0.177 0.000 1.276 14 Y CA -0.528 57.496 58.100 -0.127 0.000 2.269 14 Y CB -1.057 37.361 38.460 -0.071 0.000 2.190 14 Y HN 0.860 nan 8.280 nan 0.000 0.595 15 F N 0.193 120.158 119.950 0.025 0.000 2.628 15 F HA 0.552 5.079 4.527 0.000 0.000 0.309 15 F C -0.144 175.600 175.800 -0.093 0.000 1.108 15 F CA -0.631 57.326 58.000 -0.073 0.000 0.971 15 F CB 1.919 40.889 39.000 -0.050 0.000 1.279 15 F HN 0.307 nan 8.300 nan 0.000 0.441 16 S N 1.780 117.414 115.700 -0.111 0.000 2.652 16 S HA 0.455 4.925 4.470 0.000 0.000 0.270 16 S C -2.213 172.380 174.600 -0.012 0.000 1.243 16 S CA -1.105 56.960 58.200 -0.225 0.000 0.999 16 S CB 1.633 64.457 63.200 -0.627 0.000 0.973 16 S HN 0.382 nan 8.310 nan 0.000 0.544 17 P HA -0.072 nan 4.420 nan 0.000 0.218 17 P C 0.495 177.778 177.300 -0.029 0.000 1.146 17 P CA 1.152 64.265 63.100 0.021 0.000 0.813 17 P CB -0.039 31.689 31.700 0.045 0.000 0.778 18 E N -1.809 118.363 120.200 -0.046 0.000 2.502 18 E HA 0.175 4.525 4.350 0.000 0.000 0.194 18 E C 1.666 178.208 176.600 -0.097 0.000 1.062 18 E CA 0.724 57.087 56.400 -0.063 0.000 0.867 18 E CB -0.903 28.766 29.700 -0.051 0.000 0.888 18 E HN 0.156 nan 8.360 nan 0.000 0.510 19 G N 0.484 109.212 108.800 -0.119 0.000 2.284 19 G HA2 -0.391 3.569 3.960 0.000 0.000 0.261 19 G HA3 -0.391 3.569 3.960 0.000 0.000 0.261 19 G C 0.797 175.702 174.900 0.008 0.000 0.997 19 G CA 0.268 45.249 45.100 -0.198 0.000 0.621 19 G HN 0.645 nan 8.290 nan 0.000 0.534 20 A N -0.157 122.666 122.820 0.004 0.000 2.504 20 A HA 0.514 4.834 4.320 0.000 0.000 0.257 20 A C 1.711 179.299 177.584 0.008 0.000 1.136 20 A CA 0.892 52.934 52.037 0.008 0.000 0.823 20 A CB -0.129 18.879 19.000 0.013 0.000 1.085 20 A HN 1.248 nan 8.150 nan 0.000 0.521 21 V N -0.662 119.208 119.914 -0.073 0.000 4.188 21 V HA -0.155 3.965 4.120 0.000 0.000 0.261 21 V C 1.758 177.925 176.094 0.122 0.000 0.832 21 V CA 1.506 63.770 62.300 -0.059 0.000 0.828 21 V CB -1.212 30.498 31.823 -0.189 0.000 1.132 21 V HN 0.897 nan 8.190 nan 0.000 0.380 22 Y N -0.170 119.969 120.300 -0.268 0.000 2.065 22 Y HA -0.379 4.171 4.550 0.000 0.000 0.251 22 Y C 2.692 178.131 175.900 -0.768 0.000 1.258 22 Y CA 2.506 60.254 58.100 -0.587 0.000 1.070 22 Y CB -0.941 37.272 38.460 -0.411 0.000 0.880 22 Y HN 0.408 nan 8.280 nan 0.000 0.509 23 Q N -0.262 119.434 119.800 -0.174 0.000 2.152 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 23 Q C 2.536 178.505 176.000 -0.052 0.000 0.985 23 Q CA 1.695 57.457 55.803 -0.069 0.000 0.863 23 Q CB -0.904 27.839 28.738 0.009 0.000 0.904 23 Q HN 0.483 nan 8.270 nan 0.000 0.422 24 V N 1.644 121.511 119.914 -0.078 0.000 2.343 24 V HA -0.215 3.905 4.120 0.000 0.000 0.247 24 V C 2.239 178.320 176.094 -0.021 0.000 1.051 24 V CA 1.718 63.999 62.300 -0.031 0.000 1.036 24 V CB -0.451 31.351 31.823 -0.035 0.000 0.654 24 V HN 0.308 nan 8.190 nan 0.000 0.451 25 E N -0.353 119.792 120.200 -0.092 0.000 2.077 25 E HA -0.194 4.156 4.350 0.000 0.000 0.193 25 E C 2.188 178.869 176.600 0.136 0.000 0.989 25 E CA 1.420 57.804 56.400 -0.027 0.000 0.800 25 E CB -0.442 29.198 29.700 -0.101 0.000 0.746 25 E HN 0.682 nan 8.360 nan 0.000 0.452 26 Y N 0.740 121.080 120.300 0.067 0.000 2.314 26 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 26 Y C 2.431 178.360 175.900 0.048 0.000 1.129 26 Y CA 0.192 58.330 58.100 0.063 0.000 1.201 26 Y CB -1.210 37.291 38.460 0.068 0.000 0.999 26 Y HN 0.009 nan 8.280 nan 0.000 0.541 27 A N 0.212 123.141 122.820 0.182 0.000 1.898 27 A HA -0.108 4.212 4.320 0.000 0.000 0.216 27 A C 2.349 179.982 177.584 0.082 0.000 1.181 27 A CA 1.240 53.342 52.037 0.108 0.000 0.620 27 A CB -1.082 17.960 19.000 0.070 0.000 0.819 27 A HN 0.421 nan 8.150 nan 0.000 0.442 28 L N -0.723 120.543 121.223 0.072 0.000 2.042 28 L HA -0.230 4.110 4.340 0.000 0.000 0.210 28 L C 2.674 179.566 176.870 0.037 0.000 1.076 28 L CA 1.819 56.683 54.840 0.041 0.000 0.749 28 L CB -0.459 41.621 42.059 0.036 0.000 0.893 28 L HN 0.495 nan 8.230 nan 0.000 0.432 29 E N -0.206 120.045 120.200 0.085 0.000 2.118 29 E HA -0.239 4.111 4.350 0.000 0.000 0.195 29 E C 2.272 178.937 176.600 0.109 0.000 0.992 29 E CA 1.706 58.154 56.400 0.080 0.000 0.804 29 E CB -0.171 29.621 29.700 0.153 0.000 0.741 29 E HN 0.282 nan 8.360 nan 0.000 0.458 30 S N -0.717 115.067 115.700 0.141 0.000 2.355 30 S HA -0.087 4.383 4.470 0.000 0.000 0.222 30 S C 1.893 176.562 174.600 0.115 0.000 1.031 30 S CA 1.238 59.541 58.200 0.172 0.000 0.993 30 S CB -0.329 62.930 63.200 0.099 0.000 0.859 30 S HN 0.354 nan 8.310 nan 0.000 0.453 31 I N 2.731 123.321 120.570 0.035 0.000 2.194 31 I HA -0.141 4.029 4.170 0.000 0.000 0.246 31 I C 2.663 178.750 176.117 -0.049 0.000 1.093 31 I CA 1.779 63.070 61.300 -0.015 0.000 1.355 31 I CB -2.006 35.971 38.000 -0.037 0.000 1.046 31 I HN 0.538 nan 8.210 nan 0.000 0.413 32 S N 0.069 115.703 115.700 -0.111 0.000 2.493 32 S HA -0.185 4.285 4.470 0.000 0.000 0.243 32 S C 1.598 176.027 174.600 -0.286 0.000 0.991 32 S CA 0.971 59.042 58.200 -0.216 0.000 0.957 32 S CB -0.718 62.305 63.200 -0.295 0.000 0.756 32 S HN 0.523 nan 8.310 nan 0.000 0.521 33 H N 0.780 119.839 119.070 -0.019 0.000 2.551 33 H HA 0.543 5.099 4.556 0.000 0.000 0.271 33 H C 0.989 176.302 175.328 -0.024 0.000 0.984 33 H CA 0.346 56.383 56.048 -0.019 0.000 1.164 33 H CB -0.058 29.694 29.762 -0.016 0.000 1.437 33 H HN 0.563 nan 8.280 nan 0.000 0.550 34 A N 0.897 123.745 122.820 0.047 0.000 2.322 34 A HA 0.487 4.807 4.320 0.000 0.000 0.269 34 A C 0.963 178.541 177.584 -0.009 0.000 1.094 34 A CA 0.043 52.089 52.037 0.014 0.000 0.807 34 A CB 0.186 19.179 19.000 -0.012 0.000 1.047 34 A HN 0.309 nan 8.150 nan 0.000 0.487 35 G N 1.134 109.928 108.800 -0.011 0.000 2.224 35 G HA2 0.366 4.326 3.960 0.000 0.000 0.239 35 G HA3 0.366 4.326 3.960 0.000 0.000 0.239 35 G C 0.301 175.181 174.900 -0.034 0.000 1.240 35 G CA 0.328 45.417 45.100 -0.019 0.000 0.896 35 G HN 0.772 nan 8.290 nan 0.000 0.496 36 T N 1.210 115.742 114.554 -0.037 0.000 2.930 36 T HA 0.476 4.826 4.350 0.000 0.000 0.306 36 T C 0.570 175.236 174.700 -0.057 0.000 1.045 36 T CA 0.705 62.774 62.100 -0.051 0.000 1.134 36 T CB 1.243 70.082 68.868 -0.048 0.000 0.961 36 T HN 0.938 nan 8.240 nan 0.000 0.545 37 A N 3.733 126.508 122.820 -0.075 0.000 2.356 37 A HA 0.737 5.057 4.320 0.000 0.000 0.310 37 A C -0.722 176.799 177.584 -0.105 0.000 1.075 37 A CA -0.772 51.213 52.037 -0.086 0.000 0.746 37 A CB 0.872 19.822 19.000 -0.083 0.000 1.221 37 A HN 0.686 nan 8.150 nan 0.000 0.443 38 I N 1.551 122.051 120.570 -0.116 0.000 2.530 38 I HA 0.618 4.788 4.170 0.000 0.000 0.297 38 I C 0.553 176.581 176.117 -0.148 0.000 1.011 38 I CA -0.310 60.913 61.300 -0.128 0.000 1.107 38 I CB 1.651 39.590 38.000 -0.101 0.000 1.285 38 I HN 0.765 nan 8.210 nan 0.000 0.436 39 G N 6.587 115.303 108.800 -0.139 0.000 2.702 39 G HA2 0.721 4.681 3.960 0.000 0.000 0.295 39 G HA3 0.721 4.681 3.960 0.000 0.000 0.295 39 G C -1.036 173.800 174.900 -0.106 0.000 1.446 39 G CA -0.259 44.771 45.100 -0.116 0.000 0.983 39 G HN 0.426 nan 8.290 nan 0.000 0.520 40 I N 2.869 123.386 120.570 -0.088 0.000 2.436 40 I HA 0.384 4.554 4.170 0.000 0.000 0.289 40 I C -0.202 175.912 176.117 -0.006 0.000 1.010 40 I CA -0.725 60.545 61.300 -0.051 0.000 1.098 40 I CB 2.399 40.403 38.000 0.006 0.000 1.266 40 I HN 0.237 nan 8.210 nan 0.000 0.434 41 M N 6.186 125.803 119.600 0.028 0.000 2.101 41 M HA 0.622 5.102 4.480 0.000 0.000 0.340 41 M C -0.554 175.834 176.300 0.146 0.000 1.057 41 M CA -0.221 55.115 55.300 0.060 0.000 0.984 41 M CB 1.375 34.013 32.600 0.064 0.000 1.560 41 M HN 0.776 nan 8.290 nan 0.000 0.435 42 A N 3.085 125.924 122.820 0.032 0.000 2.298 42 A HA 0.604 4.924 4.320 0.000 0.000 0.302 42 A C 0.926 178.507 177.584 -0.004 0.000 1.177 42 A CA 0.079 52.132 52.037 0.026 0.000 0.912 42 A CB 0.377 19.363 19.000 -0.024 0.000 1.331 42 A HN 0.916 nan 8.150 nan 0.000 0.504 43 S N -0.423 115.283 115.700 0.010 0.000 2.414 43 S HA -0.082 4.388 4.470 0.000 0.000 0.227 43 S C 0.505 175.147 174.600 0.069 0.000 1.022 43 S CA 1.234 59.471 58.200 0.061 0.000 0.958 43 S CB -0.262 62.970 63.200 0.054 0.000 0.797 43 S HN 0.758 nan 8.310 nan 0.000 0.493 44 D N 0.512 120.895 120.400 -0.029 0.000 2.643 44 D HA 0.505 5.145 4.640 0.000 0.000 0.244 44 D C 0.644 176.767 176.300 -0.295 0.000 1.257 44 D CA 0.049 54.037 54.000 -0.020 0.000 0.831 44 D CB 0.136 40.953 40.800 0.028 0.000 1.043 44 D HN 0.566 nan 8.370 nan 0.000 0.488 45 G N -0.459 107.828 108.800 -0.854 0.000 2.359 45 G HA2 0.313 4.273 3.960 0.000 0.000 0.293 45 G HA3 0.313 4.273 3.960 0.000 0.000 0.293 45 G C -1.876 172.633 174.900 -0.652 0.000 1.300 45 G CA -0.994 43.481 45.100 -1.042 0.000 0.888 45 G HN 0.126 nan 8.290 nan 0.000 0.541 46 I N -0.479 119.892 120.570 -0.332 0.000 2.730 46 I HA 0.621 4.791 4.170 0.000 0.000 0.298 46 I C -0.466 175.594 176.117 -0.096 0.000 1.089 46 I CA -1.289 59.931 61.300 -0.133 0.000 1.041 46 I CB 2.404 40.400 38.000 -0.007 0.000 1.235 46 I HN 0.347 nan 8.210 nan 0.000 0.423 47 V N 6.042 125.888 119.914 -0.112 0.000 2.540 47 V HA 0.502 4.622 4.120 0.000 0.000 0.302 47 V C -0.418 175.498 176.094 -0.296 0.000 1.035 47 V CA -0.517 61.654 62.300 -0.215 0.000 0.873 47 V CB 2.184 33.905 31.823 -0.171 0.000 0.992 47 V HN 0.442 nan 8.190 nan 0.000 0.428 48 L N 4.265 125.212 121.223 -0.460 0.000 2.349 48 L HA 0.895 5.235 4.340 0.000 0.000 0.278 48 L C -0.108 176.339 176.870 -0.706 0.000 0.996 48 L CA -0.429 54.158 54.840 -0.421 0.000 0.825 48 L CB 1.874 43.775 42.059 -0.264 0.000 1.243 48 L HN 0.769 nan 8.230 nan 0.000 0.412 49 A N 3.183 125.691 122.820 -0.520 0.000 2.414 49 A HA 0.981 5.301 4.320 0.000 0.000 0.306 49 A C -1.122 176.359 177.584 -0.170 0.000 1.054 49 A CA -0.391 51.382 52.037 -0.440 0.000 0.724 49 A CB 2.011 20.839 19.000 -0.287 0.000 1.267 49 A HN 0.753 nan 8.150 nan 0.000 0.418 50 A N 1.049 123.822 122.820 -0.078 0.000 2.520 50 A HA 0.703 5.023 4.320 0.000 0.000 0.298 50 A C -0.889 176.686 177.584 -0.015 0.000 1.051 50 A CA -0.403 51.603 52.037 -0.052 0.000 0.690 50 A CB 1.172 20.131 19.000 -0.069 0.000 1.281 50 A HN 0.832 nan 8.150 nan 0.000 0.402 51 E N 1.508 121.697 120.200 -0.018 0.000 2.115 51 E HA 0.306 4.656 4.350 0.000 0.000 0.282 51 E C -0.350 176.238 176.600 -0.020 0.000 0.987 51 E CA -0.536 55.857 56.400 -0.012 0.000 0.797 51 E CB 0.504 30.197 29.700 -0.012 0.000 1.086 51 E HN 0.547 nan 8.360 nan 0.000 0.397 52 R N 3.579 124.065 120.500 -0.024 0.000 2.458 52 R HA 0.021 4.361 4.340 0.000 0.000 0.303 52 R C 0.223 176.509 176.300 -0.024 0.000 1.013 52 R CA 0.314 56.397 56.100 -0.028 0.000 1.026 52 R CB 0.480 30.756 30.300 -0.039 0.000 0.948 52 R HN 0.309 nan 8.270 nan 0.000 0.417 53 K N 3.165 123.555 120.400 -0.017 0.000 2.276 53 K HA 0.136 4.457 4.320 0.000 0.000 0.283 53 K C -0.611 175.981 176.600 -0.014 0.000 1.044 53 K CA -0.375 55.905 56.287 -0.012 0.000 0.944 53 K CB 0.764 33.261 32.500 -0.005 0.000 1.012 53 K HN 0.319 nan 8.250 nan 0.000 0.472 54 V N 1.993 121.898 119.914 -0.015 0.000 3.619 54 V HA -0.278 3.842 4.120 0.000 0.000 0.515 54 V C -0.279 175.801 176.094 -0.023 0.000 0.682 54 V CA 1.268 63.558 62.300 -0.017 0.000 2.068 54 V CB -1.419 30.397 31.823 -0.013 0.000 2.485 54 V HN 1.148 nan 8.190 nan 0.000 0.512 55 T N 1.463 116.001 114.554 -0.027 0.000 2.762 55 T HA 0.875 5.225 4.350 0.000 0.000 0.301 55 T C -0.592 174.090 174.700 -0.030 0.000 1.299 55 T CA -0.139 61.941 62.100 -0.034 0.000 1.005 55 T CB 2.212 71.049 68.868 -0.052 0.000 1.377 55 T HN 1.755 nan 8.240 nan 0.000 0.504 56 S N -1.512 114.168 115.700 -0.032 0.000 2.638 56 S HA 0.538 5.008 4.470 0.000 0.000 0.274 56 S C 0.865 175.448 174.600 -0.028 0.000 1.157 56 S CA -0.185 58.000 58.200 -0.025 0.000 0.826 56 S CB 1.323 64.513 63.200 -0.017 0.000 1.139 56 S HN 0.801 nan 8.310 nan 0.000 0.474 57 T N 2.445 116.988 114.554 -0.019 0.000 2.915 57 T HA -0.004 4.346 4.350 0.000 0.000 0.269 57 T C 1.289 175.982 174.700 -0.012 0.000 1.071 57 T CA 1.062 63.153 62.100 -0.015 0.000 1.132 57 T CB -0.207 68.657 68.868 -0.006 0.000 0.878 57 T HN 0.367 nan 8.240 nan 0.000 0.479 58 L N 0.175 121.392 121.223 -0.010 0.000 2.477 58 L HA 0.363 4.703 4.340 0.000 0.000 0.220 58 L C 0.613 177.478 176.870 -0.008 0.000 1.106 58 L CA 0.004 54.840 54.840 -0.006 0.000 0.851 58 L CB -1.264 40.793 42.059 -0.004 0.000 0.994 58 L HN 0.272 nan 8.230 nan 0.000 0.462 59 L N 1.394 122.608 121.223 -0.016 0.000 2.584 59 L HA 0.019 4.359 4.340 0.000 0.000 0.272 59 L C 0.536 177.395 176.870 -0.017 0.000 1.195 59 L CA 0.162 54.992 54.840 -0.017 0.000 0.920 59 L CB -0.018 42.026 42.059 -0.026 0.000 1.173 59 L HN 0.102 nan 8.230 nan 0.000 0.489 60 E N 3.579 123.774 120.200 -0.008 0.000 2.166 60 E HA 0.020 4.370 4.350 0.000 0.000 0.279 60 E C 0.475 177.071 176.600 -0.007 0.000 1.095 60 E CA 0.570 56.969 56.400 -0.002 0.000 0.888 60 E CB 0.746 30.450 29.700 0.006 0.000 1.041 60 E HN 0.734 nan 8.360 nan 0.000 0.414 61 Q N 3.118 122.912 119.800 -0.011 0.000 2.250 61 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 61 Q C -0.004 176.000 176.000 0.008 0.000 0.941 61 Q CA 0.668 56.461 55.803 -0.017 0.000 0.872 61 Q CB 0.361 29.069 28.738 -0.050 0.000 0.965 61 Q HN 0.591 nan 8.270 nan 0.000 0.480 62 D N 1.147 121.562 120.400 0.025 0.000 2.387 62 D HA -0.013 4.627 4.640 0.000 0.000 0.257 62 D C -0.036 176.279 176.300 0.025 0.000 1.198 62 D CA 0.391 54.413 54.000 0.036 0.000 0.945 62 D CB -0.295 40.529 40.800 0.041 0.000 0.907 62 D HN 0.078 nan 8.370 nan 0.000 0.518 63 S N -0.740 114.961 115.700 0.000 0.000 3.588 63 S HA -0.218 4.252 4.470 0.000 0.000 0.852 63 S C -0.254 174.323 174.600 -0.039 0.000 1.287 63 S CA 0.659 58.852 58.200 -0.012 0.000 0.783 63 S CB -0.068 63.121 63.200 -0.017 0.000 0.441 63 S HN 0.296 nan 8.310 nan 0.000 0.323 64 T N 3.105 117.621 114.554 -0.063 0.000 3.755 64 T HA 0.382 4.732 4.350 0.000 0.000 0.327 64 T C 0.265 174.851 174.700 -0.190 0.000 0.801 64 T CA -0.019 61.973 62.100 -0.179 0.000 1.026 64 T CB 0.914 69.649 68.868 -0.222 0.000 1.040 64 T HN 0.753 nan 8.240 nan 0.000 0.470 65 E N 1.184 121.289 120.200 -0.159 0.000 2.514 65 E HA 0.297 4.647 4.350 0.000 0.000 0.215 65 E C 1.028 177.628 176.600 0.001 0.000 0.946 65 E CA -0.363 56.029 56.400 -0.013 0.000 1.038 65 E CB 0.489 30.199 29.700 0.016 0.000 1.069 65 E HN 0.350 nan 8.360 nan 0.000 0.503 66 K N -0.095 120.205 120.400 -0.166 0.000 2.544 66 K HA 0.241 4.561 4.320 0.000 0.000 0.213 66 K C -0.493 176.031 176.600 -0.126 0.000 1.392 66 K CA -0.255 55.992 56.287 -0.067 0.000 0.980 66 K CB 1.124 33.592 32.500 -0.053 0.000 1.177 66 K HN -0.049 nan 8.250 nan 0.000 0.570 67 L N 1.822 122.838 121.223 -0.344 0.000 2.319 67 L HA 0.389 4.729 4.340 0.000 0.000 0.281 67 L C -1.245 175.378 176.870 -0.413 0.000 1.005 67 L CA -0.534 54.156 54.840 -0.249 0.000 0.828 67 L CB 0.567 42.521 42.059 -0.175 0.000 1.227 67 L HN -0.003 nan 8.230 nan 0.000 0.415 68 Y N 1.926 122.227 120.300 0.002 0.000 2.446 68 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 68 Y C 0.210 176.105 175.900 -0.009 0.000 0.984 68 Y CA -0.877 57.225 58.100 0.004 0.000 1.058 68 Y CB 2.011 40.480 38.460 0.016 0.000 1.220 68 Y HN 0.370 nan 8.280 nan 0.000 0.455 69 K N 3.088 123.580 120.400 0.152 0.000 2.258 69 K HA 0.372 4.692 4.320 0.000 0.000 0.284 69 K C -0.056 176.590 176.600 0.077 0.000 1.051 69 K CA -0.071 56.266 56.287 0.083 0.000 0.923 69 K CB 0.487 33.022 32.500 0.058 0.000 1.046 69 K HN 0.854 nan 8.250 nan 0.000 0.474 70 L N 2.665 123.916 121.223 0.047 0.000 2.425 70 L HA 0.200 4.540 4.340 0.000 0.000 0.215 70 L C 0.988 177.869 176.870 0.019 0.000 1.065 70 L CA 0.232 55.082 54.840 0.018 0.000 0.842 70 L CB 0.070 42.126 42.059 -0.005 0.000 1.033 70 L HN 0.748 nan 8.230 nan 0.000 0.474 71 N N -1.758 116.959 118.700 0.029 0.000 3.316 71 N HA 0.083 4.823 4.740 0.000 0.000 0.300 71 N C -0.628 174.906 175.510 0.040 0.000 1.567 71 N CA -0.590 52.477 53.050 0.029 0.000 0.821 71 N CB 1.629 40.127 38.487 0.018 0.000 1.748 71 N HN -0.231 nan 8.380 nan 0.000 0.603 72 D N 0.056 120.484 120.400 0.046 0.000 2.348 72 D HA 0.095 4.735 4.640 0.000 0.000 0.211 72 D C 0.337 176.676 176.300 0.065 0.000 0.998 72 D CA 1.048 55.080 54.000 0.054 0.000 0.873 72 D CB 0.405 41.242 40.800 0.062 0.000 0.925 72 D HN 0.351 nan 8.370 nan 0.000 0.524 73 K N -0.685 119.760 120.400 0.074 0.000 2.464 73 K HA 0.160 4.480 4.320 0.000 0.000 0.206 73 K C -0.089 176.580 176.600 0.116 0.000 1.186 73 K CA -0.214 56.139 56.287 0.111 0.000 0.990 73 K CB 1.764 34.347 32.500 0.139 0.000 1.003 73 K HN -0.086 nan 8.250 nan 0.000 0.562 74 I N 1.041 121.660 120.570 0.081 0.000 2.562 74 I HA 0.457 4.627 4.170 0.000 0.000 0.301 74 I C -0.518 175.645 176.117 0.077 0.000 1.003 74 I CA -1.245 60.108 61.300 0.089 0.000 1.127 74 I CB 1.732 39.767 38.000 0.058 0.000 1.304 74 I HN -0.012 nan 8.210 nan 0.000 0.446 75 A N 4.412 127.285 122.820 0.089 0.000 2.594 75 A HA 0.901 5.221 4.320 0.000 0.000 0.295 75 A C -1.237 176.375 177.584 0.047 0.000 1.071 75 A CA -0.587 51.486 52.037 0.059 0.000 0.685 75 A CB 1.792 20.816 19.000 0.039 0.000 1.285 75 A HN 0.903 nan 8.150 nan 0.000 0.405 76 V N -1.883 118.044 119.914 0.022 0.000 2.962 76 V HA 0.993 5.113 4.120 0.000 0.000 0.313 76 V C -0.049 176.082 176.094 0.062 0.000 1.099 76 V CA -0.409 61.875 62.300 -0.027 0.000 0.971 76 V CB 1.397 33.095 31.823 -0.209 0.000 1.028 76 V HN 2.176 nan 8.190 nan 0.000 0.430 77 A N 2.629 125.475 122.820 0.044 0.000 2.318 77 A HA 0.877 5.197 4.320 0.000 0.000 0.324 77 A C -0.561 177.072 177.584 0.081 0.000 1.170 77 A CA -0.689 51.370 52.037 0.036 0.000 0.810 77 A CB 1.524 20.499 19.000 -0.042 0.000 1.198 77 A HN 1.268 nan 8.150 nan 0.000 0.484 78 V N 1.056 121.020 119.914 0.083 0.000 2.612 78 V HA 0.758 4.878 4.120 0.000 0.000 0.301 78 V C 0.380 176.423 176.094 -0.086 0.000 1.046 78 V CA -0.007 62.279 62.300 -0.023 0.000 0.946 78 V CB 1.628 33.498 31.823 0.079 0.000 1.003 78 V HN 1.286 nan 8.190 nan 0.000 0.459 79 A N 2.916 125.631 122.820 -0.176 0.000 2.499 79 A HA 0.916 5.236 4.320 0.000 0.000 0.280 79 A C 0.087 177.584 177.584 -0.145 0.000 1.135 79 A CA 0.270 52.232 52.037 -0.126 0.000 0.744 79 A CB 1.084 20.016 19.000 -0.113 0.000 1.213 79 A HN 1.797 nan 8.150 nan 0.000 0.434 80 G N 0.678 109.422 108.800 -0.093 0.000 2.260 80 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 80 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 80 G C -1.301 173.568 174.900 -0.051 0.000 1.340 80 G CA -0.945 44.110 45.100 -0.074 0.000 1.056 80 G HN 0.871 nan 8.290 nan 0.000 0.471 81 L N 2.453 123.651 121.223 -0.042 0.000 2.530 81 L HA 0.237 4.577 4.340 0.000 0.000 0.273 81 L C 2.236 179.093 176.870 -0.022 0.000 1.141 81 L CA 1.070 55.899 54.840 -0.018 0.000 0.905 81 L CB -0.370 41.688 42.059 -0.000 0.000 1.202 81 L HN 0.785 nan 8.230 nan 0.000 0.473 82 T N 2.891 117.445 114.554 0.001 0.000 2.635 82 T HA -0.243 4.107 4.350 0.000 0.000 0.267 82 T C 1.902 176.602 174.700 0.001 0.000 1.040 82 T CA 1.878 63.990 62.100 0.020 0.000 1.156 82 T CB 0.142 69.048 68.868 0.063 0.000 0.863 82 T HN 0.749 nan 8.240 nan 0.000 0.430 83 A N 1.960 124.788 122.820 0.014 0.000 1.917 83 A HA -0.210 4.110 4.320 0.000 0.000 0.219 83 A C 2.089 179.691 177.584 0.030 0.000 1.182 83 A CA 2.168 54.216 52.037 0.018 0.000 0.633 83 A CB -0.842 18.173 19.000 0.024 0.000 0.819 83 A HN 0.419 nan 8.150 nan 0.000 0.448 84 D N -0.086 120.346 120.400 0.053 0.000 2.117 84 D HA -0.010 4.630 4.640 0.000 0.000 0.197 84 D C 2.219 178.551 176.300 0.054 0.000 0.987 84 D CA 1.518 55.606 54.000 0.148 0.000 0.829 84 D CB -0.434 40.483 40.800 0.195 0.000 0.961 84 D HN 0.442 nan 8.370 nan 0.000 0.460 85 A N 1.020 123.817 122.820 -0.039 0.000 1.877 85 A HA -0.228 4.092 4.320 0.000 0.000 0.216 85 A C 2.033 179.574 177.584 -0.071 0.000 1.186 85 A CA 1.499 53.495 52.037 -0.069 0.000 0.620 85 A CB -0.552 18.363 19.000 -0.142 0.000 0.822 85 A HN 0.188 nan 8.150 nan 0.000 0.443 86 E N -0.382 119.736 120.200 -0.137 0.000 2.118 86 E HA -0.175 4.175 4.350 0.000 0.000 0.195 86 E C 1.926 178.467 176.600 -0.099 0.000 0.992 86 E CA 1.062 57.354 56.400 -0.180 0.000 0.804 86 E CB -0.275 29.348 29.700 -0.128 0.000 0.741 86 E HN 0.546 nan 8.360 nan 0.000 0.458 87 I N 1.200 121.745 120.570 -0.042 0.000 2.127 87 I HA -0.285 3.885 4.170 0.000 0.000 0.241 87 I C 2.516 178.571 176.117 -0.103 0.000 1.075 87 I CA 1.368 62.655 61.300 -0.022 0.000 1.334 87 I CB -1.113 36.940 38.000 0.088 0.000 1.040 87 I HN 0.175 nan 8.210 nan 0.000 0.405 88 L N 0.107 121.216 121.223 -0.190 0.000 2.046 88 L HA -0.219 4.121 4.340 0.000 0.000 0.208 88 L C 2.623 179.394 176.870 -0.164 0.000 1.077 88 L CA 1.306 56.008 54.840 -0.231 0.000 0.747 88 L CB -0.467 41.466 42.059 -0.209 0.000 0.896 88 L HN 0.167 nan 8.230 nan 0.000 0.432 89 I N 0.153 120.640 120.570 -0.139 0.000 2.163 89 I HA -0.339 3.831 4.170 0.000 0.000 0.243 89 I C 2.354 178.397 176.117 -0.123 0.000 1.085 89 I CA 1.718 62.908 61.300 -0.184 0.000 1.347 89 I CB -0.383 37.470 38.000 -0.244 0.000 1.044 89 I HN 0.375 nan 8.210 nan 0.000 0.408 90 N N 0.509 119.152 118.700 -0.095 0.000 2.120 90 N HA -0.214 4.527 4.740 0.000 0.000 0.188 90 N C 1.885 177.374 175.510 -0.034 0.000 1.024 90 N CA 2.321 55.341 53.050 -0.050 0.000 0.852 90 N CB -0.193 38.275 38.487 -0.031 0.000 1.003 90 N HN 0.439 nan 8.380 nan 0.000 0.424 91 T N -2.746 111.780 114.554 -0.046 0.000 2.867 91 T HA 0.062 4.412 4.350 0.000 0.000 0.268 91 T C 1.932 176.623 174.700 -0.015 0.000 1.057 91 T CA 1.095 63.180 62.100 -0.026 0.000 1.136 91 T CB -0.701 68.141 68.868 -0.043 0.000 0.874 91 T HN 0.242 nan 8.240 nan 0.000 0.466 92 A N 2.297 125.083 122.820 -0.056 0.000 1.877 92 A HA -0.046 4.274 4.320 0.000 0.000 0.216 92 A C 2.602 180.185 177.584 -0.002 0.000 1.186 92 A CA 1.516 53.528 52.037 -0.043 0.000 0.620 92 A CB -0.727 18.199 19.000 -0.124 0.000 0.822 92 A HN 0.556 nan 8.150 nan 0.000 0.443 93 R N -0.697 119.793 120.500 -0.017 0.000 2.127 93 R HA -0.050 4.290 4.340 0.000 0.000 0.238 93 R C 1.907 178.221 176.300 0.023 0.000 1.134 93 R CA 1.508 57.608 56.100 0.001 0.000 0.975 93 R CB -0.441 29.859 30.300 -0.000 0.000 0.865 93 R HN 0.595 nan 8.270 nan 0.000 0.447 94 I N -0.847 119.745 120.570 0.037 0.000 2.286 94 I HA -0.226 3.944 4.170 0.000 0.000 0.245 94 I C 2.412 178.590 176.117 0.101 0.000 1.104 94 I CA 1.066 62.399 61.300 0.056 0.000 1.397 94 I CB -0.253 37.777 38.000 0.051 0.000 1.072 94 I HN 0.174 nan 8.210 nan 0.000 0.417 95 H N 1.501 120.573 119.070 0.003 0.000 2.352 95 H HA -0.136 4.420 4.556 0.000 0.000 0.299 95 H C 2.117 177.476 175.328 0.053 0.000 1.097 95 H CA 1.630 57.691 56.048 0.021 0.000 1.311 95 H CB -0.114 29.641 29.762 -0.011 0.000 1.377 95 H HN 0.289 nan 8.280 nan 0.000 0.504 96 A N 0.538 123.332 122.820 -0.044 0.000 1.883 96 A HA -0.211 4.109 4.320 0.000 0.000 0.217 96 A C 2.307 179.888 177.584 -0.005 0.000 1.186 96 A CA 1.831 53.815 52.037 -0.088 0.000 0.624 96 A CB -0.417 18.555 19.000 -0.046 0.000 0.822 96 A HN 0.491 nan 8.150 nan 0.000 0.444 97 Q N -0.061 119.752 119.800 0.021 0.000 2.167 97 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 97 Q C 1.750 177.772 176.000 0.037 0.000 0.970 97 Q CA 1.231 57.055 55.803 0.035 0.000 0.855 97 Q CB -0.534 28.222 28.738 0.029 0.000 0.911 97 Q HN 0.673 nan 8.270 nan 0.000 0.438 98 N N 0.195 118.921 118.700 0.044 0.000 2.084 98 N HA -0.164 4.576 4.740 0.000 0.000 0.190 98 N C 1.681 177.195 175.510 0.007 0.000 1.030 98 N CA 0.948 54.018 53.050 0.032 0.000 0.849 98 N CB -0.579 37.959 38.487 0.085 0.000 1.012 98 N HN 0.311 nan 8.380 nan 0.000 0.423 99 Y N 1.346 121.593 120.300 -0.087 0.000 2.128 99 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 99 Y C 2.306 178.225 175.900 0.031 0.000 1.154 99 Y CA 1.205 59.290 58.100 -0.025 0.000 1.149 99 Y CB -0.409 37.976 38.460 -0.124 0.000 0.976 99 Y HN -0.001 nan 8.280 nan 0.000 0.505 100 L N 1.082 122.425 121.223 0.200 0.000 2.079 100 L HA -0.197 4.143 4.340 0.000 0.000 0.210 100 L C 2.322 179.200 176.870 0.014 0.000 1.081 100 L CA 2.096 57.015 54.840 0.132 0.000 0.752 100 L CB -0.824 41.295 42.059 0.101 0.000 0.896 100 L HN 0.237 nan 8.230 nan 0.000 0.433 101 K N -1.733 118.648 120.400 -0.031 0.000 2.155 101 K HA -0.106 4.214 4.320 0.000 0.000 0.203 101 K C 1.767 178.273 176.600 -0.157 0.000 1.052 101 K CA 1.561 57.806 56.287 -0.070 0.000 0.948 101 K CB -0.020 32.446 32.500 -0.057 0.000 0.728 101 K HN 0.385 nan 8.250 nan 0.000 0.448 102 T N -0.409 113.972 114.554 -0.289 0.000 2.851 102 T HA -0.066 4.284 4.350 0.000 0.000 0.262 102 T C 0.869 175.187 174.700 -0.636 0.000 1.043 102 T CA 1.134 62.907 62.100 -0.546 0.000 1.140 102 T CB -0.122 68.216 68.868 -0.884 0.000 0.872 102 T HN 0.252 nan 8.240 nan 0.000 0.446 103 Y N 0.353 120.484 120.300 -0.282 0.000 2.445 103 Y HA 0.399 4.949 4.550 0.000 0.000 0.247 103 Y C 1.002 176.831 175.900 -0.118 0.000 1.129 103 Y CA -1.033 56.922 58.100 -0.242 0.000 1.251 103 Y CB 0.005 38.211 38.460 -0.423 0.000 1.176 103 Y HN 0.026 nan 8.280 nan 0.000 0.522 104 N N 1.812 120.534 118.700 0.036 0.000 2.735 104 N HA -0.212 4.528 4.740 0.000 0.000 0.248 104 N C -0.870 174.692 175.510 0.087 0.000 1.083 104 N CA 1.203 54.282 53.050 0.049 0.000 0.703 104 N CB -1.056 37.447 38.487 0.026 0.000 1.005 104 N HN 0.571 nan 8.380 nan 0.000 0.550 105 E N -0.391 119.897 120.200 0.146 0.000 2.366 105 E HA 0.237 4.587 4.350 0.000 0.000 0.278 105 E C -1.170 175.577 176.600 0.245 0.000 0.923 105 E CA -0.829 55.672 56.400 0.169 0.000 0.761 105 E CB 1.421 31.225 29.700 0.172 0.000 1.231 105 E HN 0.008 nan 8.360 nan 0.000 0.443 106 D N 1.634 122.121 120.400 0.145 0.000 2.399 106 D HA 0.088 4.728 4.640 0.000 0.000 0.241 106 D C 0.047 176.341 176.300 -0.009 0.000 1.133 106 D CA 0.146 54.199 54.000 0.088 0.000 0.890 106 D CB 0.938 41.764 40.800 0.044 0.000 1.201 106 D HN 0.358 nan 8.370 nan 0.000 0.432 107 I N 2.507 122.961 120.570 -0.193 0.000 2.598 107 I HA 0.048 4.218 4.170 0.000 0.000 0.284 107 I C -2.140 173.689 176.117 -0.479 0.000 1.140 107 I CA -1.491 59.368 61.300 -0.735 0.000 1.420 107 I CB 0.710 38.260 38.000 -0.750 0.000 1.387 107 I HN 0.006 nan 8.210 nan 0.000 0.553 108 P HA -0.046 nan 4.420 nan 0.000 0.264 108 P C 0.950 178.101 177.300 -0.248 0.000 1.193 108 P CA -0.154 62.784 63.100 -0.270 0.000 0.763 108 P CB 0.707 32.274 31.700 -0.222 0.000 0.810 109 V N 3.567 123.394 119.914 -0.145 0.000 2.278 109 V HA -0.304 3.816 4.120 0.000 0.000 0.251 109 V C 2.153 178.055 176.094 -0.321 0.000 1.062 109 V CA 2.344 64.559 62.300 -0.140 0.000 1.038 109 V CB -1.006 30.841 31.823 0.041 0.000 0.646 109 V HN 0.709 nan 8.190 nan 0.000 0.447 110 E N -0.105 119.913 120.200 -0.304 0.000 2.106 110 E HA -0.192 4.158 4.350 0.000 0.000 0.192 110 E C 2.218 178.538 176.600 -0.466 0.000 0.984 110 E CA 1.356 57.429 56.400 -0.544 0.000 0.806 110 E CB -0.151 29.391 29.700 -0.263 0.000 0.750 110 E HN 0.643 nan 8.360 nan 0.000 0.458 111 I N 1.215 121.605 120.570 -0.300 0.000 2.264 111 I HA -0.283 3.887 4.170 0.000 0.000 0.248 111 I C 2.647 178.629 176.117 -0.224 0.000 1.111 111 I CA 0.838 62.001 61.300 -0.228 0.000 1.382 111 I CB -0.216 37.650 38.000 -0.222 0.000 1.060 111 I HN 0.277 nan 8.210 nan 0.000 0.418 112 L N 0.132 121.178 121.223 -0.294 0.000 2.072 112 L HA -0.146 4.194 4.340 0.000 0.000 0.205 112 L C 2.458 179.102 176.870 -0.377 0.000 1.079 112 L CA 1.129 55.842 54.840 -0.212 0.000 0.752 112 L CB -0.019 41.906 42.059 -0.224 0.000 0.906 112 L HN -0.050 nan 8.230 nan 0.000 0.436 113 V N 0.218 119.720 119.914 -0.686 0.000 2.358 113 V HA -0.252 3.868 4.120 0.000 0.000 0.246 113 V C 2.718 178.250 176.094 -0.937 0.000 1.047 113 V CA 2.057 63.713 62.300 -1.073 0.000 1.035 113 V CB -0.801 30.106 31.823 -1.526 0.000 0.658 113 V HN 0.513 nan 8.190 nan 0.000 0.452 114 R N 0.215 120.185 120.500 -0.883 0.000 2.115 114 R HA -0.197 4.143 4.340 0.000 0.000 0.230 114 R C 2.435 178.541 176.300 -0.324 0.000 1.111 114 R CA 1.584 57.270 56.100 -0.690 0.000 0.976 114 R CB -0.173 29.898 30.300 -0.383 0.000 0.870 114 R HN 0.347 nan 8.270 nan 0.000 0.445 115 R N 1.062 121.401 120.500 -0.268 0.000 2.070 115 R HA -0.040 4.300 4.340 0.000 0.000 0.233 115 R C 2.232 178.422 176.300 -0.184 0.000 1.137 115 R CA 1.553 57.525 56.100 -0.212 0.000 0.945 115 R CB -1.016 29.123 30.300 -0.270 0.000 0.845 115 R HN 0.309 nan 8.270 nan 0.000 0.430 116 L N 0.098 121.205 121.223 -0.192 0.000 2.042 116 L HA -0.192 4.148 4.340 0.000 0.000 0.210 116 L C 2.209 179.038 176.870 -0.068 0.000 1.076 116 L CA 1.859 56.620 54.840 -0.132 0.000 0.749 116 L CB -0.342 41.647 42.059 -0.117 0.000 0.893 116 L HN 0.275 nan 8.230 nan 0.000 0.432 117 S N -0.535 115.114 115.700 -0.085 0.000 2.382 117 S HA -0.190 4.280 4.470 0.000 0.000 0.228 117 S C 1.457 176.089 174.600 0.054 0.000 1.027 117 S CA 1.301 59.516 58.200 0.024 0.000 0.991 117 S CB -0.292 62.932 63.200 0.041 0.000 0.823 117 S HN 0.455 nan 8.310 nan 0.000 0.469 118 D N 1.392 121.800 120.400 0.013 0.000 2.144 118 D HA -0.035 4.605 4.640 0.000 0.000 0.199 118 D C 1.870 178.217 176.300 0.078 0.000 0.984 118 D CA 0.616 54.644 54.000 0.046 0.000 0.834 118 D CB -0.233 40.576 40.800 0.014 0.000 0.955 118 D HN 0.262 nan 8.370 nan 0.000 0.465 119 I N 1.134 121.737 120.570 0.056 0.000 2.142 119 I HA -0.244 3.926 4.170 0.000 0.000 0.240 119 I C 2.185 178.436 176.117 0.222 0.000 1.078 119 I CA 1.227 62.600 61.300 0.122 0.000 1.343 119 I CB -0.747 37.266 38.000 0.022 0.000 1.046 119 I HN 0.043 nan 8.210 nan 0.000 0.405 120 K N 0.237 120.717 120.400 0.133 0.000 2.032 120 K HA -0.238 4.082 4.320 0.000 0.000 0.209 120 K C 2.133 178.859 176.600 0.210 0.000 1.048 120 K CA 1.272 57.672 56.287 0.189 0.000 0.927 120 K CB -0.301 32.279 32.500 0.134 0.000 0.712 120 K HN 0.275 nan 8.250 nan 0.000 0.441 121 Q N 0.758 120.645 119.800 0.145 0.000 2.181 121 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 121 Q C 1.970 178.003 176.000 0.055 0.000 0.980 121 Q CA 1.944 57.806 55.803 0.098 0.000 0.862 121 Q CB -0.323 28.468 28.738 0.090 0.000 0.905 121 Q HN 0.431 nan 8.270 nan 0.000 0.429 122 G N -0.536 108.321 108.800 0.095 0.000 2.421 122 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 122 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 122 G C 0.895 175.608 174.900 -0.313 0.000 1.171 122 G CA 0.655 45.705 45.100 -0.084 0.000 0.775 122 G HN 0.405 nan 8.290 nan 0.000 0.543 123 Y N 1.251 121.475 120.300 -0.128 0.000 2.716 123 Y HA 0.028 4.578 4.550 0.000 0.000 0.302 123 Y C 2.868 178.674 175.900 -0.156 0.000 1.160 123 Y CA 1.188 59.214 58.100 -0.123 0.000 1.362 123 Y CB -0.124 38.325 38.460 -0.018 0.000 0.988 123 Y HN 0.138 nan 8.280 nan 0.000 0.546 124 T N -1.762 112.756 114.554 -0.060 0.000 3.040 124 T HA -0.057 4.293 4.350 0.000 0.000 0.252 124 T C 1.708 176.296 174.700 -0.186 0.000 1.064 124 T CA 0.706 62.748 62.100 -0.097 0.000 1.110 124 T CB 0.207 69.043 68.868 -0.053 0.000 0.921 124 T HN 0.313 nan 8.240 nan 0.000 0.480 125 Q N 0.070 119.710 119.800 -0.267 0.000 2.350 125 Q HA 0.099 4.439 4.340 0.000 0.000 0.225 125 Q C -0.359 175.556 176.000 -0.142 0.000 0.878 125 Q CA 0.076 55.761 55.803 -0.196 0.000 0.935 125 Q CB 0.522 29.218 28.738 -0.071 0.000 1.099 125 Q HN 0.747 nan 8.270 nan 0.000 0.527 126 H N -5.228 113.797 119.070 -0.075 0.000 3.014 126 H HA 0.594 5.150 4.556 0.000 0.000 0.337 126 H C 0.242 175.487 175.328 -0.138 0.000 1.320 126 H CA -0.343 55.653 56.048 -0.087 0.000 1.128 126 H CB 0.984 30.704 29.762 -0.069 0.000 1.862 126 H HN 0.013 nan 8.280 nan 0.000 0.536 127 G N -0.544 108.278 108.800 0.038 0.000 2.278 127 G HA2 0.086 4.046 3.960 0.000 0.000 0.210 127 G HA3 0.086 4.046 3.960 0.000 0.000 0.210 127 G C 1.303 176.160 174.900 -0.073 0.000 1.000 127 G CA 0.705 45.773 45.100 -0.053 0.000 0.635 127 G HN 1.999 nan 8.290 nan 0.000 0.495 128 G N -0.142 108.620 108.800 -0.064 0.000 2.168 128 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 128 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 128 G C 0.366 175.241 174.900 -0.042 0.000 0.997 128 G CA 1.084 46.159 45.100 -0.041 0.000 0.708 128 G HN 1.383 nan 8.290 nan 0.000 0.520 129 L N -0.354 120.827 121.223 -0.069 0.000 2.334 129 L HA 0.619 4.959 4.340 0.000 0.000 0.270 129 L C 1.310 178.186 176.870 0.010 0.000 1.018 129 L CA -1.421 53.400 54.840 -0.031 0.000 0.811 129 L CB 1.188 43.224 42.059 -0.038 0.000 1.271 129 L HN 0.406 nan 8.230 nan 0.000 0.443 130 R N 0.790 121.291 120.500 0.002 0.000 2.641 130 R HA 0.403 4.743 4.340 0.000 0.000 0.269 130 R C -2.611 173.664 176.300 -0.042 0.000 1.074 130 R CA -1.276 54.816 56.100 -0.014 0.000 1.133 130 R CB -0.226 30.054 30.300 -0.034 0.000 1.029 130 R HN 0.227 nan 8.270 nan 0.000 0.488 131 P HA 0.077 nan 4.420 nan 0.000 0.275 131 P C -0.968 176.203 177.300 -0.216 0.000 1.266 131 P CA -0.340 62.724 63.100 -0.060 0.000 0.793 131 P CB 0.317 32.036 31.700 0.032 0.000 1.074 132 F N -0.503 119.366 119.950 -0.134 0.000 2.410 132 F HA 0.375 4.902 4.527 0.000 0.000 0.348 132 F C 1.639 177.383 175.800 -0.094 0.000 1.106 132 F CA 0.125 58.038 58.000 -0.146 0.000 1.163 132 F CB 0.273 39.156 39.000 -0.195 0.000 1.129 132 F HN 0.238 nan 8.300 nan 0.000 0.516 133 G N 3.310 112.153 108.800 0.071 0.000 3.343 133 G HA2 0.459 4.419 3.960 0.000 0.000 0.264 133 G HA3 0.459 4.419 3.960 0.000 0.000 0.264 133 G C -0.898 173.984 174.900 -0.030 0.000 0.884 133 G CA -0.111 45.003 45.100 0.023 0.000 1.916 133 G HN 0.432 nan 8.290 nan 0.000 0.618 134 V N -0.045 119.828 119.914 -0.069 0.000 2.888 134 V HA 0.650 4.770 4.120 0.000 0.000 0.309 134 V C -0.354 175.563 176.094 -0.294 0.000 1.114 134 V CA -0.767 61.377 62.300 -0.259 0.000 0.940 134 V CB 2.405 33.964 31.823 -0.441 0.000 1.021 134 V HN 0.319 nan 8.190 nan 0.000 0.426 135 S N 2.749 118.220 115.700 -0.381 0.000 2.557 135 S HA 0.800 5.270 4.470 0.000 0.000 0.291 135 S C -1.185 173.191 174.600 -0.373 0.000 1.116 135 S CA -0.332 57.722 58.200 -0.244 0.000 0.992 135 S CB 1.068 64.200 63.200 -0.114 0.000 1.028 135 S HN 0.461 nan 8.310 nan 0.000 0.484 136 F N 2.209 122.100 119.950 -0.099 0.000 2.492 136 F HA 0.623 5.150 4.527 0.000 0.000 0.327 136 F C 0.060 175.717 175.800 -0.240 0.000 1.079 136 F CA -0.883 56.947 58.000 -0.284 0.000 0.967 136 F CB 1.311 39.918 39.000 -0.655 0.000 1.169 136 F HN 0.300 nan 8.300 nan 0.000 0.472 137 I N 3.005 123.554 120.570 -0.035 0.000 2.410 137 I HA 0.250 4.420 4.170 0.000 0.000 0.286 137 I C -1.320 174.781 176.117 -0.027 0.000 1.009 137 I CA -0.725 60.593 61.300 0.030 0.000 1.111 137 I CB 1.130 39.128 38.000 -0.003 0.000 1.262 137 I HN 0.440 nan 8.210 nan 0.000 0.443 138 Y N 4.927 125.337 120.300 0.184 0.000 2.326 138 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 138 Y C 0.447 176.444 175.900 0.162 0.000 1.023 138 Y CA -0.870 57.318 58.100 0.146 0.000 1.143 138 Y CB 1.560 40.106 38.460 0.144 0.000 1.183 138 Y HN 0.546 nan 8.280 nan 0.000 0.485 139 A N 2.768 125.735 122.820 0.245 0.000 2.323 139 A HA 0.816 5.136 4.320 0.000 0.000 0.305 139 A C 0.028 177.738 177.584 0.209 0.000 1.275 139 A CA -0.075 52.077 52.037 0.192 0.000 0.804 139 A CB 0.113 19.171 19.000 0.097 0.000 1.152 139 A HN 0.892 nan 8.150 nan 0.000 0.487 140 G N 0.014 108.964 108.800 0.251 0.000 2.766 140 G HA2 0.603 4.563 3.960 0.000 0.000 0.288 140 G HA3 0.603 4.563 3.960 0.000 0.000 0.288 140 G C -1.886 173.183 174.900 0.281 0.000 1.408 140 G CA -0.584 44.659 45.100 0.237 0.000 0.852 140 G HN 1.005 nan 8.290 nan 0.000 0.487 141 Y N 0.811 121.156 120.300 0.076 0.000 2.470 141 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 141 Y C -1.501 174.373 175.900 -0.043 0.000 1.021 141 Y CA -0.963 57.116 58.100 -0.034 0.000 1.025 141 Y CB 2.159 40.509 38.460 -0.183 0.000 1.266 141 Y HN 0.890 nan 8.280 nan 0.000 0.448 142 D N 1.935 121.819 120.400 -0.860 0.000 2.579 142 D HA 0.196 4.836 4.640 0.000 0.000 0.257 142 D C -0.860 174.965 176.300 -0.792 0.000 1.176 142 D CA -0.679 52.991 54.000 -0.549 0.000 0.914 142 D CB 1.138 41.797 40.800 -0.235 0.000 1.431 142 D HN 0.438 nan 8.370 nan 0.000 0.454 143 D N -0.402 119.780 120.400 -0.364 0.000 2.400 143 D HA -0.022 4.618 4.640 0.000 0.000 0.243 143 D C 0.577 176.736 176.300 -0.234 0.000 1.184 143 D CA -0.165 53.688 54.000 -0.245 0.000 0.853 143 D CB -0.011 40.747 40.800 -0.070 0.000 0.944 143 D HN 0.495 nan 8.370 nan 0.000 0.501 144 R N -0.607 119.711 120.500 -0.304 0.000 2.531 144 R HA 0.339 4.679 4.340 0.000 0.000 0.316 144 R C 0.301 176.286 176.300 -0.526 0.000 0.955 144 R CA 0.028 55.888 56.100 -0.401 0.000 1.120 144 R CB 0.736 30.757 30.300 -0.466 0.000 1.361 144 R HN 0.214 nan 8.270 nan 0.000 0.534 145 G N -0.545 108.093 108.800 -0.270 0.000 2.677 145 G HA2 0.163 4.123 3.960 0.000 0.000 0.283 145 G HA3 0.163 4.123 3.960 0.000 0.000 0.283 145 G C -1.530 173.209 174.900 -0.269 0.000 1.221 145 G CA -0.746 44.084 45.100 -0.449 0.000 0.851 145 G HN 0.039 nan 8.290 nan 0.000 0.504 146 Y N 1.502 121.935 120.300 0.222 0.000 2.717 146 Y HA 0.381 4.931 4.550 0.000 0.000 0.330 146 Y C 1.116 177.070 175.900 0.089 0.000 1.217 146 Y CA 0.765 58.996 58.100 0.218 0.000 1.506 146 Y CB 0.360 38.949 38.460 0.214 0.000 1.268 146 Y HN 0.298 nan 8.280 nan 0.000 0.561 147 Q N 1.827 121.763 119.800 0.228 0.000 2.495 147 Q HA 0.738 5.078 4.340 0.000 0.000 0.287 147 Q C -1.857 174.159 176.000 0.026 0.000 1.078 147 Q CA -1.273 54.553 55.803 0.039 0.000 0.793 147 Q CB 2.858 31.625 28.738 0.050 0.000 1.459 147 Q HN 0.508 nan 8.270 nan 0.000 0.422 148 L N 1.469 122.574 121.223 -0.198 0.000 2.476 148 L HA 0.543 4.883 4.340 0.000 0.000 0.269 148 L C -2.010 174.772 176.870 -0.146 0.000 0.965 148 L CA -0.132 54.692 54.840 -0.027 0.000 0.845 148 L CB 1.438 43.520 42.059 0.039 0.000 1.259 148 L HN 0.605 nan 8.230 nan 0.000 0.403 149 Y N 1.482 121.968 120.300 0.309 0.000 2.662 149 Y HA 0.825 5.375 4.550 0.000 0.000 0.335 149 Y C 0.096 176.316 175.900 0.533 0.000 1.066 149 Y CA -0.806 57.529 58.100 0.392 0.000 1.116 149 Y CB 2.583 41.173 38.460 0.217 0.000 1.308 149 Y HN 0.442 nan 8.280 nan 0.000 0.502 150 T N 1.179 116.190 114.554 0.762 0.000 2.993 150 T HA 0.598 4.948 4.350 0.000 0.000 0.312 150 T C -1.625 173.422 174.700 0.579 0.000 1.115 150 T CA -0.741 61.707 62.100 0.580 0.000 1.027 150 T CB 0.698 69.812 68.868 0.410 0.000 1.116 150 T HN 0.736 nan 8.240 nan 0.000 0.464 151 S N 3.242 119.254 115.700 0.520 0.000 2.541 151 S HA 0.839 5.309 4.470 0.000 0.000 0.280 151 S C -0.801 173.966 174.600 0.277 0.000 1.112 151 S CA -0.980 57.485 58.200 0.441 0.000 0.925 151 S CB 1.610 65.126 63.200 0.528 0.000 1.067 151 S HN 0.894 nan 8.310 nan 0.000 0.479 152 N N 0.285 119.108 118.700 0.205 0.000 2.701 152 N HA 0.665 5.405 4.740 0.000 0.000 0.290 152 N C -2.695 172.880 175.510 0.108 0.000 1.338 152 N CA -2.218 50.900 53.050 0.114 0.000 0.799 152 N CB 0.024 38.564 38.487 0.088 0.000 1.491 152 N HN 0.226 nan 8.380 nan 0.000 0.540 153 P HA -0.266 nan 4.420 nan 0.000 0.218 153 P C 1.024 178.381 177.300 0.094 0.000 1.150 153 P CA 2.226 65.377 63.100 0.086 0.000 0.841 153 P CB -0.003 31.733 31.700 0.061 0.000 0.784 154 S N -2.172 113.577 115.700 0.082 0.000 2.423 154 S HA 0.053 4.523 4.470 0.000 0.000 0.231 154 S C 1.744 176.401 174.600 0.096 0.000 1.014 154 S CA 1.100 59.343 58.200 0.072 0.000 0.965 154 S CB -1.251 61.985 63.200 0.061 0.000 0.785 154 S HN 0.320 nan 8.310 nan 0.000 0.495 155 G N 1.201 110.078 108.800 0.128 0.000 2.148 155 G HA2 -0.224 3.736 3.960 0.000 0.000 0.203 155 G HA3 -0.224 3.736 3.960 0.000 0.000 0.203 155 G C -0.205 174.808 174.900 0.188 0.000 0.993 155 G CA 0.005 45.196 45.100 0.151 0.000 0.661 155 G HN 0.705 nan 8.290 nan 0.000 0.518 156 N N -0.058 118.745 118.700 0.172 0.000 2.509 156 N HA 0.653 5.393 4.740 0.000 0.000 0.287 156 N C -0.251 175.411 175.510 0.255 0.000 1.121 156 N CA -0.477 52.665 53.050 0.152 0.000 0.977 156 N CB 0.751 39.289 38.487 0.085 0.000 1.167 156 N HN 0.510 nan 8.380 nan 0.000 0.476 157 Y N -0.702 119.656 120.300 0.096 0.000 2.562 157 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 157 Y C -1.012 174.971 175.900 0.138 0.000 1.045 157 Y CA -0.880 57.308 58.100 0.146 0.000 1.028 157 Y CB 1.298 39.804 38.460 0.078 0.000 1.297 157 Y HN 0.447 nan 8.280 nan 0.000 0.463 158 T N -0.712 114.019 114.554 0.294 0.000 2.843 158 T HA 0.777 5.127 4.350 0.000 0.000 0.302 158 T C -0.410 174.305 174.700 0.024 0.000 1.232 158 T CA -0.501 61.613 62.100 0.022 0.000 1.009 158 T CB 1.307 70.078 68.868 -0.161 0.000 1.254 158 T HN 1.346 nan 8.240 nan 0.000 0.504 159 G N -0.495 108.060 108.800 -0.408 0.000 2.389 159 G HA2 0.642 4.602 3.960 0.000 0.000 0.328 159 G HA3 0.642 4.602 3.960 0.000 0.000 0.328 159 G C -1.774 172.626 174.900 -0.834 0.000 1.133 159 G CA -0.970 43.799 45.100 -0.552 0.000 0.891 159 G HN 0.684 nan 8.290 nan 0.000 0.485 160 W N -0.341 120.834 121.300 -0.209 0.000 3.062 160 W HA 0.523 5.183 4.660 0.000 0.000 0.336 160 W C 0.791 177.200 176.519 -0.183 0.000 1.224 160 W CA -0.883 56.364 57.345 -0.163 0.000 1.159 160 W CB 2.043 31.426 29.460 -0.128 0.000 1.454 160 W HN 0.460 nan 8.180 nan 0.000 0.569 161 K N 0.908 121.339 120.400 0.051 0.000 2.276 161 K HA 0.541 4.861 4.320 0.000 0.000 0.198 161 K C 0.237 176.644 176.600 -0.322 0.000 1.052 161 K CA 0.598 56.804 56.287 -0.135 0.000 0.984 161 K CB 0.690 33.060 32.500 -0.217 0.000 0.836 161 K HN 0.314 nan 8.250 nan 0.000 0.490 162 A N 1.187 123.832 122.820 -0.292 0.000 2.540 162 A HA 0.634 4.954 4.320 0.000 0.000 0.297 162 A C -1.548 175.898 177.584 -0.229 0.000 1.056 162 A CA -0.591 51.267 52.037 -0.299 0.000 0.700 162 A CB 1.615 20.322 19.000 -0.487 0.000 1.280 162 A HN 0.032 nan 8.150 nan 0.000 0.398 163 I N 0.836 121.238 120.570 -0.280 0.000 2.947 163 I HA 0.658 4.828 4.170 0.000 0.000 0.301 163 I C -0.674 175.238 176.117 -0.343 0.000 1.453 163 I CA 0.023 61.029 61.300 -0.490 0.000 0.984 163 I CB 2.491 39.951 38.000 -0.900 0.000 1.333 163 I HN 1.145 nan 8.210 nan 0.000 0.475 164 S N 4.250 119.737 115.700 -0.354 0.000 2.595 164 S HA 0.944 5.414 4.470 0.000 0.000 0.281 164 S C -0.877 173.595 174.600 -0.214 0.000 1.117 164 S CA -0.545 57.518 58.200 -0.229 0.000 0.873 164 S CB 2.165 65.259 63.200 -0.176 0.000 1.108 164 S HN 0.947 nan 8.310 nan 0.000 0.477 165 V N -1.824 117.999 119.914 -0.151 0.000 3.114 165 V HA 1.026 5.146 4.120 0.000 0.000 0.308 165 V C 0.520 176.553 176.094 -0.102 0.000 1.168 165 V CA 0.150 62.375 62.300 -0.125 0.000 1.015 165 V CB 0.682 32.441 31.823 -0.108 0.000 1.050 165 V HN 2.373 nan 8.190 nan 0.000 0.433 166 G N 1.199 109.944 108.800 -0.093 0.000 2.443 166 G HA2 0.407 4.367 3.960 0.000 0.000 0.209 166 G HA3 0.407 4.367 3.960 0.000 0.000 0.209 166 G C 0.215 175.064 174.900 -0.085 0.000 1.176 166 G CA -0.113 44.939 45.100 -0.080 0.000 1.074 166 G HN 2.394 nan 8.290 nan 0.000 0.577 167 A N -0.002 122.775 122.820 -0.071 0.000 2.351 167 A HA 0.572 4.892 4.320 0.000 0.000 0.257 167 A C 1.115 178.658 177.584 -0.068 0.000 1.087 167 A CA 0.951 52.944 52.037 -0.074 0.000 0.798 167 A CB -0.169 18.805 19.000 -0.043 0.000 1.033 167 A HN 1.896 nan 8.150 nan 0.000 0.488 168 N N 0.672 119.331 118.700 -0.068 0.000 2.716 168 N HA -0.198 4.542 4.740 0.000 0.000 0.250 168 N C 0.983 176.454 175.510 -0.065 0.000 1.033 168 N CA 1.307 54.323 53.050 -0.057 0.000 0.727 168 N CB -1.928 36.535 38.487 -0.041 0.000 0.950 168 N HN 0.972 nan 8.380 nan 0.000 0.541 169 T N -3.902 110.605 114.554 -0.080 0.000 2.777 169 T HA -0.161 4.189 4.350 0.000 0.000 0.266 169 T C 1.881 176.529 174.700 -0.086 0.000 1.040 169 T CA 1.548 63.591 62.100 -0.096 0.000 1.141 169 T CB -0.198 68.602 68.868 -0.112 0.000 0.868 169 T HN 0.339 nan 8.240 nan 0.000 0.444 170 S N 1.918 117.578 115.700 -0.067 0.000 2.359 170 S HA -0.125 4.345 4.470 0.000 0.000 0.223 170 S C 2.492 177.066 174.600 -0.043 0.000 1.039 170 S CA 1.665 59.835 58.200 -0.051 0.000 1.042 170 S CB -1.058 62.119 63.200 -0.037 0.000 0.915 170 S HN 0.714 nan 8.310 nan 0.000 0.439 171 A N 1.480 124.277 122.820 -0.039 0.000 1.883 171 A HA 0.109 4.430 4.320 0.000 0.000 0.217 171 A C 2.519 180.083 177.584 -0.034 0.000 1.186 171 A CA 2.201 54.221 52.037 -0.030 0.000 0.624 171 A CB -1.519 17.466 19.000 -0.026 0.000 0.822 171 A HN 0.856 nan 8.150 nan 0.000 0.444 172 A N -1.560 121.232 122.820 -0.047 0.000 1.898 172 A HA -0.167 4.153 4.320 0.000 0.000 0.216 172 A C 2.147 179.693 177.584 -0.064 0.000 1.181 172 A CA 2.059 54.064 52.037 -0.054 0.000 0.620 172 A CB -0.512 18.446 19.000 -0.070 0.000 0.819 172 A HN 0.475 nan 8.150 nan 0.000 0.442 173 Q N -0.405 119.345 119.800 -0.082 0.000 2.084 173 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 173 Q C 2.147 178.118 176.000 -0.047 0.000 0.978 173 Q CA 2.362 58.110 55.803 -0.093 0.000 0.844 173 Q CB -0.966 27.706 28.738 -0.110 0.000 0.898 173 Q HN 0.615 nan 8.270 nan 0.000 0.426 174 T N 0.605 115.141 114.554 -0.030 0.000 2.708 174 T HA -0.101 4.249 4.350 0.000 0.000 0.266 174 T C 1.724 176.425 174.700 0.001 0.000 1.037 174 T CA 1.274 63.369 62.100 -0.009 0.000 1.146 174 T CB -0.279 68.585 68.868 -0.007 0.000 0.865 174 T HN 0.221 nan 8.240 nan 0.000 0.435 175 L N 0.337 121.557 121.223 -0.004 0.000 2.079 175 L HA -0.078 4.262 4.340 0.000 0.000 0.210 175 L C 2.424 179.306 176.870 0.020 0.000 1.081 175 L CA 1.121 55.965 54.840 0.007 0.000 0.752 175 L CB -0.575 41.484 42.059 0.001 0.000 0.896 175 L HN 0.269 nan 8.230 nan 0.000 0.433 176 L N -0.904 120.324 121.223 0.008 0.000 2.044 176 L HA -0.190 4.150 4.340 0.000 0.000 0.205 176 L C 2.578 179.488 176.870 0.067 0.000 1.075 176 L CA 1.040 55.896 54.840 0.026 0.000 0.747 176 L CB -0.430 41.606 42.059 -0.038 0.000 0.903 176 L HN 0.293 nan 8.230 nan 0.000 0.435 177 Q N -0.170 119.654 119.800 0.039 0.000 2.439 177 Q HA -0.215 4.125 4.340 0.000 0.000 0.211 177 Q C 2.122 178.170 176.000 0.080 0.000 0.978 177 Q CA 1.124 56.966 55.803 0.066 0.000 0.897 177 Q CB 0.115 28.877 28.738 0.041 0.000 0.956 177 Q HN 0.484 nan 8.270 nan 0.000 0.483 178 M N -0.748 118.891 119.600 0.065 0.000 2.429 178 M HA -0.040 4.440 4.480 0.000 0.000 0.265 178 M C 0.097 176.434 176.300 0.062 0.000 1.120 178 M CA 1.121 56.454 55.300 0.054 0.000 1.173 178 M CB 0.656 33.277 32.600 0.035 0.000 1.343 178 M HN 0.029 nan 8.290 nan 0.000 0.464 179 D N -0.594 119.852 120.400 0.077 0.000 2.395 179 D HA 0.069 4.709 4.640 0.000 0.000 0.213 179 D C -0.664 175.693 176.300 0.094 0.000 1.110 179 D CA 0.004 54.045 54.000 0.068 0.000 0.835 179 D CB 0.065 40.897 40.800 0.053 0.000 0.965 179 D HN 0.278 nan 8.370 nan 0.000 0.505 180 Y N 2.994 123.302 120.300 0.013 0.000 2.299 180 Y HA 0.241 4.791 4.550 0.000 0.000 0.326 180 Y C 0.083 175.993 175.900 0.017 0.000 1.164 180 Y CA -0.612 57.497 58.100 0.016 0.000 1.234 180 Y CB 0.645 39.117 38.460 0.020 0.000 1.219 180 Y HN -0.225 nan 8.280 nan 0.000 0.497 181 K N 3.463 123.380 120.400 -0.804 0.000 2.513 181 K HA 0.334 4.654 4.320 0.000 0.000 0.251 181 K C -0.628 175.540 176.600 -0.721 0.000 0.939 181 K CA -0.841 55.118 56.287 -0.546 0.000 0.793 181 K CB 1.872 34.221 32.500 -0.252 0.000 1.241 181 K HN 0.428 nan 8.250 nan 0.000 0.431 182 D N 2.106 122.275 120.400 -0.384 0.000 2.203 182 D HA -0.228 4.412 4.640 0.000 0.000 0.199 182 D C 0.790 177.009 176.300 -0.135 0.000 0.997 182 D CA 2.228 56.120 54.000 -0.180 0.000 0.863 182 D CB -0.128 40.655 40.800 -0.028 0.000 0.928 182 D HN 0.858 nan 8.370 nan 0.000 0.458 183 D N -1.147 119.172 120.400 -0.135 0.000 2.336 183 D HA -0.024 4.616 4.640 0.000 0.000 0.229 183 D C 0.876 177.122 176.300 -0.089 0.000 1.061 183 D CA -0.107 53.846 54.000 -0.079 0.000 0.875 183 D CB -0.199 40.568 40.800 -0.055 0.000 0.904 183 D HN 0.100 nan 8.370 nan 0.000 0.525 184 M N 0.284 119.789 119.600 -0.158 0.000 2.203 184 M HA -0.003 4.477 4.480 0.000 0.000 0.285 184 M C 0.599 176.870 176.300 -0.048 0.000 1.093 184 M CA 0.611 55.838 55.300 -0.121 0.000 1.126 184 M CB 0.444 32.940 32.600 -0.173 0.000 1.374 184 M HN -0.037 nan 8.290 nan 0.000 0.426 185 K N 0.446 120.832 120.400 -0.023 0.000 2.435 185 K HA 0.295 4.615 4.320 0.000 0.000 0.251 185 K C 0.263 176.869 176.600 0.009 0.000 0.954 185 K CA -0.448 55.837 56.287 -0.005 0.000 0.820 185 K CB 1.865 34.366 32.500 0.002 0.000 1.292 185 K HN 0.507 nan 8.250 nan 0.000 0.436 186 V N 2.452 122.368 119.914 0.004 0.000 2.277 186 V HA -0.327 3.793 4.120 0.000 0.000 0.253 186 V C 1.204 177.336 176.094 0.063 0.000 1.067 186 V CA 2.607 64.919 62.300 0.020 0.000 1.047 186 V CB -0.420 31.414 31.823 0.019 0.000 0.649 186 V HN 0.744 nan 8.190 nan 0.000 0.447 187 D N -0.476 119.961 120.400 0.062 0.000 2.178 187 D HA -0.127 4.513 4.640 0.000 0.000 0.202 187 D C 1.834 178.173 176.300 0.064 0.000 0.974 187 D CA 1.166 55.210 54.000 0.074 0.000 0.841 187 D CB -0.283 40.551 40.800 0.056 0.000 0.953 187 D HN 0.483 nan 8.370 nan 0.000 0.478 188 D N 0.286 120.713 120.400 0.044 0.000 2.097 188 D HA -0.060 4.581 4.640 0.000 0.000 0.197 188 D C 2.086 178.421 176.300 0.059 0.000 0.984 188 D CA 1.279 55.301 54.000 0.037 0.000 0.826 188 D CB -0.527 40.279 40.800 0.010 0.000 0.973 188 D HN 0.161 nan 8.370 nan 0.000 0.460 189 A N 0.992 123.853 122.820 0.068 0.000 1.883 189 A HA -0.172 4.148 4.320 0.000 0.000 0.217 189 A C 2.380 180.030 177.584 0.110 0.000 1.186 189 A CA 1.094 53.186 52.037 0.092 0.000 0.624 189 A CB -0.881 18.165 19.000 0.077 0.000 0.822 189 A HN 0.193 nan 8.150 nan 0.000 0.444 190 I N -0.748 119.906 120.570 0.141 0.000 2.118 190 I HA -0.327 3.843 4.170 0.000 0.000 0.241 190 I C 2.635 178.871 176.117 0.199 0.000 1.070 190 I CA 2.122 63.573 61.300 0.252 0.000 1.327 190 I CB -0.449 37.709 38.000 0.264 0.000 1.034 190 I HN 0.531 nan 8.210 nan 0.000 0.405 191 E N 1.004 121.271 120.200 0.111 0.000 2.077 191 E HA -0.239 4.111 4.350 0.000 0.000 0.193 191 E C 2.388 179.031 176.600 0.072 0.000 0.989 191 E CA 0.980 57.421 56.400 0.069 0.000 0.800 191 E CB -0.005 29.722 29.700 0.045 0.000 0.746 191 E HN 0.440 nan 8.360 nan 0.000 0.452 192 L N 0.142 121.413 121.223 0.080 0.000 2.046 192 L HA -0.172 4.168 4.340 0.000 0.000 0.208 192 L C 2.421 179.335 176.870 0.074 0.000 1.077 192 L CA 1.323 56.208 54.840 0.074 0.000 0.747 192 L CB -0.391 41.723 42.059 0.091 0.000 0.896 192 L HN 0.226 nan 8.230 nan 0.000 0.432 193 A N 0.089 122.967 122.820 0.096 0.000 1.883 193 A HA -0.228 4.092 4.320 0.000 0.000 0.217 193 A C 2.149 179.800 177.584 0.113 0.000 1.186 193 A CA 1.636 53.727 52.037 0.090 0.000 0.624 193 A CB -0.800 18.261 19.000 0.101 0.000 0.822 193 A HN 0.469 nan 8.150 nan 0.000 0.444 194 L N -0.758 120.552 121.223 0.144 0.000 2.046 194 L HA -0.208 4.132 4.340 0.000 0.000 0.208 194 L C 2.594 179.491 176.870 0.046 0.000 1.077 194 L CA 1.356 56.248 54.840 0.087 0.000 0.747 194 L CB -0.430 41.640 42.059 0.018 0.000 0.896 194 L HN 0.272 nan 8.230 nan 0.000 0.432 195 K N -0.328 120.097 120.400 0.041 0.000 2.026 195 K HA -0.099 4.221 4.320 0.000 0.000 0.208 195 K C 2.098 178.711 176.600 0.022 0.000 1.048 195 K CA 1.781 58.084 56.287 0.027 0.000 0.929 195 K CB -0.908 31.608 32.500 0.027 0.000 0.713 195 K HN 0.307 nan 8.250 nan 0.000 0.439 196 T N 2.792 117.361 114.554 0.025 0.000 2.652 196 T HA -0.104 4.246 4.350 0.000 0.000 0.267 196 T C 2.125 176.829 174.700 0.005 0.000 1.039 196 T CA 1.174 63.281 62.100 0.011 0.000 1.153 196 T CB -0.324 68.545 68.868 0.003 0.000 0.863 196 T HN 0.086 nan 8.240 nan 0.000 0.428 197 L N 0.785 122.016 121.223 0.014 0.000 2.017 197 L HA -0.124 4.216 4.340 0.000 0.000 0.208 197 L C 2.944 179.820 176.870 0.009 0.000 1.073 197 L CA 1.145 55.991 54.840 0.010 0.000 0.745 197 L CB -0.727 41.348 42.059 0.027 0.000 0.894 197 L HN 0.288 nan 8.230 nan 0.000 0.432 198 S N -0.154 115.555 115.700 0.015 0.000 2.387 198 S HA -0.220 4.250 4.470 0.000 0.000 0.230 198 S C 1.874 176.478 174.600 0.006 0.000 1.035 198 S CA 1.580 59.786 58.200 0.011 0.000 1.014 198 S CB -0.044 63.163 63.200 0.012 0.000 0.836 198 S HN 0.369 nan 8.310 nan 0.000 0.466 199 K N 0.514 120.917 120.400 0.005 0.000 2.400 199 K HA 0.063 4.383 4.320 0.000 0.000 0.194 199 K C 1.049 177.647 176.600 -0.003 0.000 1.033 199 K CA 0.717 57.005 56.287 0.002 0.000 1.021 199 K CB 0.307 32.809 32.500 0.002 0.000 0.808 199 K HN 0.569 nan 8.250 nan 0.000 0.505 203 D N 0.359 120.757 120.400 -0.003 0.000 2.369 203 D HA 0.190 4.830 4.640 0.000 0.000 0.211 203 D C 1.230 177.530 176.300 -0.001 0.000 1.077 203 D CA 0.304 54.303 54.000 -0.000 0.000 0.842 203 D CB 0.694 41.496 40.800 0.003 0.000 0.947 203 D HN 0.274 nan 8.370 nan 0.000 0.509 204 S N 0.460 116.158 115.700 -0.002 0.000 2.477 204 S HA 0.189 4.659 4.470 0.000 0.000 0.162 204 S C 0.454 175.053 174.600 -0.002 0.000 0.909 204 S CA -0.051 58.147 58.200 -0.003 0.000 1.147 204 S CB 0.612 63.807 63.200 -0.007 0.000 0.740 204 S HN 0.079 nan 8.310 nan 0.000 0.478 205 L N 2.846 124.077 121.223 0.013 0.000 2.514 205 L HA 0.392 4.732 4.340 0.000 0.000 0.257 205 L C -0.358 176.530 176.870 0.030 0.000 1.101 205 L CA -0.106 54.742 54.840 0.014 0.000 0.911 205 L CB 0.641 42.708 42.059 0.013 0.000 1.162 205 L HN 0.472 nan 8.230 nan 0.000 0.477 206 T N -1.114 113.458 114.554 0.030 0.000 2.874 206 T HA 0.232 4.582 4.350 0.000 0.000 0.281 206 T C 1.282 176.025 174.700 0.070 0.000 0.994 206 T CA 0.176 62.324 62.100 0.080 0.000 1.015 206 T CB 0.664 69.570 68.868 0.062 0.000 1.028 206 T HN 0.462 nan 8.240 nan 0.000 0.523 207 Y N 1.076 121.368 120.300 -0.013 0.000 2.181 207 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 207 Y C 1.903 177.805 175.900 0.002 0.000 1.146 207 Y CA 1.455 59.548 58.100 -0.010 0.000 1.164 207 Y CB -1.292 37.162 38.460 -0.009 0.000 0.982 207 Y HN 0.701 nan 8.280 nan 0.000 0.515 208 D N 0.863 120.604 120.400 -1.099 0.000 2.411 208 D HA -0.196 4.444 4.640 0.000 0.000 0.226 208 D C 1.024 177.136 176.300 -0.313 0.000 0.988 208 D CA 0.843 54.370 54.000 -0.788 0.000 0.938 208 D CB -0.387 39.970 40.800 -0.737 0.000 0.883 208 D HN 0.540 nan 8.370 nan 0.000 0.525 209 R N -0.486 119.897 120.500 -0.196 0.000 2.577 209 R HA 0.411 4.751 4.340 0.000 0.000 0.344 209 R C -0.141 176.132 176.300 -0.046 0.000 1.037 209 R CA -0.208 55.834 56.100 -0.097 0.000 1.102 209 R CB 0.879 31.138 30.300 -0.069 0.000 1.313 209 R HN 0.107 nan 8.270 nan 0.000 0.561 210 L N 0.190 121.396 121.223 -0.030 0.000 2.350 210 L HA 0.475 4.815 4.340 0.000 0.000 0.260 210 L C -0.578 176.322 176.870 0.049 0.000 1.015 210 L CA -0.830 54.028 54.840 0.029 0.000 0.821 210 L CB 2.632 44.732 42.059 0.068 0.000 1.370 210 L HN -0.029 nan 8.230 nan 0.000 0.416 211 E N 1.345 121.586 120.200 0.068 0.000 2.256 211 E HA 0.514 4.864 4.350 0.000 0.000 0.268 211 E C -1.778 174.875 176.600 0.090 0.000 0.877 211 E CA -0.541 55.889 56.400 0.050 0.000 0.757 211 E CB 3.068 32.747 29.700 -0.035 0.000 1.183 211 E HN 0.199 nan 8.360 nan 0.000 0.418 212 F N 1.370 121.217 119.950 -0.173 0.000 2.569 212 F HA 0.672 5.199 4.527 0.000 0.000 0.312 212 F C -0.918 174.624 175.800 -0.430 0.000 1.109 212 F CA -0.404 57.353 58.000 -0.406 0.000 0.919 212 F CB 1.988 40.561 39.000 -0.711 0.000 1.211 212 F HN 0.554 nan 8.300 nan 0.000 0.446 213 A N 1.788 124.251 122.820 -0.595 0.000 2.549 213 A HA 0.815 5.135 4.320 0.000 0.000 0.297 213 A C -1.150 176.285 177.584 -0.247 0.000 1.061 213 A CA -0.460 51.429 52.037 -0.246 0.000 0.690 213 A CB 1.665 20.578 19.000 -0.144 0.000 1.287 213 A HN 0.806 nan 8.150 nan 0.000 0.402 214 T N -1.120 113.453 114.554 0.032 0.000 2.952 214 T HA 0.646 4.996 4.350 0.000 0.000 0.305 214 T C -1.135 173.591 174.700 0.044 0.000 1.064 214 T CA -0.351 61.781 62.100 0.054 0.000 1.008 214 T CB 0.922 69.929 68.868 0.232 0.000 1.078 214 T HN 0.433 nan 8.240 nan 0.000 0.459 215 I N 3.124 123.719 120.570 0.042 0.000 2.371 215 I HA 0.480 4.650 4.170 0.000 0.000 0.282 215 I C 0.775 176.978 176.117 0.143 0.000 1.031 215 I CA -0.362 61.000 61.300 0.103 0.000 1.180 215 I CB 0.799 38.915 38.000 0.195 0.000 1.336 215 I HN 0.572 nan 8.210 nan 0.000 0.467 216 R N 3.152 123.748 120.500 0.161 0.000 3.287 216 R HA 0.814 5.154 4.340 0.000 0.000 0.221 216 R C 0.663 177.089 176.300 0.210 0.000 1.684 216 R CA -0.403 55.802 56.100 0.174 0.000 0.976 216 R CB 0.539 30.935 30.300 0.160 0.000 2.102 216 R HN 0.479 nan 8.270 nan 0.000 0.541 217 A N -0.111 122.721 122.820 0.021 0.000 1.997 217 A HA 0.081 4.401 4.320 0.000 0.000 0.198 217 A C 1.049 178.634 177.584 0.002 0.000 1.449 217 A CA 0.196 52.242 52.037 0.015 0.000 0.908 217 A CB -0.131 18.879 19.000 0.018 0.000 0.984 217 A HN 0.702 nan 8.150 nan 0.000 0.487 218 N N 0.456 119.151 118.700 -0.009 0.000 2.484 218 N HA 0.094 4.835 4.740 0.000 0.000 0.245 218 N C 0.547 176.040 175.510 -0.028 0.000 1.184 218 N CA 0.617 53.656 53.050 -0.018 0.000 0.884 218 N CB -0.074 38.398 38.487 -0.025 0.000 1.182 218 N HN 0.558 nan 8.380 nan 0.000 0.493 219 E N -0.054 120.132 120.200 -0.024 0.000 3.213 219 E HA -0.363 3.987 4.350 0.000 0.000 0.374 219 E C -1.114 175.457 176.600 -0.048 0.000 1.500 219 E CA 1.741 58.122 56.400 -0.032 0.000 1.497 219 E CB -0.612 29.091 29.700 0.005 0.000 1.692 219 E HN 0.364 nan 8.360 nan 0.000 0.494 220 Y N 0.644 120.952 120.300 0.014 0.000 2.288 220 Y HA 0.228 4.778 4.550 0.000 0.000 0.319 220 Y C -1.532 174.412 175.900 0.073 0.000 1.349 220 Y CA -0.510 57.614 58.100 0.040 0.000 1.287 220 Y CB 0.467 38.944 38.460 0.029 0.000 1.296 220 Y HN 0.361 nan 8.280 nan 0.000 0.431 221 Q N 5.697 125.231 119.800 -0.442 0.000 2.235 221 Q HA 0.422 4.762 4.340 0.000 0.000 0.250 221 Q C -1.169 174.357 176.000 -0.789 0.000 0.909 221 Q CA -0.872 54.689 55.803 -0.402 0.000 0.910 221 Q CB 2.046 30.680 28.738 -0.173 0.000 1.223 221 Q HN 0.496 nan 8.270 nan 0.000 0.432 222 K N 3.354 123.521 120.400 -0.388 0.000 2.613 222 K HA 0.358 4.678 4.320 0.000 0.000 0.248 222 K C -1.369 175.316 176.600 0.141 0.000 0.959 222 K CA -0.342 55.814 56.287 -0.218 0.000 0.855 222 K CB 0.852 33.306 32.500 -0.077 0.000 1.143 222 K HN 0.612 nan 8.250 nan 0.000 0.437 223 I N 6.035 126.673 120.570 0.114 0.000 2.287 223 I HA 0.204 4.374 4.170 0.000 0.000 0.290 223 I C 0.008 176.322 176.117 0.328 0.000 1.069 223 I CA -0.711 60.707 61.300 0.197 0.000 1.237 223 I CB 0.273 38.313 38.000 0.067 0.000 1.418 223 I HN 0.490 nan 8.210 nan 0.000 0.481 224 F N 5.712 125.710 119.950 0.080 0.000 2.629 224 F HA -0.007 4.520 4.527 0.000 0.000 0.377 224 F C 1.144 176.990 175.800 0.075 0.000 1.101 224 F CA -0.164 57.895 58.000 0.099 0.000 1.301 224 F CB 0.367 39.462 39.000 0.158 0.000 1.062 224 F HN 0.413 nan 8.300 nan 0.000 0.583 225 K N 4.525 125.046 120.400 0.203 0.000 2.090 225 K HA 0.175 4.495 4.320 0.000 0.000 0.250 225 K C -1.787 174.912 176.600 0.165 0.000 1.004 225 K CA -1.532 54.838 56.287 0.138 0.000 0.919 225 K CB 0.507 33.052 32.500 0.074 0.000 1.045 225 K HN 0.192 nan 8.250 nan 0.000 0.471 226 P HA -0.285 nan 4.420 nan 0.000 0.217 226 P C 1.310 178.731 177.300 0.201 0.000 1.162 226 P CA 1.481 64.736 63.100 0.257 0.000 0.901 226 P CB 0.231 32.089 31.700 0.263 0.000 0.793 227 Q N 0.225 120.070 119.800 0.075 0.000 2.096 227 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 227 Q C 1.983 177.966 176.000 -0.030 0.000 0.982 227 Q CA 1.878 57.658 55.803 -0.040 0.000 0.850 227 Q CB -0.881 27.835 28.738 -0.036 0.000 0.901 227 Q HN 0.338 nan 8.270 nan 0.000 0.422 228 E N -0.379 119.833 120.200 0.020 0.000 2.118 228 E HA -0.175 4.175 4.350 0.000 0.000 0.195 228 E C 2.008 178.671 176.600 0.104 0.000 0.992 228 E CA 1.348 57.755 56.400 0.012 0.000 0.804 228 E CB -0.210 29.459 29.700 -0.052 0.000 0.741 228 E HN 0.465 nan 8.360 nan 0.000 0.458 229 I N 1.083 121.753 120.570 0.166 0.000 2.353 229 I HA -0.221 3.949 4.170 0.000 0.000 0.248 229 I C 2.616 178.752 176.117 0.031 0.000 1.119 229 I CA 0.897 62.267 61.300 0.117 0.000 1.417 229 I CB -0.202 37.897 38.000 0.166 0.000 1.078 229 I HN 0.017 nan 8.210 nan 0.000 0.421 230 K N 1.103 121.493 120.400 -0.016 0.000 2.057 230 K HA -0.218 4.102 4.320 0.000 0.000 0.207 230 K C 1.637 178.161 176.600 -0.126 0.000 1.049 230 K CA 1.860 58.038 56.287 -0.182 0.000 0.931 230 K CB -0.000 32.164 32.500 -0.560 0.000 0.714 230 K HN 0.208 nan 8.250 nan 0.000 0.440 231 D N 0.955 121.296 120.400 -0.097 0.000 2.077 231 D HA -0.211 4.429 4.640 0.000 0.000 0.193 231 D C 1.880 178.147 176.300 -0.054 0.000 0.989 231 D CA 1.272 55.228 54.000 -0.073 0.000 0.831 231 D CB -0.357 40.408 40.800 -0.060 0.000 0.979 231 D HN 0.292 nan 8.370 nan 0.000 0.449 232 I N 0.336 120.882 120.570 -0.040 0.000 2.530 232 I HA -0.242 3.929 4.170 0.000 0.000 0.257 232 I C 1.908 177.975 176.117 -0.082 0.000 1.179 232 I CA 0.608 61.879 61.300 -0.048 0.000 1.440 232 I CB 0.163 38.141 38.000 -0.036 0.000 1.087 232 I HN -0.067 nan 8.210 nan 0.000 0.440 233 L N -0.328 120.846 121.223 -0.082 0.000 2.179 233 L HA -0.078 4.262 4.340 0.000 0.000 0.208 233 L C 2.208 179.052 176.870 -0.044 0.000 1.096 233 L CA 1.404 56.203 54.840 -0.067 0.000 0.779 233 L CB -0.349 41.689 42.059 -0.035 0.000 0.922 233 L HN 0.057 nan 8.230 nan 0.000 0.443 234 V N -0.549 119.338 119.914 -0.045 0.000 2.283 234 V HA -0.207 3.913 4.120 0.000 0.000 0.243 234 V C 2.573 178.650 176.094 -0.029 0.000 1.039 234 V CA 1.294 63.572 62.300 -0.036 0.000 1.016 234 V CB -0.586 31.210 31.823 -0.045 0.000 0.650 234 V HN 0.348 nan 8.190 nan 0.000 0.449 235 K N 1.059 121.441 120.400 -0.030 0.000 2.020 235 K HA -0.177 4.143 4.320 0.000 0.000 0.212 235 K C 2.053 178.643 176.600 -0.016 0.000 1.050 235 K CA 2.097 58.371 56.287 -0.020 0.000 0.929 235 K CB -1.757 30.732 32.500 -0.017 0.000 0.714 235 K HN 0.685 nan 8.250 nan 0.000 0.443 236 T N -1.256 113.285 114.554 -0.021 0.000 3.320 236 T HA 0.131 4.482 4.350 0.000 0.000 0.258 236 T C 1.124 175.817 174.700 -0.011 0.000 1.176 236 T CA 0.645 62.737 62.100 -0.014 0.000 1.037 236 T CB -0.836 68.019 68.868 -0.023 0.000 0.958 236 T HN 0.443 nan 8.240 nan 0.000 0.545 237 G N 1.302 110.094 108.800 -0.013 0.000 2.246 237 G HA2 -0.198 3.762 3.960 0.000 0.000 0.273 237 G HA3 -0.198 3.762 3.960 0.000 0.000 0.273 237 G C 0.496 175.391 174.900 -0.007 0.000 1.055 237 G CA 0.247 45.342 45.100 -0.009 0.000 0.851 237 G HN 0.583 nan 8.290 nan 0.000 0.500 238 I N -0.188 120.376 120.570 -0.010 0.000 4.181 238 I HA 0.074 4.244 4.170 0.000 0.000 0.331 238 I C 1.528 177.643 176.117 -0.002 0.000 1.312 238 I CA 1.190 62.487 61.300 -0.005 0.000 1.146 238 I CB -1.204 36.792 38.000 -0.007 0.000 1.074 238 I HN 0.330 nan 8.210 nan 0.000 0.402 239 T N 0.000 114.548 114.554 -0.009 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 239 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658