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 3gtc_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.465 177.584 -0.198 0.000 1.274 4 A CA 0.000 51.967 52.037 -0.116 0.000 0.836 4 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 5 P HA -0.013 nan 4.420 nan 0.000 0.266 5 P C 1.034 178.224 177.300 -0.184 0.000 1.186 5 P CA 0.002 62.944 63.100 -0.263 0.000 0.767 5 P CB 0.641 32.096 31.700 -0.409 0.000 0.820 6 Q N 2.845 122.576 119.800 -0.116 0.000 2.096 6 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 6 Q C 1.770 177.719 176.000 -0.085 0.000 0.982 6 Q CA 2.313 58.072 55.803 -0.073 0.000 0.850 6 Q CB -0.071 28.636 28.738 -0.051 0.000 0.901 6 Q HN 0.689 nan 8.270 nan 0.000 0.422 7 Q N -0.614 119.108 119.800 -0.129 0.000 2.224 7 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 7 Q C 1.983 177.887 176.000 -0.160 0.000 0.970 7 Q CA 1.353 57.076 55.803 -0.132 0.000 0.865 7 Q CB -0.234 28.418 28.738 -0.144 0.000 0.922 7 Q HN 0.469 nan 8.270 nan 0.000 0.445 8 I N 1.089 121.522 120.570 -0.227 0.000 2.277 8 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 8 I C 1.991 178.097 176.117 -0.017 0.000 1.094 8 I CA 0.638 61.829 61.300 -0.181 0.000 1.393 8 I CB -0.451 37.363 38.000 -0.310 0.000 1.078 8 I HN 0.280 nan 8.210 nan 0.000 0.417 9 N N 0.947 119.684 118.700 0.063 0.000 2.149 9 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 9 N C 1.479 177.041 175.510 0.088 0.000 1.019 9 N CA 1.825 54.983 53.050 0.180 0.000 0.857 9 N CB -0.387 38.178 38.487 0.130 0.000 0.997 9 N HN 0.393 nan 8.380 nan 0.000 0.426 10 D N 0.500 120.915 120.400 0.024 0.000 2.077 10 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 10 D C 1.923 178.240 176.300 0.029 0.000 0.986 10 D CA 0.571 54.588 54.000 0.029 0.000 0.829 10 D CB -0.175 40.623 40.800 -0.004 0.000 0.983 10 D HN 0.074 nan 8.370 nan 0.000 0.453 11 I N -0.132 120.425 120.570 -0.023 0.000 2.315 11 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 11 I C 2.061 178.144 176.117 -0.056 0.000 1.117 11 I CA 0.850 62.127 61.300 -0.038 0.000 1.404 11 I CB -0.191 37.774 38.000 -0.057 0.000 1.071 11 I HN -0.006 nan 8.210 nan 0.000 0.419 12 V N 0.114 119.962 119.914 -0.109 0.000 2.295 12 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 12 V C 2.517 178.559 176.094 -0.086 0.000 1.049 12 V CA 2.330 64.512 62.300 -0.196 0.000 1.024 12 V CB -1.149 30.294 31.823 -0.633 0.000 0.648 12 V HN 0.554 nan 8.190 nan 0.000 0.447 13 H N 0.726 119.756 119.070 -0.067 0.000 2.321 13 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 13 H C 2.441 177.743 175.328 -0.042 0.000 1.087 13 H CA 1.924 57.993 56.048 0.034 0.000 1.319 13 H CB -0.053 29.771 29.762 0.104 0.000 1.379 13 H HN 0.247 nan 8.280 nan 0.000 0.501 14 R N -0.937 119.557 120.500 -0.011 0.000 2.189 14 R HA -0.043 4.297 4.340 -0.000 0.000 0.223 14 R C 1.683 177.911 176.300 -0.120 0.000 1.092 14 R CA 1.522 57.578 56.100 -0.073 0.000 0.989 14 R CB 0.132 30.433 30.300 0.001 0.000 0.876 14 R HN 0.376 nan 8.270 nan 0.000 0.457 15 T N 0.528 115.008 114.554 -0.123 0.000 2.988 15 T HA 0.095 4.445 4.350 -0.000 0.000 0.240 15 T C 1.721 176.309 174.700 -0.186 0.000 1.014 15 T CA 0.369 62.402 62.100 -0.113 0.000 1.155 15 T CB 0.185 69.017 68.868 -0.059 0.000 0.872 15 T HN -0.024 nan 8.240 nan 0.000 0.440 16 I N 2.157 122.561 120.570 -0.277 0.000 2.500 16 I HA -0.025 4.145 4.170 -0.000 0.000 0.252 16 I C 2.514 178.261 176.117 -0.617 0.000 1.142 16 I CA 1.151 62.198 61.300 -0.421 0.000 1.451 16 I CB -1.883 35.794 38.000 -0.538 0.000 1.093 16 I HN 0.252 nan 8.210 nan 0.000 0.430 17 T N 2.821 116.967 114.554 -0.679 0.000 2.652 17 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 17 T C -0.248 174.205 174.700 -0.412 0.000 1.039 17 T CA 1.550 63.253 62.100 -0.662 0.000 1.153 17 T CB -1.523 66.950 68.868 -0.659 0.000 0.863 17 T HN 0.268 nan 8.240 nan 0.000 0.428 18 P HA -0.009 nan 4.420 nan 0.000 0.217 18 P C 1.778 178.960 177.300 -0.196 0.000 1.150 18 P CA 0.665 63.640 63.100 -0.208 0.000 0.832 18 P CB -0.235 31.372 31.700 -0.154 0.000 0.787 19 L N -0.173 120.918 121.223 -0.220 0.000 2.012 19 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 19 L C 2.431 179.139 176.870 -0.269 0.000 1.073 19 L CA 1.760 56.475 54.840 -0.209 0.000 0.748 19 L CB -1.382 40.560 42.059 -0.195 0.000 0.891 19 L HN -0.189 nan 8.230 nan 0.000 0.431 20 I N -0.418 119.958 120.570 -0.323 0.000 2.163 20 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 20 I C 2.449 178.443 176.117 -0.205 0.000 1.085 20 I CA 1.251 62.375 61.300 -0.295 0.000 1.347 20 I CB -0.450 37.356 38.000 -0.324 0.000 1.044 20 I HN 0.332 nan 8.210 nan 0.000 0.408 21 E N 0.519 120.610 120.200 -0.182 0.000 2.047 21 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 21 E C 2.154 178.692 176.600 -0.103 0.000 0.987 21 E CA 1.119 57.445 56.400 -0.123 0.000 0.799 21 E CB -0.441 29.194 29.700 -0.108 0.000 0.752 21 E HN 0.573 nan 8.360 nan 0.000 0.449 22 Q N 0.253 119.986 119.800 -0.111 0.000 2.112 22 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 22 Q C 1.947 177.905 176.000 -0.071 0.000 0.987 22 Q CA 1.331 57.086 55.803 -0.080 0.000 0.858 22 Q CB 0.074 28.767 28.738 -0.074 0.000 0.905 22 Q HN 0.182 nan 8.270 nan 0.000 0.420 23 Q N -0.215 119.520 119.800 -0.110 0.000 2.356 23 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 23 Q C -0.410 175.540 176.000 -0.082 0.000 0.901 23 Q CA 0.182 55.930 55.803 -0.092 0.000 0.938 23 Q CB 0.805 29.436 28.738 -0.178 0.000 1.081 23 Q HN 0.269 nan 8.270 nan 0.000 0.517 24 K N 0.851 121.194 120.400 -0.095 0.000 3.372 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.272 24 K C -0.734 175.827 176.600 -0.064 0.000 1.037 24 K CA 0.193 56.438 56.287 -0.069 0.000 0.777 24 K CB -1.956 30.520 32.500 -0.040 0.000 1.347 24 K HN 0.216 nan 8.250 nan 0.000 0.460 25 I N 1.041 121.550 120.570 -0.101 0.000 2.337 25 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 25 I C -1.008 175.111 176.117 0.002 0.000 1.046 25 I CA -2.316 58.948 61.300 -0.060 0.000 1.324 25 I CB 0.938 38.845 38.000 -0.154 0.000 1.409 25 I HN 0.039 nan 8.210 nan 0.000 0.494 26 P HA -0.086 nan 4.420 nan 0.000 0.215 26 P C 0.472 177.856 177.300 0.141 0.000 1.157 26 P CA 0.729 63.862 63.100 0.055 0.000 0.874 26 P CB 0.216 31.919 31.700 0.006 0.000 0.790 27 G N -1.631 107.311 108.800 0.236 0.000 2.659 27 G HA2 0.698 4.658 3.960 -0.000 0.000 0.296 27 G HA3 0.698 4.658 3.960 -0.000 0.000 0.296 27 G C -1.824 173.339 174.900 0.439 0.000 1.369 27 G CA -0.419 44.882 45.100 0.335 0.000 0.937 27 G HN 0.080 nan 8.290 nan 0.000 0.485 28 M N 1.137 121.030 119.600 0.489 0.000 2.373 28 M HA 0.663 5.143 4.480 -0.000 0.000 0.290 28 M C -1.510 175.077 176.300 0.478 0.000 1.143 28 M CA -0.504 55.064 55.300 0.447 0.000 0.949 28 M CB 2.063 34.865 32.600 0.338 0.000 1.756 28 M HN 0.997 nan 8.290 nan 0.000 0.494 29 A N 3.469 126.437 122.820 0.245 0.000 2.374 29 A HA 0.927 5.247 4.320 -0.000 0.000 0.317 29 A C -1.649 176.098 177.584 0.273 0.000 1.094 29 A CA -0.639 51.544 52.037 0.243 0.000 0.765 29 A CB 1.880 20.963 19.000 0.139 0.000 1.268 29 A HN 0.658 nan 8.150 nan 0.000 0.438 30 V N 0.765 120.911 119.914 0.387 0.000 2.733 30 V HA 0.720 4.839 4.120 -0.000 0.000 0.306 30 V C 0.030 176.388 176.094 0.439 0.000 1.084 30 V CA -0.282 62.264 62.300 0.411 0.000 0.905 30 V CB 1.718 33.842 31.823 0.501 0.000 1.010 30 V HN 1.406 nan 8.190 nan 0.000 0.424 31 A N 4.105 127.122 122.820 0.328 0.000 2.330 31 A HA 0.900 5.220 4.320 -0.000 0.000 0.327 31 A C -0.975 176.727 177.584 0.197 0.000 1.155 31 A CA -0.591 51.575 52.037 0.215 0.000 0.803 31 A CB 1.696 20.780 19.000 0.139 0.000 1.208 31 A HN 0.701 nan 8.150 nan 0.000 0.477 32 V N 3.599 123.641 119.914 0.213 0.000 2.409 32 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 32 V C -0.846 175.359 176.094 0.186 0.000 1.020 32 V CA -0.272 62.156 62.300 0.213 0.000 0.848 32 V CB 1.327 33.315 31.823 0.275 0.000 0.990 32 V HN 0.728 nan 8.190 nan 0.000 0.430 33 I N 6.011 126.649 120.570 0.114 0.000 2.304 33 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 33 I C -0.629 175.595 176.117 0.178 0.000 1.018 33 I CA -0.167 61.181 61.300 0.079 0.000 1.260 33 I CB 0.610 38.586 38.000 -0.039 0.000 1.390 33 I HN 0.576 nan 8.210 nan 0.000 0.475 34 Y N 5.497 125.879 120.300 0.136 0.000 2.331 34 Y HA 0.347 4.897 4.550 0.000 0.000 0.334 34 Y C 0.400 176.358 175.900 0.095 0.000 0.960 34 Y CA -0.829 57.340 58.100 0.114 0.000 1.130 34 Y CB 1.022 39.565 38.460 0.137 0.000 1.164 34 Y HN 0.683 nan 8.280 nan 0.000 0.458 35 Q N 4.518 124.064 119.800 -0.424 0.000 2.457 35 Q HA -0.276 4.064 4.340 -0.000 0.000 0.283 35 Q C 1.087 177.003 176.000 -0.139 0.000 1.234 35 Q CA 1.228 56.840 55.803 -0.317 0.000 0.877 35 Q CB -1.538 26.987 28.738 -0.355 0.000 1.250 35 Q HN 1.371 nan 8.270 nan 0.000 0.481 36 G N -0.781 107.951 108.800 -0.114 0.000 2.225 36 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 36 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 36 G C 0.049 174.893 174.900 -0.093 0.000 0.988 36 G CA 0.549 45.585 45.100 -0.106 0.000 0.625 36 G HN 0.272 nan 8.290 nan 0.000 0.527 37 K N 1.851 122.214 120.400 -0.062 0.000 2.159 37 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 37 K C -2.447 173.971 176.600 -0.303 0.000 0.975 37 K CA -1.981 54.207 56.287 -0.165 0.000 0.865 37 K CB 2.516 34.930 32.500 -0.143 0.000 1.087 37 K HN 0.087 nan 8.250 nan 0.000 0.446 38 P HA 0.167 nan 4.420 nan 0.000 0.282 38 P C -1.439 175.263 177.300 -0.996 0.000 1.249 38 P CA -0.361 62.395 63.100 -0.574 0.000 0.806 38 P CB 0.599 31.966 31.700 -0.556 0.000 0.984 39 Y N 0.831 120.874 120.300 -0.428 0.000 2.386 39 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 39 Y C -0.142 175.496 175.900 -0.437 0.000 1.002 39 Y CA -0.559 57.319 58.100 -0.370 0.000 1.068 39 Y CB 1.654 40.055 38.460 -0.099 0.000 1.203 39 Y HN 0.275 nan 8.280 nan 0.000 0.443 40 Y N 2.540 122.722 120.300 -0.196 0.000 2.457 40 Y HA 0.732 5.282 4.550 -0.000 0.000 0.333 40 Y C -0.857 174.686 175.900 -0.595 0.000 1.119 40 Y CA -1.392 56.608 58.100 -0.168 0.000 1.143 40 Y CB 1.352 39.746 38.460 -0.110 0.000 1.230 40 Y HN 0.374 nan 8.280 nan 0.000 0.469 41 F N -0.316 119.675 119.950 0.068 0.000 2.591 41 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 41 F C -0.441 175.082 175.800 -0.462 0.000 1.098 41 F CA -1.019 56.797 58.000 -0.308 0.000 0.937 41 F CB 2.385 41.161 39.000 -0.373 0.000 1.250 41 F HN 0.411 nan 8.300 nan 0.000 0.447 42 T N -1.702 112.492 114.554 -0.600 0.000 2.900 42 T HA 0.692 5.042 4.350 -0.000 0.000 0.303 42 T C -1.722 172.638 174.700 -0.567 0.000 1.142 42 T CA -0.802 61.093 62.100 -0.340 0.000 1.007 42 T CB 1.988 70.814 68.868 -0.069 0.000 1.156 42 T HN 0.588 nan 8.240 nan 0.000 0.490 43 W N 0.215 121.601 121.300 0.144 0.000 3.217 43 W HA 0.540 5.200 4.660 -0.000 0.000 0.323 43 W C 0.739 177.273 176.519 0.026 0.000 1.216 43 W CA -0.042 57.345 57.345 0.070 0.000 1.194 43 W CB 1.664 31.160 29.460 0.060 0.000 1.397 43 W HN 1.423 nan 8.180 nan 0.000 0.537 44 G N 1.171 110.035 108.800 0.106 0.000 2.645 44 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.239 44 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.239 44 G C -1.672 173.121 174.900 -0.177 0.000 1.331 44 G CA -0.560 44.464 45.100 -0.126 0.000 0.890 44 G HN 0.515 nan 8.290 nan 0.000 0.572 45 Y N 0.233 120.627 120.300 0.156 0.000 2.377 45 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 45 Y C 1.466 177.475 175.900 0.182 0.000 1.011 45 Y CA -0.244 57.940 58.100 0.141 0.000 1.093 45 Y CB 1.907 40.423 38.460 0.093 0.000 1.201 45 Y HN 0.844 nan 8.280 nan 0.000 0.455 46 A N 1.131 124.152 122.820 0.334 0.000 1.930 46 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 46 A C 0.337 178.114 177.584 0.322 0.000 1.175 46 A CA 1.569 53.746 52.037 0.233 0.000 0.627 46 A CB -0.071 19.004 19.000 0.124 0.000 0.815 46 A HN 0.684 nan 8.150 nan 0.000 0.443 47 D N -1.600 118.993 120.400 0.322 0.000 2.696 47 D HA 0.485 5.125 4.640 -0.000 0.000 0.251 47 D C 0.681 177.069 176.300 0.147 0.000 1.188 47 D CA -0.492 53.705 54.000 0.328 0.000 0.876 47 D CB 1.121 42.089 40.800 0.279 0.000 1.334 47 D HN 0.121 nan 8.370 nan 0.000 0.540 48 I N 2.280 122.921 120.570 0.117 0.000 2.235 48 I HA -0.125 4.045 4.170 -0.000 0.000 0.241 48 I C 2.460 178.462 176.117 -0.193 0.000 1.085 48 I CA 0.776 62.005 61.300 -0.120 0.000 1.378 48 I CB -0.204 37.638 38.000 -0.264 0.000 1.076 48 I HN 0.463 nan 8.210 nan 0.000 0.415 49 A N 1.316 124.067 122.820 -0.114 0.000 1.903 49 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 49 A C 2.047 179.548 177.584 -0.137 0.000 1.191 49 A CA 2.017 53.979 52.037 -0.125 0.000 0.638 49 A CB -0.521 18.407 19.000 -0.120 0.000 0.823 49 A HN 0.425 nan 8.150 nan 0.000 0.451 50 K N -0.902 119.425 120.400 -0.120 0.000 2.437 50 K HA 0.204 4.524 4.320 -0.000 0.000 0.205 50 K C -0.402 176.092 176.600 -0.176 0.000 1.026 50 K CA -0.127 56.096 56.287 -0.106 0.000 1.153 50 K CB 0.308 32.789 32.500 -0.033 0.000 0.863 50 K HN 0.395 nan 8.250 nan 0.000 0.502 51 K N 1.795 121.964 120.400 -0.386 0.000 3.311 51 K HA -0.205 4.115 4.320 -0.000 0.000 0.270 51 K C -0.620 175.813 176.600 -0.279 0.000 0.927 51 K CA 0.485 56.312 56.287 -0.767 0.000 0.706 51 K CB -0.866 31.293 32.500 -0.568 0.000 1.418 51 K HN 0.253 nan 8.250 nan 0.000 0.459 52 Q N 0.816 120.578 119.800 -0.063 0.000 2.307 52 Q HA 0.160 4.500 4.340 -0.000 0.000 0.259 52 Q C -2.162 174.039 176.000 0.334 0.000 0.998 52 Q CA -1.809 54.074 55.803 0.133 0.000 0.923 52 Q CB 0.996 29.811 28.738 0.128 0.000 1.196 52 Q HN 0.189 nan 8.270 nan 0.000 0.416 53 P HA 0.017 nan 4.420 nan 0.000 0.271 53 P C -0.118 177.303 177.300 0.202 0.000 1.216 53 P CA -0.230 63.044 63.100 0.290 0.000 0.776 53 P CB 0.814 32.621 31.700 0.178 0.000 0.881 54 V N 3.884 123.916 119.914 0.196 0.000 2.458 54 V HA 0.053 4.173 4.120 -0.000 0.000 0.287 54 V C 1.400 177.580 176.094 0.143 0.000 1.009 54 V CA 0.835 63.256 62.300 0.203 0.000 1.091 54 V CB -0.280 31.728 31.823 0.309 0.000 0.960 54 V HN 0.798 nan 8.190 nan 0.000 0.476 55 T N 2.149 116.772 114.554 0.115 0.000 2.937 55 T HA 0.339 4.689 4.350 -0.000 0.000 0.283 55 T C 0.563 175.298 174.700 0.059 0.000 1.012 55 T CA -0.695 61.438 62.100 0.054 0.000 0.997 55 T CB 1.447 70.324 68.868 0.016 0.000 1.136 55 T HN 0.520 nan 8.240 nan 0.000 0.551 56 Q N -0.176 119.605 119.800 -0.032 0.000 2.482 56 Q HA 0.057 4.397 4.340 -0.000 0.000 0.209 56 Q C 1.139 177.078 176.000 -0.102 0.000 0.961 56 Q CA 0.451 56.198 55.803 -0.094 0.000 0.945 56 Q CB 0.119 28.690 28.738 -0.279 0.000 1.012 56 Q HN 0.523 nan 8.270 nan 0.000 0.515 57 Q N -0.311 119.439 119.800 -0.082 0.000 2.194 57 Q HA 0.116 4.456 4.340 -0.000 0.000 0.214 57 Q C -0.141 175.832 176.000 -0.044 0.000 0.838 57 Q CA 0.217 55.934 55.803 -0.144 0.000 0.972 57 Q CB 1.154 29.770 28.738 -0.203 0.000 1.131 57 Q HN 0.152 nan 8.270 nan 0.000 0.498 58 T N 1.837 116.421 114.554 0.050 0.000 2.851 58 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 58 T C 0.064 174.807 174.700 0.072 0.000 0.977 58 T CA -0.243 61.877 62.100 0.033 0.000 1.126 58 T CB 0.645 69.516 68.868 0.005 0.000 0.916 58 T HN -0.021 nan 8.240 nan 0.000 0.529 59 L N 4.263 125.487 121.223 0.002 0.000 2.276 59 L HA 0.467 4.807 4.340 -0.000 0.000 0.286 59 L C -0.400 176.460 176.870 -0.017 0.000 1.061 59 L CA 0.025 54.892 54.840 0.046 0.000 0.807 59 L CB 0.075 42.102 42.059 -0.053 0.000 1.177 59 L HN 0.530 nan 8.230 nan 0.000 0.429 60 F N 0.841 120.827 119.950 0.060 0.000 2.470 60 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 60 F C 0.641 176.199 175.800 -0.404 0.000 1.072 60 F CA -0.927 57.043 58.000 -0.050 0.000 0.989 60 F CB 1.076 40.203 39.000 0.211 0.000 1.193 60 F HN 0.400 nan 8.300 nan 0.000 0.481 61 E N 2.536 122.174 120.200 -0.935 0.000 2.257 61 E HA 0.154 4.503 4.350 -0.000 0.000 0.278 61 E C 0.495 177.018 176.600 -0.128 0.000 1.049 61 E CA -0.056 56.026 56.400 -0.531 0.000 0.876 61 E CB 0.814 30.136 29.700 -0.631 0.000 1.035 61 E HN 0.614 nan 8.360 nan 0.000 0.419 62 L N 2.929 124.154 121.223 0.002 0.000 2.395 62 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 62 L C 1.505 178.471 176.870 0.161 0.000 1.130 62 L CA 0.532 55.441 54.840 0.115 0.000 0.826 62 L CB -0.873 41.253 42.059 0.113 0.000 0.941 62 L HN 0.920 nan 8.230 nan 0.000 0.451 63 G N 0.457 109.352 108.800 0.159 0.000 2.622 63 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.307 63 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.307 63 G C 0.887 175.934 174.900 0.244 0.000 1.226 63 G CA 0.504 45.733 45.100 0.215 0.000 0.997 63 G HN 0.234 nan 8.290 nan 0.000 0.551 64 S N 0.008 115.852 115.700 0.240 0.000 2.555 64 S HA 0.109 4.579 4.470 -0.000 0.000 0.230 64 S C 2.332 177.063 174.600 0.219 0.000 0.978 64 S CA 1.147 59.507 58.200 0.266 0.000 0.934 64 S CB 0.036 63.429 63.200 0.322 0.000 0.766 64 S HN 0.667 nan 8.310 nan 0.000 0.533 65 V N 1.719 121.747 119.914 0.190 0.000 2.720 65 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 65 V C 2.141 178.345 176.094 0.183 0.000 1.082 65 V CA 1.405 63.795 62.300 0.150 0.000 1.101 65 V CB -0.839 31.094 31.823 0.183 0.000 0.693 65 V HN 0.451 nan 8.190 nan 0.000 0.479 66 S N -0.149 115.687 115.700 0.227 0.000 2.420 66 S HA -0.275 4.195 4.470 -0.000 0.000 0.237 66 S C 1.917 176.673 174.600 0.261 0.000 1.023 66 S CA 1.466 59.829 58.200 0.271 0.000 0.991 66 S CB -0.309 62.986 63.200 0.159 0.000 0.792 66 S HN 0.645 nan 8.310 nan 0.000 0.488 67 K N 0.771 121.278 120.400 0.179 0.000 2.211 67 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 67 K C 2.495 179.126 176.600 0.051 0.000 1.047 67 K CA 1.602 57.975 56.287 0.145 0.000 0.935 67 K CB -0.488 32.117 32.500 0.175 0.000 0.728 67 K HN 0.650 nan 8.250 nan 0.000 0.452 68 T N -1.151 113.332 114.554 -0.117 0.000 2.821 68 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 68 T C 1.769 176.469 174.700 -0.000 0.000 1.046 68 T CA 0.808 62.665 62.100 -0.405 0.000 1.139 68 T CB -0.400 67.806 68.868 -1.104 0.000 0.871 68 T HN 0.026 nan 8.240 nan 0.000 0.454 69 F N 2.245 122.229 119.950 0.057 0.000 2.146 69 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 69 F C 3.031 178.884 175.800 0.089 0.000 1.096 69 F CA 1.455 59.447 58.000 -0.014 0.000 1.275 69 F CB -1.170 37.710 39.000 -0.200 0.000 1.008 69 F HN 0.144 nan 8.300 nan 0.000 0.480 70 T N -0.540 114.205 114.554 0.319 0.000 2.746 70 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 70 T C 2.372 177.261 174.700 0.316 0.000 1.039 70 T CA 1.383 63.684 62.100 0.334 0.000 1.142 70 T CB -1.056 68.014 68.868 0.337 0.000 0.866 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 G N 1.093 110.049 108.800 0.259 0.000 2.421 71 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 71 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 71 G C 1.705 176.768 174.900 0.272 0.000 1.171 71 G CA 0.898 46.147 45.100 0.249 0.000 0.775 71 G HN 0.434 nan 8.290 nan 0.000 0.543 72 V N 0.616 120.699 119.914 0.282 0.000 2.358 72 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 72 V C 2.694 178.909 176.094 0.201 0.000 1.047 72 V CA 1.554 64.028 62.300 0.291 0.000 1.035 72 V CB -0.432 31.668 31.823 0.461 0.000 0.658 72 V HN 0.333 nan 8.190 nan 0.000 0.452 73 L N 1.322 122.638 121.223 0.154 0.000 2.042 73 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 73 L C 2.344 179.227 176.870 0.021 0.000 1.076 73 L CA 2.444 57.294 54.840 0.017 0.000 0.749 73 L CB -1.265 40.721 42.059 -0.121 0.000 0.893 73 L HN 0.287 nan 8.230 nan 0.000 0.432 74 G N -1.283 107.587 108.800 0.118 0.000 2.421 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 74 G C 1.529 176.536 174.900 0.177 0.000 1.171 74 G CA 0.590 45.782 45.100 0.152 0.000 0.775 74 G HN 0.589 nan 8.290 nan 0.000 0.543 75 G N 0.638 109.555 108.800 0.195 0.000 2.418 75 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 75 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 75 G C 1.447 176.404 174.900 0.096 0.000 1.158 75 G CA 1.393 46.586 45.100 0.155 0.000 0.771 75 G HN 0.518 nan 8.290 nan 0.000 0.545 76 D N 0.574 121.018 120.400 0.073 0.000 2.117 76 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 76 D C 2.629 178.932 176.300 0.005 0.000 0.987 76 D CA 1.490 55.510 54.000 0.032 0.000 0.829 76 D CB -0.266 40.544 40.800 0.016 0.000 0.961 76 D HN 0.248 nan 8.370 nan 0.000 0.460 77 A N -0.089 122.722 122.820 -0.014 0.000 1.930 77 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 77 A C 2.309 179.886 177.584 -0.011 0.000 1.175 77 A CA 0.986 52.996 52.037 -0.044 0.000 0.627 77 A CB -0.698 18.237 19.000 -0.108 0.000 0.815 77 A HN 0.387 nan 8.150 nan 0.000 0.443 78 I N -0.161 120.426 120.570 0.028 0.000 2.179 78 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 78 I C 2.954 179.095 176.117 0.041 0.000 1.088 78 I CA 1.124 62.455 61.300 0.051 0.000 1.357 78 I CB -0.347 37.706 38.000 0.089 0.000 1.051 78 I HN 0.327 nan 8.210 nan 0.000 0.409 79 A N 0.691 123.535 122.820 0.039 0.000 1.978 79 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 79 A C 2.334 179.927 177.584 0.015 0.000 1.170 79 A CA 1.470 53.524 52.037 0.028 0.000 0.636 79 A CB -0.604 18.412 19.000 0.028 0.000 0.810 79 A HN 0.338 nan 8.150 nan 0.000 0.448 80 R N -1.472 119.032 120.500 0.006 0.000 2.280 80 R HA 0.086 4.426 4.340 -0.000 0.000 0.207 80 R C 1.374 177.676 176.300 0.004 0.000 1.043 80 R CA 0.576 56.675 56.100 -0.003 0.000 1.006 80 R CB -0.267 30.023 30.300 -0.018 0.000 0.885 80 R HN 0.734 nan 8.270 nan 0.000 0.467 81 G N 0.760 109.568 108.800 0.014 0.000 2.143 81 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 81 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 81 G C 0.502 175.418 174.900 0.028 0.000 0.991 81 G CA 0.602 45.716 45.100 0.024 0.000 0.689 81 G HN 0.448 nan 8.290 nan 0.000 0.522 82 E N -0.629 119.580 120.200 0.014 0.000 2.122 82 E HA 0.255 4.605 4.350 -0.000 0.000 0.190 82 E C 1.547 178.169 176.600 0.037 0.000 0.977 82 E CA 1.118 57.525 56.400 0.012 0.000 0.820 82 E CB 0.176 29.856 29.700 -0.034 0.000 0.770 82 E HN 0.895 nan 8.360 nan 0.000 0.462 83 I N -2.361 118.218 120.570 0.015 0.000 3.042 83 I HA 0.504 4.674 4.170 -0.000 0.000 0.310 83 I C -1.281 174.892 176.117 0.094 0.000 1.117 83 I CA -1.236 60.091 61.300 0.044 0.000 1.003 83 I CB 2.249 40.152 38.000 -0.162 0.000 1.228 83 I HN -0.340 nan 8.210 nan 0.000 0.443 84 K N 3.059 123.550 120.400 0.151 0.000 2.371 84 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 84 K C 0.077 176.765 176.600 0.146 0.000 0.934 84 K CA -0.759 55.606 56.287 0.129 0.000 0.798 84 K CB 2.875 35.444 32.500 0.116 0.000 1.204 84 K HN 0.610 nan 8.250 nan 0.000 0.427 85 L N 1.034 122.324 121.223 0.111 0.000 2.275 85 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 85 L C 1.913 178.818 176.870 0.058 0.000 1.119 85 L CA 1.237 56.123 54.840 0.077 0.000 0.790 85 L CB -0.279 41.774 42.059 -0.010 0.000 0.919 85 L HN 0.722 nan 8.230 nan 0.000 0.443 86 S N -2.632 113.110 115.700 0.069 0.000 2.561 86 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 86 S C 0.575 175.232 174.600 0.095 0.000 0.977 86 S CA -0.265 57.971 58.200 0.061 0.000 0.926 86 S CB -0.384 62.849 63.200 0.054 0.000 0.769 86 S HN 0.224 nan 8.310 nan 0.000 0.533 87 D N 4.319 124.804 120.400 0.141 0.000 2.414 87 D HA 0.271 4.910 4.640 -0.000 0.000 0.242 87 D C -2.400 174.005 176.300 0.176 0.000 1.129 87 D CA -1.484 52.614 54.000 0.163 0.000 0.885 87 D CB 0.734 41.707 40.800 0.287 0.000 1.198 87 D HN 0.206 nan 8.370 nan 0.000 0.437 88 P HA 0.025 nan 4.420 nan 0.000 0.271 88 P C 0.664 178.072 177.300 0.181 0.000 1.218 88 P CA -0.192 63.002 63.100 0.157 0.000 0.780 88 P CB 0.608 32.373 31.700 0.108 0.000 0.901 89 T N 0.800 115.496 114.554 0.236 0.000 2.759 89 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 89 T C 1.602 176.379 174.700 0.129 0.000 1.042 89 T CA 2.002 64.236 62.100 0.223 0.000 1.140 89 T CB -0.876 68.120 68.868 0.213 0.000 0.864 89 T HN 0.491 nan 8.240 nan 0.000 0.455 90 T N 1.278 115.872 114.554 0.066 0.000 3.007 90 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 90 T C 1.845 176.519 174.700 -0.044 0.000 1.107 90 T CA 0.874 62.971 62.100 -0.005 0.000 1.118 90 T CB -0.132 68.735 68.868 -0.001 0.000 0.889 90 T HN 0.447 nan 8.240 nan 0.000 0.506 91 K N 0.217 120.538 120.400 -0.131 0.000 2.147 91 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 91 K C 1.171 177.470 176.600 -0.501 0.000 1.049 91 K CA 1.448 57.510 56.287 -0.374 0.000 0.936 91 K CB -0.087 32.052 32.500 -0.602 0.000 0.722 91 K HN 0.471 nan 8.250 nan 0.000 0.446 92 Y N -2.751 117.579 120.300 0.049 0.000 2.458 92 Y HA 0.110 4.660 4.550 -0.000 0.000 0.254 92 Y C 0.229 176.178 175.900 0.082 0.000 1.120 92 Y CA -0.707 57.410 58.100 0.029 0.000 1.282 92 Y CB 0.659 39.111 38.460 -0.013 0.000 1.109 92 Y HN 0.111 nan 8.280 nan 0.000 0.526 93 W N 2.525 123.806 121.300 -0.031 0.000 2.237 93 W HA 0.406 5.066 4.660 -0.000 0.000 0.289 93 W C -2.637 173.813 176.519 -0.114 0.000 0.988 93 W CA -3.694 53.596 57.345 -0.091 0.000 1.671 93 W CB 0.937 30.293 29.460 -0.173 0.000 1.746 93 W HN -0.100 nan 8.180 nan 0.000 0.380 94 P HA -0.175 nan 4.420 nan 0.000 0.221 94 P C 1.002 178.269 177.300 -0.054 0.000 1.145 94 P CA 1.721 64.832 63.100 0.019 0.000 0.795 94 P CB 0.522 32.240 31.700 0.031 0.000 0.775 95 E N -1.138 119.023 120.200 -0.066 0.000 2.427 95 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 95 E C 0.475 176.819 176.600 -0.426 0.000 1.028 95 E CA 0.195 56.489 56.400 -0.175 0.000 0.864 95 E CB -0.662 29.011 29.700 -0.046 0.000 0.813 95 E HN 0.123 nan 8.360 nan 0.000 0.514 96 L N 1.704 122.525 121.223 -0.669 0.000 2.395 96 L HA 0.089 4.428 4.340 -0.000 0.000 0.268 96 L C 0.803 177.460 176.870 -0.354 0.000 1.223 96 L CA 0.469 54.851 54.840 -0.763 0.000 1.093 96 L CB -0.288 41.084 42.059 -1.145 0.000 1.349 96 L HN 0.063 nan 8.230 nan 0.000 0.427 97 T N -0.945 113.493 114.554 -0.193 0.000 3.023 97 T HA 0.389 4.739 4.350 -0.000 0.000 0.253 97 T C 0.877 175.598 174.700 0.035 0.000 1.038 97 T CA 0.219 62.285 62.100 -0.056 0.000 0.962 97 T CB 0.131 68.969 68.868 -0.050 0.000 1.018 97 T HN 0.451 nan 8.240 nan 0.000 0.521 98 A N 2.714 125.589 122.820 0.091 0.000 2.483 98 A HA 0.343 4.662 4.320 -0.000 0.000 0.238 98 A C 1.665 179.365 177.584 0.194 0.000 1.070 98 A CA -0.182 51.947 52.037 0.155 0.000 0.770 98 A CB 0.332 19.461 19.000 0.215 0.000 1.008 98 A HN 0.597 nan 8.150 nan 0.000 0.497 99 K N 1.367 121.823 120.400 0.093 0.000 2.209 99 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 99 K C 1.414 178.037 176.600 0.039 0.000 1.048 99 K CA 1.538 57.860 56.287 0.058 0.000 0.940 99 K CB -0.122 32.385 32.500 0.012 0.000 0.729 99 K HN 0.819 nan 8.250 nan 0.000 0.451 100 Q N 0.493 120.279 119.800 -0.023 0.000 2.364 100 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 100 Q C 0.997 176.898 176.000 -0.165 0.000 0.970 100 Q CA 1.107 56.807 55.803 -0.172 0.000 0.888 100 Q CB -0.477 28.031 28.738 -0.384 0.000 0.951 100 Q HN 0.581 nan 8.270 nan 0.000 0.469 101 W N 1.779 123.133 121.300 0.090 0.000 2.905 101 W HA 0.130 4.789 4.660 -0.000 0.000 0.251 101 W C 0.018 176.590 176.519 0.088 0.000 1.305 101 W CA -0.453 56.961 57.345 0.115 0.000 1.465 101 W CB -0.004 29.495 29.460 0.065 0.000 1.122 101 W HN 0.073 nan 8.180 nan 0.000 0.659 102 N N 0.432 119.263 118.700 0.219 0.000 2.440 102 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 102 N C 1.034 176.628 175.510 0.141 0.000 1.239 102 N CA 1.796 54.939 53.050 0.155 0.000 0.909 102 N CB 0.466 39.011 38.487 0.097 0.000 1.066 102 N HN 0.175 nan 8.380 nan 0.000 0.474 103 G N 1.989 110.891 108.800 0.169 0.000 2.176 103 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 103 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 103 G C 0.148 175.208 174.900 0.267 0.000 0.979 103 G CA -0.366 44.847 45.100 0.188 0.000 0.641 103 G HN 0.538 nan 8.290 nan 0.000 0.530 104 I N 2.955 123.698 120.570 0.288 0.000 2.379 104 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 104 I C 1.249 177.648 176.117 0.468 0.000 1.063 104 I CA 0.345 61.884 61.300 0.398 0.000 1.351 104 I CB 0.806 39.016 38.000 0.349 0.000 1.410 104 I HN 0.314 nan 8.210 nan 0.000 0.505 105 T N 3.072 117.962 114.554 0.559 0.000 2.936 105 T HA 0.448 4.798 4.350 -0.000 0.000 0.282 105 T C 1.229 176.068 174.700 0.232 0.000 1.003 105 T CA -0.900 61.364 62.100 0.273 0.000 1.005 105 T CB 1.610 70.521 68.868 0.072 0.000 1.097 105 T HN 0.413 nan 8.240 nan 0.000 0.532 106 L N 0.294 121.642 121.223 0.208 0.000 2.079 106 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 106 L C 2.550 179.446 176.870 0.044 0.000 1.081 106 L CA 0.947 55.932 54.840 0.242 0.000 0.752 106 L CB -0.780 41.476 42.059 0.327 0.000 0.896 106 L HN 0.604 nan 8.230 nan 0.000 0.433 107 L N -0.243 120.941 121.223 -0.066 0.000 2.013 107 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 107 L C 2.397 179.208 176.870 -0.098 0.000 1.073 107 L CA 2.001 56.723 54.840 -0.197 0.000 0.753 107 L CB -0.657 41.285 42.059 -0.196 0.000 0.890 107 L HN 0.235 nan 8.230 nan 0.000 0.432 108 H N -1.098 118.031 119.070 0.098 0.000 2.319 108 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 108 H C 2.233 177.558 175.328 -0.004 0.000 1.092 108 H CA 1.830 57.930 56.048 0.086 0.000 1.302 108 H CB -0.199 29.640 29.762 0.128 0.000 1.373 108 H HN 0.320 nan 8.280 nan 0.000 0.497 109 L N 0.057 121.366 121.223 0.142 0.000 2.017 109 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 109 L C 2.827 179.624 176.870 -0.121 0.000 1.073 109 L CA 0.896 55.785 54.840 0.082 0.000 0.745 109 L CB -0.528 41.647 42.059 0.193 0.000 0.894 109 L HN 0.351 nan 8.230 nan 0.000 0.432 110 A N -0.205 122.376 122.820 -0.398 0.000 2.015 110 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 110 A C 2.092 179.254 177.584 -0.703 0.000 1.163 110 A CA 1.995 53.549 52.037 -0.805 0.000 0.646 110 A CB -0.649 17.433 19.000 -1.530 0.000 0.806 110 A HN 0.523 nan 8.150 nan 0.000 0.448 111 T N -6.300 107.945 114.554 -0.514 0.000 3.129 111 T HA 0.329 4.679 4.350 -0.000 0.000 0.267 111 T C 0.165 174.627 174.700 -0.397 0.000 1.018 111 T CA 0.168 61.986 62.100 -0.471 0.000 0.903 111 T CB -0.535 68.337 68.868 0.006 0.000 1.067 111 T HN 0.671 nan 8.240 nan 0.000 0.549 112 Y N 0.954 121.228 120.300 -0.044 0.000 4.032 112 Y HA -0.249 4.301 4.550 -0.000 0.000 0.230 112 Y C 1.128 176.982 175.900 -0.077 0.000 1.202 112 Y CA 0.479 58.553 58.100 -0.044 0.000 1.878 112 Y CB -3.175 35.269 38.460 -0.028 0.000 1.586 112 Y HN 0.608 nan 8.280 nan 0.000 0.673 113 T N -4.530 110.017 114.554 -0.012 0.000 3.228 113 T HA 0.704 5.053 4.350 -0.000 0.000 0.278 113 T C 1.410 176.085 174.700 -0.042 0.000 1.014 113 T CA 0.148 62.166 62.100 -0.136 0.000 0.904 113 T CB 0.578 69.134 68.868 -0.519 0.000 1.110 113 T HN 0.492 nan 8.240 nan 0.000 0.541 114 A N 1.401 124.247 122.820 0.044 0.000 2.067 114 A HA 0.554 4.874 4.320 -0.000 0.000 0.219 114 A C 1.902 179.542 177.584 0.093 0.000 1.158 114 A CA 0.741 52.783 52.037 0.010 0.000 0.661 114 A CB -0.830 18.165 19.000 -0.009 0.000 0.801 114 A HN 1.552 nan 8.150 nan 0.000 0.452 115 G N -3.104 105.830 108.800 0.224 0.000 2.247 115 G HA2 0.414 4.374 3.960 -0.000 0.000 0.111 115 G HA3 0.414 4.374 3.960 -0.000 0.000 0.111 115 G C 0.974 176.221 174.900 0.578 0.000 1.045 115 G CA 0.331 45.671 45.100 0.400 0.000 0.715 115 G HN 2.001 nan 8.290 nan 0.000 0.485 116 G N -0.879 108.275 108.800 0.591 0.000 2.167 116 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.194 116 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.194 116 G C 0.432 175.623 174.900 0.485 0.000 1.027 116 G CA -0.016 45.404 45.100 0.532 0.000 0.717 116 G HN 1.281 nan 8.290 nan 0.000 0.501 117 L N 1.689 123.046 121.223 0.223 0.000 2.514 117 L HA 0.239 4.579 4.340 -0.000 0.000 0.280 117 L C -0.888 176.048 176.870 0.110 0.000 1.223 117 L CA -1.190 53.565 54.840 -0.141 0.000 0.864 117 L CB 0.369 42.236 42.059 -0.321 0.000 1.118 117 L HN 0.103 nan 8.230 nan 0.000 0.494 118 P HA -0.026 nan 4.420 nan 0.000 0.274 118 P C 0.530 177.916 177.300 0.144 0.000 1.231 118 P CA -0.527 62.687 63.100 0.189 0.000 0.790 118 P CB 1.038 32.884 31.700 0.243 0.000 0.951 119 L N 1.065 122.361 121.223 0.123 0.000 1.997 119 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 119 L C 0.892 177.811 176.870 0.082 0.000 1.074 119 L CA 2.106 57.002 54.840 0.095 0.000 0.763 119 L CB -0.686 41.437 42.059 0.106 0.000 0.890 119 L HN 0.383 nan 8.230 nan 0.000 0.434 120 Q N -0.567 119.279 119.800 0.076 0.000 2.345 120 Q HA 0.381 4.721 4.340 -0.000 0.000 0.268 120 Q C -0.795 175.211 176.000 0.011 0.000 1.054 120 Q CA -0.863 54.968 55.803 0.047 0.000 0.835 120 Q CB 1.991 30.738 28.738 0.015 0.000 1.339 120 Q HN -0.059 nan 8.270 nan 0.000 0.447 121 V N 3.745 123.630 119.914 -0.047 0.000 2.521 121 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 121 V C -1.931 173.993 176.094 -0.283 0.000 1.034 121 V CA -1.057 61.058 62.300 -0.309 0.000 1.045 121 V CB 0.284 31.944 31.823 -0.273 0.000 0.974 121 V HN 0.597 nan 8.190 nan 0.000 0.480 122 P HA 0.013 nan 4.420 nan 0.000 0.265 122 P C 0.572 177.778 177.300 -0.157 0.000 1.187 122 P CA 0.053 63.029 63.100 -0.207 0.000 0.766 122 P CB 0.523 32.105 31.700 -0.197 0.000 0.820 123 D N 1.597 121.950 120.400 -0.077 0.000 2.218 123 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 123 D C 1.101 177.376 176.300 -0.042 0.000 0.976 123 D CA 1.475 55.449 54.000 -0.044 0.000 0.853 123 D CB 0.070 40.859 40.800 -0.017 0.000 0.939 123 D HN 0.357 nan 8.370 nan 0.000 0.481 124 E N -0.712 119.459 120.200 -0.048 0.000 2.285 124 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 124 E C 0.220 176.795 176.600 -0.042 0.000 0.997 124 E CA 0.091 56.472 56.400 -0.031 0.000 0.845 124 E CB 0.316 30.006 29.700 -0.017 0.000 0.782 124 E HN 0.081 nan 8.360 nan 0.000 0.491 125 V N 2.041 121.899 119.914 -0.093 0.000 2.415 125 V HA 0.039 4.159 4.120 -0.000 0.000 0.267 125 V C 0.808 176.860 176.094 -0.069 0.000 1.042 125 V CA 0.560 62.797 62.300 -0.104 0.000 1.000 125 V CB 0.900 32.563 31.823 -0.266 0.000 1.015 125 V HN 0.173 nan 8.190 nan 0.000 0.478 126 K N 2.252 122.639 120.400 -0.022 0.000 2.494 126 K HA 0.170 4.489 4.320 -0.000 0.000 0.201 126 K C 1.014 177.618 176.600 0.007 0.000 1.338 126 K CA 0.299 56.581 56.287 -0.009 0.000 0.935 126 K CB 0.422 32.922 32.500 -0.001 0.000 1.514 126 K HN 0.670 nan 8.250 nan 0.000 0.490 127 S N 0.330 116.044 115.700 0.023 0.000 2.655 127 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 127 S C 1.120 175.757 174.600 0.062 0.000 1.240 127 S CA -0.483 57.737 58.200 0.034 0.000 0.986 127 S CB 1.563 64.786 63.200 0.038 0.000 0.985 127 S HN 0.057 nan 8.310 nan 0.000 0.562 128 S N 0.890 116.626 115.700 0.059 0.000 2.368 128 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 128 S C 2.127 176.833 174.600 0.177 0.000 1.030 128 S CA 1.456 59.713 58.200 0.094 0.000 0.999 128 S CB -0.798 62.433 63.200 0.052 0.000 0.844 128 S HN 0.787 nan 8.310 nan 0.000 0.459 129 S N 1.305 117.084 115.700 0.133 0.000 2.356 129 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 129 S C 1.501 176.191 174.600 0.150 0.000 1.032 129 S CA 1.430 59.712 58.200 0.137 0.000 1.005 129 S CB -0.584 62.671 63.200 0.091 0.000 0.867 129 S HN 0.401 nan 8.310 nan 0.000 0.449 130 D N 0.956 121.431 120.400 0.125 0.000 2.123 130 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 130 D C 1.855 178.274 176.300 0.198 0.000 0.992 130 D CA 0.796 54.870 54.000 0.123 0.000 0.833 130 D CB -0.465 40.376 40.800 0.069 0.000 0.954 130 D HN 0.301 nan 8.370 nan 0.000 0.455 131 L N 0.445 121.817 121.223 0.250 0.000 2.072 131 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 131 L C 2.165 179.396 176.870 0.602 0.000 1.079 131 L CA 0.951 56.039 54.840 0.413 0.000 0.752 131 L CB -0.791 41.505 42.059 0.396 0.000 0.906 131 L HN 0.020 nan 8.230 nan 0.000 0.436 132 L N -0.460 121.078 121.223 0.524 0.000 1.989 132 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 132 L C 2.688 179.643 176.870 0.143 0.000 1.071 132 L CA 1.746 56.761 54.840 0.292 0.000 0.749 132 L CB -0.663 41.548 42.059 0.253 0.000 0.890 132 L HN 0.194 nan 8.230 nan 0.000 0.431 133 R N -1.501 119.101 120.500 0.171 0.000 2.096 133 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 133 R C 2.316 178.722 176.300 0.176 0.000 1.139 133 R CA 2.153 58.338 56.100 0.141 0.000 0.952 133 R CB -0.707 29.675 30.300 0.138 0.000 0.854 133 R HN 0.486 nan 8.270 nan 0.000 0.436 134 F N 0.198 120.185 119.950 0.063 0.000 2.075 134 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 134 F C 1.660 177.495 175.800 0.060 0.000 1.113 134 F CA 1.457 59.456 58.000 -0.001 0.000 1.218 134 F CB -0.623 38.301 39.000 -0.127 0.000 0.984 134 F HN -0.027 nan 8.300 nan 0.000 0.472 135 Y N 0.622 120.854 120.300 -0.114 0.000 2.263 135 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 135 Y C 2.639 178.685 175.900 0.245 0.000 1.130 135 Y CA 1.429 59.497 58.100 -0.055 0.000 1.179 135 Y CB -0.920 37.481 38.460 -0.098 0.000 0.998 135 Y HN 0.132 nan 8.280 nan 0.000 0.532 136 Q N 0.129 120.048 119.800 0.198 0.000 2.124 136 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 136 Q C 1.460 177.574 176.000 0.191 0.000 0.977 136 Q CA 1.487 57.401 55.803 0.186 0.000 0.850 136 Q CB -0.568 28.192 28.738 0.036 0.000 0.901 136 Q HN 0.662 nan 8.270 nan 0.000 0.429 137 N N -0.751 118.028 118.700 0.132 0.000 2.446 137 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 137 N C 0.057 175.601 175.510 0.056 0.000 1.054 137 N CA -0.347 52.749 53.050 0.077 0.000 0.905 137 N CB 0.101 38.633 38.487 0.074 0.000 0.973 137 N HN 0.182 nan 8.380 nan 0.000 0.448 138 W N 2.849 124.078 121.300 -0.118 0.000 2.264 138 W HA 0.030 4.690 4.660 -0.000 0.000 0.331 138 W C -0.602 175.809 176.519 -0.180 0.000 1.364 138 W CA 0.031 57.262 57.345 -0.190 0.000 1.253 138 W CB 0.535 29.831 29.460 -0.274 0.000 1.215 138 W HN -0.055 nan 8.180 nan 0.000 0.561 139 Q N 8.349 127.547 119.800 -1.003 0.000 2.333 139 Q HA 0.317 4.657 4.340 -0.000 0.000 0.268 139 Q C -2.114 172.989 176.000 -1.495 0.000 1.007 139 Q CA -2.176 52.981 55.803 -1.077 0.000 0.810 139 Q CB 1.327 29.736 28.738 -0.547 0.000 1.264 139 Q HN 0.379 nan 8.270 nan 0.000 0.452 140 P HA 0.072 nan 4.420 nan 0.000 0.271 140 P C -0.096 176.818 177.300 -0.645 0.000 1.216 140 P CA 0.075 62.515 63.100 -1.100 0.000 0.776 140 P CB 0.938 32.174 31.700 -0.773 0.000 0.881 141 A N 3.267 125.722 122.820 -0.608 0.000 2.016 141 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 141 A C 0.462 177.371 177.584 -1.124 0.000 1.162 141 A CA 0.758 52.177 52.037 -1.029 0.000 0.662 141 A CB -0.273 17.703 19.000 -1.708 0.000 0.812 141 A HN 0.596 nan 8.150 nan 0.000 0.450 142 W N -2.992 118.260 121.300 -0.081 0.000 3.047 142 W HA 0.631 5.291 4.660 -0.000 0.000 0.341 142 W C -0.041 176.424 176.519 -0.090 0.000 1.225 142 W CA -1.227 56.075 57.345 -0.072 0.000 1.150 142 W CB 0.946 30.379 29.460 -0.045 0.000 1.470 142 W HN 0.121 nan 8.180 nan 0.000 0.578 143 A N 2.340 125.260 122.820 0.167 0.000 2.425 143 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 143 A C -2.231 175.368 177.584 0.025 0.000 1.077 143 A CA -0.821 51.248 52.037 0.054 0.000 0.781 143 A CB -0.749 18.279 19.000 0.046 0.000 1.020 143 A HN 0.120 nan 8.150 nan 0.000 0.494 144 P HA 0.265 nan 4.420 nan 0.000 0.266 144 P C 0.802 177.987 177.300 -0.193 0.000 1.195 144 P CA 1.687 64.620 63.100 -0.279 0.000 0.768 144 P CB 0.509 31.947 31.700 -0.437 0.000 0.838 145 G N 1.977 110.644 108.800 -0.221 0.000 2.176 145 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 145 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 145 G C 0.655 175.521 174.900 -0.057 0.000 1.024 145 G CA 0.707 45.824 45.100 0.028 0.000 0.755 145 G HN 0.677 nan 8.290 nan 0.000 0.507 146 T N -5.000 109.472 114.554 -0.137 0.000 2.987 146 T HA 0.432 4.782 4.350 -0.000 0.000 0.248 146 T C 0.581 175.127 174.700 -0.257 0.000 0.997 146 T CA 0.811 62.840 62.100 -0.118 0.000 1.013 146 T CB 0.626 69.466 68.868 -0.047 0.000 1.077 146 T HN 0.300 nan 8.240 nan 0.000 0.483 147 Q N 0.930 120.521 119.800 -0.349 0.000 2.372 147 Q HA 0.477 4.817 4.340 -0.000 0.000 0.273 147 Q C -1.353 174.426 176.000 -0.368 0.000 1.078 147 Q CA -0.552 54.959 55.803 -0.487 0.000 0.806 147 Q CB 3.150 31.277 28.738 -1.017 0.000 1.332 147 Q HN 0.380 nan 8.270 nan 0.000 0.435 148 R N 2.136 122.457 120.500 -0.298 0.000 2.229 148 R HA 0.504 4.843 4.340 -0.000 0.000 0.328 148 R C -1.190 175.069 176.300 -0.069 0.000 1.009 148 R CA -0.530 55.486 56.100 -0.141 0.000 0.864 148 R CB 0.420 30.676 30.300 -0.073 0.000 1.085 148 R HN 0.462 nan 8.270 nan 0.000 0.453 149 L N 6.083 127.333 121.223 0.045 0.000 2.388 149 L HA 0.269 4.609 4.340 -0.000 0.000 0.267 149 L C -1.324 175.578 176.870 0.054 0.000 0.995 149 L CA -0.723 54.173 54.840 0.093 0.000 0.864 149 L CB 0.941 43.142 42.059 0.237 0.000 1.216 149 L HN 0.610 nan 8.230 nan 0.000 0.430 150 Y N 4.780 124.948 120.300 -0.221 0.000 2.895 150 Y HA 0.338 4.888 4.550 -0.000 0.000 0.334 150 Y C 0.086 175.812 175.900 -0.290 0.000 1.261 150 Y CA 0.996 58.745 58.100 -0.585 0.000 1.560 150 Y CB 0.454 38.642 38.460 -0.454 0.000 1.253 150 Y HN 0.814 nan 8.280 nan 0.000 0.582 151 A N 5.548 127.932 122.820 -0.726 0.000 2.500 151 A HA 0.285 4.605 4.320 -0.000 0.000 0.291 151 A C -0.165 177.336 177.584 -0.138 0.000 1.048 151 A CA -0.893 51.018 52.037 -0.209 0.000 0.791 151 A CB 0.720 19.740 19.000 0.032 0.000 1.309 151 A HN 0.776 nan 8.150 nan 0.000 0.397 152 N N 1.113 119.783 118.700 -0.049 0.000 2.244 152 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 152 N C 2.047 177.637 175.510 0.133 0.000 1.016 152 N CA 1.907 54.998 53.050 0.069 0.000 0.866 152 N CB -0.074 38.512 38.487 0.164 0.000 0.980 152 N HN 0.837 nan 8.380 nan 0.000 0.430 153 S N -1.103 114.698 115.700 0.167 0.000 2.481 153 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 153 S C 2.028 176.812 174.600 0.306 0.000 0.996 153 S CA 0.981 59.354 58.200 0.289 0.000 0.942 153 S CB -0.096 63.311 63.200 0.345 0.000 0.768 153 S HN 0.184 nan 8.310 nan 0.000 0.520 154 S N 1.178 116.999 115.700 0.201 0.000 2.315 154 S HA 0.233 4.703 4.470 -0.000 0.000 0.211 154 S C 1.667 176.359 174.600 0.153 0.000 1.029 154 S CA 0.591 58.894 58.200 0.172 0.000 0.956 154 S CB -0.587 62.725 63.200 0.186 0.000 0.918 154 S HN 0.577 nan 8.310 nan 0.000 0.470 155 I N 1.237 121.894 120.570 0.145 0.000 2.493 155 I HA -0.007 4.162 4.170 -0.000 0.000 0.254 155 I C 2.155 178.354 176.117 0.136 0.000 1.160 155 I CA 1.129 62.501 61.300 0.119 0.000 1.445 155 I CB -0.691 37.358 38.000 0.081 0.000 1.086 155 I HN 0.481 nan 8.210 nan 0.000 0.433 156 G N 1.196 110.049 108.800 0.088 0.000 2.491 156 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 156 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 156 G C 1.538 176.418 174.900 -0.033 0.000 1.180 156 G CA 1.089 46.185 45.100 -0.006 0.000 0.774 156 G HN 0.389 nan 8.290 nan 0.000 0.562 157 L N -0.299 120.958 121.223 0.056 0.000 2.093 157 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 157 L C 2.447 179.300 176.870 -0.029 0.000 1.085 157 L CA 1.521 56.346 54.840 -0.025 0.000 0.755 157 L CB -0.775 41.235 42.059 -0.081 0.000 0.904 157 L HN 0.242 nan 8.230 nan 0.000 0.435 158 F N 0.381 120.289 119.950 -0.070 0.000 2.091 158 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 158 F C 2.186 177.941 175.800 -0.076 0.000 1.103 158 F CA 1.882 59.842 58.000 -0.068 0.000 1.228 158 F CB -1.057 37.909 39.000 -0.057 0.000 0.984 158 F HN 0.120 nan 8.300 nan 0.000 0.477 159 G N -0.305 108.376 108.800 -0.198 0.000 2.446 159 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 159 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 159 G C 1.847 176.609 174.900 -0.231 0.000 1.168 159 G CA 1.072 46.042 45.100 -0.217 0.000 0.771 159 G HN 0.678 nan 8.290 nan 0.000 0.551 160 A N 0.580 123.216 122.820 -0.306 0.000 1.883 160 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 160 A C 2.447 179.871 177.584 -0.267 0.000 1.186 160 A CA 1.505 53.376 52.037 -0.276 0.000 0.624 160 A CB -0.420 18.394 19.000 -0.311 0.000 0.822 160 A HN 0.368 nan 8.150 nan 0.000 0.444 161 L N -1.129 119.911 121.223 -0.304 0.000 2.179 161 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 161 L C 3.012 179.595 176.870 -0.479 0.000 1.096 161 L CA 0.746 55.397 54.840 -0.315 0.000 0.779 161 L CB -0.607 41.334 42.059 -0.197 0.000 0.922 161 L HN 0.416 nan 8.230 nan 0.000 0.443 162 A N 0.506 122.980 122.820 -0.578 0.000 1.978 162 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 162 A C 2.135 179.481 177.584 -0.398 0.000 1.170 162 A CA 1.971 53.634 52.037 -0.623 0.000 0.636 162 A CB -0.743 17.753 19.000 -0.841 0.000 0.810 162 A HN 0.355 nan 8.150 nan 0.000 0.448 163 V N -4.042 115.705 119.914 -0.277 0.000 3.649 163 V HA 0.094 4.214 4.120 -0.000 0.000 0.275 163 V C 1.653 177.649 176.094 -0.165 0.000 1.281 163 V CA 0.842 63.027 62.300 -0.193 0.000 1.143 163 V CB -0.374 31.373 31.823 -0.125 0.000 0.892 163 V HN 0.257 nan 8.190 nan 0.000 0.441 164 K N 1.496 121.783 120.400 -0.189 0.000 2.026 164 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 164 K C 0.213 176.779 176.600 -0.056 0.000 1.048 164 K CA 1.878 58.098 56.287 -0.111 0.000 0.929 164 K CB -1.688 30.768 32.500 -0.073 0.000 0.713 164 K HN 0.470 nan 8.250 nan 0.000 0.439 165 P HA -0.136 nan 4.420 nan 0.000 0.216 165 P C 1.463 178.744 177.300 -0.031 0.000 1.150 165 P CA 1.598 64.697 63.100 -0.001 0.000 0.837 165 P CB -0.116 31.592 31.700 0.013 0.000 0.786 166 S N -1.490 114.170 115.700 -0.066 0.000 2.447 166 S HA 0.020 4.490 4.470 -0.000 0.000 0.233 166 S C 1.937 176.500 174.600 -0.061 0.000 1.006 166 S CA 1.091 59.250 58.200 -0.069 0.000 0.957 166 S CB -1.585 61.557 63.200 -0.096 0.000 0.773 166 S HN 0.321 nan 8.310 nan 0.000 0.507 167 G N 0.726 109.491 108.800 -0.059 0.000 2.220 167 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 167 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 167 G C 0.045 174.907 174.900 -0.063 0.000 0.977 167 G CA 0.626 45.694 45.100 -0.053 0.000 0.634 167 G HN 0.589 nan 8.290 nan 0.000 0.539 168 L N 1.636 122.812 121.223 -0.080 0.000 2.418 168 L HA 0.530 4.870 4.340 -0.000 0.000 0.265 168 L C 1.565 178.383 176.870 -0.086 0.000 1.143 168 L CA -0.140 54.647 54.840 -0.089 0.000 0.809 168 L CB 1.173 43.162 42.059 -0.116 0.000 1.124 168 L HN 0.417 nan 8.230 nan 0.000 0.456 169 S N 0.669 116.324 115.700 -0.075 0.000 2.589 169 S HA 0.017 4.487 4.470 -0.000 0.000 0.265 169 S C 0.845 175.412 174.600 -0.055 0.000 1.342 169 S CA -0.339 57.832 58.200 -0.050 0.000 1.005 169 S CB 0.442 63.620 63.200 -0.037 0.000 0.909 169 S HN 0.539 nan 8.310 nan 0.000 0.555 170 F N 1.144 121.001 119.950 -0.156 0.000 2.095 170 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 170 F C 2.518 178.202 175.800 -0.193 0.000 1.104 170 F CA 2.210 60.102 58.000 -0.180 0.000 1.232 170 F CB -0.462 38.432 39.000 -0.176 0.000 0.987 170 F HN 0.946 nan 8.300 nan 0.000 0.475 171 E N -0.536 119.629 120.200 -0.057 0.000 2.051 171 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 171 E C 2.186 178.627 176.600 -0.265 0.000 0.991 171 E CA 1.351 57.658 56.400 -0.156 0.000 0.799 171 E CB -0.121 29.568 29.700 -0.018 0.000 0.748 171 E HN 0.403 nan 8.360 nan 0.000 0.449 172 Q N -0.045 119.639 119.800 -0.194 0.000 2.079 172 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 172 Q C 2.110 177.949 176.000 -0.268 0.000 0.974 172 Q CA 1.330 57.018 55.803 -0.192 0.000 0.840 172 Q CB -0.388 28.276 28.738 -0.123 0.000 0.898 172 Q HN 0.379 nan 8.270 nan 0.000 0.430 173 A N 0.752 123.385 122.820 -0.312 0.000 1.865 173 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 173 A C 2.161 179.459 177.584 -0.476 0.000 1.191 173 A CA 1.991 53.817 52.037 -0.351 0.000 0.623 173 A CB -0.545 18.240 19.000 -0.358 0.000 0.826 173 A HN 0.348 nan 8.150 nan 0.000 0.444 174 M N -0.141 119.036 119.600 -0.704 0.000 2.080 174 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 174 M C 2.163 177.869 176.300 -0.990 0.000 1.068 174 M CA 2.078 56.825 55.300 -0.921 0.000 1.109 174 M CB -0.660 31.240 32.600 -1.166 0.000 1.342 174 M HN 0.546 nan 8.290 nan 0.000 0.405 175 Q N -1.136 118.210 119.800 -0.756 0.000 2.020 175 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 175 Q C 1.950 177.762 176.000 -0.314 0.000 0.982 175 Q CA 2.443 57.943 55.803 -0.505 0.000 0.838 175 Q CB -0.506 28.053 28.738 -0.297 0.000 0.899 175 Q HN 0.774 nan 8.270 nan 0.000 0.423 176 T N -1.789 112.606 114.554 -0.264 0.000 2.985 176 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 176 T C 1.656 176.265 174.700 -0.152 0.000 1.076 176 T CA 0.625 62.621 62.100 -0.172 0.000 1.135 176 T CB 0.032 68.814 68.868 -0.143 0.000 0.890 176 T HN 0.150 nan 8.240 nan 0.000 0.480 177 R N -0.159 120.222 120.500 -0.197 0.000 2.254 177 R HA 0.387 4.727 4.340 -0.000 0.000 0.193 177 R C 1.509 177.753 176.300 -0.093 0.000 0.929 177 R CA 0.231 56.248 56.100 -0.139 0.000 1.038 177 R CB 0.488 30.694 30.300 -0.156 0.000 1.009 177 R HN 0.302 nan 8.270 nan 0.000 0.512 178 V N -0.916 118.914 119.914 -0.140 0.000 3.054 178 V HA 0.033 4.153 4.120 -0.000 0.000 0.227 178 V C 1.389 177.571 176.094 0.147 0.000 1.252 178 V CA 0.437 62.743 62.300 0.010 0.000 1.279 178 V CB -0.301 31.510 31.823 -0.021 0.000 1.118 178 V HN -0.028 nan 8.190 nan 0.000 0.504 179 F N 1.540 121.428 119.950 -0.103 0.000 2.102 179 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 179 F C 2.570 178.294 175.800 -0.126 0.000 1.105 179 F CA 1.425 59.333 58.000 -0.154 0.000 1.239 179 F CB -1.136 37.667 39.000 -0.328 0.000 0.991 179 F HN 0.217 nan 8.300 nan 0.000 0.474 180 Q N -0.301 119.528 119.800 0.049 0.000 2.049 180 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 180 Q C -0.332 175.670 176.000 0.004 0.000 0.971 180 Q CA 1.404 57.199 55.803 -0.014 0.000 0.833 180 Q CB -1.422 27.281 28.738 -0.058 0.000 0.896 180 Q HN 0.261 nan 8.270 nan 0.000 0.434 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 0.657 177.984 177.300 0.046 0.000 1.148 181 P CA 1.216 64.328 63.100 0.021 0.000 0.822 181 P CB 0.028 31.741 31.700 0.022 0.000 0.784 182 L N -1.185 120.092 121.223 0.090 0.000 2.612 182 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 182 L C 0.401 177.319 176.870 0.081 0.000 1.140 182 L CA 0.070 54.978 54.840 0.113 0.000 0.896 182 L CB -0.777 41.415 42.059 0.222 0.000 1.065 182 L HN -0.027 nan 8.230 nan 0.000 0.447 183 K N 0.934 121.358 120.400 0.039 0.000 3.077 183 K HA -0.177 4.143 4.320 -0.000 0.000 0.264 183 K C -0.266 176.328 176.600 -0.009 0.000 1.008 183 K CA 0.411 56.700 56.287 0.003 0.000 0.740 183 K CB -1.743 30.762 32.500 0.008 0.000 1.273 183 K HN 0.361 nan 8.250 nan 0.000 0.477 184 L N 1.433 122.639 121.223 -0.028 0.000 2.387 184 L HA 0.109 4.449 4.340 -0.000 0.000 0.267 184 L C 1.054 177.765 176.870 -0.265 0.000 1.197 184 L CA -0.468 54.302 54.840 -0.116 0.000 1.070 184 L CB 0.090 42.047 42.059 -0.171 0.000 1.349 184 L HN 0.171 nan 8.230 nan 0.000 0.422 185 N N 0.240 118.803 118.700 -0.229 0.000 2.467 185 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 185 N C 0.671 175.804 175.510 -0.629 0.000 1.106 185 N CA 0.715 53.525 53.050 -0.399 0.000 0.892 185 N CB 0.233 38.511 38.487 -0.350 0.000 0.969 185 N HN 0.507 nan 8.380 nan 0.000 0.454 186 H N -0.782 118.196 119.070 -0.153 0.000 2.562 186 H HA 0.287 4.843 4.556 -0.000 0.000 0.249 186 H C -0.365 174.863 175.328 -0.167 0.000 1.195 186 H CA -0.074 55.952 56.048 -0.037 0.000 0.938 186 H CB 0.309 30.079 29.762 0.013 0.000 1.891 186 H HN -0.139 nan 8.280 nan 0.000 0.595 187 T N 0.925 115.169 114.554 -0.516 0.000 2.840 187 T HA 0.312 4.661 4.350 -0.000 0.000 0.287 187 T C -0.750 173.313 174.700 -1.061 0.000 0.991 187 T CA -0.477 61.155 62.100 -0.780 0.000 0.964 187 T CB 1.319 69.480 68.868 -1.177 0.000 0.954 187 T HN 0.239 nan 8.240 nan 0.000 0.438 188 W N 1.953 122.964 121.300 -0.482 0.000 3.032 188 W HA 0.554 5.214 4.660 0.000 0.000 0.335 188 W C 0.678 177.073 176.519 -0.206 0.000 1.154 188 W CA -0.843 56.344 57.345 -0.263 0.000 1.204 188 W CB 1.142 30.448 29.460 -0.257 0.000 1.416 188 W HN 0.505 nan 8.180 nan 0.000 0.521 189 I N 1.614 122.294 120.570 0.183 0.000 2.400 189 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 189 I C 0.303 176.444 176.117 0.041 0.000 1.109 189 I CA 0.902 62.251 61.300 0.081 0.000 1.425 189 I CB -0.030 38.026 38.000 0.094 0.000 1.094 189 I HN 0.281 nan 8.210 nan 0.000 0.425 190 N N 1.243 120.008 118.700 0.107 0.000 2.483 190 N HA 0.242 4.982 4.740 -0.000 0.000 0.267 190 N C -0.859 174.562 175.510 -0.148 0.000 0.998 190 N CA -0.224 52.813 53.050 -0.021 0.000 0.918 190 N CB 2.503 40.983 38.487 -0.011 0.000 1.215 190 N HN -0.210 nan 8.380 nan 0.000 0.500 191 V N 4.581 124.295 119.914 -0.333 0.000 2.485 191 V HA 0.126 4.246 4.120 -0.000 0.000 0.287 191 V C -1.468 174.267 176.094 -0.598 0.000 1.022 191 V CA -0.774 61.166 62.300 -0.599 0.000 1.067 191 V CB 0.145 31.533 31.823 -0.725 0.000 0.967 191 V HN 0.505 nan 8.190 nan 0.000 0.479 192 P HA 0.313 nan 4.420 nan 0.000 0.276 192 P C -2.306 174.761 177.300 -0.388 0.000 1.252 192 P CA -1.988 60.740 63.100 -0.620 0.000 0.802 192 P CB 0.629 31.827 31.700 -0.837 0.000 1.035 193 P HA -0.202 nan 4.420 nan 0.000 0.217 193 P C 1.405 178.627 177.300 -0.130 0.000 1.151 193 P CA 2.170 65.182 63.100 -0.147 0.000 0.849 193 P CB -0.491 31.146 31.700 -0.105 0.000 0.787 194 A N -0.417 122.310 122.820 -0.154 0.000 2.067 194 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 194 A C 2.003 179.533 177.584 -0.090 0.000 1.158 194 A CA 1.340 53.316 52.037 -0.101 0.000 0.661 194 A CB -0.674 18.274 19.000 -0.086 0.000 0.801 194 A HN 0.103 nan 8.150 nan 0.000 0.452 195 E N -0.531 119.571 120.200 -0.163 0.000 2.472 195 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 195 E C 1.313 177.860 176.600 -0.088 0.000 1.033 195 E CA 0.082 56.407 56.400 -0.125 0.000 0.886 195 E CB 0.023 29.589 29.700 -0.223 0.000 0.944 195 E HN 0.736 nan 8.360 nan 0.000 0.492 196 E N 1.374 121.527 120.200 -0.078 0.000 2.118 196 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 196 E C 1.926 178.553 176.600 0.044 0.000 0.992 196 E CA 1.285 57.688 56.400 0.005 0.000 0.804 196 E CB -0.036 29.665 29.700 0.002 0.000 0.741 196 E HN 0.219 nan 8.360 nan 0.000 0.458 197 K N 0.167 120.584 120.400 0.027 0.000 2.442 197 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 197 K C 0.992 177.620 176.600 0.048 0.000 1.042 197 K CA 1.027 57.340 56.287 0.044 0.000 0.958 197 K CB 0.130 32.650 32.500 0.032 0.000 0.766 197 K HN 0.003 nan 8.250 nan 0.000 0.474 198 N N -0.052 118.671 118.700 0.038 0.000 2.254 198 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 198 N C -0.720 174.827 175.510 0.062 0.000 1.107 198 N CA -0.017 53.054 53.050 0.034 0.000 0.869 198 N CB 0.181 38.672 38.487 0.007 0.000 0.983 198 N HN 0.163 nan 8.380 nan 0.000 0.487 199 Y N 3.211 123.441 120.300 -0.116 0.000 2.613 199 Y HA 0.426 4.976 4.550 -0.000 0.000 0.354 199 Y C 0.218 176.026 175.900 -0.153 0.000 1.063 199 Y CA -1.784 56.203 58.100 -0.189 0.000 1.384 199 Y CB -0.814 37.476 38.460 -0.283 0.000 1.199 199 Y HN -0.032 nan 8.280 nan 0.000 0.517 200 A N 5.644 128.489 122.820 0.042 0.000 2.483 200 A HA 0.128 4.448 4.320 -0.000 0.000 0.238 200 A C -0.461 177.138 177.584 0.026 0.000 1.070 200 A CA -0.260 51.785 52.037 0.014 0.000 0.770 200 A CB 0.103 19.048 19.000 -0.092 0.000 1.008 200 A HN 0.848 nan 8.150 nan 0.000 0.497 201 W N 0.495 121.770 121.300 -0.043 0.000 2.237 201 W HA 0.492 5.152 4.660 -0.000 0.000 0.335 201 W C 0.821 176.990 176.519 -0.583 0.000 1.230 201 W CA 0.566 57.705 57.345 -0.343 0.000 1.253 201 W CB 1.096 30.181 29.460 -0.625 0.000 1.129 201 W HN 0.900 nan 8.180 nan 0.000 0.590 202 G N 1.210 109.771 108.800 -0.398 0.000 2.371 202 G HA2 0.528 4.488 3.960 -0.000 0.000 0.326 202 G HA3 0.528 4.488 3.960 -0.000 0.000 0.326 202 G C -2.184 172.354 174.900 -0.603 0.000 1.127 202 G CA -0.570 44.036 45.100 -0.824 0.000 0.885 202 G HN 0.363 nan 8.290 nan 0.000 0.477 203 Y N 1.011 121.228 120.300 -0.138 0.000 2.356 203 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 203 Y C 0.649 176.542 175.900 -0.011 0.000 0.958 203 Y CA -0.753 57.320 58.100 -0.044 0.000 1.196 203 Y CB 1.650 40.090 38.460 -0.034 0.000 1.137 203 Y HN 0.412 nan 8.280 nan 0.000 0.485 204 R N 3.166 123.737 120.500 0.117 0.000 2.409 204 R HA 0.232 4.572 4.340 -0.000 0.000 0.313 204 R C -0.568 175.779 176.300 0.078 0.000 0.953 204 R CA -0.394 55.760 56.100 0.089 0.000 0.849 204 R CB 0.737 31.079 30.300 0.069 0.000 1.171 204 R HN 0.724 nan 8.270 nan 0.000 0.458 205 E N 2.808 123.050 120.200 0.069 0.000 2.269 205 E HA -0.264 4.086 4.350 -0.000 0.000 0.223 205 E C 0.669 177.298 176.600 0.048 0.000 1.244 205 E CA 1.368 57.797 56.400 0.048 0.000 0.713 205 E CB -1.332 28.389 29.700 0.035 0.000 1.178 205 E HN 1.184 nan 8.360 nan 0.000 0.370 206 G N -0.782 108.059 108.800 0.069 0.000 2.363 206 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.238 206 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.238 206 G C 0.353 175.329 174.900 0.126 0.000 1.062 206 G CA 0.639 45.775 45.100 0.060 0.000 0.629 206 G HN 0.216 nan 8.290 nan 0.000 0.514 207 K N 1.681 122.139 120.400 0.097 0.000 2.350 207 K HA 0.596 4.915 4.320 -0.000 0.000 0.279 207 K C 0.648 177.286 176.600 0.063 0.000 1.027 207 K CA 0.436 56.755 56.287 0.054 0.000 0.969 207 K CB 1.110 33.611 32.500 0.001 0.000 0.954 207 K HN 0.789 nan 8.250 nan 0.000 0.474 208 A N 2.640 125.405 122.820 -0.091 0.000 2.454 208 A HA 0.377 4.697 4.320 -0.000 0.000 0.260 208 A C 0.138 177.594 177.584 -0.213 0.000 1.106 208 A CA -0.472 51.297 52.037 -0.446 0.000 0.780 208 A CB -0.067 18.471 19.000 -0.770 0.000 1.044 208 A HN 0.511 nan 8.150 nan 0.000 0.498 209 V N 0.920 120.809 119.914 -0.040 0.000 3.049 209 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 209 V C -0.726 175.480 176.094 0.188 0.000 1.148 209 V CA -0.849 61.526 62.300 0.125 0.000 0.990 209 V CB 1.381 33.255 31.823 0.085 0.000 1.039 209 V HN 0.953 nan 8.190 nan 0.000 0.430 210 H N 0.369 119.543 119.070 0.174 0.000 2.690 210 H HA 0.658 5.214 4.556 -0.000 0.000 0.368 210 H C -0.500 174.902 175.328 0.123 0.000 1.150 210 H CA -0.984 55.101 56.048 0.062 0.000 1.174 210 H CB 2.312 31.968 29.762 -0.176 0.000 1.684 210 H HN 0.813 nan 8.280 nan 0.000 0.538 211 V N 2.789 122.868 119.914 0.276 0.000 2.814 211 V HA -0.049 4.071 4.120 -0.000 0.000 0.307 211 V C -0.160 176.045 176.094 0.186 0.000 1.089 211 V CA 0.403 62.830 62.300 0.212 0.000 1.212 211 V CB 0.583 32.538 31.823 0.221 0.000 0.912 211 V HN 0.788 nan 8.190 nan 0.000 0.497 212 S N 7.362 123.157 115.700 0.159 0.000 2.601 212 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 212 S C -2.348 172.342 174.600 0.149 0.000 1.305 212 S CA -0.802 57.478 58.200 0.134 0.000 1.022 212 S CB 0.920 64.180 63.200 0.101 0.000 0.940 212 S HN 0.833 nan 8.310 nan 0.000 0.525 213 P HA 0.380 nan 4.420 nan 0.000 0.265 213 P C -0.050 177.307 177.300 0.096 0.000 1.187 213 P CA 0.151 63.300 63.100 0.082 0.000 0.766 213 P CB 0.233 31.962 31.700 0.048 0.000 0.820 214 G N 0.301 109.153 108.800 0.088 0.000 2.677 214 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 214 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 214 G C -1.417 173.493 174.900 0.017 0.000 1.435 214 G CA -0.484 44.671 45.100 0.091 0.000 0.826 214 G HN 0.526 nan 8.290 nan 0.000 0.491 215 A N 0.327 123.145 122.820 -0.003 0.000 2.520 215 A HA 0.538 4.858 4.320 -0.000 0.000 0.245 215 A C 1.333 178.882 177.584 -0.059 0.000 1.072 215 A CA 0.410 52.425 52.037 -0.037 0.000 0.761 215 A CB -0.457 18.515 19.000 -0.046 0.000 1.004 215 A HN 1.743 nan 8.150 nan 0.000 0.499 216 L N 0.706 121.859 121.223 -0.117 0.000 3.843 216 L HA -0.308 4.032 4.340 -0.000 0.000 0.411 216 L C 1.092 177.752 176.870 -0.351 0.000 1.205 216 L CA 0.603 55.322 54.840 -0.202 0.000 0.945 216 L CB -1.743 40.256 42.059 -0.100 0.000 1.929 216 L HN 1.004 nan 8.230 nan 0.000 0.934 217 D N 0.041 120.187 120.400 -0.423 0.000 2.123 217 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 217 D C 1.968 177.831 176.300 -0.728 0.000 0.976 217 D CA 1.293 54.757 54.000 -0.892 0.000 0.831 217 D CB -0.086 40.383 40.800 -0.552 0.000 0.974 217 D HN 0.423 nan 8.370 nan 0.000 0.469 218 A N 0.914 123.487 122.820 -0.412 0.000 1.917 218 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 218 A C 2.135 179.528 177.584 -0.318 0.000 1.182 218 A CA 2.115 54.000 52.037 -0.253 0.000 0.633 218 A CB -0.732 18.204 19.000 -0.107 0.000 0.819 218 A HN 0.230 nan 8.150 nan 0.000 0.448 219 E N -0.498 119.317 120.200 -0.641 0.000 2.107 219 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 219 E C 2.023 178.481 176.600 -0.237 0.000 0.982 219 E CA 1.307 57.279 56.400 -0.714 0.000 0.809 219 E CB -0.249 28.956 29.700 -0.825 0.000 0.756 219 E HN 0.600 nan 8.360 nan 0.000 0.459 220 A N -0.474 122.200 122.820 -0.242 0.000 2.085 220 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 220 A C 0.773 178.439 177.584 0.135 0.000 1.191 220 A CA 0.617 52.642 52.037 -0.020 0.000 0.799 220 A CB 0.009 19.052 19.000 0.072 0.000 0.877 220 A HN 0.419 nan 8.150 nan 0.000 0.473 221 Y N -4.492 115.831 120.300 0.037 0.000 2.998 221 Y HA 0.460 5.010 4.550 -0.000 0.000 0.264 221 Y C 0.814 176.734 175.900 0.033 0.000 1.092 221 Y CA -0.422 57.713 58.100 0.058 0.000 1.247 221 Y CB -0.401 38.101 38.460 0.070 0.000 1.283 221 Y HN -0.010 nan 8.280 nan 0.000 0.605 222 G N 0.723 109.472 108.800 -0.084 0.000 3.233 222 G HA2 0.380 4.340 3.960 -0.000 0.000 0.234 222 G HA3 0.380 4.340 3.960 -0.000 0.000 0.234 222 G C -0.352 174.520 174.900 -0.047 0.000 1.137 222 G CA 0.045 45.098 45.100 -0.078 0.000 0.763 222 G HN 0.112 nan 8.290 nan 0.000 0.549 223 V N 0.691 120.573 119.914 -0.054 0.000 2.509 223 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 223 V C -0.377 175.611 176.094 -0.177 0.000 1.047 223 V CA -0.494 61.710 62.300 -0.160 0.000 0.952 223 V CB 1.482 33.098 31.823 -0.344 0.000 0.988 223 V HN 0.156 nan 8.190 nan 0.000 0.469 224 K N 2.701 122.963 120.400 -0.229 0.000 2.292 224 K HA 0.780 5.100 4.320 -0.000 0.000 0.257 224 K C -0.492 175.975 176.600 -0.221 0.000 0.940 224 K CA -0.150 55.999 56.287 -0.230 0.000 0.811 224 K CB 2.001 34.283 32.500 -0.363 0.000 1.120 224 K HN 0.683 nan 8.250 nan 0.000 0.428 225 S N 0.340 115.975 115.700 -0.110 0.000 2.656 225 S HA 0.640 5.110 4.470 -0.000 0.000 0.273 225 S C -1.174 173.494 174.600 0.113 0.000 1.168 225 S CA -0.690 57.466 58.200 -0.073 0.000 0.817 225 S CB 1.052 64.164 63.200 -0.146 0.000 1.146 225 S HN 0.680 nan 8.310 nan 0.000 0.475 226 T N -0.080 114.545 114.554 0.118 0.000 2.936 226 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 226 T C 1.197 176.006 174.700 0.183 0.000 1.003 226 T CA -0.555 61.660 62.100 0.191 0.000 1.005 226 T CB 0.891 69.814 68.868 0.093 0.000 1.097 226 T HN 0.420 nan 8.240 nan 0.000 0.532 227 I N 0.768 121.456 120.570 0.197 0.000 2.361 227 I HA -0.044 4.126 4.170 -0.000 0.000 0.251 227 I C 2.334 178.601 176.117 0.251 0.000 1.133 227 I CA 1.500 62.924 61.300 0.206 0.000 1.413 227 I CB -0.540 37.593 38.000 0.222 0.000 1.073 227 I HN 0.832 nan 8.210 nan 0.000 0.424 228 E N -0.069 120.182 120.200 0.085 0.000 2.047 228 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 228 E C 1.745 178.452 176.600 0.178 0.000 0.987 228 E CA 1.414 57.863 56.400 0.081 0.000 0.799 228 E CB -0.157 29.451 29.700 -0.154 0.000 0.752 228 E HN 0.457 nan 8.360 nan 0.000 0.449 229 D N 0.176 120.655 120.400 0.132 0.000 2.117 229 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 229 D C 1.815 178.241 176.300 0.211 0.000 0.987 229 D CA 0.987 55.065 54.000 0.129 0.000 0.829 229 D CB -0.016 40.807 40.800 0.039 0.000 0.961 229 D HN 0.069 nan 8.370 nan 0.000 0.460 230 M N 0.237 119.976 119.600 0.231 0.000 2.229 230 M HA 0.024 4.503 4.480 -0.000 0.000 0.264 230 M C 2.194 178.677 176.300 0.305 0.000 1.063 230 M CA 0.584 56.073 55.300 0.314 0.000 1.114 230 M CB -1.051 31.711 32.600 0.271 0.000 1.387 230 M HN -0.024 nan 8.290 nan 0.000 0.420 231 A N -0.033 122.946 122.820 0.265 0.000 1.883 231 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 231 A C 2.395 180.054 177.584 0.125 0.000 1.186 231 A CA 1.928 54.076 52.037 0.184 0.000 0.624 231 A CB -0.709 18.428 19.000 0.228 0.000 0.822 231 A HN 0.455 nan 8.150 nan 0.000 0.444 232 R N -1.437 119.166 120.500 0.171 0.000 2.096 232 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 232 R C 2.149 178.545 176.300 0.160 0.000 1.127 232 R CA 1.433 57.611 56.100 0.131 0.000 0.968 232 R CB -0.351 30.036 30.300 0.146 0.000 0.861 232 R HN 0.845 nan 8.270 nan 0.000 0.440 233 W N 0.503 121.825 121.300 0.038 0.000 2.358 233 W HA -0.198 4.462 4.660 0.000 0.000 0.303 233 W C 1.377 177.842 176.519 -0.090 0.000 1.208 233 W CA 1.263 58.619 57.345 0.018 0.000 1.274 233 W CB -0.039 29.478 29.460 0.095 0.000 1.138 233 W HN -0.036 nan 8.180 nan 0.000 0.515 234 V N 1.334 121.173 119.914 -0.125 0.000 2.295 234 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 234 V C 2.408 178.161 176.094 -0.568 0.000 1.049 234 V CA 2.260 64.286 62.300 -0.458 0.000 1.024 234 V CB -1.154 30.531 31.823 -0.229 0.000 0.648 234 V HN 0.217 nan 8.190 nan 0.000 0.447 235 Q N -0.036 119.581 119.800 -0.305 0.000 2.112 235 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 235 Q C 2.479 178.288 176.000 -0.318 0.000 0.987 235 Q CA 2.118 57.759 55.803 -0.271 0.000 0.858 235 Q CB -0.299 28.354 28.738 -0.142 0.000 0.905 235 Q HN 0.617 nan 8.270 nan 0.000 0.420 236 S N 0.665 116.183 115.700 -0.303 0.000 2.383 236 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 236 S C 1.498 175.831 174.600 -0.444 0.000 1.026 236 S CA 0.856 58.883 58.200 -0.290 0.000 0.981 236 S CB -0.131 62.962 63.200 -0.178 0.000 0.818 236 S HN 0.376 nan 8.310 nan 0.000 0.472 237 N N 1.108 119.375 118.700 -0.722 0.000 2.376 237 N HA 0.140 4.880 4.740 -0.000 0.000 0.177 237 N C 1.600 176.628 175.510 -0.804 0.000 1.024 237 N CA 0.467 53.016 53.050 -0.835 0.000 0.893 237 N CB -0.127 37.653 38.487 -1.178 0.000 0.980 237 N HN 0.321 nan 8.380 nan 0.000 0.439 238 L N 0.529 121.234 121.223 -0.865 0.000 2.056 238 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 238 L C 1.022 177.712 176.870 -0.301 0.000 1.078 238 L CA 1.120 55.639 54.840 -0.535 0.000 0.749 238 L CB 0.098 41.879 42.059 -0.463 0.000 0.901 238 L HN -0.086 nan 8.230 nan 0.000 0.433 239 K N -0.675 119.556 120.400 -0.281 0.000 3.084 239 K HA 0.219 4.539 4.320 -0.000 0.000 0.172 239 K C -1.930 174.573 176.600 -0.162 0.000 1.078 239 K CA -1.155 55.020 56.287 -0.187 0.000 0.875 239 K CB 1.080 33.481 32.500 -0.164 0.000 1.064 239 K HN -0.039 nan 8.250 nan 0.000 0.597 240 P HA -0.099 nan 4.420 nan 0.000 0.223 240 P C 1.237 178.487 177.300 -0.083 0.000 1.151 240 P CA 0.667 63.693 63.100 -0.124 0.000 0.787 240 P CB 0.302 31.933 31.700 -0.115 0.000 0.788 241 L N -0.235 120.942 121.223 -0.078 0.000 2.275 241 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 241 L C 1.773 178.611 176.870 -0.053 0.000 1.119 241 L CA 1.161 55.966 54.840 -0.058 0.000 0.790 241 L CB -0.935 41.091 42.059 -0.056 0.000 0.919 241 L HN -0.094 nan 8.230 nan 0.000 0.443 242 D N 0.224 120.586 120.400 -0.063 0.000 2.348 242 D HA 0.037 4.677 4.640 -0.000 0.000 0.216 242 D C 0.813 177.087 176.300 -0.043 0.000 0.970 242 D CA 0.708 54.675 54.000 -0.055 0.000 0.889 242 D CB 0.020 40.781 40.800 -0.065 0.000 0.912 242 D HN 0.253 nan 8.370 nan 0.000 0.524 243 I N 1.785 122.330 120.570 -0.043 0.000 2.452 243 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 243 I C 1.270 177.375 176.117 -0.020 0.000 1.079 243 I CA -0.410 60.874 61.300 -0.027 0.000 1.387 243 I CB 0.904 38.890 38.000 -0.024 0.000 1.404 243 I HN -0.196 nan 8.210 nan 0.000 0.522 244 N N 4.221 122.913 118.700 -0.014 0.000 2.142 244 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 244 N C 0.204 175.707 175.510 -0.011 0.000 1.023 244 N CA 0.986 54.028 53.050 -0.013 0.000 0.852 244 N CB -0.110 38.370 38.487 -0.012 0.000 0.998 244 N HN 0.547 nan 8.380 nan 0.000 0.424 245 E N 1.182 121.378 120.200 -0.006 0.000 2.220 245 E HA 0.063 4.413 4.350 -0.000 0.000 0.272 245 E C 0.766 177.363 176.600 -0.004 0.000 1.099 245 E CA 0.099 56.496 56.400 -0.005 0.000 0.907 245 E CB 0.710 30.409 29.700 -0.001 0.000 1.022 245 E HN 0.165 nan 8.360 nan 0.000 0.428 246 K N 1.158 121.554 120.400 -0.007 0.000 2.026 246 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 246 K C 1.963 178.562 176.600 -0.001 0.000 1.048 246 K CA 1.873 58.156 56.287 -0.006 0.000 0.929 246 K CB -0.160 32.336 32.500 -0.007 0.000 0.713 246 K HN 0.606 nan 8.250 nan 0.000 0.439 247 T N 0.011 114.565 114.554 0.000 0.000 2.867 247 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 247 T C 1.816 176.525 174.700 0.015 0.000 1.057 247 T CA 0.775 62.878 62.100 0.006 0.000 1.136 247 T CB -0.198 68.669 68.868 -0.001 0.000 0.874 247 T HN 0.042 nan 8.240 nan 0.000 0.466 248 L N 1.185 122.417 121.223 0.016 0.000 2.109 248 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 248 L C 2.776 179.663 176.870 0.028 0.000 1.086 248 L CA 1.724 56.584 54.840 0.033 0.000 0.760 248 L CB -1.062 41.020 42.059 0.039 0.000 0.910 248 L HN 0.385 nan 8.230 nan 0.000 0.437 249 Q N -0.744 119.061 119.800 0.008 0.000 2.045 249 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 249 Q C 2.189 178.188 176.000 -0.001 0.000 0.991 249 Q CA 2.489 58.287 55.803 -0.008 0.000 0.851 249 Q CB -0.178 28.551 28.738 -0.015 0.000 0.911 249 Q HN 0.665 nan 8.270 nan 0.000 0.418 250 Q N -0.691 119.115 119.800 0.009 0.000 2.124 250 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 250 Q C 2.068 178.093 176.000 0.042 0.000 0.977 250 Q CA 1.204 57.017 55.803 0.018 0.000 0.850 250 Q CB -0.277 28.472 28.738 0.019 0.000 0.901 250 Q HN 0.592 nan 8.270 nan 0.000 0.429 251 G N 1.027 109.860 108.800 0.054 0.000 2.418 251 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 251 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 251 G C 1.406 176.372 174.900 0.110 0.000 1.158 251 G CA 0.698 45.851 45.100 0.088 0.000 0.771 251 G HN 0.239 nan 8.290 nan 0.000 0.545 252 I N 0.290 120.905 120.570 0.075 0.000 2.226 252 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 252 I C 3.037 179.182 176.117 0.046 0.000 1.100 252 I CA 1.274 62.605 61.300 0.051 0.000 1.374 252 I CB -0.312 37.658 38.000 -0.051 0.000 1.057 252 I HN 0.270 nan 8.210 nan 0.000 0.413 253 Q N 0.474 120.287 119.800 0.022 0.000 2.084 253 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 253 Q C 2.368 178.398 176.000 0.050 0.000 0.978 253 Q CA 1.336 57.146 55.803 0.011 0.000 0.844 253 Q CB -0.125 28.608 28.738 -0.008 0.000 0.898 253 Q HN 0.525 nan 8.270 nan 0.000 0.426 254 L N -0.021 121.258 121.223 0.092 0.000 2.201 254 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 254 L C 2.355 179.379 176.870 0.257 0.000 1.105 254 L CA 0.708 55.640 54.840 0.153 0.000 0.775 254 L CB -0.413 41.748 42.059 0.170 0.000 0.913 254 L HN 0.185 nan 8.230 nan 0.000 0.440 255 A N -0.817 122.153 122.820 0.250 0.000 2.066 255 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 255 A C 2.073 179.879 177.584 0.370 0.000 1.157 255 A CA 1.057 53.298 52.037 0.340 0.000 0.670 255 A CB -0.199 19.033 19.000 0.386 0.000 0.804 255 A HN 0.476 nan 8.150 nan 0.000 0.453 256 Q N 0.004 119.936 119.800 0.219 0.000 2.319 256 Q HA 0.181 4.521 4.340 -0.000 0.000 0.202 256 Q C -0.133 175.890 176.000 0.038 0.000 0.896 256 Q CA -0.317 55.559 55.803 0.122 0.000 0.942 256 Q CB 0.412 29.147 28.738 -0.005 0.000 1.083 256 Q HN 0.495 nan 8.270 nan 0.000 0.510 257 S N 1.171 116.871 115.700 0.000 0.000 2.568 257 S HA 0.151 4.621 4.470 -0.000 0.000 0.282 257 S C 0.062 174.477 174.600 -0.309 0.000 1.338 257 S CA 0.040 58.089 58.200 -0.252 0.000 1.045 257 S CB 0.478 63.381 63.200 -0.495 0.000 0.873 257 S HN 0.235 nan 8.310 nan 0.000 0.516 258 R N 1.784 122.085 120.500 -0.331 0.000 2.204 258 R HA 0.240 4.580 4.340 -0.000 0.000 0.341 258 R C -0.342 175.821 176.300 -0.229 0.000 1.035 258 R CA -0.152 55.873 56.100 -0.125 0.000 0.887 258 R CB 0.348 30.574 30.300 -0.123 0.000 1.114 258 R HN 0.688 nan 8.270 nan 0.000 0.473 259 Y N 0.603 120.917 120.300 0.023 0.000 2.436 259 Y HA 0.122 4.672 4.550 -0.000 0.000 0.288 259 Y C 0.166 175.779 175.900 -0.477 0.000 1.112 259 Y CA 0.389 58.348 58.100 -0.235 0.000 1.220 259 Y CB 0.504 38.836 38.460 -0.214 0.000 1.073 259 Y HN 0.451 nan 8.280 nan 0.000 0.552 260 W N -0.394 121.068 121.300 0.271 0.000 3.107 260 W HA 0.547 5.207 4.660 0.000 0.000 0.331 260 W C -0.920 175.693 176.519 0.156 0.000 1.204 260 W CA -1.015 56.441 57.345 0.185 0.000 1.184 260 W CB 1.105 30.657 29.460 0.152 0.000 1.421 260 W HN -0.470 nan 8.180 nan 0.000 0.544 261 Q N 1.349 121.335 119.800 0.310 0.000 2.340 261 Q HA 0.598 4.937 4.340 -0.000 0.000 0.268 261 Q C -1.199 174.810 176.000 0.015 0.000 1.031 261 Q CA -0.414 55.388 55.803 -0.003 0.000 0.804 261 Q CB 2.291 30.951 28.738 -0.130 0.000 1.286 261 Q HN 0.440 nan 8.270 nan 0.000 0.448 262 T N 2.822 117.340 114.554 -0.059 0.000 2.906 262 T HA 0.605 4.955 4.350 -0.000 0.000 0.302 262 T C 0.391 175.037 174.700 -0.089 0.000 1.002 262 T CA 0.758 62.830 62.100 -0.046 0.000 0.988 262 T CB 0.605 69.464 68.868 -0.015 0.000 0.972 262 T HN 0.992 nan 8.240 nan 0.000 0.447 263 G N 5.467 114.215 108.800 -0.087 0.000 2.591 263 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.298 263 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.298 263 G C 0.345 175.163 174.900 -0.137 0.000 1.195 263 G CA 0.723 45.770 45.100 -0.088 0.000 0.989 263 G HN 0.941 nan 8.290 nan 0.000 0.551 264 D N 0.123 120.453 120.400 -0.117 0.000 2.388 264 D HA 0.327 4.966 4.640 -0.000 0.000 0.221 264 D C 1.009 177.229 176.300 -0.134 0.000 1.133 264 D CA 0.241 54.171 54.000 -0.117 0.000 0.831 264 D CB 0.131 40.898 40.800 -0.055 0.000 0.962 264 D HN 0.531 nan 8.370 nan 0.000 0.502 265 M N 0.796 120.280 119.600 -0.193 0.000 2.508 265 M HA 0.422 4.902 4.480 -0.000 0.000 0.327 265 M C -1.854 174.309 176.300 -0.228 0.000 1.160 265 M CA -0.618 54.651 55.300 -0.052 0.000 0.980 265 M CB 1.971 34.612 32.600 0.069 0.000 1.693 265 M HN -0.161 nan 8.290 nan 0.000 0.452 266 Y N 1.677 122.093 120.300 0.193 0.000 2.376 266 Y HA 0.384 4.934 4.550 -0.000 0.000 0.340 266 Y C -0.327 175.736 175.900 0.273 0.000 0.965 266 Y CA -0.691 57.535 58.100 0.209 0.000 1.078 266 Y CB 1.709 40.259 38.460 0.151 0.000 1.193 266 Y HN 0.572 nan 8.280 nan 0.000 0.452 267 Q N 2.015 122.091 119.800 0.460 0.000 2.296 267 Q HA 0.543 4.883 4.340 -0.000 0.000 0.257 267 Q C 0.039 176.334 176.000 0.491 0.000 0.942 267 Q CA -0.183 55.891 55.803 0.452 0.000 0.939 267 Q CB 1.166 30.177 28.738 0.455 0.000 1.198 267 Q HN 0.897 nan 8.270 nan 0.000 0.429 268 G N 2.773 111.835 108.800 0.437 0.000 2.641 268 G HA2 0.476 4.436 3.960 -0.000 0.000 0.239 268 G HA3 0.476 4.436 3.960 -0.000 0.000 0.239 268 G C -0.896 174.179 174.900 0.291 0.000 1.402 268 G CA -0.805 44.579 45.100 0.474 0.000 1.046 268 G HN 0.596 nan 8.290 nan 0.000 0.565 269 L N 1.116 122.485 121.223 0.245 0.000 2.270 269 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 269 L C 1.384 178.311 176.870 0.095 0.000 1.059 269 L CA 0.432 55.292 54.840 0.033 0.000 0.839 269 L CB 0.466 42.537 42.059 0.020 0.000 1.221 269 L HN 1.036 nan 8.230 nan 0.000 0.431 270 G N 2.134 110.956 108.800 0.037 0.000 4.039 270 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 270 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 270 G C 0.009 174.961 174.900 0.087 0.000 1.391 270 G CA -0.174 44.943 45.100 0.029 0.000 0.920 270 G HN 0.521 nan 8.290 nan 0.000 0.599 271 W N 2.518 123.948 121.300 0.216 0.000 2.170 271 W HA 0.551 5.211 4.660 -0.000 0.000 0.342 271 W C 0.823 177.483 176.519 0.236 0.000 1.294 271 W CA -0.144 57.322 57.345 0.202 0.000 1.246 271 W CB 0.379 29.933 29.460 0.156 0.000 1.156 271 W HN 0.343 nan 8.180 nan 0.000 0.572 272 E N 1.816 122.350 120.200 0.557 0.000 2.227 272 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 272 E C -0.816 176.094 176.600 0.517 0.000 0.907 272 E CA -1.138 55.563 56.400 0.502 0.000 0.786 272 E CB 1.657 31.630 29.700 0.455 0.000 1.191 272 E HN 0.177 nan 8.360 nan 0.000 0.411 273 M N 2.064 121.919 119.600 0.426 0.000 2.518 273 M HA 0.467 4.947 4.480 -0.000 0.000 0.300 273 M C -1.509 175.026 176.300 0.391 0.000 1.175 273 M CA -0.376 55.114 55.300 0.316 0.000 0.890 273 M CB 1.709 34.423 32.600 0.190 0.000 1.710 273 M HN 0.303 nan 8.290 nan 0.000 0.453 274 L N 0.477 121.893 121.223 0.321 0.000 2.350 274 L HA 0.556 4.896 4.340 -0.000 0.000 0.260 274 L C -0.743 176.290 176.870 0.273 0.000 1.015 274 L CA -0.720 54.314 54.840 0.323 0.000 0.821 274 L CB 1.790 43.958 42.059 0.181 0.000 1.370 274 L HN 0.537 nan 8.230 nan 0.000 0.416 275 D N 1.030 121.577 120.400 0.245 0.000 2.425 275 D HA -0.032 4.608 4.640 -0.000 0.000 0.247 275 D C -0.867 175.563 176.300 0.217 0.000 1.147 275 D CA 0.212 54.321 54.000 0.181 0.000 0.879 275 D CB 1.041 41.920 40.800 0.131 0.000 1.179 275 D HN 0.344 nan 8.370 nan 0.000 0.456 276 W N 4.952 126.305 121.300 0.088 0.000 2.365 276 W HA 0.259 4.919 4.660 -0.000 0.000 0.316 276 W C -2.251 174.316 176.519 0.080 0.000 1.164 276 W CA -1.827 55.588 57.345 0.117 0.000 1.204 276 W CB 1.055 30.604 29.460 0.149 0.000 1.213 276 W HN 0.230 nan 8.180 nan 0.000 0.539 277 P HA 0.104 nan 4.420 nan 0.000 0.275 277 P C -0.320 176.642 177.300 -0.562 0.000 1.227 277 P CA 0.013 62.376 63.100 -1.230 0.000 0.781 277 P CB 1.445 32.605 31.700 -0.900 0.000 0.906 278 V N 0.121 119.707 119.914 -0.546 0.000 2.973 278 V HA 0.480 4.600 4.120 -0.000 0.000 0.314 278 V C 0.176 175.967 176.094 -0.505 0.000 1.066 278 V CA -1.056 61.020 62.300 -0.374 0.000 1.021 278 V CB 1.121 32.723 31.823 -0.369 0.000 1.076 278 V HN 0.522 nan 8.190 nan 0.000 0.462 279 N N 3.381 121.823 118.700 -0.430 0.000 2.408 279 N HA 0.418 5.157 4.740 -0.000 0.000 0.257 279 N C -1.318 173.804 175.510 -0.646 0.000 1.064 279 N CA -1.919 50.850 53.050 -0.468 0.000 0.952 279 N CB 1.374 39.681 38.487 -0.301 0.000 1.093 279 N HN 0.530 nan 8.380 nan 0.000 0.490 280 P HA -0.122 nan 4.420 nan 0.000 0.215 280 P C 0.139 177.079 177.300 -0.600 0.000 1.153 280 P CA 1.317 63.741 63.100 -1.127 0.000 0.853 280 P CB 0.303 31.016 31.700 -1.645 0.000 0.788 281 D N -0.475 119.667 120.400 -0.431 0.000 2.182 281 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 281 D C 2.246 178.414 176.300 -0.220 0.000 0.986 281 D CA 1.385 55.227 54.000 -0.265 0.000 0.847 281 D CB -0.582 40.099 40.800 -0.199 0.000 0.942 281 D HN 0.124 nan 8.370 nan 0.000 0.467 282 S N -0.078 115.475 115.700 -0.245 0.000 2.345 282 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 282 S C 2.028 176.538 174.600 -0.151 0.000 1.031 282 S CA 1.060 59.152 58.200 -0.180 0.000 0.996 282 S CB -0.307 62.784 63.200 -0.182 0.000 0.882 282 S HN 0.423 nan 8.310 nan 0.000 0.445 283 I N -0.714 119.726 120.570 -0.216 0.000 2.394 283 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 283 I C 2.066 178.147 176.117 -0.061 0.000 1.136 283 I CA 1.292 62.523 61.300 -0.116 0.000 1.425 283 I CB -0.568 37.277 38.000 -0.259 0.000 1.079 283 I HN 0.251 nan 8.210 nan 0.000 0.425 284 I N 1.919 122.403 120.570 -0.144 0.000 2.133 284 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 284 I C 2.355 178.425 176.117 -0.077 0.000 1.074 284 I CA 1.520 62.757 61.300 -0.105 0.000 1.342 284 I CB -0.655 37.267 38.000 -0.131 0.000 1.053 284 I HN 0.256 nan 8.210 nan 0.000 0.404 285 N N 1.150 119.798 118.700 -0.087 0.000 2.120 285 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 285 N C 1.866 177.347 175.510 -0.049 0.000 1.024 285 N CA 1.603 54.614 53.050 -0.066 0.000 0.852 285 N CB -0.829 37.615 38.487 -0.071 0.000 1.003 285 N HN 0.411 nan 8.380 nan 0.000 0.424 286 G N -0.090 108.686 108.800 -0.040 0.000 2.509 286 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 286 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 286 G C 1.509 176.405 174.900 -0.006 0.000 1.124 286 G CA 1.185 46.275 45.100 -0.015 0.000 0.776 286 G HN 0.500 nan 8.290 nan 0.000 0.547 287 S N -0.418 115.278 115.700 -0.005 0.000 2.527 287 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 287 S C 0.775 175.337 174.600 -0.062 0.000 0.985 287 S CA -0.008 58.176 58.200 -0.025 0.000 0.921 287 S CB 0.023 63.208 63.200 -0.025 0.000 0.772 287 S HN 0.288 nan 8.310 nan 0.000 0.529 288 D N 1.920 122.288 120.400 -0.054 0.000 2.424 288 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 288 D C 0.328 176.594 176.300 -0.058 0.000 1.134 288 D CA -0.005 53.964 54.000 -0.052 0.000 0.881 288 D CB 0.604 41.380 40.800 -0.041 0.000 1.191 288 D HN 0.070 nan 8.370 nan 0.000 0.445 289 N N 2.793 121.459 118.700 -0.057 0.000 2.364 289 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 289 N C 1.581 177.068 175.510 -0.038 0.000 1.022 289 N CA 0.668 53.681 53.050 -0.061 0.000 0.883 289 N CB -0.090 38.369 38.487 -0.047 0.000 0.965 289 N HN 0.627 nan 8.380 nan 0.000 0.438 290 K N 0.307 120.691 120.400 -0.027 0.000 2.209 290 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 290 K C 1.598 178.186 176.600 -0.019 0.000 1.048 290 K CA 1.002 57.279 56.287 -0.016 0.000 0.940 290 K CB -0.010 32.483 32.500 -0.013 0.000 0.729 290 K HN 0.179 nan 8.250 nan 0.000 0.451 291 I N 0.926 121.477 120.570 -0.031 0.000 2.899 291 I HA 0.012 4.182 4.170 -0.000 0.000 0.257 291 I C 2.563 178.654 176.117 -0.043 0.000 1.115 291 I CA 0.529 61.810 61.300 -0.032 0.000 1.451 291 I CB -0.206 37.774 38.000 -0.033 0.000 1.251 291 I HN 0.182 nan 8.210 nan 0.000 0.456 292 A N 1.152 123.931 122.820 -0.068 0.000 1.978 292 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 292 A C 2.077 179.576 177.584 -0.141 0.000 1.170 292 A CA 1.470 53.434 52.037 -0.122 0.000 0.636 292 A CB -0.657 18.235 19.000 -0.180 0.000 0.810 292 A HN 0.445 nan 8.150 nan 0.000 0.448 293 L N -1.071 120.102 121.223 -0.083 0.000 2.640 293 L HA 0.289 4.629 4.340 -0.000 0.000 0.230 293 L C 1.061 177.948 176.870 0.028 0.000 1.123 293 L CA -0.137 54.693 54.840 -0.017 0.000 0.900 293 L CB -0.209 41.853 42.059 0.005 0.000 1.146 293 L HN 0.344 nan 8.230 nan 0.000 0.484 294 A N 0.846 123.671 122.820 0.008 0.000 2.340 294 A HA 0.658 4.978 4.320 -0.000 0.000 0.268 294 A C 0.523 178.111 177.584 0.005 0.000 1.100 294 A CA -0.204 51.845 52.037 0.021 0.000 0.803 294 A CB 0.457 19.459 19.000 0.003 0.000 1.043 294 A HN 0.211 nan 8.150 nan 0.000 0.488 295 A N 2.569 125.395 122.820 0.010 0.000 2.477 295 A HA 0.529 4.849 4.320 -0.000 0.000 0.246 295 A C 0.494 177.977 177.584 -0.168 0.000 1.078 295 A CA 0.070 52.034 52.037 -0.121 0.000 0.770 295 A CB 0.059 18.918 19.000 -0.235 0.000 1.011 295 A HN 0.784 nan 8.150 nan 0.000 0.494 296 R N 2.490 122.867 120.500 -0.205 0.000 2.673 296 R HA 0.442 4.782 4.340 -0.000 0.000 0.281 296 R C -3.108 173.061 176.300 -0.218 0.000 0.991 296 R CA -1.985 54.012 56.100 -0.171 0.000 0.896 296 R CB 2.103 32.347 30.300 -0.094 0.000 1.201 296 R HN 0.480 nan 8.270 nan 0.000 0.457 297 P HA 0.044 nan 4.420 nan 0.000 0.271 297 P C -0.208 177.031 177.300 -0.102 0.000 1.216 297 P CA -0.252 62.745 63.100 -0.173 0.000 0.771 297 P CB 0.767 32.395 31.700 -0.120 0.000 0.864 298 V N 0.262 120.119 119.914 -0.095 0.000 2.581 298 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 298 V C -0.096 176.110 176.094 0.186 0.000 1.041 298 V CA -1.062 61.252 62.300 0.024 0.000 0.907 298 V CB 1.812 33.540 31.823 -0.159 0.000 0.994 298 V HN 0.444 nan 8.190 nan 0.000 0.442 299 K N 3.423 123.987 120.400 0.273 0.000 2.265 299 K HA 0.772 5.092 4.320 -0.000 0.000 0.267 299 K C 0.097 176.926 176.600 0.382 0.000 0.994 299 K CA -0.341 56.109 56.287 0.271 0.000 0.860 299 K CB 1.491 34.077 32.500 0.144 0.000 1.099 299 K HN 1.189 nan 8.250 nan 0.000 0.448 300 A N 5.098 128.111 122.820 0.323 0.000 2.498 300 A HA 0.215 4.535 4.320 -0.000 0.000 0.239 300 A C -0.045 177.490 177.584 -0.082 0.000 1.068 300 A CA -0.102 51.877 52.037 -0.096 0.000 0.766 300 A CB -0.122 18.763 19.000 -0.190 0.000 1.003 300 A HN 0.813 nan 8.150 nan 0.000 0.497 301 I N 2.597 123.054 120.570 -0.190 0.000 2.306 301 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 301 I C -0.219 175.807 176.117 -0.151 0.000 1.036 301 I CA 0.073 61.312 61.300 -0.100 0.000 1.221 301 I CB 1.152 39.121 38.000 -0.051 0.000 1.385 301 I HN 0.531 nan 8.210 nan 0.000 0.472 302 T N 6.440 120.937 114.554 -0.095 0.000 2.893 302 T HA 0.406 4.756 4.350 -0.000 0.000 0.324 302 T C -1.747 172.917 174.700 -0.060 0.000 1.082 302 T CA -0.983 61.066 62.100 -0.086 0.000 0.983 302 T CB 0.734 69.568 68.868 -0.057 0.000 1.005 302 T HN 0.446 nan 8.240 nan 0.000 0.475 303 P HA 0.526 nan 4.420 nan 0.000 0.280 303 P C -3.027 174.191 177.300 -0.136 0.000 1.272 303 P CA -2.089 60.955 63.100 -0.093 0.000 0.819 303 P CB 0.003 31.662 31.700 -0.069 0.000 1.122 304 P HA 0.059 nan 4.420 nan 0.000 0.265 304 P C -0.281 176.868 177.300 -0.252 0.000 1.193 304 P CA 0.382 63.295 63.100 -0.312 0.000 0.765 304 P CB -0.097 31.252 31.700 -0.585 0.000 0.823 305 T N 5.428 119.842 114.554 -0.234 0.000 2.870 305 T HA 0.230 4.580 4.350 -0.000 0.000 0.300 305 T C -2.097 172.477 174.700 -0.210 0.000 0.989 305 T CA -0.964 61.022 62.100 -0.190 0.000 1.139 305 T CB -0.248 68.508 68.868 -0.187 0.000 0.920 305 T HN 0.283 nan 8.240 nan 0.000 0.537 306 P HA 0.221 nan 4.420 nan 0.000 0.270 306 P C -0.502 176.723 177.300 -0.126 0.000 1.223 306 P CA -0.507 62.513 63.100 -0.133 0.000 0.785 306 P CB 0.278 31.922 31.700 -0.094 0.000 0.923 307 A N 2.356 125.114 122.820 -0.103 0.000 2.592 307 A HA 0.034 4.354 4.320 -0.000 0.000 0.250 307 A C 0.183 177.710 177.584 -0.094 0.000 1.017 307 A CA 0.308 52.290 52.037 -0.091 0.000 0.794 307 A CB -0.877 18.083 19.000 -0.068 0.000 0.917 307 A HN 0.369 nan 8.150 nan 0.000 0.515 308 V N 6.293 126.143 119.914 -0.107 0.000 2.406 308 V HA 0.133 4.253 4.120 -0.000 0.000 0.272 308 V C 1.533 177.585 176.094 -0.069 0.000 1.043 308 V CA -0.536 61.708 62.300 -0.093 0.000 0.915 308 V CB 0.977 32.728 31.823 -0.119 0.000 0.988 308 V HN 1.034 nan 8.190 nan 0.000 0.466 309 R N 3.802 124.269 120.500 -0.055 0.000 2.081 309 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 309 R C 1.337 177.618 176.300 -0.032 0.000 1.131 309 R CA 1.385 57.455 56.100 -0.050 0.000 0.960 309 R CB -0.316 29.956 30.300 -0.045 0.000 0.856 309 R HN 0.725 nan 8.270 nan 0.000 0.436 310 A N 2.013 124.839 122.820 0.011 0.000 3.026 310 A HA 0.242 4.562 4.320 -0.000 0.000 0.272 310 A C -0.426 177.243 177.584 0.142 0.000 1.782 310 A CA 0.160 52.254 52.037 0.095 0.000 1.451 310 A CB -0.079 19.001 19.000 0.133 0.000 1.081 310 A HN 0.060 nan 8.150 nan 0.000 0.611 311 S N 0.691 116.444 115.700 0.088 0.000 2.549 311 S HA 0.476 4.946 4.470 -0.000 0.000 0.280 311 S C -0.976 173.694 174.600 0.116 0.000 1.109 311 S CA -0.552 57.712 58.200 0.107 0.000 0.905 311 S CB 1.113 64.295 63.200 -0.031 0.000 1.081 311 S HN 0.693 nan 8.310 nan 0.000 0.477 312 W N 4.781 126.109 121.300 0.047 0.000 2.357 312 W HA 0.516 5.176 4.660 -0.000 0.000 0.317 312 W C -1.689 174.695 176.519 -0.226 0.000 1.101 312 W CA -0.468 56.847 57.345 -0.050 0.000 1.380 312 W CB 0.395 29.935 29.460 0.134 0.000 1.266 312 W HN 0.324 nan 8.180 nan 0.000 0.419 313 V N 7.584 127.062 119.914 -0.726 0.000 2.435 313 V HA 0.414 4.534 4.120 -0.000 0.000 0.290 313 V C -0.031 175.611 176.094 -0.752 0.000 1.030 313 V CA -0.320 61.506 62.300 -0.790 0.000 0.881 313 V CB 1.180 32.089 31.823 -1.522 0.000 0.983 313 V HN 0.649 nan 8.190 nan 0.000 0.445 314 H N 2.427 121.387 119.070 -0.183 0.000 2.981 314 H HA 0.887 5.443 4.556 -0.000 0.000 0.327 314 H C -1.287 174.280 175.328 0.399 0.000 1.342 314 H CA -1.273 54.801 56.048 0.043 0.000 1.123 314 H CB 2.156 31.967 29.762 0.083 0.000 1.851 314 H HN 0.452 nan 8.280 nan 0.000 0.531 315 K N 1.285 121.774 120.400 0.148 0.000 2.575 315 K HA 0.257 4.577 4.320 -0.000 0.000 0.255 315 K C -1.357 175.333 176.600 0.149 0.000 0.953 315 K CA -0.067 56.266 56.287 0.076 0.000 0.840 315 K CB 2.064 34.604 32.500 0.066 0.000 1.303 315 K HN 0.914 nan 8.250 nan 0.000 0.438 316 T N 0.072 114.737 114.554 0.185 0.000 2.922 316 T HA 0.840 5.190 4.350 -0.000 0.000 0.285 316 T C 0.331 175.128 174.700 0.163 0.000 1.005 316 T CA -0.408 61.844 62.100 0.254 0.000 1.061 316 T CB 1.531 70.477 68.868 0.130 0.000 1.007 316 T HN 0.630 nan 8.240 nan 0.000 0.502 317 G N -0.326 108.577 108.800 0.173 0.000 2.733 317 G HA2 0.748 4.708 3.960 -0.000 0.000 0.297 317 G HA3 0.748 4.708 3.960 -0.000 0.000 0.297 317 G C -1.498 173.497 174.900 0.158 0.000 1.422 317 G CA -0.621 44.580 45.100 0.169 0.000 0.942 317 G HN 1.151 nan 8.290 nan 0.000 0.510 318 A N 0.600 123.511 122.820 0.152 0.000 2.574 318 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 318 A C 0.042 177.717 177.584 0.151 0.000 1.062 318 A CA 0.084 52.216 52.037 0.157 0.000 0.686 318 A CB 1.619 20.678 19.000 0.098 0.000 1.285 318 A HN 1.778 nan 8.150 nan 0.000 0.403 319 T N -1.682 112.997 114.554 0.209 0.000 2.804 319 T HA 0.642 4.992 4.350 -0.000 0.000 0.272 319 T C 1.429 176.234 174.700 0.176 0.000 0.986 319 T CA 0.182 62.383 62.100 0.168 0.000 0.999 319 T CB 0.864 69.876 68.868 0.239 0.000 1.307 319 T HN 1.523 nan 8.240 nan 0.000 0.586 320 G N -0.038 108.851 108.800 0.148 0.000 2.476 320 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 320 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 320 G C 1.204 176.191 174.900 0.145 0.000 1.164 320 G CA 0.691 45.867 45.100 0.127 0.000 0.768 320 G HN 1.161 nan 8.290 nan 0.000 0.560 321 G N -1.347 107.574 108.800 0.202 0.000 3.453 321 G HA2 0.491 4.451 3.960 -0.000 0.000 0.263 321 G HA3 0.491 4.451 3.960 -0.000 0.000 0.263 321 G C -0.449 174.373 174.900 -0.129 0.000 1.060 321 G CA -0.496 44.628 45.100 0.040 0.000 0.793 321 G HN 0.212 nan 8.290 nan 0.000 0.532 322 F N -0.762 119.311 119.950 0.204 0.000 2.613 322 F HA 0.706 5.233 4.527 -0.000 0.000 0.314 322 F C 0.270 176.206 175.800 0.226 0.000 1.075 322 F CA -1.008 57.150 58.000 0.263 0.000 0.945 322 F CB 2.514 41.685 39.000 0.285 0.000 1.310 322 F HN 0.015 nan 8.300 nan 0.000 0.467 323 G N 0.781 109.852 108.800 0.452 0.000 2.733 323 G HA2 0.552 4.512 3.960 -0.000 0.000 0.289 323 G HA3 0.552 4.512 3.960 -0.000 0.000 0.289 323 G C -1.676 173.389 174.900 0.274 0.000 1.473 323 G CA -0.750 44.505 45.100 0.259 0.000 1.123 323 G HN 0.714 nan 8.290 nan 0.000 0.544 324 S N 0.764 116.600 115.700 0.227 0.000 2.599 324 S HA 0.856 5.326 4.470 -0.000 0.000 0.294 324 S C -1.400 173.383 174.600 0.305 0.000 1.094 324 S CA -1.047 57.305 58.200 0.254 0.000 0.931 324 S CB 2.477 65.822 63.200 0.241 0.000 1.093 324 S HN 1.039 nan 8.310 nan 0.000 0.488 325 Y N 0.353 120.755 120.300 0.170 0.000 2.442 325 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 325 Y C -1.903 174.148 175.900 0.251 0.000 1.100 325 Y CA -0.815 57.401 58.100 0.195 0.000 1.034 325 Y CB 1.402 39.972 38.460 0.184 0.000 1.285 325 Y HN 0.752 nan 8.280 nan 0.000 0.440 326 V N 4.702 124.470 119.914 -0.244 0.000 2.680 326 V HA 1.002 5.122 4.120 -0.000 0.000 0.309 326 V C -0.689 175.172 176.094 -0.389 0.000 1.052 326 V CA -0.248 61.998 62.300 -0.089 0.000 0.908 326 V CB 1.477 33.497 31.823 0.328 0.000 1.001 326 V HN 0.994 nan 8.190 nan 0.000 0.431 327 A N 4.307 126.952 122.820 -0.292 0.000 2.589 327 A HA 0.998 5.318 4.320 -0.000 0.000 0.296 327 A C -1.346 175.965 177.584 -0.455 0.000 1.062 327 A CA -0.510 51.188 52.037 -0.564 0.000 0.686 327 A CB 1.757 20.305 19.000 -0.753 0.000 1.282 327 A HN 1.504 nan 8.150 nan 0.000 0.404 328 F N -0.810 118.691 119.950 -0.748 0.000 2.693 328 F HA 0.812 5.339 4.527 -0.000 0.000 0.309 328 F C -1.528 173.927 175.800 -0.575 0.000 1.129 328 F CA -1.205 56.440 58.000 -0.592 0.000 0.948 328 F CB 1.159 39.877 39.000 -0.471 0.000 1.315 328 F HN 0.311 nan 8.300 nan 0.000 0.447 329 I N 2.195 122.600 120.570 -0.275 0.000 2.437 329 I HA 0.356 4.526 4.170 -0.000 0.000 0.279 329 I C -2.170 173.846 176.117 -0.169 0.000 1.028 329 I CA -1.854 59.252 61.300 -0.323 0.000 1.142 329 I CB 1.628 39.279 38.000 -0.580 0.000 1.266 329 I HN 0.360 nan 8.210 nan 0.000 0.461 330 P HA -0.249 nan 4.420 nan 0.000 0.216 330 P C 1.384 178.617 177.300 -0.112 0.000 1.157 330 P CA 1.553 64.611 63.100 -0.070 0.000 0.880 330 P CB 0.177 31.846 31.700 -0.052 0.000 0.791 331 E N -0.140 119.991 120.200 -0.115 0.000 2.153 331 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 331 E C 1.431 177.956 176.600 -0.124 0.000 0.988 331 E CA 1.153 57.493 56.400 -0.098 0.000 0.811 331 E CB -0.684 28.982 29.700 -0.058 0.000 0.746 331 E HN 0.101 nan 8.360 nan 0.000 0.466 332 K N 0.403 120.693 120.400 -0.184 0.000 2.444 332 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 332 K C 0.033 176.519 176.600 -0.190 0.000 1.024 332 K CA 0.257 56.428 56.287 -0.194 0.000 1.077 332 K CB 0.316 32.651 32.500 -0.275 0.000 0.833 332 K HN 0.147 nan 8.250 nan 0.000 0.517 333 E N 0.594 120.690 120.200 -0.173 0.000 2.360 333 E HA -0.228 4.121 4.350 -0.000 0.000 0.238 333 E C -0.844 175.656 176.600 -0.167 0.000 1.186 333 E CA 0.486 56.785 56.400 -0.170 0.000 0.719 333 E CB -1.347 28.250 29.700 -0.171 0.000 1.236 333 E HN 0.124 nan 8.360 nan 0.000 0.386 334 L N -1.009 120.121 121.223 -0.155 0.000 2.422 334 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 334 L C 0.038 176.849 176.870 -0.099 0.000 0.984 334 L CA 0.450 55.222 54.840 -0.114 0.000 0.819 334 L CB 2.192 44.166 42.059 -0.142 0.000 1.330 334 L HN 0.082 nan 8.230 nan 0.000 0.410 335 G N 3.496 112.268 108.800 -0.047 0.000 2.506 335 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 335 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 335 G C -2.294 172.615 174.900 0.015 0.000 1.425 335 G CA -0.311 44.768 45.100 -0.035 0.000 0.788 335 G HN 0.870 nan 8.290 nan 0.000 0.490 336 I N -0.306 120.281 120.570 0.027 0.000 2.775 336 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 336 I C -1.399 174.790 176.117 0.121 0.000 1.287 336 I CA -0.917 60.441 61.300 0.098 0.000 1.029 336 I CB 2.229 40.313 38.000 0.141 0.000 1.282 336 I HN 0.431 nan 8.210 nan 0.000 0.426 337 V N 7.408 127.424 119.914 0.171 0.000 2.540 337 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 337 V C -0.455 175.778 176.094 0.232 0.000 1.035 337 V CA -0.448 61.972 62.300 0.199 0.000 0.873 337 V CB 1.872 33.820 31.823 0.207 0.000 0.992 337 V HN 0.649 nan 8.190 nan 0.000 0.428 338 M N 6.090 125.843 119.600 0.255 0.000 2.093 338 M HA 0.590 5.070 4.480 -0.000 0.000 0.297 338 M C -1.361 175.063 176.300 0.207 0.000 0.938 338 M CA -0.115 55.346 55.300 0.269 0.000 0.920 338 M CB 1.821 34.635 32.600 0.358 0.000 1.517 338 M HN 0.381 nan 8.290 nan 0.000 0.427 339 L N 2.864 124.116 121.223 0.049 0.000 2.341 339 L HA 1.005 5.345 4.340 -0.000 0.000 0.278 339 L C -0.394 176.369 176.870 -0.178 0.000 1.005 339 L CA -0.626 54.104 54.840 -0.182 0.000 0.818 339 L CB 1.888 43.514 42.059 -0.722 0.000 1.259 339 L HN 0.809 nan 8.230 nan 0.000 0.418 340 A N 1.831 124.783 122.820 0.219 0.000 2.556 340 A HA 0.599 4.919 4.320 -0.000 0.000 0.294 340 A C -0.572 177.399 177.584 0.645 0.000 1.091 340 A CA -0.737 51.576 52.037 0.460 0.000 0.704 340 A CB 1.408 20.675 19.000 0.444 0.000 1.300 340 A HN 0.739 nan 8.150 nan 0.000 0.406 341 N N 0.702 119.688 118.700 0.476 0.000 2.376 341 N HA 0.162 4.902 4.740 -0.000 0.000 0.249 341 N C -0.417 175.082 175.510 -0.018 0.000 1.140 341 N CA -0.120 52.901 53.050 -0.048 0.000 0.870 341 N CB 0.380 38.797 38.487 -0.115 0.000 1.124 341 N HN 0.598 nan 8.380 nan 0.000 0.505 342 K N 0.216 120.717 120.400 0.168 0.000 2.468 342 K HA 0.256 4.576 4.320 -0.000 0.000 0.252 342 K C -1.255 175.523 176.600 0.296 0.000 0.932 342 K CA -0.704 55.696 56.287 0.188 0.000 0.794 342 K CB 1.267 33.877 32.500 0.182 0.000 1.241 342 K HN -0.113 nan 8.250 nan 0.000 0.428 343 N N 4.152 122.984 118.700 0.219 0.000 2.549 343 N HA 0.047 4.787 4.740 -0.000 0.000 0.267 343 N C -1.278 174.353 175.510 0.201 0.000 1.182 343 N CA -0.111 53.055 53.050 0.193 0.000 1.019 343 N CB -0.334 38.236 38.487 0.138 0.000 1.380 343 N HN 0.445 nan 8.380 nan 0.000 0.505 344 Y N 1.157 121.507 120.300 0.084 0.000 2.354 344 Y HA 0.705 5.255 4.550 -0.000 0.000 0.322 344 Y C -2.272 173.655 175.900 0.045 0.000 1.253 344 Y CA -2.974 55.160 58.100 0.056 0.000 1.272 344 Y CB -0.172 38.317 38.460 0.049 0.000 1.255 344 Y HN 0.262 nan 8.280 nan 0.000 0.500 345 P HA -0.003 nan 4.420 nan 0.000 0.266 345 P C -0.011 177.203 177.300 -0.143 0.000 1.195 345 P CA 0.143 63.226 63.100 -0.029 0.000 0.768 345 P CB 0.731 32.448 31.700 0.029 0.000 0.838 346 N N 3.992 122.604 118.700 -0.147 0.000 2.069 346 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 346 N C -0.919 174.492 175.510 -0.166 0.000 1.031 346 N CA 1.880 54.819 53.050 -0.185 0.000 0.852 346 N CB -1.937 36.472 38.487 -0.130 0.000 1.018 346 N HN 0.444 nan 8.380 nan 0.000 0.423 347 P HA -0.079 nan 4.420 nan 0.000 0.216 347 P C 1.152 178.430 177.300 -0.036 0.000 1.150 347 P CA 1.568 64.627 63.100 -0.068 0.000 0.843 347 P CB -0.107 31.568 31.700 -0.041 0.000 0.787 348 A N 0.081 122.908 122.820 0.012 0.000 1.940 348 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 348 A C 2.211 179.872 177.584 0.128 0.000 1.176 348 A CA 1.696 53.795 52.037 0.103 0.000 0.631 348 A CB -1.010 18.131 19.000 0.236 0.000 0.814 348 A HN 0.151 nan 8.150 nan 0.000 0.446 349 R N -0.762 119.748 120.500 0.017 0.000 2.062 349 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 349 R C 1.979 178.208 176.300 -0.118 0.000 1.128 349 R CA 1.404 57.493 56.100 -0.017 0.000 0.960 349 R CB -0.699 29.442 30.300 -0.265 0.000 0.855 349 R HN 0.364 nan 8.270 nan 0.000 0.432 350 V N 1.813 121.545 119.914 -0.303 0.000 2.427 350 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 350 V C 2.117 178.291 176.094 0.134 0.000 1.051 350 V CA 1.835 64.021 62.300 -0.190 0.000 1.048 350 V CB -0.534 31.196 31.823 -0.156 0.000 0.666 350 V HN 0.339 nan 8.190 nan 0.000 0.456 351 D N 0.440 120.894 120.400 0.091 0.000 2.097 351 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 351 D C 2.221 178.668 176.300 0.245 0.000 0.989 351 D CA 1.701 55.800 54.000 0.165 0.000 0.827 351 D CB 0.155 41.009 40.800 0.090 0.000 0.966 351 D HN 0.385 nan 8.370 nan 0.000 0.456 352 A N 1.133 124.065 122.820 0.185 0.000 1.908 352 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 352 A C 2.421 180.147 177.584 0.237 0.000 1.181 352 A CA 2.573 54.713 52.037 0.171 0.000 0.627 352 A CB -0.861 18.222 19.000 0.139 0.000 0.818 352 A HN 0.333 nan 8.150 nan 0.000 0.445 353 A N -0.998 122.031 122.820 0.350 0.000 1.877 353 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 353 A C 2.137 180.043 177.584 0.536 0.000 1.186 353 A CA 1.482 53.810 52.037 0.486 0.000 0.620 353 A CB -1.101 18.368 19.000 0.780 0.000 0.822 353 A HN 0.899 nan 8.150 nan 0.000 0.443 354 W N 0.661 122.198 121.300 0.396 0.000 2.318 354 W HA -0.248 4.412 4.660 -0.000 0.000 0.313 354 W C 1.895 178.550 176.519 0.227 0.000 1.221 354 W CA 2.227 59.745 57.345 0.289 0.000 1.266 354 W CB -0.322 29.171 29.460 0.055 0.000 1.150 354 W HN 0.393 nan 8.180 nan 0.000 0.496 355 Q N 0.592 120.398 119.800 0.010 0.000 2.096 355 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 355 Q C 2.279 178.201 176.000 -0.129 0.000 0.982 355 Q CA 2.101 57.827 55.803 -0.128 0.000 0.850 355 Q CB -0.832 27.925 28.738 0.031 0.000 0.901 355 Q HN 0.522 nan 8.270 nan 0.000 0.422 356 I N 0.160 120.721 120.570 -0.015 0.000 2.193 356 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 356 I C 2.318 178.425 176.117 -0.017 0.000 1.084 356 I CA 0.871 62.167 61.300 -0.007 0.000 1.365 356 I CB -0.312 37.714 38.000 0.044 0.000 1.064 356 I HN 0.123 nan 8.210 nan 0.000 0.410 357 L N 0.348 121.593 121.223 0.035 0.000 2.056 357 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 357 L C 2.324 179.176 176.870 -0.030 0.000 1.078 357 L CA 1.468 56.335 54.840 0.046 0.000 0.749 357 L CB -0.814 41.344 42.059 0.166 0.000 0.901 357 L HN 0.336 nan 8.230 nan 0.000 0.433 358 N N 0.491 119.052 118.700 -0.232 0.000 2.120 358 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 358 N C 1.808 177.228 175.510 -0.149 0.000 1.024 358 N CA 1.505 54.356 53.050 -0.332 0.000 0.852 358 N CB -0.034 37.792 38.487 -1.102 0.000 1.003 358 N HN 0.275 nan 8.380 nan 0.000 0.424 359 A N 0.130 122.860 122.820 -0.151 0.000 1.940 359 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 359 A C 2.087 179.662 177.584 -0.014 0.000 1.176 359 A CA 1.182 53.177 52.037 -0.070 0.000 0.631 359 A CB -0.618 18.338 19.000 -0.073 0.000 0.814 359 A HN 0.380 nan 8.150 nan 0.000 0.446 360 L N -0.578 120.652 121.223 0.012 0.000 2.529 360 L HA 0.040 4.380 4.340 -0.000 0.000 0.223 360 L C 1.679 178.643 176.870 0.158 0.000 1.113 360 L CA -0.166 54.731 54.840 0.095 0.000 0.861 360 L CB -0.202 41.930 42.059 0.123 0.000 1.012 360 L HN 0.549 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.854 119.800 0.090 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 361 Q CB 0.000 28.817 28.738 0.131 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481