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 2r9w_1_A 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 0.000 177.566 177.584 -0.031 0.000 1.274 4 A CA 0.000 52.066 52.037 0.048 0.000 0.836 4 A CB 0.000 19.062 19.000 0.104 0.000 0.831 5 P HA 0.201 nan 4.420 nan 0.000 0.264 5 P C 0.864 178.091 177.300 -0.121 0.000 1.193 5 P CA 0.051 63.065 63.100 -0.144 0.000 0.763 5 P CB 0.745 32.280 31.700 -0.275 0.000 0.810 6 Q N 2.172 121.932 119.800 -0.068 0.000 2.181 6 Q HA -0.281 4.045 4.340 -0.022 0.000 0.205 6 Q C 1.916 177.883 176.000 -0.054 0.000 0.980 6 Q CA 1.517 57.299 55.803 -0.035 0.000 0.862 6 Q CB -0.008 28.717 28.738 -0.022 0.000 0.905 6 Q HN 0.524 nan 8.270 nan 0.000 0.429 7 Q N 0.163 119.900 119.800 -0.105 0.000 2.061 7 Q HA -0.205 4.122 4.340 -0.022 0.000 0.204 7 Q C 1.978 177.888 176.000 -0.150 0.000 0.984 7 Q CA 1.726 57.454 55.803 -0.124 0.000 0.846 7 Q CB -0.143 28.499 28.738 -0.161 0.000 0.902 7 Q HN 0.528 nan 8.270 nan 0.000 0.421 8 I N 0.776 121.212 120.570 -0.223 0.000 2.179 8 I HA -0.270 3.887 4.170 -0.022 0.000 0.242 8 I C 2.309 178.379 176.117 -0.079 0.000 1.088 8 I CA 1.348 62.522 61.300 -0.210 0.000 1.357 8 I CB -0.486 37.306 38.000 -0.346 0.000 1.051 8 I HN 0.362 nan 8.210 nan 0.000 0.409 9 N N 1.118 119.852 118.700 0.056 0.000 2.036 9 N HA -0.244 4.483 4.740 -0.022 0.000 0.195 9 N C 1.497 177.100 175.510 0.156 0.000 1.037 9 N CA 2.044 55.229 53.050 0.225 0.000 0.855 9 N CB 0.005 38.640 38.487 0.246 0.000 1.033 9 N HN 0.195 nan 8.380 nan 0.000 0.423 10 D N -0.109 120.330 120.400 0.066 0.000 2.097 10 D HA -0.060 4.567 4.640 -0.022 0.000 0.197 10 D C 2.034 178.344 176.300 0.016 0.000 0.984 10 D CA 0.781 54.815 54.000 0.057 0.000 0.826 10 D CB -0.275 40.535 40.800 0.017 0.000 0.973 10 D HN 0.405 nan 8.370 nan 0.000 0.460 11 I N 0.502 121.045 120.570 -0.045 0.000 2.163 11 I HA -0.243 3.914 4.170 -0.022 0.000 0.243 11 I C 2.421 178.477 176.117 -0.101 0.000 1.085 11 I CA 0.698 61.956 61.300 -0.070 0.000 1.347 11 I CB -0.185 37.759 38.000 -0.094 0.000 1.044 11 I HN -0.109 nan 8.210 nan 0.000 0.408 12 V N 0.285 120.071 119.914 -0.212 0.000 2.261 12 V HA -0.322 3.785 4.120 -0.022 0.000 0.246 12 V C 2.343 178.305 176.094 -0.220 0.000 1.047 12 V CA 2.186 64.276 62.300 -0.350 0.000 1.015 12 V CB -0.966 30.304 31.823 -0.921 0.000 0.642 12 V HN 0.405 nan 8.190 nan 0.000 0.446 13 H N -0.202 118.834 119.070 -0.057 0.000 2.387 13 H HA -0.100 4.442 4.556 -0.022 0.000 0.299 13 H C 2.528 177.887 175.328 0.052 0.000 1.090 13 H CA 1.671 57.785 56.048 0.110 0.000 1.332 13 H CB -0.070 29.772 29.762 0.132 0.000 1.386 13 H HN 0.257 nan 8.280 nan 0.000 0.516 14 R N -0.550 120.020 120.500 0.118 0.000 2.148 14 R HA -0.063 4.263 4.340 -0.022 0.000 0.227 14 R C 1.831 178.142 176.300 0.018 0.000 1.103 14 R CA 1.674 57.811 56.100 0.060 0.000 0.983 14 R CB 0.089 30.412 30.300 0.038 0.000 0.874 14 R HN 0.298 nan 8.270 nan 0.000 0.451 15 T N 0.427 114.975 114.554 -0.011 0.000 2.901 15 T HA 0.080 4.417 4.350 -0.022 0.000 0.252 15 T C 1.675 176.324 174.700 -0.085 0.000 1.035 15 T CA 0.532 62.613 62.100 -0.031 0.000 1.142 15 T CB 0.149 69.002 68.868 -0.024 0.000 0.869 15 T HN 0.005 nan 8.240 nan 0.000 0.442 16 I N 1.994 122.471 120.570 -0.154 0.000 2.406 16 I HA -0.054 4.103 4.170 -0.022 0.000 0.249 16 I C 2.559 178.437 176.117 -0.398 0.000 1.122 16 I CA 1.188 62.273 61.300 -0.359 0.000 1.431 16 I CB -1.776 35.818 38.000 -0.676 0.000 1.087 16 I HN 0.249 nan 8.210 nan 0.000 0.424 17 T N 2.440 116.876 114.554 -0.196 0.000 2.635 17 T HA -0.108 4.229 4.350 -0.022 0.000 0.267 17 T C -0.269 174.366 174.700 -0.109 0.000 1.040 17 T CA 1.763 63.800 62.100 -0.106 0.000 1.156 17 T CB -1.509 67.414 68.868 0.091 0.000 0.863 17 T HN 0.230 nan 8.240 nan 0.000 0.430 18 P HA -0.002 nan 4.420 nan 0.000 0.217 18 P C 1.662 178.903 177.300 -0.097 0.000 1.150 18 P CA 0.485 63.549 63.100 -0.060 0.000 0.832 18 P CB -0.189 31.492 31.700 -0.031 0.000 0.787 19 L N -0.451 120.689 121.223 -0.138 0.000 1.989 19 L HA -0.166 4.160 4.340 -0.022 0.000 0.211 19 L C 2.245 178.964 176.870 -0.251 0.000 1.071 19 L CA 1.881 56.613 54.840 -0.181 0.000 0.749 19 L CB -1.245 40.692 42.059 -0.203 0.000 0.890 19 L HN -0.146 nan 8.230 nan 0.000 0.431 20 I N -0.669 119.721 120.570 -0.301 0.000 2.208 20 I HA -0.310 3.847 4.170 -0.022 0.000 0.245 20 I C 2.434 178.450 176.117 -0.167 0.000 1.097 20 I CA 1.517 62.648 61.300 -0.282 0.000 1.363 20 I CB -0.317 37.485 38.000 -0.330 0.000 1.051 20 I HN 0.394 nan 8.210 nan 0.000 0.413 21 E N 0.401 120.527 120.200 -0.123 0.000 2.031 21 E HA -0.268 4.069 4.350 -0.022 0.000 0.193 21 E C 2.259 178.821 176.600 -0.064 0.000 0.994 21 E CA 1.312 57.671 56.400 -0.068 0.000 0.800 21 E CB -0.056 29.619 29.700 -0.042 0.000 0.752 21 E HN 0.486 nan 8.360 nan 0.000 0.447 22 Q N -0.004 119.754 119.800 -0.070 0.000 2.084 22 Q HA -0.156 4.170 4.340 -0.022 0.000 0.202 22 Q C 1.923 177.891 176.000 -0.054 0.000 0.978 22 Q CA 1.059 56.832 55.803 -0.050 0.000 0.844 22 Q CB 0.131 28.844 28.738 -0.041 0.000 0.898 22 Q HN 0.169 nan 8.270 nan 0.000 0.426 23 Q N 0.143 119.883 119.800 -0.101 0.000 2.360 23 Q HA 0.069 4.396 4.340 -0.022 0.000 0.202 23 Q C -0.302 175.650 176.000 -0.080 0.000 0.915 23 Q CA 0.198 55.943 55.803 -0.097 0.000 0.943 23 Q CB 0.611 29.213 28.738 -0.226 0.000 1.064 23 Q HN 0.294 nan 8.270 nan 0.000 0.511 24 K N 0.779 121.131 120.400 -0.080 0.000 3.150 24 K HA -0.179 4.128 4.320 -0.022 0.000 0.267 24 K C -0.511 176.054 176.600 -0.058 0.000 1.028 24 K CA 0.280 56.534 56.287 -0.056 0.000 0.753 24 K CB -1.985 30.496 32.500 -0.032 0.000 1.288 24 K HN 0.275 nan 8.250 nan 0.000 0.473 25 I N 1.138 121.649 120.570 -0.097 0.000 2.452 25 I HA 0.009 4.165 4.170 -0.022 0.000 0.287 25 I C -0.910 175.203 176.117 -0.007 0.000 1.079 25 I CA -1.970 59.287 61.300 -0.071 0.000 1.387 25 I CB 0.784 38.676 38.000 -0.181 0.000 1.404 25 I HN 0.010 nan 8.210 nan 0.000 0.522 26 P HA 0.006 nan 4.420 nan 0.000 0.217 26 P C 0.365 177.762 177.300 0.163 0.000 1.151 26 P CA 0.509 63.623 63.100 0.025 0.000 0.828 26 P CB 0.314 31.929 31.700 -0.142 0.000 0.788 27 G N -1.308 107.626 108.800 0.222 0.000 2.733 27 G HA2 0.670 4.617 3.960 -0.022 0.000 0.297 27 G HA3 0.670 4.617 3.960 -0.022 0.000 0.297 27 G C -1.959 173.187 174.900 0.409 0.000 1.422 27 G CA -0.366 44.931 45.100 0.328 0.000 0.942 27 G HN 0.036 nan 8.290 nan 0.000 0.510 28 M N 1.135 121.013 119.600 0.462 0.000 2.413 28 M HA 0.717 5.184 4.480 -0.022 0.000 0.287 28 M C -1.400 175.225 176.300 0.542 0.000 1.186 28 M CA -0.530 55.012 55.300 0.403 0.000 0.927 28 M CB 2.295 34.997 32.600 0.170 0.000 1.715 28 M HN 1.042 nan 8.290 nan 0.000 0.478 29 A N 3.371 126.381 122.820 0.317 0.000 2.371 29 A HA 0.871 5.178 4.320 -0.022 0.000 0.311 29 A C -1.719 176.062 177.584 0.329 0.000 1.068 29 A CA -0.618 51.633 52.037 0.357 0.000 0.744 29 A CB 1.698 20.857 19.000 0.265 0.000 1.239 29 A HN 0.614 nan 8.150 nan 0.000 0.435 30 V N 1.054 121.264 119.914 0.493 0.000 2.656 30 V HA 0.784 4.891 4.120 -0.022 0.000 0.307 30 V C 0.138 176.516 176.094 0.473 0.000 1.051 30 V CA -0.265 62.301 62.300 0.443 0.000 0.893 30 V CB 1.810 33.918 31.823 0.475 0.000 0.999 30 V HN 1.372 nan 8.190 nan 0.000 0.426 31 A N 4.041 127.072 122.820 0.350 0.000 2.343 31 A HA 0.876 5.183 4.320 -0.022 0.000 0.316 31 A C -0.999 176.704 177.584 0.198 0.000 1.104 31 A CA -0.556 51.629 52.037 0.246 0.000 0.768 31 A CB 1.684 20.800 19.000 0.194 0.000 1.213 31 A HN 0.654 nan 8.150 nan 0.000 0.456 32 V N 4.088 124.130 119.914 0.213 0.000 2.398 32 V HA 0.342 4.449 4.120 -0.022 0.000 0.286 32 V C -0.537 175.666 176.094 0.181 0.000 1.026 32 V CA -0.530 61.889 62.300 0.200 0.000 0.868 32 V CB 1.410 33.374 31.823 0.236 0.000 0.982 32 V HN 0.695 nan 8.190 nan 0.000 0.443 33 I N 5.569 126.208 120.570 0.116 0.000 2.312 33 I HA 0.374 4.531 4.170 -0.022 0.000 0.290 33 I C -0.693 175.521 176.117 0.160 0.000 1.008 33 I CA -0.557 60.791 61.300 0.080 0.000 1.226 33 I CB 0.643 38.622 38.000 -0.035 0.000 1.371 33 I HN 0.668 nan 8.210 nan 0.000 0.468 34 Y N 5.794 126.162 120.300 0.114 0.000 2.346 34 Y HA 0.291 4.828 4.550 -0.022 0.000 0.332 34 Y C 0.437 176.387 175.900 0.083 0.000 0.985 34 Y CA -0.583 57.572 58.100 0.092 0.000 1.112 34 Y CB 1.247 39.769 38.460 0.104 0.000 1.170 34 Y HN 0.686 nan 8.280 nan 0.000 0.447 35 Q N 4.648 124.137 119.800 -0.517 0.000 2.434 35 Q HA -0.275 4.052 4.340 -0.022 0.000 0.299 35 Q C 1.123 177.040 176.000 -0.139 0.000 1.286 35 Q CA 1.244 56.843 55.803 -0.339 0.000 0.872 35 Q CB -1.557 26.977 28.738 -0.341 0.000 1.193 35 Q HN 1.395 nan 8.270 nan 0.000 0.466 36 G N -0.718 108.009 108.800 -0.121 0.000 2.212 36 G HA2 -0.348 3.598 3.960 -0.022 0.000 0.266 36 G HA3 -0.348 3.598 3.960 -0.022 0.000 0.266 36 G C 0.047 174.899 174.900 -0.080 0.000 0.978 36 G CA 0.780 45.819 45.100 -0.102 0.000 0.632 36 G HN 0.323 nan 8.290 nan 0.000 0.537 37 K N 1.406 121.781 120.400 -0.043 0.000 2.164 37 K HA 0.549 4.856 4.320 -0.022 0.000 0.258 37 K C -2.711 173.732 176.600 -0.261 0.000 0.951 37 K CA -1.973 54.231 56.287 -0.139 0.000 0.844 37 K CB 2.831 35.251 32.500 -0.133 0.000 1.099 37 K HN 0.075 nan 8.250 nan 0.000 0.435 38 P HA 0.223 nan 4.420 nan 0.000 0.292 38 P C -1.516 175.170 177.300 -1.024 0.000 1.283 38 P CA -0.447 62.304 63.100 -0.581 0.000 0.835 38 P CB 0.593 31.963 31.700 -0.551 0.000 1.017 39 Y N 1.376 121.392 120.300 -0.474 0.000 2.391 39 Y HA 0.459 4.996 4.550 -0.022 0.000 0.341 39 Y C -0.112 175.465 175.900 -0.537 0.000 0.965 39 Y CA -0.524 57.323 58.100 -0.422 0.000 1.067 39 Y CB 1.753 40.151 38.460 -0.103 0.000 1.199 39 Y HN 0.283 nan 8.280 nan 0.000 0.450 40 Y N 2.555 122.684 120.300 -0.286 0.000 2.446 40 Y HA 0.703 5.240 4.550 -0.021 0.000 0.338 40 Y C -1.005 174.462 175.900 -0.721 0.000 1.055 40 Y CA -1.660 56.286 58.100 -0.257 0.000 1.101 40 Y CB 1.431 39.805 38.460 -0.142 0.000 1.221 40 Y HN 0.394 nan 8.280 nan 0.000 0.460 41 F N 0.150 120.174 119.950 0.122 0.000 2.581 41 F HA 0.638 5.152 4.527 -0.022 0.000 0.311 41 F C -0.425 175.222 175.800 -0.255 0.000 1.113 41 F CA -0.951 56.922 58.000 -0.210 0.000 0.935 41 F CB 2.434 41.245 39.000 -0.315 0.000 1.232 41 F HN 0.395 nan 8.300 nan 0.000 0.445 42 T N -1.399 112.934 114.554 -0.368 0.000 2.909 42 T HA 0.656 4.993 4.350 -0.022 0.000 0.299 42 T C -1.530 172.982 174.700 -0.313 0.000 1.073 42 T CA -0.795 61.239 62.100 -0.109 0.000 0.999 42 T CB 1.864 70.743 68.868 0.019 0.000 1.098 42 T HN 0.598 nan 8.240 nan 0.000 0.477 43 W N 0.431 121.814 121.300 0.138 0.000 3.127 43 W HA 0.510 5.156 4.660 -0.023 0.000 0.330 43 W C 0.813 177.360 176.519 0.047 0.000 1.187 43 W CA -0.257 57.143 57.345 0.092 0.000 1.198 43 W CB 1.838 31.360 29.460 0.103 0.000 1.408 43 W HN 1.391 nan 8.180 nan 0.000 0.529 44 G N 1.415 110.318 108.800 0.172 0.000 2.539 44 G HA2 -0.306 3.641 3.960 -0.022 0.000 0.256 44 G HA3 -0.306 3.641 3.960 -0.022 0.000 0.256 44 G C -1.755 173.004 174.900 -0.234 0.000 1.233 44 G CA -0.205 44.922 45.100 0.046 0.000 0.936 44 G HN 0.499 nan 8.290 nan 0.000 0.571 45 Y N 0.296 120.684 120.300 0.148 0.000 2.376 45 Y HA 0.611 5.149 4.550 -0.019 0.000 0.340 45 Y C 1.309 177.309 175.900 0.167 0.000 0.965 45 Y CA 0.169 58.344 58.100 0.125 0.000 1.078 45 Y CB 1.982 40.479 38.460 0.062 0.000 1.193 45 Y HN 0.853 nan 8.280 nan 0.000 0.452 46 A N 1.215 124.197 122.820 0.270 0.000 1.970 46 A HA -0.024 4.283 4.320 -0.022 0.000 0.216 46 A C 0.230 178.031 177.584 0.362 0.000 1.170 46 A CA 1.481 53.655 52.037 0.228 0.000 0.645 46 A CB 0.056 19.119 19.000 0.106 0.000 0.816 46 A HN 0.638 nan 8.150 nan 0.000 0.447 47 D N -1.236 119.405 120.400 0.403 0.000 2.478 47 D HA 0.367 4.994 4.640 -0.022 0.000 0.240 47 D C 0.532 177.015 176.300 0.305 0.000 1.364 47 D CA -0.447 53.820 54.000 0.445 0.000 0.987 47 D CB 0.597 41.643 40.800 0.410 0.000 1.328 47 D HN 0.120 nan 8.370 nan 0.000 0.584 48 I N 2.108 122.804 120.570 0.209 0.000 2.179 48 I HA -0.201 3.956 4.170 -0.022 0.000 0.242 48 I C 2.442 178.495 176.117 -0.107 0.000 1.088 48 I CA 1.242 62.480 61.300 -0.104 0.000 1.357 48 I CB -0.037 37.799 38.000 -0.272 0.000 1.051 48 I HN 0.440 nan 8.210 nan 0.000 0.409 49 A N 0.740 123.548 122.820 -0.019 0.000 1.902 49 A HA -0.182 4.125 4.320 -0.022 0.000 0.217 49 A C 2.155 179.732 177.584 -0.012 0.000 1.181 49 A CA 1.533 53.544 52.037 -0.042 0.000 0.623 49 A CB -0.340 18.625 19.000 -0.058 0.000 0.818 49 A HN 0.360 nan 8.150 nan 0.000 0.443 50 K N -0.870 119.559 120.400 0.049 0.000 2.404 50 K HA 0.135 4.442 4.320 -0.022 0.000 0.194 50 K C -0.395 176.266 176.600 0.101 0.000 1.023 50 K CA 0.151 56.483 56.287 0.075 0.000 1.094 50 K CB 0.199 32.767 32.500 0.113 0.000 0.841 50 K HN 0.435 nan 8.250 nan 0.000 0.523 51 K N 1.295 121.750 120.400 0.093 0.000 3.069 51 K HA -0.160 4.147 4.320 -0.022 0.000 0.267 51 K C -0.737 176.091 176.600 0.380 0.000 1.082 51 K CA 0.546 56.941 56.287 0.180 0.000 0.782 51 K CB -1.052 31.517 32.500 0.115 0.000 1.230 51 K HN 0.181 nan 8.250 nan 0.000 0.488 52 Q N 0.639 120.648 119.800 0.348 0.000 2.294 52 Q HA 0.223 4.550 4.340 -0.022 0.000 0.257 52 Q C -2.144 173.985 176.000 0.215 0.000 0.955 52 Q CA -1.858 54.092 55.803 0.245 0.000 0.936 52 Q CB 0.918 29.770 28.738 0.191 0.000 1.188 52 Q HN 0.128 nan 8.270 nan 0.000 0.420 53 P HA 0.094 nan 4.420 nan 0.000 0.274 53 P C -0.178 177.106 177.300 -0.027 0.000 1.237 53 P CA -0.411 62.590 63.100 -0.166 0.000 0.793 53 P CB 0.869 32.472 31.700 -0.162 0.000 0.977 54 V N 2.372 122.284 119.914 -0.003 0.000 2.529 54 V HA 0.185 4.292 4.120 -0.022 0.000 0.292 54 V C 1.289 177.430 176.094 0.078 0.000 1.028 54 V CA 0.737 63.105 62.300 0.113 0.000 1.074 54 V CB 0.051 32.040 31.823 0.276 0.000 0.958 54 V HN 0.859 nan 8.190 nan 0.000 0.481 55 T N 1.524 116.125 114.554 0.079 0.000 2.858 55 T HA 0.354 4.691 4.350 -0.022 0.000 0.285 55 T C 0.532 175.259 174.700 0.046 0.000 1.052 55 T CA -0.722 61.397 62.100 0.031 0.000 1.009 55 T CB 1.622 70.485 68.868 -0.010 0.000 1.241 55 T HN 0.453 nan 8.240 nan 0.000 0.542 56 Q N -0.270 119.503 119.800 -0.045 0.000 2.437 56 Q HA -0.025 4.302 4.340 -0.022 0.000 0.210 56 Q C 1.404 177.337 176.000 -0.112 0.000 0.972 56 Q CA 0.835 56.561 55.803 -0.129 0.000 0.903 56 Q CB 0.035 28.586 28.738 -0.311 0.000 0.967 56 Q HN 0.474 nan 8.270 nan 0.000 0.486 57 Q N -0.613 119.140 119.800 -0.078 0.000 2.282 57 Q HA 0.109 4.436 4.340 -0.022 0.000 0.206 57 Q C 0.122 176.113 176.000 -0.015 0.000 0.878 57 Q CA 0.290 56.033 55.803 -0.100 0.000 0.944 57 Q CB 0.723 29.376 28.738 -0.141 0.000 1.100 57 Q HN 0.141 nan 8.270 nan 0.000 0.509 58 T N 2.012 116.593 114.554 0.046 0.000 2.888 58 T HA 0.239 4.576 4.350 -0.022 0.000 0.301 58 T C 0.407 175.140 174.700 0.055 0.000 1.001 58 T CA 0.028 62.139 62.100 0.019 0.000 1.147 58 T CB 0.468 69.318 68.868 -0.030 0.000 0.931 58 T HN 0.082 nan 8.240 nan 0.000 0.541 59 L N 4.045 125.269 121.223 0.001 0.000 2.305 59 L HA 0.494 4.821 4.340 -0.022 0.000 0.281 59 L C -0.503 176.363 176.870 -0.006 0.000 1.085 59 L CA -0.489 54.380 54.840 0.047 0.000 0.813 59 L CB 0.376 42.408 42.059 -0.044 0.000 1.157 59 L HN 0.537 nan 8.230 nan 0.000 0.436 60 F N 0.562 120.576 119.950 0.106 0.000 2.522 60 F HA 0.355 4.870 4.527 -0.020 0.000 0.324 60 F C 0.434 176.046 175.800 -0.313 0.000 1.077 60 F CA -0.903 57.125 58.000 0.047 0.000 0.944 60 F CB 1.374 40.534 39.000 0.267 0.000 1.175 60 F HN 0.391 nan 8.300 nan 0.000 0.468 61 E N 2.806 122.538 120.200 -0.781 0.000 2.299 61 E HA 0.128 4.465 4.350 -0.022 0.000 0.272 61 E C 0.543 177.068 176.600 -0.124 0.000 1.043 61 E CA -0.025 56.066 56.400 -0.514 0.000 0.895 61 E CB 0.776 30.044 29.700 -0.720 0.000 1.011 61 E HN 0.626 nan 8.360 nan 0.000 0.432 62 L N 2.978 124.208 121.223 0.013 0.000 2.395 62 L HA 0.008 4.335 4.340 -0.022 0.000 0.218 62 L C 1.510 178.477 176.870 0.161 0.000 1.130 62 L CA 0.539 55.453 54.840 0.122 0.000 0.826 62 L CB -0.909 41.230 42.059 0.134 0.000 0.941 62 L HN 0.907 nan 8.230 nan 0.000 0.451 63 G N 0.535 109.430 108.800 0.158 0.000 2.652 63 G HA2 -0.408 3.539 3.960 -0.022 0.000 0.318 63 G HA3 -0.408 3.539 3.960 -0.022 0.000 0.318 63 G C 0.897 175.943 174.900 0.243 0.000 1.295 63 G CA 0.522 45.750 45.100 0.214 0.000 0.999 63 G HN 0.250 nan 8.290 nan 0.000 0.548 64 S N -0.072 115.771 115.700 0.239 0.000 2.500 64 S HA 0.024 4.481 4.470 -0.022 0.000 0.239 64 S C 2.387 177.117 174.600 0.217 0.000 0.989 64 S CA 1.253 59.611 58.200 0.263 0.000 0.951 64 S CB -0.112 63.279 63.200 0.319 0.000 0.759 64 S HN 0.715 nan 8.310 nan 0.000 0.523 65 V N 1.755 121.782 119.914 0.188 0.000 2.688 65 V HA -0.179 3.928 4.120 -0.022 0.000 0.256 65 V C 2.208 178.408 176.094 0.177 0.000 1.084 65 V CA 1.550 63.939 62.300 0.148 0.000 1.103 65 V CB -0.951 30.978 31.823 0.177 0.000 0.688 65 V HN 0.461 nan 8.190 nan 0.000 0.480 66 S N -0.262 115.579 115.700 0.236 0.000 2.402 66 S HA -0.266 4.191 4.470 -0.022 0.000 0.233 66 S C 1.929 176.687 174.600 0.264 0.000 1.030 66 S CA 1.507 59.884 58.200 0.294 0.000 1.003 66 S CB -0.302 63.011 63.200 0.189 0.000 0.813 66 S HN 0.657 nan 8.310 nan 0.000 0.477 67 K N 0.794 121.300 120.400 0.176 0.000 2.209 67 K HA -0.106 4.201 4.320 -0.022 0.000 0.204 67 K C 2.487 179.110 176.600 0.040 0.000 1.048 67 K CA 1.585 57.955 56.287 0.138 0.000 0.940 67 K CB -0.517 32.081 32.500 0.164 0.000 0.729 67 K HN 0.640 nan 8.250 nan 0.000 0.451 68 T N -0.838 113.633 114.554 -0.139 0.000 2.788 68 T HA -0.141 4.196 4.350 -0.022 0.000 0.268 68 T C 1.776 176.473 174.700 -0.005 0.000 1.044 68 T CA 0.981 62.821 62.100 -0.434 0.000 1.139 68 T CB -0.440 67.784 68.868 -1.074 0.000 0.867 68 T HN 0.028 nan 8.240 nan 0.000 0.454 69 F N 2.175 122.178 119.950 0.089 0.000 2.113 69 F HA 0.028 4.542 4.527 -0.021 0.000 0.297 69 F C 3.068 178.926 175.800 0.096 0.000 1.103 69 F CA 1.428 59.433 58.000 0.009 0.000 1.248 69 F CB -1.275 37.605 39.000 -0.201 0.000 0.999 69 F HN 0.133 nan 8.300 nan 0.000 0.475 70 T N -0.428 114.324 114.554 0.329 0.000 2.720 70 T HA -0.163 4.174 4.350 -0.022 0.000 0.268 70 T C 2.352 177.244 174.700 0.319 0.000 1.037 70 T CA 1.458 63.769 62.100 0.350 0.000 1.144 70 T CB -1.074 67.996 68.868 0.336 0.000 0.864 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 G N 1.002 109.956 108.800 0.257 0.000 2.421 71 G HA2 -0.169 3.778 3.960 -0.022 0.000 0.216 71 G HA3 -0.169 3.778 3.960 -0.022 0.000 0.216 71 G C 1.710 176.770 174.900 0.266 0.000 1.171 71 G CA 0.876 46.121 45.100 0.242 0.000 0.775 71 G HN 0.439 nan 8.290 nan 0.000 0.543 72 V N 0.722 120.808 119.914 0.286 0.000 2.343 72 V HA -0.129 3.978 4.120 -0.022 0.000 0.247 72 V C 2.692 178.910 176.094 0.206 0.000 1.051 72 V CA 1.607 64.084 62.300 0.295 0.000 1.036 72 V CB -0.448 31.651 31.823 0.459 0.000 0.654 72 V HN 0.339 nan 8.190 nan 0.000 0.451 73 L N 1.332 122.650 121.223 0.159 0.000 2.046 73 L HA -0.024 4.303 4.340 -0.022 0.000 0.208 73 L C 2.357 179.241 176.870 0.024 0.000 1.077 73 L CA 2.401 57.254 54.840 0.022 0.000 0.747 73 L CB -1.279 40.707 42.059 -0.123 0.000 0.896 73 L HN 0.269 nan 8.230 nan 0.000 0.432 74 G N -0.998 107.869 108.800 0.112 0.000 2.446 74 G HA2 -0.257 3.690 3.960 -0.022 0.000 0.217 74 G HA3 -0.257 3.690 3.960 -0.022 0.000 0.217 74 G C 1.538 176.539 174.900 0.168 0.000 1.168 74 G CA 0.643 45.828 45.100 0.142 0.000 0.771 74 G HN 0.595 nan 8.290 nan 0.000 0.551 75 G N 0.596 109.510 108.800 0.191 0.000 2.440 75 G HA2 -0.259 3.688 3.960 -0.022 0.000 0.218 75 G HA3 -0.259 3.688 3.960 -0.022 0.000 0.218 75 G C 1.451 176.409 174.900 0.096 0.000 1.154 75 G CA 1.433 46.623 45.100 0.151 0.000 0.767 75 G HN 0.535 nan 8.290 nan 0.000 0.552 76 D N 0.475 120.920 120.400 0.075 0.000 2.117 76 D HA 0.037 4.664 4.640 -0.022 0.000 0.197 76 D C 2.658 178.963 176.300 0.010 0.000 0.987 76 D CA 1.443 55.464 54.000 0.036 0.000 0.829 76 D CB -0.268 40.544 40.800 0.020 0.000 0.961 76 D HN 0.246 nan 8.370 nan 0.000 0.460 77 A N 0.000 122.814 122.820 -0.010 0.000 1.933 77 A HA -0.098 4.209 4.320 -0.022 0.000 0.218 77 A C 2.294 179.877 177.584 -0.003 0.000 1.175 77 A CA 1.094 53.111 52.037 -0.034 0.000 0.628 77 A CB -0.752 18.192 19.000 -0.093 0.000 0.814 77 A HN 0.397 nan 8.150 nan 0.000 0.444 78 I N -0.202 120.386 120.570 0.031 0.000 2.179 78 I HA -0.265 3.892 4.170 -0.022 0.000 0.242 78 I C 2.935 179.078 176.117 0.042 0.000 1.088 78 I CA 1.138 62.468 61.300 0.051 0.000 1.357 78 I CB -0.341 37.709 38.000 0.083 0.000 1.051 78 I HN 0.325 nan 8.210 nan 0.000 0.409 79 A N 0.696 123.541 122.820 0.040 0.000 1.972 79 A HA -0.173 4.134 4.320 -0.022 0.000 0.219 79 A C 2.302 179.898 177.584 0.019 0.000 1.169 79 A CA 1.379 53.434 52.037 0.031 0.000 0.635 79 A CB -0.569 18.449 19.000 0.031 0.000 0.810 79 A HN 0.350 nan 8.150 nan 0.000 0.446 80 R N -1.330 119.178 120.500 0.012 0.000 2.307 80 R HA 0.136 4.463 4.340 -0.022 0.000 0.199 80 R C 1.334 177.640 176.300 0.010 0.000 1.000 80 R CA 0.510 56.612 56.100 0.004 0.000 1.023 80 R CB -0.232 30.062 30.300 -0.009 0.000 0.908 80 R HN 0.679 nan 8.270 nan 0.000 0.473 81 G N 1.181 109.993 108.800 0.020 0.000 2.153 81 G HA2 -0.327 3.620 3.960 -0.022 0.000 0.252 81 G HA3 -0.327 3.620 3.960 -0.022 0.000 0.252 81 G C 0.525 175.447 174.900 0.036 0.000 0.994 81 G CA 0.686 45.804 45.100 0.030 0.000 0.698 81 G HN 0.462 nan 8.290 nan 0.000 0.521 82 E N -0.670 119.545 120.200 0.025 0.000 2.112 82 E HA 0.219 4.556 4.350 -0.022 0.000 0.190 82 E C 1.577 178.218 176.600 0.068 0.000 0.979 82 E CA 1.142 57.560 56.400 0.030 0.000 0.814 82 E CB 0.163 29.858 29.700 -0.010 0.000 0.762 82 E HN 0.910 nan 8.360 nan 0.000 0.460 83 I N -2.607 117.988 120.570 0.041 0.000 3.074 83 I HA 0.490 4.647 4.170 -0.022 0.000 0.310 83 I C -1.254 174.924 176.117 0.101 0.000 1.153 83 I CA -1.232 60.109 61.300 0.068 0.000 0.993 83 I CB 2.278 40.176 38.000 -0.169 0.000 1.237 83 I HN -0.357 nan 8.210 nan 0.000 0.443 84 K N 2.698 123.195 120.400 0.160 0.000 2.378 84 K HA 0.491 4.798 4.320 -0.022 0.000 0.252 84 K C 0.165 176.848 176.600 0.138 0.000 0.931 84 K CA -0.765 55.601 56.287 0.132 0.000 0.794 84 K CB 2.829 35.405 32.500 0.126 0.000 1.181 84 K HN 0.628 nan 8.250 nan 0.000 0.425 85 L N 1.062 122.347 121.223 0.103 0.000 2.265 85 L HA -0.191 4.136 4.340 -0.022 0.000 0.215 85 L C 2.009 178.914 176.870 0.057 0.000 1.117 85 L CA 1.409 56.291 54.840 0.069 0.000 0.782 85 L CB -0.318 41.738 42.059 -0.005 0.000 0.914 85 L HN 0.704 nan 8.230 nan 0.000 0.441 86 S N -2.692 113.053 115.700 0.075 0.000 2.562 86 S HA -0.000 4.457 4.470 -0.022 0.000 0.221 86 S C 0.586 175.253 174.600 0.112 0.000 0.975 86 S CA -0.286 57.955 58.200 0.070 0.000 0.918 86 S CB -0.341 62.897 63.200 0.063 0.000 0.772 86 S HN 0.222 nan 8.310 nan 0.000 0.531 87 D N 4.052 124.552 120.400 0.167 0.000 2.414 87 D HA 0.302 4.929 4.640 -0.022 0.000 0.242 87 D C -2.598 173.844 176.300 0.236 0.000 1.129 87 D CA -1.569 52.558 54.000 0.211 0.000 0.885 87 D CB 0.641 41.654 40.800 0.356 0.000 1.198 87 D HN 0.166 nan 8.370 nan 0.000 0.437 88 P HA 0.025 nan 4.420 nan 0.000 0.268 88 P C 0.806 178.265 177.300 0.265 0.000 1.205 88 P CA -0.073 63.154 63.100 0.210 0.000 0.771 88 P CB 0.505 32.290 31.700 0.142 0.000 0.858 89 T N 0.993 115.736 114.554 0.315 0.000 2.699 89 T HA -0.189 4.148 4.350 -0.022 0.000 0.268 89 T C 1.669 176.501 174.700 0.221 0.000 1.036 89 T CA 2.503 64.787 62.100 0.307 0.000 1.147 89 T CB -1.055 67.997 68.868 0.307 0.000 0.862 89 T HN 0.640 nan 8.240 nan 0.000 0.446 90 T N 0.347 114.982 114.554 0.136 0.000 2.962 90 T HA -0.029 4.308 4.350 -0.022 0.000 0.270 90 T C 1.765 176.467 174.700 0.003 0.000 1.088 90 T CA 1.179 63.307 62.100 0.047 0.000 1.127 90 T CB -0.261 68.628 68.868 0.034 0.000 0.883 90 T HN 0.409 nan 8.240 nan 0.000 0.493 91 K N 0.384 120.739 120.400 -0.075 0.000 2.103 91 K HA -0.150 4.157 4.320 -0.022 0.000 0.207 91 K C 1.338 177.688 176.600 -0.416 0.000 1.048 91 K CA 1.560 57.650 56.287 -0.327 0.000 0.930 91 K CB -0.264 31.889 32.500 -0.578 0.000 0.716 91 K HN 0.589 nan 8.250 nan 0.000 0.444 92 Y N -2.709 117.626 120.300 0.058 0.000 2.462 92 Y HA 0.100 4.637 4.550 -0.022 0.000 0.261 92 Y C 0.206 176.159 175.900 0.089 0.000 1.146 92 Y CA -0.558 57.563 58.100 0.034 0.000 1.283 92 Y CB 0.550 39.003 38.460 -0.012 0.000 1.090 92 Y HN 0.128 nan 8.280 nan 0.000 0.526 93 W N 2.277 123.569 121.300 -0.013 0.000 2.330 93 W HA 0.405 5.052 4.660 -0.022 0.000 0.286 93 W C -2.651 173.811 176.519 -0.096 0.000 1.019 93 W CA -3.699 53.600 57.345 -0.077 0.000 1.485 93 W CB 1.103 30.470 29.460 -0.155 0.000 1.457 93 W HN -0.112 nan 8.180 nan 0.000 0.359 94 P HA -0.165 nan 4.420 nan 0.000 0.220 94 P C 1.110 178.373 177.300 -0.061 0.000 1.148 94 P CA 1.739 64.852 63.100 0.022 0.000 0.803 94 P CB 0.530 32.252 31.700 0.036 0.000 0.782 95 E N -0.927 119.229 120.200 -0.074 0.000 2.401 95 E HA -0.091 4.246 4.350 -0.022 0.000 0.199 95 E C 0.550 176.889 176.600 -0.435 0.000 1.023 95 E CA 0.350 56.631 56.400 -0.198 0.000 0.859 95 E CB -0.725 28.916 29.700 -0.099 0.000 0.780 95 E HN 0.125 nan 8.360 nan 0.000 0.523 96 L N 1.479 122.318 121.223 -0.639 0.000 2.384 96 L HA 0.084 4.411 4.340 -0.022 0.000 0.258 96 L C 0.863 177.533 176.870 -0.333 0.000 1.266 96 L CA 0.416 54.823 54.840 -0.721 0.000 1.162 96 L CB -0.204 41.240 42.059 -1.025 0.000 1.375 96 L HN 0.037 nan 8.230 nan 0.000 0.420 97 T N -0.769 113.667 114.554 -0.196 0.000 3.044 97 T HA 0.347 4.684 4.350 -0.022 0.000 0.250 97 T C 0.902 175.617 174.700 0.024 0.000 1.081 97 T CA 0.228 62.290 62.100 -0.063 0.000 1.040 97 T CB 0.046 68.881 68.868 -0.055 0.000 0.962 97 T HN 0.490 nan 8.240 nan 0.000 0.506 98 A N 2.777 125.641 122.820 0.074 0.000 2.511 98 A HA 0.316 4.623 4.320 -0.022 0.000 0.242 98 A C 1.623 179.327 177.584 0.201 0.000 1.069 98 A CA -0.228 51.898 52.037 0.150 0.000 0.763 98 A CB 0.254 19.381 19.000 0.212 0.000 1.001 98 A HN 0.624 nan 8.150 nan 0.000 0.498 99 K N 2.153 122.610 120.400 0.095 0.000 2.280 99 K HA -0.211 4.096 4.320 -0.022 0.000 0.202 99 K C 1.409 178.034 176.600 0.042 0.000 1.047 99 K CA 1.439 57.766 56.287 0.067 0.000 0.942 99 K CB -0.057 32.453 32.500 0.018 0.000 0.739 99 K HN 0.831 nan 8.250 nan 0.000 0.457 100 Q N 0.545 120.332 119.800 -0.021 0.000 2.364 100 Q HA -0.171 4.156 4.340 -0.022 0.000 0.209 100 Q C 0.918 176.790 176.000 -0.213 0.000 0.977 100 Q CA 1.248 56.936 55.803 -0.192 0.000 0.885 100 Q CB -0.528 27.969 28.738 -0.401 0.000 0.941 100 Q HN 0.594 nan 8.270 nan 0.000 0.464 101 W N 1.747 123.090 121.300 0.072 0.000 2.905 101 W HA 0.124 4.770 4.660 -0.022 0.000 0.251 101 W C 0.116 176.695 176.519 0.100 0.000 1.305 101 W CA -0.475 56.941 57.345 0.119 0.000 1.465 101 W CB 0.030 29.546 29.460 0.094 0.000 1.122 101 W HN 0.007 nan 8.180 nan 0.000 0.659 102 N N 0.794 119.624 118.700 0.216 0.000 2.414 102 N HA 0.221 4.948 4.740 -0.022 0.000 0.268 102 N C 1.068 176.664 175.510 0.143 0.000 1.286 102 N CA 1.593 54.738 53.050 0.158 0.000 0.896 102 N CB 0.424 38.969 38.487 0.097 0.000 1.093 102 N HN 0.233 nan 8.380 nan 0.000 0.480 103 G N 1.698 110.606 108.800 0.181 0.000 2.175 103 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.244 103 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.244 103 G C 0.085 175.155 174.900 0.284 0.000 0.982 103 G CA -0.398 44.820 45.100 0.196 0.000 0.641 103 G HN 0.542 nan 8.290 nan 0.000 0.527 104 I N 3.016 123.776 120.570 0.317 0.000 2.301 104 I HA 0.379 4.536 4.170 -0.022 0.000 0.292 104 I C 1.165 177.587 176.117 0.508 0.000 1.046 104 I CA 0.119 61.684 61.300 0.441 0.000 1.282 104 I CB 1.026 39.233 38.000 0.345 0.000 1.409 104 I HN 0.294 nan 8.210 nan 0.000 0.484 105 T N 2.928 117.818 114.554 0.560 0.000 2.936 105 T HA 0.449 4.786 4.350 -0.022 0.000 0.282 105 T C 1.235 176.071 174.700 0.226 0.000 1.003 105 T CA -0.870 61.391 62.100 0.267 0.000 1.005 105 T CB 1.538 70.432 68.868 0.043 0.000 1.097 105 T HN 0.410 nan 8.240 nan 0.000 0.532 106 L N 0.302 121.647 121.223 0.203 0.000 2.127 106 L HA -0.037 4.290 4.340 -0.022 0.000 0.211 106 L C 2.546 179.431 176.870 0.025 0.000 1.089 106 L CA 0.866 55.838 54.840 0.220 0.000 0.757 106 L CB -0.776 41.446 42.059 0.272 0.000 0.899 106 L HN 0.595 nan 8.230 nan 0.000 0.434 107 L N -0.232 120.941 121.223 -0.083 0.000 2.013 107 L HA -0.274 4.053 4.340 -0.022 0.000 0.212 107 L C 2.404 179.211 176.870 -0.105 0.000 1.073 107 L CA 2.010 56.726 54.840 -0.208 0.000 0.753 107 L CB -0.634 41.306 42.059 -0.198 0.000 0.890 107 L HN 0.246 nan 8.230 nan 0.000 0.432 108 H N -1.259 117.876 119.070 0.109 0.000 2.321 108 H HA -0.142 4.401 4.556 -0.022 0.000 0.300 108 H C 2.256 177.581 175.328 -0.005 0.000 1.087 108 H CA 1.664 57.766 56.048 0.090 0.000 1.319 108 H CB -0.163 29.678 29.762 0.132 0.000 1.379 108 H HN 0.306 nan 8.280 nan 0.000 0.501 109 L N 0.171 121.482 121.223 0.146 0.000 2.012 109 L HA -0.203 4.124 4.340 -0.022 0.000 0.210 109 L C 2.832 179.618 176.870 -0.139 0.000 1.073 109 L CA 0.927 55.816 54.840 0.082 0.000 0.748 109 L CB -0.545 41.633 42.059 0.198 0.000 0.891 109 L HN 0.362 nan 8.230 nan 0.000 0.431 110 A N -0.304 122.255 122.820 -0.436 0.000 1.972 110 A HA -0.172 4.135 4.320 -0.022 0.000 0.219 110 A C 2.093 179.244 177.584 -0.720 0.000 1.169 110 A CA 2.116 53.643 52.037 -0.850 0.000 0.635 110 A CB -0.673 17.414 19.000 -1.521 0.000 0.810 110 A HN 0.539 nan 8.150 nan 0.000 0.446 111 T N -6.675 107.558 114.554 -0.535 0.000 3.129 111 T HA 0.330 4.667 4.350 -0.022 0.000 0.267 111 T C 0.216 174.640 174.700 -0.460 0.000 1.018 111 T CA 0.232 62.027 62.100 -0.508 0.000 0.903 111 T CB -0.434 68.446 68.868 0.021 0.000 1.067 111 T HN 0.679 nan 8.240 nan 0.000 0.549 112 Y N 0.902 121.169 120.300 -0.055 0.000 4.272 112 Y HA -0.251 4.286 4.550 -0.022 0.000 0.232 112 Y C 1.217 177.067 175.900 -0.082 0.000 1.149 112 Y CA 0.506 58.572 58.100 -0.055 0.000 1.961 112 Y CB -3.144 35.291 38.460 -0.042 0.000 1.611 112 Y HN 0.614 nan 8.280 nan 0.000 0.682 113 T N -4.396 110.134 114.554 -0.039 0.000 3.215 113 T HA 0.689 5.026 4.350 -0.022 0.000 0.271 113 T C 1.483 176.135 174.700 -0.080 0.000 1.012 113 T CA 0.195 62.188 62.100 -0.178 0.000 0.899 113 T CB 0.524 69.017 68.868 -0.626 0.000 1.089 113 T HN 0.485 nan 8.240 nan 0.000 0.552 114 A N 1.405 124.248 122.820 0.039 0.000 2.067 114 A HA 0.532 4.839 4.320 -0.022 0.000 0.219 114 A C 1.920 179.577 177.584 0.120 0.000 1.158 114 A CA 0.731 52.787 52.037 0.032 0.000 0.661 114 A CB -0.894 18.118 19.000 0.019 0.000 0.801 114 A HN 1.535 nan 8.150 nan 0.000 0.452 115 G N -3.225 105.719 108.800 0.240 0.000 2.189 115 G HA2 0.399 4.346 3.960 -0.022 0.000 0.113 115 G HA3 0.399 4.346 3.960 -0.022 0.000 0.113 115 G C 0.992 176.192 174.900 0.500 0.000 1.038 115 G CA 0.359 45.698 45.100 0.398 0.000 0.704 115 G HN 2.010 nan 8.290 nan 0.000 0.490 116 G N -0.926 108.207 108.800 0.554 0.000 2.151 116 G HA2 -0.073 3.874 3.960 -0.022 0.000 0.156 116 G HA3 -0.073 3.874 3.960 -0.022 0.000 0.156 116 G C 0.436 175.602 174.900 0.443 0.000 1.017 116 G CA -0.066 45.299 45.100 0.442 0.000 0.686 116 G HN 1.265 nan 8.290 nan 0.000 0.503 117 L N 1.901 123.215 121.223 0.152 0.000 2.559 117 L HA 0.220 4.547 4.340 -0.022 0.000 0.282 117 L C -0.874 176.027 176.870 0.051 0.000 1.232 117 L CA -1.059 53.630 54.840 -0.252 0.000 0.885 117 L CB 0.315 42.153 42.059 -0.368 0.000 1.131 117 L HN 0.108 nan 8.230 nan 0.000 0.498 118 P HA -0.016 nan 4.420 nan 0.000 0.274 118 P C 0.527 177.901 177.300 0.123 0.000 1.237 118 P CA -0.587 62.605 63.100 0.154 0.000 0.793 118 P CB 1.077 32.901 31.700 0.208 0.000 0.977 119 L N 1.335 122.624 121.223 0.111 0.000 2.021 119 L HA -0.161 4.166 4.340 -0.022 0.000 0.215 119 L C 0.881 177.798 176.870 0.079 0.000 1.074 119 L CA 2.099 56.995 54.840 0.093 0.000 0.760 119 L CB -0.856 41.263 42.059 0.100 0.000 0.889 119 L HN 0.449 nan 8.230 nan 0.000 0.433 120 Q N -1.095 118.745 119.800 0.067 0.000 2.365 120 Q HA 0.455 4.782 4.340 -0.022 0.000 0.269 120 Q C -0.942 175.048 176.000 -0.016 0.000 1.061 120 Q CA -0.989 54.834 55.803 0.034 0.000 0.816 120 Q CB 2.602 31.341 28.738 0.003 0.000 1.325 120 Q HN -0.042 nan 8.270 nan 0.000 0.446 121 V N 3.689 123.558 119.914 -0.075 0.000 2.585 121 V HA 0.095 4.202 4.120 -0.022 0.000 0.296 121 V C -2.040 173.862 176.094 -0.321 0.000 1.035 121 V CA -1.124 60.962 62.300 -0.357 0.000 1.084 121 V CB 0.116 31.769 31.823 -0.284 0.000 0.953 121 V HN 0.668 nan 8.190 nan 0.000 0.483 122 P HA 0.087 nan 4.420 nan 0.000 0.266 122 P C 0.224 177.425 177.300 -0.165 0.000 1.195 122 P CA -0.051 62.908 63.100 -0.235 0.000 0.768 122 P CB 0.502 32.071 31.700 -0.218 0.000 0.838 123 D N 1.494 121.844 120.400 -0.082 0.000 2.182 123 D HA -0.186 4.441 4.640 -0.022 0.000 0.201 123 D C 1.630 177.905 176.300 -0.041 0.000 0.986 123 D CA 1.146 55.120 54.000 -0.044 0.000 0.847 123 D CB -0.096 40.693 40.800 -0.018 0.000 0.942 123 D HN 0.559 nan 8.370 nan 0.000 0.467 124 E N 0.427 120.598 120.200 -0.048 0.000 2.418 124 E HA -0.072 4.265 4.350 -0.022 0.000 0.197 124 E C 0.387 176.966 176.600 -0.035 0.000 1.026 124 E CA 0.208 56.591 56.400 -0.029 0.000 0.862 124 E CB -0.164 29.527 29.700 -0.014 0.000 0.799 124 E HN 0.053 nan 8.360 nan 0.000 0.518 125 V N 2.458 122.324 119.914 -0.080 0.000 2.381 125 V HA 0.049 4.155 4.120 -0.022 0.000 0.257 125 V C 0.795 176.866 176.094 -0.038 0.000 1.057 125 V CA 0.262 62.517 62.300 -0.075 0.000 1.013 125 V CB 0.652 32.358 31.823 -0.194 0.000 1.069 125 V HN 0.053 nan 8.190 nan 0.000 0.484 126 K N 2.448 122.846 120.400 -0.004 0.000 2.312 126 K HA 0.170 4.477 4.320 -0.022 0.000 0.206 126 K C 1.204 177.814 176.600 0.017 0.000 1.121 126 K CA 0.549 56.838 56.287 0.005 0.000 0.923 126 K CB 0.228 32.733 32.500 0.009 0.000 1.162 126 K HN 0.716 nan 8.250 nan 0.000 0.478 127 S N -0.164 115.554 115.700 0.031 0.000 2.655 127 S HA 0.093 4.550 4.470 -0.022 0.000 0.265 127 S C 1.313 175.952 174.600 0.065 0.000 1.240 127 S CA -0.024 58.200 58.200 0.041 0.000 0.986 127 S CB 1.409 64.636 63.200 0.044 0.000 0.985 127 S HN 0.243 nan 8.310 nan 0.000 0.562 128 S N 0.937 116.675 115.700 0.064 0.000 2.382 128 S HA -0.120 4.337 4.470 -0.022 0.000 0.228 128 S C 1.835 176.534 174.600 0.165 0.000 1.027 128 S CA 1.295 59.553 58.200 0.097 0.000 0.991 128 S CB -1.211 62.027 63.200 0.063 0.000 0.823 128 S HN 0.645 nan 8.310 nan 0.000 0.469 129 S N 2.048 117.825 115.700 0.128 0.000 2.368 129 S HA -0.075 4.382 4.470 -0.022 0.000 0.224 129 S C 1.574 176.263 174.600 0.148 0.000 1.029 129 S CA 1.225 59.505 58.200 0.134 0.000 0.988 129 S CB -0.586 62.668 63.200 0.090 0.000 0.838 129 S HN 0.556 nan 8.310 nan 0.000 0.462 130 D N 1.571 122.047 120.400 0.126 0.000 2.123 130 D HA -0.067 4.560 4.640 -0.022 0.000 0.196 130 D C 1.914 178.334 176.300 0.200 0.000 0.992 130 D CA 0.711 54.787 54.000 0.126 0.000 0.833 130 D CB -0.393 40.452 40.800 0.076 0.000 0.954 130 D HN 0.270 nan 8.370 nan 0.000 0.455 131 L N 0.190 121.560 121.223 0.245 0.000 2.017 131 L HA -0.179 4.148 4.340 -0.022 0.000 0.208 131 L C 2.445 179.683 176.870 0.614 0.000 1.073 131 L CA 0.693 55.783 54.840 0.416 0.000 0.745 131 L CB -0.265 42.036 42.059 0.405 0.000 0.894 131 L HN 0.097 nan 8.230 nan 0.000 0.432 132 L N 0.144 121.684 121.223 0.529 0.000 2.012 132 L HA -0.266 4.061 4.340 -0.022 0.000 0.210 132 L C 2.674 179.632 176.870 0.146 0.000 1.073 132 L CA 1.820 56.839 54.840 0.298 0.000 0.748 132 L CB -0.615 41.575 42.059 0.217 0.000 0.891 132 L HN 0.110 nan 8.230 nan 0.000 0.431 133 R N -1.547 119.058 120.500 0.174 0.000 2.083 133 R HA -0.257 4.070 4.340 -0.022 0.000 0.237 133 R C 2.322 178.730 176.300 0.181 0.000 1.137 133 R CA 2.144 58.327 56.100 0.139 0.000 0.951 133 R CB -0.664 29.715 30.300 0.132 0.000 0.851 133 R HN 0.476 nan 8.270 nan 0.000 0.434 134 F N 0.012 120.004 119.950 0.070 0.000 2.069 134 F HA -0.260 4.255 4.527 -0.020 0.000 0.298 134 F C 1.495 177.328 175.800 0.055 0.000 1.113 134 F CA 1.626 59.628 58.000 0.003 0.000 1.214 134 F CB -0.603 38.320 39.000 -0.127 0.000 0.978 134 F HN 0.046 nan 8.300 nan 0.000 0.474 135 Y N 0.408 120.685 120.300 -0.038 0.000 2.314 135 Y HA -0.134 4.403 4.550 -0.022 0.000 0.293 135 Y C 2.629 178.664 175.900 0.225 0.000 1.129 135 Y CA 1.370 59.454 58.100 -0.026 0.000 1.201 135 Y CB -0.830 37.615 38.460 -0.025 0.000 0.999 135 Y HN 0.129 nan 8.280 nan 0.000 0.541 136 Q N 0.200 120.101 119.800 0.168 0.000 2.124 136 Q HA -0.187 4.140 4.340 -0.022 0.000 0.202 136 Q C 1.333 177.445 176.000 0.187 0.000 0.977 136 Q CA 1.584 57.478 55.803 0.152 0.000 0.850 136 Q CB -0.535 28.207 28.738 0.006 0.000 0.901 136 Q HN 0.669 nan 8.270 nan 0.000 0.429 137 N N -0.804 117.972 118.700 0.127 0.000 2.422 137 N HA -0.052 4.675 4.740 -0.022 0.000 0.181 137 N C -0.033 175.508 175.510 0.051 0.000 1.080 137 N CA -0.395 52.699 53.050 0.073 0.000 0.893 137 N CB 0.109 38.637 38.487 0.067 0.000 0.973 137 N HN 0.174 nan 8.380 nan 0.000 0.456 138 W N 3.086 124.311 121.300 -0.124 0.000 2.308 138 W HA 0.054 4.701 4.660 -0.022 0.000 0.324 138 W C -0.590 175.827 176.519 -0.170 0.000 1.387 138 W CA -0.103 57.123 57.345 -0.198 0.000 1.250 138 W CB 0.523 29.802 29.460 -0.302 0.000 1.257 138 W HN -0.055 nan 8.180 nan 0.000 0.554 139 Q N 8.631 127.851 119.800 -0.967 0.000 2.333 139 Q HA 0.316 4.643 4.340 -0.022 0.000 0.265 139 Q C -2.071 173.046 176.000 -1.473 0.000 0.989 139 Q CA -2.137 53.032 55.803 -1.057 0.000 0.842 139 Q CB 1.245 29.656 28.738 -0.545 0.000 1.262 139 Q HN 0.385 nan 8.270 nan 0.000 0.451 140 P HA 0.087 nan 4.420 nan 0.000 0.271 140 P C -0.144 176.738 177.300 -0.696 0.000 1.216 140 P CA 0.048 62.491 63.100 -1.096 0.000 0.776 140 P CB 0.976 32.183 31.700 -0.821 0.000 0.881 141 A N 3.090 125.466 122.820 -0.740 0.000 1.975 141 A HA 0.068 4.375 4.320 -0.022 0.000 0.215 141 A C 0.414 177.405 177.584 -0.988 0.000 1.170 141 A CA 0.712 52.120 52.037 -1.048 0.000 0.656 141 A CB -0.245 17.688 19.000 -1.779 0.000 0.821 141 A HN 0.575 nan 8.150 nan 0.000 0.449 142 W N -2.168 119.075 121.300 -0.095 0.000 2.962 142 W HA 0.676 5.323 4.660 -0.022 0.000 0.341 142 W C 0.093 176.549 176.519 -0.106 0.000 1.155 142 W CA -1.399 55.897 57.345 -0.083 0.000 1.165 142 W CB 0.996 30.422 29.460 -0.057 0.000 1.435 142 W HN 0.181 nan 8.180 nan 0.000 0.546 143 A N 2.813 125.713 122.820 0.133 0.000 2.466 143 A HA 0.443 4.750 4.320 -0.022 0.000 0.238 143 A C -2.185 175.399 177.584 -0.000 0.000 1.074 143 A CA -0.753 51.302 52.037 0.030 0.000 0.774 143 A CB -0.800 18.220 19.000 0.033 0.000 1.015 143 A HN 0.181 nan 8.150 nan 0.000 0.498 144 P HA 0.265 nan 4.420 nan 0.000 0.266 144 P C 0.792 177.942 177.300 -0.249 0.000 1.195 144 P CA 1.720 64.626 63.100 -0.323 0.000 0.768 144 P CB 0.489 31.923 31.700 -0.443 0.000 0.838 145 G N 1.983 110.588 108.800 -0.325 0.000 2.221 145 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.265 145 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.265 145 G C 0.637 175.484 174.900 -0.088 0.000 1.041 145 G CA 0.678 45.726 45.100 -0.087 0.000 0.807 145 G HN 0.692 nan 8.290 nan 0.000 0.502 146 T N -4.928 109.537 114.554 -0.148 0.000 2.989 146 T HA 0.437 4.774 4.350 -0.022 0.000 0.250 146 T C 0.634 175.196 174.700 -0.231 0.000 0.981 146 T CA 0.793 62.831 62.100 -0.104 0.000 0.980 146 T CB 0.625 69.477 68.868 -0.027 0.000 1.133 146 T HN 0.405 nan 8.240 nan 0.000 0.489 147 Q N 0.632 120.249 119.800 -0.305 0.000 2.359 147 Q HA 0.483 4.810 4.340 -0.022 0.000 0.274 147 Q C -1.472 174.331 176.000 -0.328 0.000 1.074 147 Q CA -0.704 54.827 55.803 -0.453 0.000 0.810 147 Q CB 3.389 31.526 28.738 -1.002 0.000 1.342 147 Q HN 0.252 nan 8.270 nan 0.000 0.427 148 R N 2.210 122.544 120.500 -0.276 0.000 2.294 148 R HA 0.500 4.827 4.340 -0.022 0.000 0.319 148 R C -1.430 174.842 176.300 -0.047 0.000 0.984 148 R CA -0.522 55.506 56.100 -0.121 0.000 0.861 148 R CB 0.596 30.859 30.300 -0.062 0.000 1.104 148 R HN 0.434 nan 8.270 nan 0.000 0.451 149 L N 6.003 127.271 121.223 0.075 0.000 2.471 149 L HA 0.250 4.577 4.340 -0.022 0.000 0.263 149 L C -1.414 175.497 176.870 0.070 0.000 0.985 149 L CA -0.689 54.219 54.840 0.115 0.000 0.868 149 L CB 0.912 43.122 42.059 0.251 0.000 1.203 149 L HN 0.608 nan 8.230 nan 0.000 0.429 150 Y N 4.539 124.715 120.300 -0.206 0.000 2.881 150 Y HA 0.316 4.853 4.550 -0.022 0.000 0.335 150 Y C 0.105 175.823 175.900 -0.304 0.000 1.263 150 Y CA 1.061 58.808 58.100 -0.588 0.000 1.572 150 Y CB 0.402 38.586 38.460 -0.462 0.000 1.237 150 Y HN 0.799 nan 8.280 nan 0.000 0.568 151 A N 5.724 128.141 122.820 -0.672 0.000 2.480 151 A HA 0.301 4.608 4.320 -0.022 0.000 0.289 151 A C 0.029 177.532 177.584 -0.136 0.000 1.044 151 A CA -0.894 51.029 52.037 -0.189 0.000 0.761 151 A CB 0.756 19.774 19.000 0.030 0.000 1.289 151 A HN 0.782 nan 8.150 nan 0.000 0.401 152 N N 1.215 119.889 118.700 -0.043 0.000 2.223 152 N HA -0.157 4.570 4.740 -0.022 0.000 0.185 152 N C 2.035 177.626 175.510 0.134 0.000 1.016 152 N CA 1.978 55.074 53.050 0.078 0.000 0.863 152 N CB -0.110 38.486 38.487 0.182 0.000 0.983 152 N HN 0.836 nan 8.380 nan 0.000 0.429 153 S N -1.070 114.727 115.700 0.161 0.000 2.453 153 S HA 0.028 4.485 4.470 -0.022 0.000 0.231 153 S C 2.043 176.831 174.600 0.313 0.000 1.005 153 S CA 0.981 59.348 58.200 0.278 0.000 0.949 153 S CB -0.082 63.307 63.200 0.315 0.000 0.774 153 S HN 0.203 nan 8.310 nan 0.000 0.510 154 S N 1.257 117.079 115.700 0.203 0.000 2.315 154 S HA 0.234 4.691 4.470 -0.022 0.000 0.211 154 S C 1.662 176.353 174.600 0.151 0.000 1.029 154 S CA 0.552 58.858 58.200 0.178 0.000 0.956 154 S CB -0.587 62.723 63.200 0.183 0.000 0.918 154 S HN 0.563 nan 8.310 nan 0.000 0.470 155 I N 1.272 121.925 120.570 0.139 0.000 2.493 155 I HA -0.018 4.139 4.170 -0.022 0.000 0.254 155 I C 2.091 178.283 176.117 0.124 0.000 1.160 155 I CA 1.105 62.474 61.300 0.115 0.000 1.445 155 I CB -0.589 37.455 38.000 0.074 0.000 1.086 155 I HN 0.482 nan 8.210 nan 0.000 0.433 156 G N 1.012 109.859 108.800 0.078 0.000 2.421 156 G HA2 -0.301 3.646 3.960 -0.022 0.000 0.216 156 G HA3 -0.301 3.646 3.960 -0.022 0.000 0.216 156 G C 1.525 176.386 174.900 -0.066 0.000 1.171 156 G CA 0.888 45.972 45.100 -0.026 0.000 0.775 156 G HN 0.378 nan 8.290 nan 0.000 0.543 157 L N -0.173 121.062 121.223 0.019 0.000 2.046 157 L HA 0.110 4.437 4.340 -0.022 0.000 0.208 157 L C 2.454 179.274 176.870 -0.083 0.000 1.077 157 L CA 1.601 56.384 54.840 -0.096 0.000 0.747 157 L CB -0.816 41.129 42.059 -0.189 0.000 0.896 157 L HN 0.235 nan 8.230 nan 0.000 0.432 158 F N 0.482 120.368 119.950 -0.108 0.000 2.091 158 F HA -0.170 4.343 4.527 -0.022 0.000 0.299 158 F C 2.164 177.894 175.800 -0.117 0.000 1.103 158 F CA 1.971 59.908 58.000 -0.105 0.000 1.228 158 F CB -1.065 37.886 39.000 -0.081 0.000 0.984 158 F HN 0.131 nan 8.300 nan 0.000 0.477 159 G N -0.459 108.209 108.800 -0.220 0.000 2.418 159 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.217 159 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.217 159 G C 1.816 176.553 174.900 -0.273 0.000 1.158 159 G CA 0.949 45.888 45.100 -0.268 0.000 0.771 159 G HN 0.673 nan 8.290 nan 0.000 0.545 160 A N 0.411 123.027 122.820 -0.340 0.000 1.898 160 A HA 0.142 4.449 4.320 -0.022 0.000 0.216 160 A C 2.422 179.832 177.584 -0.290 0.000 1.181 160 A CA 1.212 53.071 52.037 -0.297 0.000 0.620 160 A CB -0.329 18.465 19.000 -0.343 0.000 0.819 160 A HN 0.356 nan 8.150 nan 0.000 0.442 161 L N -1.056 119.960 121.223 -0.344 0.000 2.179 161 L HA -0.070 4.257 4.340 -0.022 0.000 0.208 161 L C 3.011 179.606 176.870 -0.457 0.000 1.096 161 L CA 0.772 55.404 54.840 -0.346 0.000 0.779 161 L CB -0.550 41.344 42.059 -0.276 0.000 0.922 161 L HN 0.415 nan 8.230 nan 0.000 0.443 162 A N 0.372 122.848 122.820 -0.573 0.000 1.978 162 A HA -0.147 4.160 4.320 -0.022 0.000 0.220 162 A C 2.108 179.480 177.584 -0.354 0.000 1.170 162 A CA 1.904 53.578 52.037 -0.605 0.000 0.636 162 A CB -0.682 17.809 19.000 -0.848 0.000 0.810 162 A HN 0.350 nan 8.150 nan 0.000 0.448 163 V N -4.104 115.663 119.914 -0.245 0.000 3.649 163 V HA 0.092 4.199 4.120 -0.022 0.000 0.275 163 V C 1.654 177.670 176.094 -0.130 0.000 1.281 163 V CA 0.760 62.962 62.300 -0.163 0.000 1.143 163 V CB -0.359 31.395 31.823 -0.114 0.000 0.892 163 V HN 0.209 nan 8.190 nan 0.000 0.441 164 K N 1.655 121.972 120.400 -0.138 0.000 2.026 164 K HA -0.028 4.279 4.320 -0.022 0.000 0.208 164 K C 0.224 176.805 176.600 -0.031 0.000 1.048 164 K CA 1.911 58.151 56.287 -0.078 0.000 0.929 164 K CB -1.875 30.596 32.500 -0.049 0.000 0.713 164 K HN 0.469 nan 8.250 nan 0.000 0.439 165 P HA -0.114 nan 4.420 nan 0.000 0.218 165 P C 1.495 178.785 177.300 -0.016 0.000 1.148 165 P CA 1.514 64.626 63.100 0.020 0.000 0.822 165 P CB -0.089 31.643 31.700 0.054 0.000 0.784 166 S N -1.191 114.482 115.700 -0.045 0.000 2.419 166 S HA -0.034 4.423 4.470 -0.022 0.000 0.233 166 S C 1.957 176.528 174.600 -0.050 0.000 1.016 166 S CA 1.391 59.559 58.200 -0.054 0.000 0.974 166 S CB -1.597 61.554 63.200 -0.082 0.000 0.786 166 S HN 0.314 nan 8.310 nan 0.000 0.492 167 G N 0.576 109.346 108.800 -0.049 0.000 2.205 167 G HA2 -0.239 3.708 3.960 -0.022 0.000 0.261 167 G HA3 -0.239 3.708 3.960 -0.022 0.000 0.261 167 G C 0.017 174.883 174.900 -0.056 0.000 0.980 167 G CA 0.427 45.500 45.100 -0.046 0.000 0.632 167 G HN 0.594 nan 8.290 nan 0.000 0.533 168 L N 1.933 123.114 121.223 -0.071 0.000 2.395 168 L HA 0.539 4.866 4.340 -0.022 0.000 0.269 168 L C 1.556 178.378 176.870 -0.081 0.000 1.133 168 L CA -0.122 54.668 54.840 -0.082 0.000 0.812 168 L CB 1.268 43.261 42.059 -0.110 0.000 1.125 168 L HN 0.430 nan 8.230 nan 0.000 0.452 169 S N 1.109 116.766 115.700 -0.071 0.000 2.589 169 S HA -0.001 4.456 4.470 -0.022 0.000 0.265 169 S C 0.900 175.469 174.600 -0.053 0.000 1.342 169 S CA -0.318 57.854 58.200 -0.047 0.000 1.005 169 S CB 0.413 63.592 63.200 -0.036 0.000 0.909 169 S HN 0.547 nan 8.310 nan 0.000 0.555 170 F N 1.237 121.097 119.950 -0.150 0.000 2.095 170 F HA -0.105 4.409 4.527 -0.022 0.000 0.298 170 F C 2.523 178.215 175.800 -0.181 0.000 1.104 170 F CA 2.294 60.190 58.000 -0.173 0.000 1.232 170 F CB -0.457 38.438 39.000 -0.174 0.000 0.987 170 F HN 0.949 nan 8.300 nan 0.000 0.475 171 E N -0.506 119.662 120.200 -0.055 0.000 2.077 171 E HA -0.258 4.079 4.350 -0.022 0.000 0.193 171 E C 2.227 178.689 176.600 -0.230 0.000 0.989 171 E CA 1.351 57.666 56.400 -0.141 0.000 0.800 171 E CB -0.174 29.517 29.700 -0.014 0.000 0.746 171 E HN 0.464 nan 8.360 nan 0.000 0.452 172 Q N -0.107 119.591 119.800 -0.170 0.000 2.084 172 Q HA -0.150 4.177 4.340 -0.022 0.000 0.202 172 Q C 2.159 178.016 176.000 -0.237 0.000 0.978 172 Q CA 1.343 57.048 55.803 -0.163 0.000 0.844 172 Q CB -0.292 28.381 28.738 -0.109 0.000 0.898 172 Q HN 0.373 nan 8.270 nan 0.000 0.426 173 A N 0.754 123.398 122.820 -0.293 0.000 1.883 173 A HA -0.230 4.076 4.320 -0.022 0.000 0.217 173 A C 2.130 179.439 177.584 -0.459 0.000 1.186 173 A CA 1.916 53.751 52.037 -0.337 0.000 0.624 173 A CB -0.529 18.259 19.000 -0.353 0.000 0.822 173 A HN 0.338 nan 8.150 nan 0.000 0.444 174 M N -0.639 118.551 119.600 -0.683 0.000 2.080 174 M HA -0.172 4.295 4.480 -0.022 0.000 0.260 174 M C 2.151 177.889 176.300 -0.937 0.000 1.068 174 M CA 1.812 56.566 55.300 -0.910 0.000 1.109 174 M CB -0.542 31.364 32.600 -1.155 0.000 1.342 174 M HN 0.417 nan 8.290 nan 0.000 0.405 175 Q N -1.183 118.221 119.800 -0.660 0.000 2.050 175 Q HA -0.187 4.140 4.340 -0.022 0.000 0.202 175 Q C 2.262 178.127 176.000 -0.224 0.000 0.980 175 Q CA 2.295 57.887 55.803 -0.352 0.000 0.840 175 Q CB -1.001 27.664 28.738 -0.121 0.000 0.898 175 Q HN 0.646 nan 8.270 nan 0.000 0.424 176 T N -0.061 114.368 114.554 -0.209 0.000 2.942 176 T HA -0.032 4.304 4.350 -0.022 0.000 0.265 176 T C 1.640 176.263 174.700 -0.127 0.000 1.062 176 T CA 0.786 62.805 62.100 -0.135 0.000 1.139 176 T CB 0.191 68.989 68.868 -0.118 0.000 0.883 176 T HN 0.203 nan 8.240 nan 0.000 0.468 177 R N -0.537 119.857 120.500 -0.177 0.000 2.254 177 R HA 0.291 4.618 4.340 -0.022 0.000 0.193 177 R C 1.763 178.006 176.300 -0.094 0.000 0.929 177 R CA 0.321 56.344 56.100 -0.129 0.000 1.038 177 R CB 0.522 30.735 30.300 -0.146 0.000 1.009 177 R HN 0.281 nan 8.270 nan 0.000 0.512 178 V N -0.813 119.008 119.914 -0.156 0.000 3.134 178 V HA 0.030 4.137 4.120 -0.022 0.000 0.222 178 V C 1.444 177.594 176.094 0.094 0.000 1.247 178 V CA 0.513 62.794 62.300 -0.031 0.000 1.281 178 V CB -0.325 31.445 31.823 -0.088 0.000 1.169 178 V HN -0.030 nan 8.190 nan 0.000 0.512 179 F N 1.447 121.321 119.950 -0.126 0.000 2.075 179 F HA -0.146 4.368 4.527 -0.022 0.000 0.297 179 F C 2.627 178.342 175.800 -0.142 0.000 1.113 179 F CA 1.541 59.429 58.000 -0.187 0.000 1.218 179 F CB -1.257 37.545 39.000 -0.331 0.000 0.984 179 F HN 0.177 nan 8.300 nan 0.000 0.472 180 Q N -0.174 119.663 119.800 0.061 0.000 2.020 180 Q HA -0.164 4.163 4.340 -0.022 0.000 0.202 180 Q C -0.285 175.721 176.000 0.009 0.000 0.982 180 Q CA 1.998 57.801 55.803 -0.001 0.000 0.838 180 Q CB -1.490 27.232 28.738 -0.027 0.000 0.899 180 Q HN 0.259 nan 8.270 nan 0.000 0.423 181 P HA -0.154 nan 4.420 nan 0.000 0.218 181 P C 0.617 177.946 177.300 0.048 0.000 1.148 181 P CA 1.222 64.338 63.100 0.026 0.000 0.822 181 P CB 0.039 31.755 31.700 0.027 0.000 0.784 182 L N -1.319 119.957 121.223 0.088 0.000 2.612 182 L HA 0.138 4.465 4.340 -0.022 0.000 0.230 182 L C 0.402 177.316 176.870 0.074 0.000 1.140 182 L CA 0.093 55.001 54.840 0.113 0.000 0.896 182 L CB -0.740 41.456 42.059 0.229 0.000 1.065 182 L HN -0.040 nan 8.230 nan 0.000 0.447 183 K N 0.796 121.214 120.400 0.030 0.000 3.077 183 K HA -0.179 4.128 4.320 -0.022 0.000 0.264 183 K C -0.247 176.329 176.600 -0.040 0.000 1.008 183 K CA 0.394 56.674 56.287 -0.012 0.000 0.740 183 K CB -1.776 30.724 32.500 -0.000 0.000 1.273 183 K HN 0.340 nan 8.250 nan 0.000 0.477 184 L N 1.302 122.482 121.223 -0.072 0.000 2.399 184 L HA 0.118 4.445 4.340 -0.022 0.000 0.257 184 L C 0.961 177.580 176.870 -0.418 0.000 1.236 184 L CA -0.447 54.273 54.840 -0.201 0.000 1.144 184 L CB 0.053 41.975 42.059 -0.228 0.000 1.379 184 L HN 0.181 nan 8.230 nan 0.000 0.414 185 N N 0.042 118.522 118.700 -0.367 0.000 2.398 185 N HA -0.008 4.719 4.740 -0.022 0.000 0.188 185 N C 0.227 175.143 175.510 -0.990 0.000 1.122 185 N CA 0.484 53.182 53.050 -0.588 0.000 0.866 185 N CB 0.203 38.434 38.487 -0.427 0.000 0.970 185 N HN 0.566 nan 8.380 nan 0.000 0.462 186 H N -1.401 117.355 119.070 -0.525 0.000 2.676 186 H HA 0.325 4.868 4.556 -0.022 0.000 0.238 186 H C -0.679 174.187 175.328 -0.769 0.000 1.276 186 H CA -0.192 55.598 56.048 -0.430 0.000 0.983 186 H CB 0.452 30.167 29.762 -0.078 0.000 2.000 186 H HN -0.194 nan 8.280 nan 0.000 0.584 187 T N 0.427 114.149 114.554 -1.387 0.000 2.848 187 T HA 0.388 4.725 4.350 -0.022 0.000 0.285 187 T C -1.137 172.519 174.700 -1.740 0.000 0.995 187 T CA -0.643 60.624 62.100 -1.389 0.000 0.970 187 T CB 1.228 69.223 68.868 -1.455 0.000 0.976 187 T HN 0.291 nan 8.240 nan 0.000 0.441 188 W N 1.793 122.732 121.300 -0.601 0.000 3.217 188 W HA 0.560 5.207 4.660 -0.020 0.000 0.323 188 W C 0.485 176.873 176.519 -0.218 0.000 1.216 188 W CA -0.841 56.310 57.345 -0.323 0.000 1.194 188 W CB 1.093 30.374 29.460 -0.298 0.000 1.397 188 W HN 0.483 nan 8.180 nan 0.000 0.537 189 I N 1.495 122.172 120.570 0.178 0.000 2.585 189 I HA -0.017 4.140 4.170 -0.022 0.000 0.254 189 I C 0.277 176.405 176.117 0.019 0.000 1.129 189 I CA 0.818 62.164 61.300 0.077 0.000 1.455 189 I CB 0.019 38.078 38.000 0.098 0.000 1.111 189 I HN 0.300 nan 8.210 nan 0.000 0.433 190 N N 1.036 119.757 118.700 0.036 0.000 2.399 190 N HA 0.255 4.981 4.740 -0.022 0.000 0.280 190 N C -0.875 174.527 175.510 -0.179 0.000 1.008 190 N CA -0.282 52.728 53.050 -0.067 0.000 0.894 190 N CB 2.812 41.266 38.487 -0.055 0.000 1.273 190 N HN -0.228 nan 8.380 nan 0.000 0.486 191 V N 4.219 123.935 119.914 -0.330 0.000 2.479 191 V HA 0.127 4.234 4.120 -0.022 0.000 0.281 191 V C -1.716 174.041 176.094 -0.561 0.000 1.031 191 V CA -0.882 61.059 62.300 -0.597 0.000 1.038 191 V CB 0.134 31.548 31.823 -0.681 0.000 0.981 191 V HN 0.498 nan 8.190 nan 0.000 0.478 192 P HA 0.259 nan 4.420 nan 0.000 0.274 192 P C -2.165 174.905 177.300 -0.384 0.000 1.237 192 P CA -1.851 60.915 63.100 -0.555 0.000 0.793 192 P CB 0.163 31.437 31.700 -0.710 0.000 0.977 193 P HA -0.239 nan 4.420 nan 0.000 0.217 193 P C 1.297 178.509 177.300 -0.147 0.000 1.151 193 P CA 2.150 65.157 63.100 -0.155 0.000 0.849 193 P CB -0.436 31.200 31.700 -0.107 0.000 0.787 194 A N -0.289 122.427 122.820 -0.173 0.000 2.024 194 A HA -0.202 4.105 4.320 -0.022 0.000 0.220 194 A C 2.042 179.557 177.584 -0.115 0.000 1.164 194 A CA 1.557 53.520 52.037 -0.124 0.000 0.643 194 A CB -0.767 18.161 19.000 -0.120 0.000 0.806 194 A HN 0.133 nan 8.150 nan 0.000 0.451 195 E N -0.758 119.319 120.200 -0.205 0.000 2.476 195 E HA 0.010 4.347 4.350 -0.022 0.000 0.199 195 E C 1.367 177.894 176.600 -0.123 0.000 1.021 195 E CA 0.057 56.357 56.400 -0.167 0.000 0.907 195 E CB 0.029 29.523 29.700 -0.343 0.000 0.974 195 E HN 0.741 nan 8.360 nan 0.000 0.489 196 E N 1.399 121.532 120.200 -0.112 0.000 2.160 196 E HA -0.220 4.117 4.350 -0.022 0.000 0.195 196 E C 2.008 178.617 176.600 0.016 0.000 0.991 196 E CA 1.267 57.648 56.400 -0.033 0.000 0.810 196 E CB -0.107 29.576 29.700 -0.028 0.000 0.742 196 E HN 0.225 nan 8.360 nan 0.000 0.466 197 K N 0.490 120.895 120.400 0.009 0.000 2.280 197 K HA -0.104 4.203 4.320 -0.022 0.000 0.202 197 K C 1.284 177.906 176.600 0.037 0.000 1.047 197 K CA 1.250 57.555 56.287 0.030 0.000 0.942 197 K CB 0.041 32.555 32.500 0.023 0.000 0.739 197 K HN -0.012 nan 8.250 nan 0.000 0.457 198 N N -0.135 118.582 118.700 0.030 0.000 2.299 198 N HA -0.060 4.667 4.740 -0.022 0.000 0.187 198 N C -0.603 174.944 175.510 0.062 0.000 1.099 198 N CA 0.102 53.171 53.050 0.032 0.000 0.867 198 N CB 0.099 38.597 38.487 0.020 0.000 0.974 198 N HN 0.180 nan 8.380 nan 0.000 0.477 199 Y N 2.965 123.193 120.300 -0.120 0.000 2.584 199 Y HA 0.375 4.915 4.550 -0.017 0.000 0.351 199 Y C 0.226 176.036 175.900 -0.150 0.000 1.030 199 Y CA -1.754 56.241 58.100 -0.175 0.000 1.332 199 Y CB -0.548 37.746 38.460 -0.277 0.000 1.148 199 Y HN -0.044 nan 8.280 nan 0.000 0.528 200 A N 6.205 129.085 122.820 0.101 0.000 2.483 200 A HA 0.089 4.396 4.320 -0.022 0.000 0.238 200 A C -0.502 177.069 177.584 -0.023 0.000 1.070 200 A CA -0.315 51.741 52.037 0.032 0.000 0.770 200 A CB 0.057 19.029 19.000 -0.048 0.000 1.008 200 A HN 0.878 nan 8.150 nan 0.000 0.497 201 W N 0.876 122.164 121.300 -0.020 0.000 2.218 201 W HA 0.464 5.121 4.660 -0.004 0.000 0.326 201 W C 0.959 177.171 176.519 -0.511 0.000 1.276 201 W CA 0.574 57.694 57.345 -0.375 0.000 1.210 201 W CB 0.994 30.091 29.460 -0.605 0.000 1.143 201 W HN 0.930 nan 8.180 nan 0.000 0.563 202 G N 1.655 110.257 108.800 -0.331 0.000 2.476 202 G HA2 0.466 4.413 3.960 -0.022 0.000 0.286 202 G HA3 0.466 4.413 3.960 -0.022 0.000 0.286 202 G C -2.089 172.444 174.900 -0.611 0.000 1.177 202 G CA -0.467 44.187 45.100 -0.744 0.000 0.870 202 G HN 0.429 nan 8.290 nan 0.000 0.528 203 Y N -0.185 120.027 120.300 -0.147 0.000 2.338 203 Y HA 0.523 5.058 4.550 -0.025 0.000 0.333 203 Y C 0.436 176.324 175.900 -0.019 0.000 0.968 203 Y CA -0.791 57.276 58.100 -0.055 0.000 1.123 203 Y CB 2.247 40.680 38.460 -0.044 0.000 1.165 203 Y HN 0.506 nan 8.280 nan 0.000 0.452 204 R N 2.719 123.278 120.500 0.098 0.000 2.451 204 R HA 0.329 4.656 4.340 -0.022 0.000 0.307 204 R C -0.669 175.671 176.300 0.067 0.000 0.965 204 R CA -0.382 55.765 56.100 0.078 0.000 0.865 204 R CB 0.639 30.973 30.300 0.056 0.000 1.174 204 R HN 0.893 nan 8.270 nan 0.000 0.455 205 E N 2.782 123.021 120.200 0.064 0.000 2.360 205 E HA -0.256 4.081 4.350 -0.022 0.000 0.238 205 E C 0.532 177.158 176.600 0.044 0.000 1.186 205 E CA 0.759 57.184 56.400 0.043 0.000 0.719 205 E CB -1.125 28.592 29.700 0.028 0.000 1.236 205 E HN 1.183 nan 8.360 nan 0.000 0.386 206 G N -0.114 108.730 108.800 0.073 0.000 2.189 206 G HA2 -0.390 3.557 3.960 -0.022 0.000 0.267 206 G HA3 -0.390 3.557 3.960 -0.022 0.000 0.267 206 G C 0.172 175.147 174.900 0.124 0.000 0.975 206 G CA 1.017 46.164 45.100 0.079 0.000 0.644 206 G HN 0.296 nan 8.290 nan 0.000 0.537 207 K N 0.509 120.964 120.400 0.092 0.000 2.159 207 K HA 0.696 5.003 4.320 -0.022 0.000 0.266 207 K C 0.408 176.947 176.600 -0.102 0.000 0.975 207 K CA -0.100 56.187 56.287 -0.000 0.000 0.865 207 K CB 1.846 34.321 32.500 -0.043 0.000 1.087 207 K HN 0.425 nan 8.250 nan 0.000 0.446 208 A N 2.292 124.926 122.820 -0.310 0.000 2.454 208 A HA 0.407 4.714 4.320 -0.022 0.000 0.260 208 A C -0.087 177.253 177.584 -0.405 0.000 1.106 208 A CA -0.376 51.250 52.037 -0.685 0.000 0.780 208 A CB -0.129 18.227 19.000 -1.073 0.000 1.044 208 A HN 0.547 nan 8.150 nan 0.000 0.498 209 V N 0.997 120.818 119.914 -0.155 0.000 2.971 209 V HA 0.710 4.817 4.120 -0.022 0.000 0.309 209 V C -0.813 175.391 176.094 0.184 0.000 1.130 209 V CA -0.805 61.530 62.300 0.058 0.000 0.964 209 V CB 1.228 33.078 31.823 0.045 0.000 1.029 209 V HN 0.977 nan 8.190 nan 0.000 0.427 210 H N 0.794 120.029 119.070 0.275 0.000 2.731 210 H HA 0.695 5.240 4.556 -0.019 0.000 0.368 210 H C -0.456 174.979 175.328 0.179 0.000 1.168 210 H CA -0.947 55.202 56.048 0.169 0.000 1.181 210 H CB 2.271 32.009 29.762 -0.040 0.000 1.743 210 H HN 0.816 nan 8.280 nan 0.000 0.547 211 V N 2.236 122.350 119.914 0.333 0.000 2.694 211 V HA -0.022 4.085 4.120 -0.022 0.000 0.306 211 V C -0.207 176.011 176.094 0.207 0.000 1.054 211 V CA 0.478 62.923 62.300 0.241 0.000 1.161 211 V CB 0.674 32.638 31.823 0.235 0.000 0.916 211 V HN 0.743 nan 8.190 nan 0.000 0.490 212 S N 7.245 123.049 115.700 0.175 0.000 2.610 212 S HA 0.513 4.970 4.470 -0.022 0.000 0.273 212 S C -2.314 172.379 174.600 0.156 0.000 1.274 212 S CA -0.728 57.559 58.200 0.145 0.000 1.023 212 S CB 1.218 64.484 63.200 0.110 0.000 0.962 212 S HN 0.828 nan 8.310 nan 0.000 0.523 213 P HA 0.426 nan 4.420 nan 0.000 0.269 213 P C -0.173 177.187 177.300 0.100 0.000 1.209 213 P CA -0.040 63.113 63.100 0.087 0.000 0.776 213 P CB 0.388 32.118 31.700 0.050 0.000 0.876 214 G N 0.143 108.999 108.800 0.092 0.000 2.677 214 G HA2 0.564 4.511 3.960 -0.022 0.000 0.291 214 G HA3 0.564 4.511 3.960 -0.022 0.000 0.291 214 G C -1.400 173.513 174.900 0.021 0.000 1.435 214 G CA -0.533 44.625 45.100 0.097 0.000 0.826 214 G HN 0.541 nan 8.290 nan 0.000 0.491 215 A N 0.270 123.093 122.820 0.004 0.000 2.511 215 A HA 0.533 4.840 4.320 -0.022 0.000 0.242 215 A C 1.352 178.902 177.584 -0.057 0.000 1.069 215 A CA 0.395 52.413 52.037 -0.031 0.000 0.763 215 A CB -0.406 18.575 19.000 -0.032 0.000 1.001 215 A HN 1.737 nan 8.150 nan 0.000 0.498 216 L N 0.557 121.709 121.223 -0.118 0.000 3.839 216 L HA -0.315 4.012 4.340 -0.022 0.000 0.416 216 L C 1.026 177.683 176.870 -0.354 0.000 1.195 216 L CA 0.606 55.325 54.840 -0.203 0.000 0.946 216 L CB -1.779 40.222 42.059 -0.098 0.000 1.891 216 L HN 1.007 nan 8.230 nan 0.000 0.963 217 D N 0.058 120.196 120.400 -0.437 0.000 2.103 217 D HA -0.108 4.519 4.640 -0.022 0.000 0.199 217 D C 1.989 177.841 176.300 -0.747 0.000 0.978 217 D CA 1.291 54.728 54.000 -0.937 0.000 0.829 217 D CB -0.119 40.329 40.800 -0.587 0.000 0.981 217 D HN 0.411 nan 8.370 nan 0.000 0.464 218 A N 0.823 123.392 122.820 -0.418 0.000 1.917 218 A HA -0.242 4.065 4.320 -0.022 0.000 0.219 218 A C 2.103 179.498 177.584 -0.315 0.000 1.182 218 A CA 2.040 53.929 52.037 -0.247 0.000 0.633 218 A CB -0.720 18.227 19.000 -0.089 0.000 0.819 218 A HN 0.227 nan 8.150 nan 0.000 0.448 219 E N -0.675 119.139 120.200 -0.643 0.000 2.208 219 E HA 0.153 4.490 4.350 -0.022 0.000 0.193 219 E C 1.920 178.367 176.600 -0.254 0.000 0.988 219 E CA 1.186 57.134 56.400 -0.753 0.000 0.828 219 E CB -0.170 29.009 29.700 -0.868 0.000 0.763 219 E HN 0.608 nan 8.360 nan 0.000 0.478 220 A N -0.544 122.139 122.820 -0.229 0.000 2.070 220 A HA 0.125 4.432 4.320 -0.022 0.000 0.202 220 A C 0.792 178.465 177.584 0.148 0.000 1.277 220 A CA 0.434 52.470 52.037 -0.001 0.000 0.872 220 A CB 0.089 19.149 19.000 0.099 0.000 0.933 220 A HN 0.384 nan 8.150 nan 0.000 0.475 221 Y N -4.140 116.184 120.300 0.041 0.000 3.022 221 Y HA 0.470 5.006 4.550 -0.022 0.000 0.275 221 Y C 0.893 176.820 175.900 0.045 0.000 1.071 221 Y CA -0.383 57.756 58.100 0.065 0.000 1.276 221 Y CB -0.391 38.113 38.460 0.073 0.000 1.325 221 Y HN -0.000 nan 8.280 nan 0.000 0.594 222 G N 0.755 109.517 108.800 -0.064 0.000 3.189 222 G HA2 0.352 4.299 3.960 -0.022 0.000 0.225 222 G HA3 0.352 4.299 3.960 -0.022 0.000 0.225 222 G C -0.232 174.653 174.900 -0.024 0.000 1.159 222 G CA 0.103 45.168 45.100 -0.057 0.000 0.763 222 G HN 0.111 nan 8.290 nan 0.000 0.549 223 V N 0.640 120.544 119.914 -0.017 0.000 2.546 223 V HA 0.415 4.522 4.120 -0.022 0.000 0.284 223 V C -0.312 175.704 176.094 -0.130 0.000 1.050 223 V CA -0.464 61.772 62.300 -0.107 0.000 0.981 223 V CB 1.448 33.138 31.823 -0.222 0.000 0.990 223 V HN 0.153 nan 8.190 nan 0.000 0.474 224 K N 2.477 122.762 120.400 -0.192 0.000 2.270 224 K HA 0.796 5.103 4.320 -0.022 0.000 0.255 224 K C -0.540 175.943 176.600 -0.195 0.000 0.936 224 K CA -0.201 55.969 56.287 -0.195 0.000 0.809 224 K CB 2.024 34.324 32.500 -0.333 0.000 1.131 224 K HN 0.681 nan 8.250 nan 0.000 0.427 225 S N 0.114 115.763 115.700 -0.085 0.000 2.625 225 S HA 0.593 5.049 4.470 -0.022 0.000 0.271 225 S C -1.204 173.461 174.600 0.109 0.000 1.161 225 S CA -0.743 57.409 58.200 -0.080 0.000 0.820 225 S CB 1.054 64.174 63.200 -0.133 0.000 1.137 225 S HN 0.692 nan 8.310 nan 0.000 0.470 226 T N 0.184 114.790 114.554 0.088 0.000 2.927 226 T HA 0.512 4.849 4.350 -0.022 0.000 0.281 226 T C 1.274 176.072 174.700 0.164 0.000 0.998 226 T CA -0.531 61.665 62.100 0.160 0.000 1.019 226 T CB 0.782 69.681 68.868 0.051 0.000 1.061 226 T HN 0.426 nan 8.240 nan 0.000 0.518 227 I N 0.809 121.488 120.570 0.183 0.000 2.361 227 I HA -0.055 4.101 4.170 -0.022 0.000 0.251 227 I C 2.344 178.577 176.117 0.192 0.000 1.133 227 I CA 1.484 62.898 61.300 0.189 0.000 1.413 227 I CB -0.592 37.539 38.000 0.217 0.000 1.073 227 I HN 0.832 nan 8.210 nan 0.000 0.424 228 E N -0.032 120.165 120.200 -0.006 0.000 2.047 228 E HA -0.226 4.111 4.350 -0.022 0.000 0.191 228 E C 1.735 178.410 176.600 0.125 0.000 0.987 228 E CA 1.500 57.892 56.400 -0.013 0.000 0.799 228 E CB -0.194 29.385 29.700 -0.202 0.000 0.752 228 E HN 0.470 nan 8.360 nan 0.000 0.449 229 D N 0.066 120.513 120.400 0.079 0.000 2.144 229 D HA -0.117 4.510 4.640 -0.022 0.000 0.199 229 D C 1.817 178.229 176.300 0.187 0.000 0.984 229 D CA 0.914 54.964 54.000 0.083 0.000 0.834 229 D CB 0.003 40.780 40.800 -0.038 0.000 0.955 229 D HN 0.072 nan 8.370 nan 0.000 0.465 230 M N 0.220 119.948 119.600 0.213 0.000 2.200 230 M HA 0.035 4.502 4.480 -0.022 0.000 0.265 230 M C 2.215 178.697 176.300 0.303 0.000 1.066 230 M CA 0.603 56.088 55.300 0.309 0.000 1.127 230 M CB -1.042 31.720 32.600 0.270 0.000 1.379 230 M HN -0.026 nan 8.290 nan 0.000 0.420 231 A N 0.002 122.979 122.820 0.261 0.000 1.902 231 A HA -0.201 4.106 4.320 -0.022 0.000 0.217 231 A C 2.387 180.050 177.584 0.131 0.000 1.181 231 A CA 1.928 54.080 52.037 0.191 0.000 0.623 231 A CB -0.719 18.425 19.000 0.241 0.000 0.818 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 R N -1.420 119.182 120.500 0.170 0.000 2.096 232 R HA -0.168 4.159 4.340 -0.022 0.000 0.235 232 R C 2.149 178.557 176.300 0.180 0.000 1.127 232 R CA 1.459 57.639 56.100 0.133 0.000 0.968 232 R CB -0.375 30.006 30.300 0.135 0.000 0.861 232 R HN 0.835 nan 8.270 nan 0.000 0.440 233 W N 0.520 121.846 121.300 0.044 0.000 2.338 233 W HA -0.222 4.426 4.660 -0.021 0.000 0.304 233 W C 1.457 177.926 176.519 -0.083 0.000 1.212 233 W CA 1.314 58.678 57.345 0.031 0.000 1.264 233 W CB -0.086 29.439 29.460 0.108 0.000 1.142 233 W HN -0.022 nan 8.180 nan 0.000 0.512 234 V N 1.295 121.139 119.914 -0.117 0.000 2.295 234 V HA -0.355 3.752 4.120 -0.022 0.000 0.246 234 V C 2.388 178.147 176.094 -0.558 0.000 1.049 234 V CA 2.341 64.371 62.300 -0.451 0.000 1.024 234 V CB -1.122 30.569 31.823 -0.220 0.000 0.648 234 V HN 0.244 nan 8.190 nan 0.000 0.447 235 Q N -0.157 119.468 119.800 -0.292 0.000 2.112 235 Q HA -0.205 4.122 4.340 -0.022 0.000 0.206 235 Q C 2.472 178.288 176.000 -0.307 0.000 0.987 235 Q CA 2.087 57.733 55.803 -0.261 0.000 0.858 235 Q CB -0.296 28.363 28.738 -0.133 0.000 0.905 235 Q HN 0.615 nan 8.270 nan 0.000 0.420 236 S N 0.729 116.262 115.700 -0.279 0.000 2.383 236 S HA -0.077 4.380 4.470 -0.022 0.000 0.227 236 S C 1.511 175.858 174.600 -0.422 0.000 1.026 236 S CA 0.902 58.946 58.200 -0.260 0.000 0.981 236 S CB -0.158 62.965 63.200 -0.129 0.000 0.818 236 S HN 0.376 nan 8.310 nan 0.000 0.472 237 N N 1.089 119.364 118.700 -0.708 0.000 2.354 237 N HA 0.135 4.862 4.740 -0.022 0.000 0.179 237 N C 1.597 176.616 175.510 -0.819 0.000 1.021 237 N CA 0.449 52.996 53.050 -0.839 0.000 0.887 237 N CB -0.120 37.650 38.487 -1.194 0.000 0.974 237 N HN 0.323 nan 8.380 nan 0.000 0.437 238 L N 0.520 121.225 121.223 -0.863 0.000 2.093 238 L HA -0.034 4.293 4.340 -0.022 0.000 0.208 238 L C 0.808 177.494 176.870 -0.307 0.000 1.085 238 L CA 1.153 55.659 54.840 -0.557 0.000 0.755 238 L CB 0.125 41.904 42.059 -0.468 0.000 0.904 238 L HN -0.064 nan 8.230 nan 0.000 0.435 239 K N -0.786 119.445 120.400 -0.281 0.000 3.029 239 K HA 0.198 4.505 4.320 -0.022 0.000 0.169 239 K C -1.929 174.576 176.600 -0.158 0.000 1.090 239 K CA -1.097 55.079 56.287 -0.184 0.000 0.883 239 K CB 1.311 33.717 32.500 -0.156 0.000 1.080 239 K HN -0.095 nan 8.250 nan 0.000 0.613 240 P HA -0.126 nan 4.420 nan 0.000 0.223 240 P C 1.107 178.362 177.300 -0.075 0.000 1.151 240 P CA 0.461 63.493 63.100 -0.114 0.000 0.787 240 P CB 0.344 31.982 31.700 -0.103 0.000 0.788 241 L N 0.456 121.635 121.223 -0.072 0.000 2.275 241 L HA -0.083 4.244 4.340 -0.022 0.000 0.215 241 L C 1.623 178.464 176.870 -0.049 0.000 1.119 241 L CA 1.662 56.469 54.840 -0.054 0.000 0.790 241 L CB -1.787 40.241 42.059 -0.052 0.000 0.919 241 L HN -0.069 nan 8.230 nan 0.000 0.443 242 D N -0.611 119.754 120.400 -0.058 0.000 2.312 242 D HA 0.006 4.633 4.640 -0.022 0.000 0.211 242 D C 0.952 177.230 176.300 -0.037 0.000 0.964 242 D CA 0.472 54.443 54.000 -0.049 0.000 0.877 242 D CB 0.147 40.911 40.800 -0.060 0.000 0.924 242 D HN 0.238 nan 8.370 nan 0.000 0.515 243 I N 1.660 122.208 120.570 -0.036 0.000 2.416 243 I HA 0.013 4.170 4.170 -0.022 0.000 0.288 243 I C 1.315 177.424 176.117 -0.013 0.000 1.051 243 I CA -0.265 61.024 61.300 -0.019 0.000 1.375 243 I CB 0.857 38.849 38.000 -0.013 0.000 1.407 243 I HN -0.177 nan 8.210 nan 0.000 0.516 244 N N 4.062 122.757 118.700 -0.008 0.000 2.376 244 N HA -0.052 4.675 4.740 -0.022 0.000 0.177 244 N C 0.074 175.581 175.510 -0.005 0.000 1.024 244 N CA 0.608 53.653 53.050 -0.008 0.000 0.893 244 N CB 0.130 38.612 38.487 -0.008 0.000 0.980 244 N HN 0.568 nan 8.380 nan 0.000 0.439 245 E N 1.254 121.454 120.200 0.000 0.000 2.220 245 E HA 0.075 4.412 4.350 -0.022 0.000 0.272 245 E C 0.750 177.352 176.600 0.002 0.000 1.099 245 E CA 0.098 56.499 56.400 0.001 0.000 0.907 245 E CB 0.827 30.531 29.700 0.006 0.000 1.022 245 E HN 0.133 nan 8.360 nan 0.000 0.428 246 K N 1.194 121.594 120.400 -0.000 0.000 2.057 246 K HA -0.148 4.159 4.320 -0.022 0.000 0.206 246 K C 1.984 178.587 176.600 0.005 0.000 1.050 246 K CA 1.728 58.015 56.287 -0.000 0.000 0.935 246 K CB -0.134 32.364 32.500 -0.002 0.000 0.715 246 K HN 0.594 nan 8.250 nan 0.000 0.439 247 T N 0.281 114.839 114.554 0.006 0.000 2.833 247 T HA -0.118 4.219 4.350 -0.022 0.000 0.269 247 T C 1.854 176.568 174.700 0.022 0.000 1.054 247 T CA 0.841 62.948 62.100 0.012 0.000 1.135 247 T CB -0.211 68.660 68.868 0.005 0.000 0.869 247 T HN 0.035 nan 8.240 nan 0.000 0.466 248 L N 1.315 122.552 121.223 0.024 0.000 2.044 248 L HA 0.099 4.426 4.340 -0.022 0.000 0.205 248 L C 2.847 179.741 176.870 0.040 0.000 1.075 248 L CA 1.943 56.809 54.840 0.044 0.000 0.747 248 L CB -1.167 40.922 42.059 0.049 0.000 0.903 248 L HN 0.433 nan 8.230 nan 0.000 0.435 249 Q N -0.670 119.141 119.800 0.019 0.000 2.045 249 Q HA -0.349 3.978 4.340 -0.022 0.000 0.206 249 Q C 2.302 178.306 176.000 0.007 0.000 0.991 249 Q CA 2.610 58.413 55.803 0.001 0.000 0.851 249 Q CB -0.322 28.411 28.738 -0.008 0.000 0.911 249 Q HN 0.723 nan 8.270 nan 0.000 0.418 250 Q N -0.728 119.081 119.800 0.016 0.000 2.084 250 Q HA -0.122 4.205 4.340 -0.022 0.000 0.202 250 Q C 1.989 178.017 176.000 0.047 0.000 0.978 250 Q CA 1.707 57.524 55.803 0.024 0.000 0.844 250 Q CB -0.513 28.238 28.738 0.023 0.000 0.898 250 Q HN 0.535 nan 8.270 nan 0.000 0.426 251 G N 1.066 109.903 108.800 0.060 0.000 2.440 251 G HA2 -0.258 3.689 3.960 -0.022 0.000 0.218 251 G HA3 -0.258 3.689 3.960 -0.022 0.000 0.218 251 G C 1.393 176.364 174.900 0.118 0.000 1.154 251 G CA 1.053 46.209 45.100 0.095 0.000 0.767 251 G HN 0.406 nan 8.290 nan 0.000 0.552 252 I N 0.296 120.918 120.570 0.087 0.000 2.208 252 I HA -0.249 3.908 4.170 -0.022 0.000 0.245 252 I C 3.054 179.206 176.117 0.058 0.000 1.097 252 I CA 1.369 62.709 61.300 0.066 0.000 1.363 252 I CB -0.270 37.712 38.000 -0.029 0.000 1.051 252 I HN 0.257 nan 8.210 nan 0.000 0.413 253 Q N 0.353 120.172 119.800 0.032 0.000 2.119 253 Q HA -0.156 4.171 4.340 -0.022 0.000 0.201 253 Q C 2.365 178.401 176.000 0.060 0.000 0.972 253 Q CA 1.272 57.086 55.803 0.019 0.000 0.847 253 Q CB -0.109 28.628 28.738 -0.002 0.000 0.903 253 Q HN 0.530 nan 8.270 nan 0.000 0.433 254 L N 0.056 121.339 121.223 0.100 0.000 2.141 254 L HA -0.129 4.198 4.340 -0.022 0.000 0.209 254 L C 2.410 179.436 176.870 0.260 0.000 1.094 254 L CA 0.765 55.703 54.840 0.163 0.000 0.763 254 L CB -0.491 41.669 42.059 0.167 0.000 0.908 254 L HN 0.211 nan 8.230 nan 0.000 0.437 255 A N -0.811 122.159 122.820 0.249 0.000 2.015 255 A HA -0.187 4.120 4.320 -0.022 0.000 0.219 255 A C 2.065 179.876 177.584 0.379 0.000 1.163 255 A CA 1.216 53.456 52.037 0.337 0.000 0.646 255 A CB -0.234 19.004 19.000 0.396 0.000 0.806 255 A HN 0.484 nan 8.150 nan 0.000 0.448 256 Q N -0.091 119.847 119.800 0.231 0.000 2.247 256 Q HA 0.192 4.518 4.340 -0.022 0.000 0.204 256 Q C -0.144 175.883 176.000 0.045 0.000 0.872 256 Q CA -0.333 55.546 55.803 0.127 0.000 0.951 256 Q CB 0.438 29.169 28.738 -0.012 0.000 1.099 256 Q HN 0.508 nan 8.270 nan 0.000 0.501 257 S N 0.940 116.655 115.700 0.025 0.000 2.579 257 S HA 0.193 4.650 4.470 -0.022 0.000 0.275 257 S C 0.058 174.469 174.600 -0.314 0.000 1.345 257 S CA -0.052 58.013 58.200 -0.225 0.000 1.031 257 S CB 0.538 63.488 63.200 -0.416 0.000 0.892 257 S HN 0.233 nan 8.310 nan 0.000 0.529 258 R N 1.501 121.775 120.500 -0.377 0.000 2.204 258 R HA 0.249 4.576 4.340 -0.022 0.000 0.341 258 R C -0.356 175.751 176.300 -0.322 0.000 1.035 258 R CA -0.143 55.842 56.100 -0.192 0.000 0.887 258 R CB 0.371 30.566 30.300 -0.176 0.000 1.114 258 R HN 0.680 nan 8.270 nan 0.000 0.473 259 Y N 0.668 120.956 120.300 -0.021 0.000 2.436 259 Y HA 0.130 4.667 4.550 -0.022 0.000 0.288 259 Y C 0.130 175.669 175.900 -0.603 0.000 1.112 259 Y CA 0.399 58.305 58.100 -0.323 0.000 1.220 259 Y CB 0.521 38.803 38.460 -0.296 0.000 1.073 259 Y HN 0.453 nan 8.280 nan 0.000 0.552 260 W N -0.373 121.087 121.300 0.268 0.000 3.167 260 W HA 0.539 5.186 4.660 -0.022 0.000 0.324 260 W C -0.938 175.681 176.519 0.167 0.000 1.230 260 W CA -0.991 56.468 57.345 0.190 0.000 1.184 260 W CB 1.091 30.649 29.460 0.163 0.000 1.414 260 W HN -0.461 nan 8.180 nan 0.000 0.551 261 Q N 1.383 121.373 119.800 0.317 0.000 2.353 261 Q HA 0.682 5.009 4.340 -0.022 0.000 0.268 261 Q C -1.283 174.736 176.000 0.031 0.000 1.045 261 Q CA -0.452 55.369 55.803 0.030 0.000 0.811 261 Q CB 2.508 31.184 28.738 -0.103 0.000 1.305 261 Q HN 0.451 nan 8.270 nan 0.000 0.447 262 T N 2.466 116.990 114.554 -0.049 0.000 2.937 262 T HA 0.601 4.938 4.350 -0.022 0.000 0.297 262 T C 0.320 174.970 174.700 -0.084 0.000 0.991 262 T CA 0.738 62.813 62.100 -0.042 0.000 0.990 262 T CB 0.823 69.685 68.868 -0.009 0.000 0.991 262 T HN 1.010 nan 8.240 nan 0.000 0.440 263 G N 5.251 114.003 108.800 -0.080 0.000 2.622 263 G HA2 -0.319 3.628 3.960 -0.022 0.000 0.307 263 G HA3 -0.319 3.628 3.960 -0.022 0.000 0.307 263 G C 0.387 175.205 174.900 -0.137 0.000 1.226 263 G CA 0.905 45.953 45.100 -0.086 0.000 0.997 263 G HN 0.991 nan 8.290 nan 0.000 0.551 264 D N -0.025 120.301 120.400 -0.123 0.000 2.342 264 D HA 0.287 4.914 4.640 -0.022 0.000 0.221 264 D C 1.055 177.245 176.300 -0.183 0.000 1.101 264 D CA 0.157 54.071 54.000 -0.145 0.000 0.837 264 D CB 0.079 40.835 40.800 -0.073 0.000 0.938 264 D HN 0.457 nan 8.370 nan 0.000 0.508 265 M N 0.828 120.311 119.600 -0.195 0.000 2.423 265 M HA 0.375 4.842 4.480 -0.022 0.000 0.335 265 M C -1.624 174.528 176.300 -0.248 0.000 1.177 265 M CA -0.585 54.666 55.300 -0.081 0.000 1.038 265 M CB 1.605 34.251 32.600 0.077 0.000 1.641 265 M HN -0.152 nan 8.290 nan 0.000 0.455 266 Y N 1.649 122.058 120.300 0.183 0.000 2.393 266 Y HA 0.372 4.909 4.550 -0.022 0.000 0.341 266 Y C -0.203 175.857 175.900 0.268 0.000 0.988 266 Y CA -0.730 57.490 58.100 0.200 0.000 1.078 266 Y CB 1.495 40.038 38.460 0.139 0.000 1.203 266 Y HN 0.542 nan 8.280 nan 0.000 0.453 267 Q N 1.964 122.042 119.800 0.462 0.000 2.296 267 Q HA 0.544 4.871 4.340 -0.022 0.000 0.257 267 Q C -0.001 176.294 176.000 0.491 0.000 0.942 267 Q CA -0.211 55.869 55.803 0.462 0.000 0.939 267 Q CB 1.166 30.196 28.738 0.487 0.000 1.198 267 Q HN 0.897 nan 8.270 nan 0.000 0.429 268 G N 2.752 111.815 108.800 0.438 0.000 2.736 268 G HA2 0.483 4.430 3.960 -0.022 0.000 0.229 268 G HA3 0.483 4.430 3.960 -0.022 0.000 0.229 268 G C -0.902 174.165 174.900 0.278 0.000 1.380 268 G CA -0.839 44.541 45.100 0.468 0.000 1.040 268 G HN 0.604 nan 8.290 nan 0.000 0.568 269 L N 1.202 122.562 121.223 0.230 0.000 2.282 269 L HA 0.432 4.759 4.340 -0.022 0.000 0.287 269 L C 1.449 178.371 176.870 0.087 0.000 1.075 269 L CA 0.431 55.283 54.840 0.020 0.000 0.839 269 L CB 0.360 42.416 42.059 -0.004 0.000 1.219 269 L HN 1.039 nan 8.230 nan 0.000 0.434 270 G N 2.205 111.022 108.800 0.028 0.000 4.148 270 G HA2 -0.313 3.634 3.960 -0.022 0.000 0.221 270 G HA3 -0.313 3.634 3.960 -0.022 0.000 0.221 270 G C 0.043 174.991 174.900 0.081 0.000 1.373 270 G CA -0.107 45.009 45.100 0.026 0.000 0.940 270 G HN 0.535 nan 8.290 nan 0.000 0.610 271 W N 2.490 123.919 121.300 0.216 0.000 2.170 271 W HA 0.543 5.190 4.660 -0.021 0.000 0.342 271 W C 0.847 177.516 176.519 0.249 0.000 1.294 271 W CA -0.121 57.349 57.345 0.209 0.000 1.246 271 W CB 0.364 29.918 29.460 0.156 0.000 1.156 271 W HN 0.347 nan 8.180 nan 0.000 0.572 272 E N 1.740 122.292 120.200 0.587 0.000 2.227 272 E HA 0.592 4.929 4.350 -0.022 0.000 0.268 272 E C -0.817 176.085 176.600 0.503 0.000 0.907 272 E CA -1.159 55.553 56.400 0.520 0.000 0.786 272 E CB 1.706 31.707 29.700 0.502 0.000 1.191 272 E HN 0.175 nan 8.360 nan 0.000 0.411 273 M N 1.863 121.708 119.600 0.410 0.000 2.501 273 M HA 0.462 4.929 4.480 -0.022 0.000 0.293 273 M C -1.548 174.977 176.300 0.374 0.000 1.192 273 M CA -0.410 55.068 55.300 0.297 0.000 0.886 273 M CB 1.711 34.415 32.600 0.174 0.000 1.710 273 M HN 0.298 nan 8.290 nan 0.000 0.457 274 L N 0.377 121.780 121.223 0.299 0.000 2.350 274 L HA 0.580 4.907 4.340 -0.022 0.000 0.260 274 L C -0.728 176.304 176.870 0.271 0.000 1.015 274 L CA -0.702 54.325 54.840 0.313 0.000 0.821 274 L CB 1.657 43.808 42.059 0.154 0.000 1.370 274 L HN 0.541 nan 8.230 nan 0.000 0.416 275 D N 0.758 121.311 120.400 0.254 0.000 2.424 275 D HA -0.023 4.604 4.640 -0.022 0.000 0.244 275 D C -0.877 175.551 176.300 0.212 0.000 1.134 275 D CA 0.226 54.335 54.000 0.182 0.000 0.881 275 D CB 1.022 41.900 40.800 0.131 0.000 1.191 275 D HN 0.364 nan 8.370 nan 0.000 0.445 276 W N 4.625 125.971 121.300 0.078 0.000 2.433 276 W HA 0.280 4.927 4.660 -0.022 0.000 0.315 276 W C -2.343 174.220 176.519 0.073 0.000 1.087 276 W CA -1.870 55.539 57.345 0.106 0.000 1.205 276 W CB 1.202 30.743 29.460 0.135 0.000 1.288 276 W HN 0.227 nan 8.180 nan 0.000 0.504 277 P HA 0.130 nan 4.420 nan 0.000 0.275 277 P C -0.374 176.593 177.300 -0.556 0.000 1.227 277 P CA -0.004 62.353 63.100 -1.238 0.000 0.781 277 P CB 1.565 32.710 31.700 -0.925 0.000 0.906 278 V N -0.397 119.202 119.914 -0.525 0.000 2.837 278 V HA 0.453 4.560 4.120 -0.022 0.000 0.310 278 V C 0.330 176.173 176.094 -0.418 0.000 1.059 278 V CA -1.062 61.042 62.300 -0.327 0.000 1.004 278 V CB 1.105 32.733 31.823 -0.325 0.000 1.045 278 V HN 0.533 nan 8.190 nan 0.000 0.465 279 N N 4.172 122.658 118.700 -0.358 0.000 2.401 279 N HA 0.327 5.054 4.740 -0.022 0.000 0.255 279 N C -1.362 173.816 175.510 -0.553 0.000 1.110 279 N CA -2.207 50.608 53.050 -0.392 0.000 0.949 279 N CB 1.242 39.571 38.487 -0.263 0.000 1.110 279 N HN 0.503 nan 8.380 nan 0.000 0.490 280 P HA -0.115 nan 4.420 nan 0.000 0.216 280 P C 0.429 177.357 177.300 -0.620 0.000 1.150 280 P CA 1.088 63.526 63.100 -1.103 0.000 0.837 280 P CB 0.431 31.012 31.700 -1.864 0.000 0.786 281 D N -0.511 119.621 120.400 -0.446 0.000 2.158 281 D HA -0.140 4.487 4.640 -0.022 0.000 0.197 281 D C 2.215 178.377 176.300 -0.231 0.000 0.995 281 D CA 1.327 55.160 54.000 -0.279 0.000 0.846 281 D CB -0.861 39.814 40.800 -0.208 0.000 0.941 281 D HN 0.130 nan 8.370 nan 0.000 0.456 282 S N -0.142 115.410 115.700 -0.246 0.000 2.355 282 S HA -0.108 4.348 4.470 -0.022 0.000 0.222 282 S C 2.121 176.624 174.600 -0.162 0.000 1.031 282 S CA 1.171 59.262 58.200 -0.182 0.000 0.993 282 S CB -0.241 62.854 63.200 -0.174 0.000 0.859 282 S HN 0.406 nan 8.310 nan 0.000 0.453 283 I N -0.849 119.581 120.570 -0.233 0.000 2.353 283 I HA -0.002 4.155 4.170 -0.022 0.000 0.248 283 I C 2.115 178.179 176.117 -0.088 0.000 1.119 283 I CA 1.160 62.368 61.300 -0.153 0.000 1.417 283 I CB -0.547 37.257 38.000 -0.326 0.000 1.078 283 I HN 0.227 nan 8.210 nan 0.000 0.421 284 I N 1.963 122.434 120.570 -0.166 0.000 2.133 284 I HA -0.229 3.928 4.170 -0.022 0.000 0.238 284 I C 2.360 178.424 176.117 -0.089 0.000 1.074 284 I CA 1.518 62.745 61.300 -0.120 0.000 1.342 284 I CB -0.658 37.253 38.000 -0.148 0.000 1.053 284 I HN 0.282 nan 8.210 nan 0.000 0.404 285 N N 1.177 119.817 118.700 -0.099 0.000 2.166 285 N HA -0.115 4.612 4.740 -0.022 0.000 0.186 285 N C 1.884 177.359 175.510 -0.059 0.000 1.019 285 N CA 1.577 54.582 53.050 -0.075 0.000 0.856 285 N CB -0.825 37.614 38.487 -0.079 0.000 0.993 285 N HN 0.423 nan 8.380 nan 0.000 0.426 286 G N 0.428 109.196 108.800 -0.052 0.000 2.448 286 G HA2 -0.228 3.718 3.960 -0.022 0.000 0.219 286 G HA3 -0.228 3.718 3.960 -0.022 0.000 0.219 286 G C 1.638 176.530 174.900 -0.013 0.000 1.127 286 G CA 1.295 46.380 45.100 -0.025 0.000 0.766 286 G HN 0.512 nan 8.290 nan 0.000 0.552 287 S N -0.147 115.544 115.700 -0.014 0.000 2.453 287 S HA -0.036 4.421 4.470 -0.022 0.000 0.231 287 S C 0.922 175.477 174.600 -0.075 0.000 1.005 287 S CA 0.331 58.510 58.200 -0.035 0.000 0.949 287 S CB -0.122 63.049 63.200 -0.048 0.000 0.774 287 S HN 0.296 nan 8.310 nan 0.000 0.510 288 D N 2.049 122.409 120.400 -0.066 0.000 2.493 288 D HA 0.057 4.684 4.640 -0.022 0.000 0.240 288 D C 0.373 176.629 176.300 -0.074 0.000 1.142 288 D CA 0.097 54.058 54.000 -0.066 0.000 0.872 288 D CB 0.470 41.239 40.800 -0.051 0.000 1.173 288 D HN 0.116 nan 8.370 nan 0.000 0.467 289 N N 3.202 121.854 118.700 -0.079 0.000 2.453 289 N HA -0.101 4.626 4.740 -0.022 0.000 0.183 289 N C 1.303 176.778 175.510 -0.059 0.000 1.041 289 N CA 0.421 53.418 53.050 -0.088 0.000 0.900 289 N CB 0.061 38.500 38.487 -0.080 0.000 0.961 289 N HN 0.507 nan 8.380 nan 0.000 0.443 290 K N 0.301 120.676 120.400 -0.042 0.000 2.163 290 K HA -0.160 4.147 4.320 -0.022 0.000 0.210 290 K C 1.548 178.128 176.600 -0.033 0.000 1.048 290 K CA 1.208 57.476 56.287 -0.031 0.000 0.928 290 K CB -0.018 32.467 32.500 -0.026 0.000 0.716 290 K HN 0.264 nan 8.250 nan 0.000 0.459 291 I N -0.836 119.708 120.570 -0.043 0.000 2.947 291 I HA -0.016 4.141 4.170 -0.022 0.000 0.263 291 I C 2.254 178.340 176.117 -0.050 0.000 1.130 291 I CA 0.333 61.608 61.300 -0.041 0.000 1.448 291 I CB -0.017 37.960 38.000 -0.039 0.000 1.222 291 I HN 0.036 nan 8.210 nan 0.000 0.453 292 A N 0.927 123.700 122.820 -0.079 0.000 1.972 292 A HA -0.056 4.251 4.320 -0.022 0.000 0.219 292 A C 2.074 179.566 177.584 -0.152 0.000 1.169 292 A CA 1.325 53.285 52.037 -0.128 0.000 0.635 292 A CB -0.598 18.282 19.000 -0.200 0.000 0.810 292 A HN 0.413 nan 8.150 nan 0.000 0.446 293 L N -0.837 120.321 121.223 -0.108 0.000 2.607 293 L HA 0.263 4.590 4.340 -0.022 0.000 0.228 293 L C 1.091 177.969 176.870 0.013 0.000 1.123 293 L CA -0.158 54.655 54.840 -0.046 0.000 0.890 293 L CB -0.249 41.788 42.059 -0.036 0.000 1.103 293 L HN 0.358 nan 8.230 nan 0.000 0.468 294 A N 0.761 123.579 122.820 -0.003 0.000 2.340 294 A HA 0.650 4.957 4.320 -0.022 0.000 0.268 294 A C 0.449 178.033 177.584 0.000 0.000 1.100 294 A CA -0.213 51.828 52.037 0.008 0.000 0.803 294 A CB 0.471 19.464 19.000 -0.012 0.000 1.043 294 A HN 0.206 nan 8.150 nan 0.000 0.488 295 A N 2.606 125.428 122.820 0.003 0.000 2.454 295 A HA 0.572 4.879 4.320 -0.022 0.000 0.260 295 A C 0.311 177.783 177.584 -0.187 0.000 1.106 295 A CA -0.136 51.834 52.037 -0.112 0.000 0.780 295 A CB 0.044 18.961 19.000 -0.138 0.000 1.044 295 A HN 0.708 nan 8.150 nan 0.000 0.498 296 R N 2.275 122.639 120.500 -0.226 0.000 2.673 296 R HA 0.472 4.798 4.340 -0.022 0.000 0.281 296 R C -3.207 172.950 176.300 -0.239 0.000 0.991 296 R CA -2.260 53.727 56.100 -0.190 0.000 0.896 296 R CB 1.603 31.843 30.300 -0.101 0.000 1.201 296 R HN 0.397 nan 8.270 nan 0.000 0.457 297 P HA 0.052 nan 4.420 nan 0.000 0.268 297 P C -0.261 176.975 177.300 -0.107 0.000 1.205 297 P CA -0.290 62.698 63.100 -0.187 0.000 0.771 297 P CB 0.589 32.212 31.700 -0.128 0.000 0.858 298 V N -0.057 119.807 119.914 -0.083 0.000 2.628 298 V HA 0.542 4.649 4.120 -0.022 0.000 0.306 298 V C -0.166 176.027 176.094 0.166 0.000 1.045 298 V CA -1.101 61.223 62.300 0.040 0.000 0.905 298 V CB 1.934 33.751 31.823 -0.009 0.000 0.997 298 V HN 0.347 nan 8.190 nan 0.000 0.436 299 K N 3.105 123.637 120.400 0.219 0.000 2.234 299 K HA 0.720 5.027 4.320 -0.022 0.000 0.277 299 K C 0.180 176.993 176.600 0.356 0.000 1.038 299 K CA -0.252 56.173 56.287 0.229 0.000 0.888 299 K CB 1.297 33.875 32.500 0.131 0.000 1.091 299 K HN 1.160 nan 8.250 nan 0.000 0.467 300 A N 5.223 128.242 122.820 0.331 0.000 2.477 300 A HA 0.221 4.528 4.320 -0.022 0.000 0.246 300 A C -0.031 177.533 177.584 -0.033 0.000 1.078 300 A CA -0.305 51.771 52.037 0.064 0.000 0.770 300 A CB 0.050 19.067 19.000 0.028 0.000 1.011 300 A HN 0.647 nan 8.150 nan 0.000 0.494 301 I N 3.381 123.850 120.570 -0.168 0.000 2.287 301 I HA 0.226 4.383 4.170 -0.022 0.000 0.290 301 I C 0.030 176.052 176.117 -0.159 0.000 1.069 301 I CA 0.281 61.517 61.300 -0.107 0.000 1.237 301 I CB 0.025 37.975 38.000 -0.084 0.000 1.418 301 I HN 0.497 nan 8.210 nan 0.000 0.481 302 T N 7.488 121.985 114.554 -0.095 0.000 2.893 302 T HA 0.464 4.800 4.350 -0.022 0.000 0.324 302 T C -1.682 172.983 174.700 -0.058 0.000 1.082 302 T CA -0.927 61.123 62.100 -0.082 0.000 0.983 302 T CB 1.239 70.080 68.868 -0.046 0.000 1.005 302 T HN 0.419 nan 8.240 nan 0.000 0.475 303 P HA 0.512 nan 4.420 nan 0.000 0.278 303 P C -3.029 174.185 177.300 -0.143 0.000 1.266 303 P CA -2.131 60.912 63.100 -0.095 0.000 0.807 303 P CB -0.004 31.654 31.700 -0.070 0.000 1.094 304 P HA 0.070 nan 4.420 nan 0.000 0.266 304 P C -0.317 176.822 177.300 -0.269 0.000 1.195 304 P CA 0.389 63.289 63.100 -0.333 0.000 0.768 304 P CB -0.049 31.292 31.700 -0.598 0.000 0.838 305 T N 5.218 119.615 114.554 -0.261 0.000 2.851 305 T HA 0.249 4.586 4.350 -0.022 0.000 0.298 305 T C -2.112 172.455 174.700 -0.221 0.000 0.977 305 T CA -1.068 60.907 62.100 -0.208 0.000 1.126 305 T CB -0.175 68.569 68.868 -0.207 0.000 0.916 305 T HN 0.276 nan 8.240 nan 0.000 0.529 306 P HA 0.208 nan 4.420 nan 0.000 0.270 306 P C -0.492 176.729 177.300 -0.130 0.000 1.223 306 P CA -0.507 62.512 63.100 -0.134 0.000 0.785 306 P CB 0.283 31.927 31.700 -0.093 0.000 0.923 307 A N 2.070 124.828 122.820 -0.103 0.000 2.572 307 A HA 0.048 4.355 4.320 -0.022 0.000 0.256 307 A C 0.163 177.688 177.584 -0.098 0.000 1.041 307 A CA 0.294 52.276 52.037 -0.093 0.000 0.790 307 A CB -0.918 18.041 19.000 -0.068 0.000 0.947 307 A HN 0.360 nan 8.150 nan 0.000 0.518 308 V N 5.754 125.601 119.914 -0.112 0.000 2.406 308 V HA 0.138 4.245 4.120 -0.022 0.000 0.272 308 V C 1.534 177.583 176.094 -0.074 0.000 1.043 308 V CA -0.226 62.015 62.300 -0.098 0.000 0.915 308 V CB 0.937 32.685 31.823 -0.125 0.000 0.988 308 V HN 1.059 nan 8.190 nan 0.000 0.466 309 R N 3.497 123.963 120.500 -0.057 0.000 2.075 309 R HA 0.001 4.328 4.340 -0.022 0.000 0.232 309 R C 1.374 177.655 176.300 -0.031 0.000 1.126 309 R CA 1.282 57.351 56.100 -0.052 0.000 0.963 309 R CB -0.077 30.195 30.300 -0.048 0.000 0.858 309 R HN 0.765 nan 8.270 nan 0.000 0.435 310 A N 1.465 124.295 122.820 0.016 0.000 3.048 310 A HA 0.222 4.529 4.320 -0.022 0.000 0.264 310 A C -0.571 177.104 177.584 0.151 0.000 1.796 310 A CA 0.162 52.266 52.037 0.111 0.000 1.445 310 A CB 0.001 19.091 19.000 0.149 0.000 1.074 310 A HN 0.058 nan 8.150 nan 0.000 0.621 311 S N 0.580 116.334 115.700 0.089 0.000 2.548 311 S HA 0.501 4.958 4.470 -0.022 0.000 0.286 311 S C -0.894 173.774 174.600 0.114 0.000 1.098 311 S CA -0.574 57.689 58.200 0.104 0.000 0.930 311 S CB 1.151 64.327 63.200 -0.039 0.000 1.070 311 S HN 0.688 nan 8.310 nan 0.000 0.480 312 W N 4.133 125.448 121.300 0.027 0.000 2.342 312 W HA 0.531 5.178 4.660 -0.022 0.000 0.310 312 W C -1.739 174.618 176.519 -0.270 0.000 1.128 312 W CA -0.481 56.809 57.345 -0.092 0.000 1.322 312 W CB 0.492 30.001 29.460 0.082 0.000 1.251 312 W HN 0.324 nan 8.180 nan 0.000 0.439 313 V N 7.648 127.141 119.914 -0.702 0.000 2.435 313 V HA 0.423 4.530 4.120 -0.022 0.000 0.290 313 V C -0.047 175.642 176.094 -0.676 0.000 1.030 313 V CA -0.374 61.465 62.300 -0.768 0.000 0.881 313 V CB 1.299 32.200 31.823 -1.538 0.000 0.983 313 V HN 0.660 nan 8.190 nan 0.000 0.445 314 H N 2.476 121.485 119.070 -0.101 0.000 2.981 314 H HA 0.888 5.431 4.556 -0.021 0.000 0.327 314 H C -1.346 174.250 175.328 0.446 0.000 1.342 314 H CA -1.283 54.840 56.048 0.124 0.000 1.123 314 H CB 2.201 32.064 29.762 0.168 0.000 1.851 314 H HN 0.432 nan 8.280 nan 0.000 0.531 315 K N 1.358 121.892 120.400 0.224 0.000 2.571 315 K HA 0.253 4.560 4.320 -0.022 0.000 0.252 315 K C -1.326 175.381 176.600 0.179 0.000 0.956 315 K CA -0.096 56.264 56.287 0.121 0.000 0.822 315 K CB 2.063 34.605 32.500 0.069 0.000 1.286 315 K HN 0.903 nan 8.250 nan 0.000 0.439 316 T N -0.013 114.660 114.554 0.198 0.000 2.918 316 T HA 0.876 5.213 4.350 -0.022 0.000 0.283 316 T C 0.322 175.110 174.700 0.147 0.000 1.001 316 T CA -0.419 61.831 62.100 0.249 0.000 1.041 316 T CB 1.593 70.519 68.868 0.096 0.000 1.028 316 T HN 0.651 nan 8.240 nan 0.000 0.511 317 G N -0.577 108.312 108.800 0.147 0.000 2.703 317 G HA2 0.731 4.677 3.960 -0.022 0.000 0.294 317 G HA3 0.731 4.677 3.960 -0.022 0.000 0.294 317 G C -1.569 173.413 174.900 0.136 0.000 1.451 317 G CA -0.509 44.677 45.100 0.143 0.000 0.869 317 G HN 1.136 nan 8.290 nan 0.000 0.516 318 A N 0.176 123.076 122.820 0.132 0.000 2.587 318 A HA 0.995 5.302 4.320 -0.022 0.000 0.293 318 A C 0.033 177.707 177.584 0.151 0.000 1.087 318 A CA 0.127 52.252 52.037 0.147 0.000 0.692 318 A CB 1.701 20.753 19.000 0.087 0.000 1.291 318 A HN 1.962 nan 8.150 nan 0.000 0.407 319 T N -2.294 112.390 114.554 0.217 0.000 2.807 319 T HA 0.615 4.952 4.350 -0.022 0.000 0.277 319 T C 1.371 176.190 174.700 0.197 0.000 1.006 319 T CA 0.185 62.396 62.100 0.185 0.000 1.006 319 T CB 0.962 69.981 68.868 0.252 0.000 1.274 319 T HN 1.629 nan 8.240 nan 0.000 0.569 320 G N -0.163 108.734 108.800 0.162 0.000 2.503 320 G HA2 0.057 4.004 3.960 -0.022 0.000 0.221 320 G HA3 0.057 4.004 3.960 -0.022 0.000 0.221 320 G C 1.177 176.173 174.900 0.160 0.000 1.131 320 G CA 0.775 45.956 45.100 0.135 0.000 0.756 320 G HN 1.201 nan 8.290 nan 0.000 0.572 321 G N -1.556 107.391 108.800 0.246 0.000 3.192 321 G HA2 0.485 4.432 3.960 -0.022 0.000 0.239 321 G HA3 0.485 4.432 3.960 -0.022 0.000 0.239 321 G C -0.355 174.547 174.900 0.004 0.000 1.084 321 G CA -0.463 44.709 45.100 0.120 0.000 0.784 321 G HN 0.207 nan 8.290 nan 0.000 0.540 322 F N -0.611 119.471 119.950 0.220 0.000 2.613 322 F HA 0.709 5.222 4.527 -0.023 0.000 0.314 322 F C 0.271 176.199 175.800 0.213 0.000 1.075 322 F CA -1.073 57.093 58.000 0.276 0.000 0.945 322 F CB 2.441 41.629 39.000 0.313 0.000 1.310 322 F HN 0.018 nan 8.300 nan 0.000 0.467 323 G N 0.749 109.803 108.800 0.422 0.000 2.732 323 G HA2 0.582 4.529 3.960 -0.022 0.000 0.295 323 G HA3 0.582 4.529 3.960 -0.022 0.000 0.295 323 G C -1.690 173.350 174.900 0.234 0.000 1.456 323 G CA -0.597 44.629 45.100 0.211 0.000 1.050 323 G HN 0.560 nan 8.290 nan 0.000 0.525 324 S N 0.129 115.945 115.700 0.194 0.000 2.599 324 S HA 0.797 5.254 4.470 -0.022 0.000 0.294 324 S C -1.741 173.026 174.600 0.279 0.000 1.094 324 S CA -0.617 57.718 58.200 0.224 0.000 0.931 324 S CB 2.025 65.356 63.200 0.219 0.000 1.093 324 S HN 0.679 nan 8.310 nan 0.000 0.488 325 Y N 0.736 121.122 120.300 0.144 0.000 2.482 325 Y HA 0.608 5.145 4.550 -0.022 0.000 0.334 325 Y C -1.779 174.256 175.900 0.225 0.000 1.091 325 Y CA -0.725 57.477 58.100 0.170 0.000 1.027 325 Y CB 0.998 39.558 38.460 0.166 0.000 1.306 325 Y HN 0.470 nan 8.280 nan 0.000 0.446 326 V N 4.618 124.360 119.914 -0.287 0.000 2.656 326 V HA 0.986 5.093 4.120 -0.022 0.000 0.307 326 V C -0.780 175.065 176.094 -0.414 0.000 1.051 326 V CA -0.300 61.912 62.300 -0.147 0.000 0.893 326 V CB 1.494 33.472 31.823 0.259 0.000 0.999 326 V HN 0.993 nan 8.190 nan 0.000 0.426 327 A N 4.415 127.033 122.820 -0.337 0.000 2.549 327 A HA 1.034 5.341 4.320 -0.022 0.000 0.297 327 A C -1.321 176.003 177.584 -0.434 0.000 1.061 327 A CA -0.513 51.197 52.037 -0.545 0.000 0.690 327 A CB 1.858 20.423 19.000 -0.725 0.000 1.287 327 A HN 1.446 nan 8.150 nan 0.000 0.402 328 F N -0.934 118.568 119.950 -0.747 0.000 2.693 328 F HA 0.820 5.334 4.527 -0.022 0.000 0.309 328 F C -1.455 173.972 175.800 -0.621 0.000 1.129 328 F CA -1.208 56.419 58.000 -0.621 0.000 0.948 328 F CB 1.265 39.969 39.000 -0.493 0.000 1.315 328 F HN 0.302 nan 8.300 nan 0.000 0.447 329 I N 2.503 122.879 120.570 -0.323 0.000 2.495 329 I HA 0.318 4.475 4.170 -0.022 0.000 0.277 329 I C -2.139 173.848 176.117 -0.216 0.000 1.045 329 I CA -1.823 59.245 61.300 -0.387 0.000 1.135 329 I CB 1.780 39.383 38.000 -0.662 0.000 1.241 329 I HN 0.381 nan 8.210 nan 0.000 0.469 330 P HA -0.230 nan 4.420 nan 0.000 0.215 330 P C 1.501 178.726 177.300 -0.125 0.000 1.157 330 P CA 1.205 64.256 63.100 -0.083 0.000 0.874 330 P CB 0.378 32.044 31.700 -0.057 0.000 0.790 331 E N -0.055 120.069 120.200 -0.126 0.000 2.169 331 E HA -0.237 4.100 4.350 -0.022 0.000 0.202 331 E C 1.258 177.779 176.600 -0.131 0.000 1.016 331 E CA 1.689 58.027 56.400 -0.104 0.000 0.817 331 E CB -0.363 29.296 29.700 -0.069 0.000 0.736 331 E HN 0.036 nan 8.360 nan 0.000 0.462 332 K N -0.066 120.214 120.400 -0.200 0.000 2.358 332 K HA 0.093 4.400 4.320 -0.022 0.000 0.200 332 K C -0.337 176.137 176.600 -0.211 0.000 1.030 332 K CA 0.484 56.648 56.287 -0.205 0.000 1.097 332 K CB 0.519 32.853 32.500 -0.277 0.000 0.862 332 K HN 0.228 nan 8.250 nan 0.000 0.534 333 E N 0.725 120.809 120.200 -0.192 0.000 2.440 333 E HA -0.233 4.104 4.350 -0.022 0.000 0.246 333 E C -0.628 175.856 176.600 -0.193 0.000 1.165 333 E CA 0.249 56.534 56.400 -0.190 0.000 0.726 333 E CB -1.468 28.117 29.700 -0.193 0.000 1.271 333 E HN 0.029 nan 8.360 nan 0.000 0.397 334 L N -0.158 120.953 121.223 -0.186 0.000 2.385 334 L HA 0.796 5.123 4.340 -0.022 0.000 0.273 334 L C 0.171 176.959 176.870 -0.135 0.000 0.990 334 L CA 0.207 54.959 54.840 -0.147 0.000 0.821 334 L CB 2.015 43.969 42.059 -0.174 0.000 1.279 334 L HN 0.084 nan 8.230 nan 0.000 0.412 335 G N 4.134 112.889 108.800 -0.076 0.000 2.623 335 G HA2 0.636 4.583 3.960 -0.022 0.000 0.290 335 G HA3 0.636 4.583 3.960 -0.022 0.000 0.290 335 G C -2.195 172.698 174.900 -0.011 0.000 1.437 335 G CA -0.461 44.597 45.100 -0.070 0.000 0.798 335 G HN 0.760 nan 8.290 nan 0.000 0.488 336 I N -0.315 120.253 120.570 -0.003 0.000 2.827 336 I HA 0.650 4.807 4.170 -0.022 0.000 0.298 336 I C -1.365 174.806 176.117 0.089 0.000 1.235 336 I CA -0.979 60.363 61.300 0.070 0.000 1.021 336 I CB 2.357 40.422 38.000 0.108 0.000 1.259 336 I HN 0.387 nan 8.210 nan 0.000 0.427 337 V N 7.171 127.174 119.914 0.148 0.000 2.531 337 V HA 0.527 4.634 4.120 -0.022 0.000 0.301 337 V C -0.531 175.684 176.094 0.203 0.000 1.034 337 V CA -0.437 61.968 62.300 0.174 0.000 0.865 337 V CB 1.814 33.754 31.823 0.196 0.000 0.995 337 V HN 0.635 nan 8.190 nan 0.000 0.424 338 M N 6.229 125.958 119.600 0.216 0.000 2.142 338 M HA 0.611 5.078 4.480 -0.022 0.000 0.299 338 M C -1.318 175.073 176.300 0.151 0.000 0.960 338 M CA -0.139 55.291 55.300 0.215 0.000 0.920 338 M CB 1.830 34.606 32.600 0.295 0.000 1.541 338 M HN 0.389 nan 8.290 nan 0.000 0.429 339 L N 2.870 124.083 121.223 -0.016 0.000 2.356 339 L HA 0.999 5.326 4.340 -0.022 0.000 0.277 339 L C -0.431 176.259 176.870 -0.301 0.000 0.996 339 L CA -0.734 53.940 54.840 -0.276 0.000 0.822 339 L CB 1.841 43.398 42.059 -0.836 0.000 1.256 339 L HN 0.795 nan 8.230 nan 0.000 0.413 340 A N 1.894 124.785 122.820 0.118 0.000 2.475 340 A HA 0.578 4.885 4.320 -0.022 0.000 0.301 340 A C -0.448 177.483 177.584 0.578 0.000 1.059 340 A CA -0.743 51.522 52.037 0.379 0.000 0.710 340 A CB 1.356 20.597 19.000 0.402 0.000 1.288 340 A HN 0.755 nan 8.150 nan 0.000 0.408 341 N N 1.158 120.134 118.700 0.459 0.000 2.575 341 N HA 0.153 4.880 4.740 -0.022 0.000 0.275 341 N C -0.439 175.073 175.510 0.003 0.000 1.202 341 N CA -0.058 52.949 53.050 -0.071 0.000 0.945 341 N CB 0.277 38.686 38.487 -0.129 0.000 1.247 341 N HN 0.581 nan 8.380 nan 0.000 0.510 342 K N 0.208 120.705 120.400 0.161 0.000 2.501 342 K HA 0.230 4.536 4.320 -0.022 0.000 0.252 342 K C -1.417 175.363 176.600 0.300 0.000 0.934 342 K CA -0.712 55.691 56.287 0.194 0.000 0.797 342 K CB 1.309 33.921 32.500 0.188 0.000 1.270 342 K HN -0.057 nan 8.250 nan 0.000 0.431 343 N N 4.112 122.945 118.700 0.222 0.000 2.448 343 N HA 0.074 4.801 4.740 -0.022 0.000 0.250 343 N C -1.396 174.222 175.510 0.180 0.000 1.136 343 N CA -0.011 53.146 53.050 0.178 0.000 0.953 343 N CB -0.191 38.375 38.487 0.133 0.000 1.251 343 N HN 0.442 nan 8.380 nan 0.000 0.502 344 Y N 1.472 121.816 120.300 0.073 0.000 2.534 344 Y HA 0.772 5.308 4.550 -0.023 0.000 0.329 344 Y C -2.481 173.438 175.900 0.032 0.000 1.154 344 Y CA -3.068 55.059 58.100 0.044 0.000 1.192 344 Y CB -0.017 38.464 38.460 0.035 0.000 1.275 344 Y HN 0.267 nan 8.280 nan 0.000 0.491 345 P HA 0.056 nan 4.420 nan 0.000 0.265 345 P C 0.010 177.211 177.300 -0.164 0.000 1.193 345 P CA 0.122 63.191 63.100 -0.052 0.000 0.765 345 P CB 0.758 32.470 31.700 0.021 0.000 0.823 346 N N 4.207 122.804 118.700 -0.171 0.000 2.060 346 N HA -0.171 4.556 4.740 -0.022 0.000 0.195 346 N C -0.876 174.532 175.510 -0.170 0.000 1.028 346 N CA 2.035 54.967 53.050 -0.197 0.000 0.861 346 N CB -1.987 36.411 38.487 -0.149 0.000 1.029 346 N HN 0.466 nan 8.380 nan 0.000 0.428 347 P HA -0.016 nan 4.420 nan 0.000 0.218 347 P C 1.013 178.294 177.300 -0.032 0.000 1.149 347 P CA 1.374 64.431 63.100 -0.072 0.000 0.817 347 P CB -0.070 31.602 31.700 -0.047 0.000 0.785 348 A N 0.174 123.006 122.820 0.020 0.000 1.933 348 A HA -0.217 4.090 4.320 -0.022 0.000 0.218 348 A C 2.207 179.878 177.584 0.144 0.000 1.175 348 A CA 1.406 53.511 52.037 0.114 0.000 0.628 348 A CB -0.951 18.191 19.000 0.237 0.000 0.814 348 A HN 0.103 nan 8.150 nan 0.000 0.444 349 R N -0.645 119.888 120.500 0.054 0.000 2.070 349 R HA -0.080 4.247 4.340 -0.022 0.000 0.233 349 R C 1.994 178.227 176.300 -0.112 0.000 1.137 349 R CA 1.580 57.681 56.100 0.001 0.000 0.945 349 R CB -0.714 29.446 30.300 -0.234 0.000 0.845 349 R HN 0.375 nan 8.270 nan 0.000 0.430 350 V N 1.550 121.291 119.914 -0.288 0.000 2.427 350 V HA -0.221 3.886 4.120 -0.022 0.000 0.248 350 V C 1.923 178.092 176.094 0.124 0.000 1.051 350 V CA 2.080 64.255 62.300 -0.208 0.000 1.048 350 V CB -0.593 31.113 31.823 -0.195 0.000 0.666 350 V HN 0.350 nan 8.190 nan 0.000 0.456 351 D N 0.628 121.080 120.400 0.087 0.000 2.104 351 D HA -0.192 4.435 4.640 -0.022 0.000 0.194 351 D C 2.129 178.582 176.300 0.254 0.000 0.994 351 D CA 1.665 55.765 54.000 0.168 0.000 0.830 351 D CB -0.153 40.705 40.800 0.097 0.000 0.959 351 D HN 0.358 nan 8.370 nan 0.000 0.452 352 A N 0.560 123.494 122.820 0.190 0.000 1.883 352 A HA -0.019 4.288 4.320 -0.022 0.000 0.217 352 A C 2.436 180.162 177.584 0.237 0.000 1.186 352 A CA 2.368 54.509 52.037 0.174 0.000 0.624 352 A CB -1.304 17.772 19.000 0.128 0.000 0.822 352 A HN 0.379 nan 8.150 nan 0.000 0.444 353 A N -0.907 122.122 122.820 0.347 0.000 1.908 353 A HA -0.215 4.092 4.320 -0.022 0.000 0.218 353 A C 2.136 180.051 177.584 0.553 0.000 1.181 353 A CA 1.561 53.889 52.037 0.486 0.000 0.627 353 A CB -1.043 18.436 19.000 0.799 0.000 0.818 353 A HN 0.931 nan 8.150 nan 0.000 0.445 354 W N 0.538 122.081 121.300 0.406 0.000 2.335 354 W HA -0.209 4.438 4.660 -0.022 0.000 0.311 354 W C 1.875 178.538 176.519 0.240 0.000 1.213 354 W CA 2.031 59.567 57.345 0.318 0.000 1.274 354 W CB -0.419 29.088 29.460 0.077 0.000 1.148 354 W HN 0.385 nan 8.180 nan 0.000 0.498 355 Q N 0.825 120.613 119.800 -0.021 0.000 2.061 355 Q HA -0.214 4.113 4.340 -0.022 0.000 0.204 355 Q C 2.338 178.242 176.000 -0.159 0.000 0.984 355 Q CA 2.234 57.927 55.803 -0.183 0.000 0.846 355 Q CB -0.865 27.897 28.738 0.040 0.000 0.902 355 Q HN 0.510 nan 8.270 nan 0.000 0.421 356 I N 0.417 120.974 120.570 -0.022 0.000 2.142 356 I HA -0.290 3.867 4.170 -0.022 0.000 0.240 356 I C 2.350 178.451 176.117 -0.025 0.000 1.078 356 I CA 1.041 62.331 61.300 -0.017 0.000 1.343 356 I CB -0.312 37.706 38.000 0.030 0.000 1.046 356 I HN 0.135 nan 8.210 nan 0.000 0.405 357 L N 0.215 121.461 121.223 0.038 0.000 2.109 357 L HA -0.182 4.145 4.340 -0.022 0.000 0.207 357 L C 2.278 179.135 176.870 -0.023 0.000 1.086 357 L CA 1.307 56.178 54.840 0.052 0.000 0.760 357 L CB -0.756 41.401 42.059 0.163 0.000 0.910 357 L HN 0.342 nan 8.230 nan 0.000 0.437 358 N N 0.641 119.202 118.700 -0.233 0.000 2.166 358 N HA -0.156 4.571 4.740 -0.022 0.000 0.186 358 N C 1.754 177.153 175.510 -0.186 0.000 1.019 358 N CA 1.430 54.254 53.050 -0.377 0.000 0.856 358 N CB 0.025 37.787 38.487 -1.208 0.000 0.993 358 N HN 0.259 nan 8.380 nan 0.000 0.426 359 A N -0.199 122.518 122.820 -0.172 0.000 2.014 359 A HA 0.057 4.364 4.320 -0.022 0.000 0.218 359 A C 2.002 179.564 177.584 -0.037 0.000 1.163 359 A CA 0.748 52.730 52.037 -0.092 0.000 0.652 359 A CB -0.363 18.583 19.000 -0.091 0.000 0.808 359 A HN 0.372 nan 8.150 nan 0.000 0.449 360 L N -0.530 120.688 121.223 -0.009 0.000 2.554 360 L HA 0.047 4.374 4.340 -0.022 0.000 0.225 360 L C 1.684 178.641 176.870 0.144 0.000 1.104 360 L CA -0.118 54.762 54.840 0.066 0.000 0.866 360 L CB -0.127 41.986 42.059 0.088 0.000 1.047 360 L HN 0.579 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.853 119.800 0.088 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 361 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 361 Q CB 0.000 28.842 28.738 0.173 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481