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 1ke4_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 IXXXXXXIAL 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 0.000 177.468 177.584 -0.193 0.000 1.274 4 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 4 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 5 P HA 0.049 nan 4.420 nan 0.000 0.264 5 P C 1.031 178.239 177.300 -0.154 0.000 1.179 5 P CA 0.139 63.110 63.100 -0.214 0.000 0.763 5 P CB 0.596 32.109 31.700 -0.311 0.000 0.806 6 Q N 1.989 121.741 119.800 -0.081 0.000 2.234 6 Q HA -0.293 4.035 4.340 -0.019 0.000 0.206 6 Q C 1.889 177.860 176.000 -0.049 0.000 0.980 6 Q CA 1.501 57.282 55.803 -0.036 0.000 0.869 6 Q CB -0.042 28.683 28.738 -0.020 0.000 0.912 6 Q HN 0.523 nan 8.270 nan 0.000 0.436 7 Q N 0.092 119.831 119.800 -0.100 0.000 2.084 7 Q HA -0.172 4.157 4.340 -0.019 0.000 0.202 7 Q C 1.999 177.916 176.000 -0.138 0.000 0.978 7 Q CA 1.451 57.187 55.803 -0.110 0.000 0.844 7 Q CB -0.064 28.589 28.738 -0.142 0.000 0.898 7 Q HN 0.539 nan 8.270 nan 0.000 0.426 8 I N 0.902 121.340 120.570 -0.220 0.000 2.202 8 I HA -0.267 3.892 4.170 -0.019 0.000 0.242 8 I C 2.280 178.351 176.117 -0.076 0.000 1.091 8 I CA 1.265 62.438 61.300 -0.213 0.000 1.368 8 I CB -0.452 37.342 38.000 -0.344 0.000 1.058 8 I HN 0.343 nan 8.210 nan 0.000 0.410 9 N N 1.248 119.981 118.700 0.055 0.000 2.036 9 N HA -0.253 4.475 4.740 -0.019 0.000 0.195 9 N C 1.468 177.081 175.510 0.173 0.000 1.037 9 N CA 2.142 55.336 53.050 0.240 0.000 0.855 9 N CB -0.045 38.589 38.487 0.244 0.000 1.033 9 N HN 0.192 nan 8.380 nan 0.000 0.423 10 D N -0.185 120.262 120.400 0.080 0.000 2.097 10 D HA -0.127 4.501 4.640 -0.019 0.000 0.195 10 D C 1.900 178.215 176.300 0.025 0.000 0.989 10 D CA 0.707 54.748 54.000 0.068 0.000 0.827 10 D CB -0.456 40.361 40.800 0.029 0.000 0.966 10 D HN 0.351 nan 8.370 nan 0.000 0.456 11 I N 0.466 121.014 120.570 -0.035 0.000 2.315 11 I HA -0.199 3.959 4.170 -0.019 0.000 0.248 11 I C 2.083 178.147 176.117 -0.089 0.000 1.117 11 I CA 0.875 62.145 61.300 -0.049 0.000 1.404 11 I CB -0.095 37.868 38.000 -0.061 0.000 1.071 11 I HN -0.183 nan 8.210 nan 0.000 0.419 12 V N 0.337 120.129 119.914 -0.204 0.000 2.261 12 V HA -0.336 3.772 4.120 -0.019 0.000 0.246 12 V C 2.391 178.338 176.094 -0.245 0.000 1.047 12 V CA 2.454 64.538 62.300 -0.360 0.000 1.015 12 V CB -1.108 30.145 31.823 -0.950 0.000 0.642 12 V HN 0.484 nan 8.190 nan 0.000 0.446 13 H N -0.185 118.859 119.070 -0.043 0.000 2.387 13 H HA -0.068 4.476 4.556 -0.020 0.000 0.299 13 H C 2.494 177.854 175.328 0.052 0.000 1.090 13 H CA 1.522 57.638 56.048 0.114 0.000 1.332 13 H CB -0.083 29.771 29.762 0.154 0.000 1.386 13 H HN 0.269 nan 8.280 nan 0.000 0.516 14 R N -0.492 120.079 120.500 0.119 0.000 2.189 14 R HA -0.051 4.277 4.340 -0.019 0.000 0.223 14 R C 1.559 177.871 176.300 0.020 0.000 1.092 14 R CA 1.545 57.684 56.100 0.065 0.000 0.989 14 R CB 0.121 30.450 30.300 0.048 0.000 0.876 14 R HN 0.298 nan 8.270 nan 0.000 0.457 15 T N 0.469 115.016 114.554 -0.011 0.000 2.953 15 T HA 0.106 4.444 4.350 -0.019 0.000 0.247 15 T C 1.711 176.357 174.700 -0.091 0.000 1.029 15 T CA 0.424 62.505 62.100 -0.030 0.000 1.144 15 T CB 0.217 69.074 68.868 -0.019 0.000 0.870 15 T HN 0.008 nan 8.240 nan 0.000 0.446 16 I N 1.738 122.205 120.570 -0.172 0.000 2.406 16 I HA -0.038 4.120 4.170 -0.019 0.000 0.249 16 I C 2.543 178.412 176.117 -0.414 0.000 1.122 16 I CA 1.139 62.216 61.300 -0.371 0.000 1.431 16 I CB -1.707 35.876 38.000 -0.695 0.000 1.087 16 I HN 0.222 nan 8.210 nan 0.000 0.424 17 T N 2.368 116.783 114.554 -0.231 0.000 2.665 17 T HA -0.104 4.235 4.350 -0.019 0.000 0.268 17 T C -0.245 174.379 174.700 -0.127 0.000 1.035 17 T CA 1.878 63.893 62.100 -0.141 0.000 1.151 17 T CB -1.168 67.741 68.868 0.069 0.000 0.862 17 T HN 0.219 nan 8.240 nan 0.000 0.438 18 P HA 0.014 nan 4.420 nan 0.000 0.217 18 P C 1.597 178.836 177.300 -0.102 0.000 1.151 18 P CA 0.443 63.503 63.100 -0.066 0.000 0.828 18 P CB -0.122 31.557 31.700 -0.035 0.000 0.788 19 L N -0.449 120.688 121.223 -0.144 0.000 2.012 19 L HA -0.158 4.170 4.340 -0.019 0.000 0.210 19 L C 2.110 178.833 176.870 -0.243 0.000 1.073 19 L CA 1.857 56.590 54.840 -0.178 0.000 0.748 19 L CB -1.208 40.727 42.059 -0.205 0.000 0.891 19 L HN -0.113 nan 8.230 nan 0.000 0.431 20 I N -0.738 119.662 120.570 -0.285 0.000 2.286 20 I HA -0.286 3.873 4.170 -0.019 0.000 0.248 20 I C 2.392 178.414 176.117 -0.158 0.000 1.115 20 I CA 1.376 62.517 61.300 -0.264 0.000 1.392 20 I CB -0.267 37.555 38.000 -0.298 0.000 1.065 20 I HN 0.369 nan 8.210 nan 0.000 0.418 21 E N 0.352 120.481 120.200 -0.119 0.000 2.047 21 E HA -0.257 4.081 4.350 -0.019 0.000 0.191 21 E C 2.555 179.118 176.600 -0.062 0.000 0.987 21 E CA 1.652 58.011 56.400 -0.067 0.000 0.799 21 E CB -0.204 29.470 29.700 -0.043 0.000 0.752 21 E HN 0.549 nan 8.360 nan 0.000 0.449 22 Q N 0.514 120.272 119.800 -0.069 0.000 2.119 22 Q HA -0.127 4.201 4.340 -0.019 0.000 0.201 22 Q C 1.829 177.798 176.000 -0.050 0.000 0.972 22 Q CA 1.305 57.079 55.803 -0.049 0.000 0.847 22 Q CB -0.386 28.328 28.738 -0.039 0.000 0.903 22 Q HN 0.145 nan 8.270 nan 0.000 0.433 23 Q N -1.465 118.278 119.800 -0.095 0.000 2.319 23 Q HA 0.197 4.525 4.340 -0.019 0.000 0.202 23 Q C 0.756 176.713 176.000 -0.072 0.000 0.896 23 Q CA 0.958 56.709 55.803 -0.087 0.000 0.942 23 Q CB 0.384 28.995 28.738 -0.211 0.000 1.083 23 Q HN 0.864 nan 8.270 nan 0.000 0.510 24 K N 0.964 121.320 120.400 -0.074 0.000 3.148 24 K HA -0.191 4.117 4.320 -0.019 0.000 0.267 24 K C 0.026 176.594 176.600 -0.053 0.000 0.996 24 K CA 0.956 57.212 56.287 -0.051 0.000 0.737 24 K CB -2.908 29.575 32.500 -0.028 0.000 1.308 24 K HN 0.391 nan 8.250 nan 0.000 0.470 25 I N 0.061 120.576 120.570 -0.092 0.000 2.452 25 I HA 0.114 4.273 4.170 -0.019 0.000 0.287 25 I C -0.816 175.304 176.117 0.005 0.000 1.079 25 I CA -2.120 59.143 61.300 -0.061 0.000 1.387 25 I CB 1.606 39.504 38.000 -0.171 0.000 1.404 25 I HN 0.190 nan 8.210 nan 0.000 0.522 26 P HA -0.018 nan 4.420 nan 0.000 0.215 26 P C 0.358 177.766 177.300 0.180 0.000 1.157 26 P CA 0.537 63.665 63.100 0.047 0.000 0.863 26 P CB 0.281 31.917 31.700 -0.105 0.000 0.787 27 G N -1.417 107.528 108.800 0.242 0.000 2.706 27 G HA2 0.682 4.630 3.960 -0.019 0.000 0.297 27 G HA3 0.682 4.630 3.960 -0.019 0.000 0.297 27 G C -1.900 173.257 174.900 0.428 0.000 1.403 27 G CA -0.385 44.916 45.100 0.335 0.000 0.954 27 G HN 0.059 nan 8.290 nan 0.000 0.500 28 M N 1.128 121.014 119.600 0.476 0.000 2.465 28 M HA 0.745 5.214 4.480 -0.019 0.000 0.284 28 M C -1.426 175.197 176.300 0.538 0.000 1.212 28 M CA -0.535 55.016 55.300 0.418 0.000 0.910 28 M CB 2.302 35.014 32.600 0.187 0.000 1.725 28 M HN 1.060 nan 8.290 nan 0.000 0.477 29 A N 3.085 126.076 122.820 0.284 0.000 2.414 29 A HA 0.897 5.205 4.320 -0.019 0.000 0.306 29 A C -1.758 176.017 177.584 0.319 0.000 1.054 29 A CA -0.635 51.603 52.037 0.335 0.000 0.724 29 A CB 1.839 20.970 19.000 0.219 0.000 1.267 29 A HN 0.655 nan 8.150 nan 0.000 0.418 30 V N 0.566 120.770 119.914 0.484 0.000 2.789 30 V HA 0.816 4.924 4.120 -0.019 0.000 0.311 30 V C 0.016 176.407 176.094 0.495 0.000 1.073 30 V CA -0.223 62.343 62.300 0.445 0.000 0.921 30 V CB 1.918 34.032 31.823 0.486 0.000 1.009 30 V HN 1.485 nan 8.190 nan 0.000 0.426 31 A N 3.549 126.600 122.820 0.386 0.000 2.356 31 A HA 0.894 5.202 4.320 -0.019 0.000 0.310 31 A C -1.200 176.536 177.584 0.254 0.000 1.075 31 A CA -0.559 51.680 52.037 0.338 0.000 0.746 31 A CB 1.815 21.006 19.000 0.318 0.000 1.221 31 A HN 0.677 nan 8.150 nan 0.000 0.443 32 V N 3.363 123.433 119.914 0.260 0.000 2.448 32 V HA 0.381 4.489 4.120 -0.019 0.000 0.295 32 V C -0.854 175.360 176.094 0.199 0.000 1.025 32 V CA -0.307 62.129 62.300 0.227 0.000 0.859 32 V CB 1.393 33.371 31.823 0.259 0.000 0.988 32 V HN 0.724 nan 8.190 nan 0.000 0.431 33 I N 5.797 126.443 120.570 0.127 0.000 2.312 33 I HA 0.383 4.542 4.170 -0.019 0.000 0.290 33 I C -0.681 175.541 176.117 0.176 0.000 1.008 33 I CA -0.255 61.093 61.300 0.079 0.000 1.226 33 I CB 0.798 38.781 38.000 -0.028 0.000 1.371 33 I HN 0.603 nan 8.210 nan 0.000 0.468 34 Y N 5.337 125.703 120.300 0.110 0.000 2.338 34 Y HA 0.349 4.887 4.550 -0.019 0.000 0.333 34 Y C 0.246 176.194 175.900 0.080 0.000 0.968 34 Y CA -0.816 57.343 58.100 0.098 0.000 1.123 34 Y CB 1.199 39.745 38.460 0.142 0.000 1.165 34 Y HN 0.686 nan 8.280 nan 0.000 0.452 35 Q N 4.599 124.136 119.800 -0.438 0.000 2.457 35 Q HA -0.277 4.052 4.340 -0.019 0.000 0.283 35 Q C 1.112 177.027 176.000 -0.142 0.000 1.234 35 Q CA 1.224 56.819 55.803 -0.347 0.000 0.877 35 Q CB -1.604 26.888 28.738 -0.411 0.000 1.250 35 Q HN 1.412 nan 8.270 nan 0.000 0.481 36 G N -2.649 106.083 108.800 -0.114 0.000 2.205 36 G HA2 -0.382 3.567 3.960 -0.019 0.000 0.261 36 G HA3 -0.382 3.567 3.960 -0.019 0.000 0.261 36 G C 0.180 175.028 174.900 -0.087 0.000 0.980 36 G CA 0.856 45.897 45.100 -0.099 0.000 0.632 36 G HN 0.806 nan 8.290 nan 0.000 0.533 37 K N 1.348 121.713 120.400 -0.059 0.000 2.123 37 K HA 0.862 5.171 4.320 -0.019 0.000 0.259 37 K C -2.645 173.753 176.600 -0.337 0.000 0.960 37 K CA -1.354 54.822 56.287 -0.186 0.000 0.872 37 K CB 1.625 34.015 32.500 -0.184 0.000 1.079 37 K HN 0.276 nan 8.250 nan 0.000 0.440 38 P HA 0.440 nan 4.420 nan 0.000 0.294 38 P C -1.468 175.153 177.300 -1.132 0.000 1.294 38 P CA -0.393 62.321 63.100 -0.643 0.000 0.827 38 P CB 0.481 31.869 31.700 -0.519 0.000 0.992 39 Y N 1.665 121.664 120.300 -0.501 0.000 2.361 39 Y HA 0.432 4.970 4.550 -0.020 0.000 0.337 39 Y C 0.015 175.550 175.900 -0.609 0.000 0.965 39 Y CA -0.602 57.193 58.100 -0.507 0.000 1.091 39 Y CB 1.664 40.021 38.460 -0.172 0.000 1.182 39 Y HN 0.288 nan 8.280 nan 0.000 0.450 40 Y N 2.529 122.647 120.300 -0.303 0.000 2.420 40 Y HA 0.699 5.237 4.550 -0.019 0.000 0.334 40 Y C -0.909 174.542 175.900 -0.749 0.000 1.094 40 Y CA -1.772 56.151 58.100 -0.295 0.000 1.126 40 Y CB 1.207 39.573 38.460 -0.156 0.000 1.217 40 Y HN 0.382 nan 8.280 nan 0.000 0.462 41 F N -0.048 119.967 119.950 0.107 0.000 2.581 41 F HA 0.642 5.157 4.527 -0.020 0.000 0.311 41 F C -0.378 175.236 175.800 -0.310 0.000 1.113 41 F CA -0.945 56.910 58.000 -0.242 0.000 0.935 41 F CB 2.455 41.237 39.000 -0.365 0.000 1.232 41 F HN 0.430 nan 8.300 nan 0.000 0.445 42 T N -1.553 112.754 114.554 -0.412 0.000 2.900 42 T HA 0.687 5.025 4.350 -0.019 0.000 0.303 42 T C -1.648 172.870 174.700 -0.303 0.000 1.142 42 T CA -0.791 61.233 62.100 -0.127 0.000 1.007 42 T CB 1.964 70.852 68.868 0.033 0.000 1.156 42 T HN 0.618 nan 8.240 nan 0.000 0.490 43 W N 0.151 121.539 121.300 0.146 0.000 3.167 43 W HA 0.506 5.154 4.660 -0.020 0.000 0.324 43 W C 0.798 177.343 176.519 0.043 0.000 1.230 43 W CA -0.213 57.189 57.345 0.094 0.000 1.184 43 W CB 1.689 31.213 29.460 0.107 0.000 1.414 43 W HN 1.395 nan 8.180 nan 0.000 0.551 44 G N 1.200 110.109 108.800 0.181 0.000 2.569 44 G HA2 -0.310 3.638 3.960 -0.019 0.000 0.259 44 G HA3 -0.310 3.638 3.960 -0.019 0.000 0.259 44 G C -1.636 173.075 174.900 -0.314 0.000 1.263 44 G CA -0.144 44.951 45.100 -0.008 0.000 0.928 44 G HN 0.487 nan 8.290 nan 0.000 0.572 45 Y N 0.315 120.709 120.300 0.156 0.000 2.377 45 Y HA 0.604 5.144 4.550 -0.017 0.000 0.339 45 Y C 1.347 177.354 175.900 0.178 0.000 1.011 45 Y CA 0.156 58.338 58.100 0.136 0.000 1.093 45 Y CB 1.940 40.441 38.460 0.068 0.000 1.201 45 Y HN 0.819 nan 8.280 nan 0.000 0.455 46 A N 1.099 124.078 122.820 0.265 0.000 1.975 46 A HA 0.016 4.325 4.320 -0.019 0.000 0.215 46 A C 0.130 177.933 177.584 0.364 0.000 1.170 46 A CA 1.226 53.395 52.037 0.219 0.000 0.656 46 A CB 0.118 19.185 19.000 0.111 0.000 0.821 46 A HN 0.641 nan 8.150 nan 0.000 0.449 47 D N -1.097 119.549 120.400 0.410 0.000 2.478 47 D HA 0.360 4.989 4.640 -0.019 0.000 0.240 47 D C 0.561 177.046 176.300 0.308 0.000 1.364 47 D CA -0.456 53.814 54.000 0.449 0.000 0.987 47 D CB 0.604 41.656 40.800 0.419 0.000 1.328 47 D HN 0.117 nan 8.370 nan 0.000 0.584 48 I N 2.161 122.850 120.570 0.200 0.000 2.179 48 I HA -0.218 3.940 4.170 -0.019 0.000 0.242 48 I C 2.450 178.496 176.117 -0.118 0.000 1.088 48 I CA 1.298 62.533 61.300 -0.109 0.000 1.357 48 I CB -0.120 37.711 38.000 -0.281 0.000 1.051 48 I HN 0.448 nan 8.210 nan 0.000 0.409 49 A N 0.896 123.692 122.820 -0.041 0.000 1.883 49 A HA -0.199 4.109 4.320 -0.019 0.000 0.217 49 A C 2.154 179.721 177.584 -0.028 0.000 1.186 49 A CA 1.604 53.603 52.037 -0.063 0.000 0.624 49 A CB -0.404 18.546 19.000 -0.083 0.000 0.822 49 A HN 0.367 nan 8.150 nan 0.000 0.444 50 K N -0.671 119.748 120.400 0.033 0.000 2.458 50 K HA 0.118 4.426 4.320 -0.019 0.000 0.194 50 K C -0.393 176.265 176.600 0.097 0.000 1.024 50 K CA 0.193 56.520 56.287 0.065 0.000 1.108 50 K CB 0.116 32.680 32.500 0.106 0.000 0.846 50 K HN 0.454 nan 8.250 nan 0.000 0.518 51 K N 1.429 121.880 120.400 0.084 0.000 3.035 51 K HA -0.176 4.132 4.320 -0.019 0.000 0.262 51 K C -0.662 176.159 176.600 0.370 0.000 1.024 51 K CA 0.602 56.997 56.287 0.180 0.000 0.748 51 K CB -0.989 31.573 32.500 0.105 0.000 1.247 51 K HN 0.202 nan 8.250 nan 0.000 0.482 52 Q N 0.513 120.517 119.800 0.340 0.000 2.279 52 Q HA 0.236 4.564 4.340 -0.019 0.000 0.256 52 Q C -2.111 174.019 176.000 0.216 0.000 0.937 52 Q CA -1.861 54.086 55.803 0.239 0.000 0.933 52 Q CB 1.060 29.915 28.738 0.195 0.000 1.189 52 Q HN 0.129 nan 8.270 nan 0.000 0.417 53 P HA 0.145 nan 4.420 nan 0.000 0.276 53 P C -0.256 177.038 177.300 -0.010 0.000 1.244 53 P CA -0.450 62.575 63.100 -0.125 0.000 0.801 53 P CB 1.005 32.627 31.700 -0.130 0.000 1.006 54 V N 2.175 122.095 119.914 0.010 0.000 2.614 54 V HA 0.264 4.372 4.120 -0.019 0.000 0.291 54 V C 1.226 177.375 176.094 0.092 0.000 1.049 54 V CA 0.639 63.014 62.300 0.125 0.000 1.038 54 V CB 0.411 32.408 31.823 0.289 0.000 0.980 54 V HN 0.883 nan 8.190 nan 0.000 0.481 55 T N 1.352 115.963 114.554 0.095 0.000 2.742 55 T HA 0.354 4.692 4.350 -0.019 0.000 0.282 55 T C 0.445 175.174 174.700 0.048 0.000 1.025 55 T CA -0.729 61.395 62.100 0.041 0.000 1.020 55 T CB 1.642 70.512 68.868 0.004 0.000 1.317 55 T HN 0.432 nan 8.240 nan 0.000 0.538 56 Q N -0.390 119.382 119.800 -0.045 0.000 2.488 56 Q HA -0.016 4.313 4.340 -0.019 0.000 0.211 56 Q C 1.225 177.154 176.000 -0.119 0.000 0.967 56 Q CA 0.983 56.703 55.803 -0.139 0.000 0.926 56 Q CB -0.099 28.452 28.738 -0.312 0.000 0.992 56 Q HN 0.539 nan 8.270 nan 0.000 0.506 57 Q N -0.797 118.962 119.800 -0.067 0.000 2.282 57 Q HA 0.103 4.431 4.340 -0.019 0.000 0.206 57 Q C -0.161 175.847 176.000 0.012 0.000 0.878 57 Q CA 0.235 55.992 55.803 -0.077 0.000 0.944 57 Q CB 1.009 29.686 28.738 -0.103 0.000 1.100 57 Q HN 0.048 nan 8.270 nan 0.000 0.509 58 T N 1.124 115.719 114.554 0.069 0.000 2.916 58 T HA 0.243 4.581 4.350 -0.019 0.000 0.303 58 T C -0.047 174.715 174.700 0.104 0.000 1.025 58 T CA 0.005 62.138 62.100 0.055 0.000 1.142 58 T CB 0.319 69.198 68.868 0.018 0.000 0.947 58 T HN 0.135 nan 8.240 nan 0.000 0.544 59 L N 3.800 125.047 121.223 0.039 0.000 2.292 59 L HA 0.534 4.863 4.340 -0.019 0.000 0.284 59 L C -0.565 176.317 176.870 0.021 0.000 1.065 59 L CA -0.556 54.330 54.840 0.076 0.000 0.806 59 L CB 0.558 42.600 42.059 -0.028 0.000 1.175 59 L HN 0.542 nan 8.230 nan 0.000 0.431 60 F N 0.603 120.597 119.950 0.072 0.000 2.522 60 F HA 0.368 4.884 4.527 -0.018 0.000 0.324 60 F C 0.390 175.975 175.800 -0.358 0.000 1.077 60 F CA -0.812 57.191 58.000 0.005 0.000 0.944 60 F CB 1.600 40.729 39.000 0.215 0.000 1.175 60 F HN 0.392 nan 8.300 nan 0.000 0.468 61 E N 2.700 122.377 120.200 -0.870 0.000 2.316 61 E HA 0.180 4.518 4.350 -0.019 0.000 0.275 61 E C 0.427 176.945 176.600 -0.136 0.000 1.029 61 E CA -0.084 56.004 56.400 -0.521 0.000 0.871 61 E CB 0.961 30.245 29.700 -0.693 0.000 1.022 61 E HN 0.619 nan 8.360 nan 0.000 0.418 62 L N 2.692 123.919 121.223 0.005 0.000 2.446 62 L HA 0.092 4.420 4.340 -0.019 0.000 0.219 62 L C 1.392 178.359 176.870 0.161 0.000 1.116 62 L CA 0.444 55.354 54.840 0.116 0.000 0.844 62 L CB -0.788 41.348 42.059 0.128 0.000 0.970 62 L HN 0.910 nan 8.230 nan 0.000 0.457 63 G N 0.491 109.388 108.800 0.162 0.000 2.596 63 G HA2 -0.383 3.565 3.960 -0.019 0.000 0.295 63 G HA3 -0.383 3.565 3.960 -0.019 0.000 0.295 63 G C 0.813 175.859 174.900 0.244 0.000 1.240 63 G CA 0.348 45.579 45.100 0.219 0.000 0.985 63 G HN 0.193 nan 8.290 nan 0.000 0.555 64 S N -0.211 115.632 115.700 0.239 0.000 2.500 64 S HA 0.030 4.489 4.470 -0.019 0.000 0.239 64 S C 2.354 177.079 174.600 0.208 0.000 0.989 64 S CA 1.266 59.620 58.200 0.257 0.000 0.951 64 S CB -0.110 63.277 63.200 0.312 0.000 0.759 64 S HN 0.750 nan 8.310 nan 0.000 0.523 65 V N 1.640 121.663 119.914 0.182 0.000 2.867 65 V HA -0.128 3.981 4.120 -0.019 0.000 0.260 65 V C 2.086 178.286 176.094 0.176 0.000 1.099 65 V CA 1.385 63.766 62.300 0.135 0.000 1.122 65 V CB -0.774 31.148 31.823 0.165 0.000 0.708 65 V HN 0.454 nan 8.190 nan 0.000 0.490 66 S N -0.244 115.595 115.700 0.231 0.000 2.419 66 S HA -0.206 4.252 4.470 -0.019 0.000 0.233 66 S C 1.900 176.659 174.600 0.266 0.000 1.016 66 S CA 1.150 59.528 58.200 0.296 0.000 0.974 66 S CB -0.249 63.061 63.200 0.183 0.000 0.786 66 S HN 0.640 nan 8.310 nan 0.000 0.492 67 K N 0.993 121.501 120.400 0.180 0.000 2.280 67 K HA -0.100 4.208 4.320 -0.019 0.000 0.202 67 K C 2.426 179.061 176.600 0.058 0.000 1.047 67 K CA 1.574 57.950 56.287 0.150 0.000 0.942 67 K CB -0.443 32.167 32.500 0.184 0.000 0.739 67 K HN 0.617 nan 8.250 nan 0.000 0.457 68 T N -1.220 113.268 114.554 -0.110 0.000 2.857 68 T HA -0.097 4.242 4.350 -0.019 0.000 0.266 68 T C 1.745 176.460 174.700 0.024 0.000 1.048 68 T CA 0.771 62.638 62.100 -0.388 0.000 1.139 68 T CB -0.378 67.862 68.868 -1.048 0.000 0.874 68 T HN 0.013 nan 8.240 nan 0.000 0.455 69 F N 2.272 122.287 119.950 0.109 0.000 2.146 69 F HA 0.024 4.540 4.527 -0.019 0.000 0.298 69 F C 2.999 178.874 175.800 0.125 0.000 1.096 69 F CA 1.390 59.420 58.000 0.049 0.000 1.275 69 F CB -1.164 37.743 39.000 -0.154 0.000 1.008 69 F HN 0.146 nan 8.300 nan 0.000 0.480 70 T N -0.654 114.111 114.554 0.352 0.000 2.746 70 T HA -0.128 4.210 4.350 -0.019 0.000 0.267 70 T C 2.363 177.267 174.700 0.340 0.000 1.039 70 T CA 1.386 63.705 62.100 0.366 0.000 1.142 70 T CB -0.999 68.075 68.868 0.343 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 G N 0.872 109.834 108.800 0.270 0.000 2.408 71 G HA2 -0.143 3.806 3.960 -0.019 0.000 0.217 71 G HA3 -0.143 3.806 3.960 -0.019 0.000 0.217 71 G C 1.674 176.738 174.900 0.275 0.000 1.150 71 G CA 0.701 45.950 45.100 0.248 0.000 0.776 71 G HN 0.439 nan 8.290 nan 0.000 0.542 72 V N 0.554 120.645 119.914 0.295 0.000 2.453 72 V HA -0.070 4.039 4.120 -0.019 0.000 0.247 72 V C 2.628 178.855 176.094 0.221 0.000 1.048 72 V CA 1.402 63.884 62.300 0.304 0.000 1.049 72 V CB -0.260 31.847 31.823 0.472 0.000 0.672 72 V HN 0.344 nan 8.190 nan 0.000 0.457 73 L N 1.406 122.737 121.223 0.179 0.000 2.046 73 L HA -0.003 4.326 4.340 -0.019 0.000 0.208 73 L C 2.311 179.209 176.870 0.047 0.000 1.077 73 L CA 2.399 57.264 54.840 0.042 0.000 0.747 73 L CB -1.223 40.782 42.059 -0.091 0.000 0.896 73 L HN 0.261 nan 8.230 nan 0.000 0.432 74 G N -1.123 107.766 108.800 0.149 0.000 2.418 74 G HA2 -0.193 3.755 3.960 -0.019 0.000 0.217 74 G HA3 -0.193 3.755 3.960 -0.019 0.000 0.217 74 G C 1.529 176.542 174.900 0.188 0.000 1.158 74 G CA 0.532 45.732 45.100 0.167 0.000 0.771 74 G HN 0.584 nan 8.290 nan 0.000 0.545 75 G N 0.665 109.587 108.800 0.204 0.000 2.440 75 G HA2 -0.252 3.696 3.960 -0.019 0.000 0.218 75 G HA3 -0.252 3.696 3.960 -0.019 0.000 0.218 75 G C 1.441 176.403 174.900 0.102 0.000 1.154 75 G CA 1.404 46.600 45.100 0.160 0.000 0.767 75 G HN 0.522 nan 8.290 nan 0.000 0.552 76 D N 0.451 120.900 120.400 0.081 0.000 2.117 76 D HA 0.060 4.688 4.640 -0.019 0.000 0.198 76 D C 2.642 178.949 176.300 0.012 0.000 0.982 76 D CA 1.376 55.400 54.000 0.040 0.000 0.828 76 D CB -0.259 40.556 40.800 0.025 0.000 0.967 76 D HN 0.241 nan 8.370 nan 0.000 0.464 77 A N -0.014 122.801 122.820 -0.008 0.000 1.969 77 A HA -0.070 4.239 4.320 -0.019 0.000 0.218 77 A C 2.295 179.874 177.584 -0.008 0.000 1.169 77 A CA 0.916 52.930 52.037 -0.038 0.000 0.635 77 A CB -0.682 18.258 19.000 -0.100 0.000 0.810 77 A HN 0.388 nan 8.150 nan 0.000 0.445 78 I N -0.308 120.279 120.570 0.028 0.000 2.163 78 I HA -0.250 3.908 4.170 -0.019 0.000 0.240 78 I C 2.970 179.112 176.117 0.042 0.000 1.081 78 I CA 1.067 62.396 61.300 0.048 0.000 1.353 78 I CB -0.385 37.665 38.000 0.084 0.000 1.054 78 I HN 0.332 nan 8.210 nan 0.000 0.407 79 A N 0.781 123.627 122.820 0.042 0.000 1.978 79 A HA -0.204 4.105 4.320 -0.019 0.000 0.220 79 A C 2.298 179.894 177.584 0.021 0.000 1.170 79 A CA 1.520 53.577 52.037 0.033 0.000 0.636 79 A CB -0.611 18.409 19.000 0.033 0.000 0.810 79 A HN 0.360 nan 8.150 nan 0.000 0.448 80 R N -1.527 118.980 120.500 0.013 0.000 2.307 80 R HA 0.149 4.477 4.340 -0.019 0.000 0.199 80 R C 1.330 177.636 176.300 0.010 0.000 1.000 80 R CA 0.540 56.643 56.100 0.004 0.000 1.023 80 R CB -0.192 30.103 30.300 -0.009 0.000 0.908 80 R HN 0.712 nan 8.270 nan 0.000 0.473 81 G N 1.023 109.835 108.800 0.020 0.000 2.143 81 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.248 81 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.248 81 G C 0.514 175.436 174.900 0.036 0.000 0.991 81 G CA 0.520 45.638 45.100 0.030 0.000 0.689 81 G HN 0.450 nan 8.290 nan 0.000 0.522 82 E N -0.613 119.601 120.200 0.023 0.000 2.170 82 E HA 0.241 4.579 4.350 -0.019 0.000 0.191 82 E C 1.537 178.173 176.600 0.060 0.000 0.981 82 E CA 1.167 57.582 56.400 0.026 0.000 0.830 82 E CB 0.182 29.870 29.700 -0.019 0.000 0.775 82 E HN 0.910 nan 8.360 nan 0.000 0.470 83 I N -2.946 117.640 120.570 0.027 0.000 3.191 83 I HA 0.502 4.660 4.170 -0.019 0.000 0.313 83 I C -1.302 174.869 176.117 0.089 0.000 1.193 83 I CA -1.242 60.084 61.300 0.044 0.000 0.968 83 I CB 2.298 40.160 38.000 -0.230 0.000 1.262 83 I HN -0.370 nan 8.210 nan 0.000 0.456 84 K N 2.078 122.564 120.400 0.144 0.000 2.427 84 K HA 0.498 4.806 4.320 -0.019 0.000 0.252 84 K C 0.018 176.698 176.600 0.134 0.000 0.931 84 K CA -0.752 55.610 56.287 0.125 0.000 0.793 84 K CB 2.875 35.450 32.500 0.125 0.000 1.211 84 K HN 0.626 nan 8.250 nan 0.000 0.426 85 L N 1.038 122.322 121.223 0.102 0.000 2.275 85 L HA -0.151 4.177 4.340 -0.019 0.000 0.215 85 L C 1.921 178.828 176.870 0.061 0.000 1.119 85 L CA 1.297 56.181 54.840 0.074 0.000 0.790 85 L CB -0.204 41.855 42.059 -0.000 0.000 0.919 85 L HN 0.680 nan 8.230 nan 0.000 0.443 86 S N -2.743 113.003 115.700 0.076 0.000 2.562 86 S HA 0.015 4.474 4.470 -0.019 0.000 0.221 86 S C 0.617 175.282 174.600 0.109 0.000 0.975 86 S CA -0.328 57.914 58.200 0.071 0.000 0.918 86 S CB -0.299 62.941 63.200 0.065 0.000 0.772 86 S HN 0.220 nan 8.310 nan 0.000 0.531 87 D N 3.604 124.095 120.400 0.152 0.000 2.362 87 D HA 0.344 4.973 4.640 -0.019 0.000 0.242 87 D C -2.595 173.829 176.300 0.207 0.000 1.132 87 D CA -1.469 52.641 54.000 0.184 0.000 0.907 87 D CB 0.578 41.553 40.800 0.291 0.000 1.195 87 D HN 0.153 nan 8.370 nan 0.000 0.429 88 P HA 0.132 nan 4.420 nan 0.000 0.277 88 P C 0.629 178.081 177.300 0.252 0.000 1.240 88 P CA -0.238 62.986 63.100 0.207 0.000 0.798 88 P CB 0.646 32.437 31.700 0.151 0.000 0.979 89 T N 0.047 114.786 114.554 0.308 0.000 2.759 89 T HA -0.148 4.191 4.350 -0.019 0.000 0.269 89 T C 1.624 176.465 174.700 0.235 0.000 1.042 89 T CA 2.303 64.591 62.100 0.313 0.000 1.140 89 T CB -1.028 68.058 68.868 0.363 0.000 0.864 89 T HN 0.622 nan 8.240 nan 0.000 0.455 90 T N 0.484 115.141 114.554 0.172 0.000 2.977 90 T HA -0.047 4.291 4.350 -0.019 0.000 0.271 90 T C 1.761 176.478 174.700 0.027 0.000 1.105 90 T CA 1.062 63.216 62.100 0.090 0.000 1.116 90 T CB -0.254 68.659 68.868 0.075 0.000 0.878 90 T HN 0.383 nan 8.240 nan 0.000 0.509 91 K N 0.263 120.632 120.400 -0.051 0.000 2.147 91 K HA -0.097 4.211 4.320 -0.019 0.000 0.205 91 K C 1.085 177.388 176.600 -0.495 0.000 1.049 91 K CA 1.239 57.340 56.287 -0.310 0.000 0.936 91 K CB -0.165 32.043 32.500 -0.487 0.000 0.722 91 K HN 0.584 nan 8.250 nan 0.000 0.446 92 Y N -2.715 117.621 120.300 0.060 0.000 2.467 92 Y HA 0.133 4.671 4.550 -0.019 0.000 0.250 92 Y C 0.049 175.987 175.900 0.063 0.000 1.155 92 Y CA -0.650 57.463 58.100 0.021 0.000 1.249 92 Y CB 0.638 39.074 38.460 -0.040 0.000 1.146 92 Y HN 0.100 nan 8.280 nan 0.000 0.524 93 W N 1.949 123.246 121.300 -0.005 0.000 2.073 93 W HA 0.401 5.049 4.660 -0.020 0.000 0.295 93 W C -2.634 173.833 176.519 -0.087 0.000 1.005 93 W CA -3.497 53.809 57.345 -0.065 0.000 1.451 93 W CB 0.942 30.322 29.460 -0.132 0.000 1.515 93 W HN -0.114 nan 8.180 nan 0.000 0.341 94 P HA -0.187 nan 4.420 nan 0.000 0.219 94 P C 1.134 178.388 177.300 -0.076 0.000 1.146 94 P CA 1.774 64.885 63.100 0.019 0.000 0.808 94 P CB 0.526 32.243 31.700 0.028 0.000 0.779 95 E N -1.071 119.045 120.200 -0.139 0.000 2.409 95 E HA -0.058 4.280 4.350 -0.019 0.000 0.198 95 E C 0.510 176.840 176.600 -0.450 0.000 1.024 95 E CA 0.318 56.560 56.400 -0.264 0.000 0.861 95 E CB -0.737 28.819 29.700 -0.240 0.000 0.788 95 E HN 0.138 nan 8.360 nan 0.000 0.521 96 L N 1.654 122.522 121.223 -0.593 0.000 2.387 96 L HA 0.118 4.446 4.340 -0.019 0.000 0.267 96 L C 0.815 177.519 176.870 -0.277 0.000 1.197 96 L CA 0.378 54.837 54.840 -0.634 0.000 1.070 96 L CB -0.153 41.376 42.059 -0.883 0.000 1.349 96 L HN 0.043 nan 8.230 nan 0.000 0.422 97 T N -0.229 114.226 114.554 -0.165 0.000 3.060 97 T HA 0.357 4.696 4.350 -0.019 0.000 0.249 97 T C 0.888 175.613 174.700 0.042 0.000 1.079 97 T CA 0.219 62.294 62.100 -0.042 0.000 1.013 97 T CB 0.023 68.863 68.868 -0.046 0.000 0.975 97 T HN 0.524 nan 8.240 nan 0.000 0.518 98 A N 1.356 124.231 122.820 0.092 0.000 2.540 98 A HA 0.544 4.852 4.320 -0.019 0.000 0.239 98 A C 1.800 179.507 177.584 0.205 0.000 1.061 98 A CA 0.304 52.438 52.037 0.163 0.000 0.758 98 A CB -0.086 19.057 19.000 0.237 0.000 0.991 98 A HN 0.618 nan 8.150 nan 0.000 0.502 99 K N 1.646 122.104 120.400 0.097 0.000 2.281 99 K HA -0.173 4.136 4.320 -0.019 0.000 0.203 99 K C 1.768 178.387 176.600 0.032 0.000 1.046 99 K CA 1.911 58.236 56.287 0.063 0.000 0.938 99 K CB -0.706 31.804 32.500 0.015 0.000 0.737 99 K HN 0.970 nan 8.250 nan 0.000 0.458 100 Q N -1.327 118.453 119.800 -0.034 0.000 2.364 100 Q HA -0.155 4.173 4.340 -0.019 0.000 0.207 100 Q C 1.395 177.256 176.000 -0.233 0.000 0.970 100 Q CA 1.232 56.909 55.803 -0.210 0.000 0.888 100 Q CB -0.514 27.967 28.738 -0.428 0.000 0.951 100 Q HN 0.820 nan 8.270 nan 0.000 0.469 101 W N 2.160 123.500 121.300 0.067 0.000 2.905 101 W HA 0.150 4.798 4.660 -0.020 0.000 0.251 101 W C 0.117 176.697 176.519 0.101 0.000 1.305 101 W CA -0.363 57.055 57.345 0.121 0.000 1.465 101 W CB -0.089 29.436 29.460 0.109 0.000 1.122 101 W HN 0.098 nan 8.180 nan 0.000 0.659 102 N N 0.577 119.393 118.700 0.193 0.000 2.440 102 N HA 0.252 4.980 4.740 -0.019 0.000 0.265 102 N C 1.093 176.678 175.510 0.125 0.000 1.239 102 N CA 0.896 54.034 53.050 0.146 0.000 0.909 102 N CB 0.374 38.914 38.487 0.089 0.000 1.066 102 N HN 0.183 nan 8.380 nan 0.000 0.474 103 G N 2.254 111.151 108.800 0.162 0.000 2.195 103 G HA2 -0.270 3.679 3.960 -0.019 0.000 0.246 103 G HA3 -0.270 3.679 3.960 -0.019 0.000 0.246 103 G C 0.137 175.180 174.900 0.238 0.000 0.984 103 G CA -0.489 44.713 45.100 0.169 0.000 0.633 103 G HN 0.528 nan 8.290 nan 0.000 0.525 104 I N 2.933 123.663 120.570 0.267 0.000 2.312 104 I HA 0.422 4.580 4.170 -0.019 0.000 0.291 104 I C 1.144 177.556 176.117 0.492 0.000 1.031 104 I CA 0.201 61.725 61.300 0.375 0.000 1.293 104 I CB 1.228 39.395 38.000 0.278 0.000 1.403 104 I HN 0.313 nan 8.210 nan 0.000 0.484 105 T N 3.104 118.020 114.554 0.604 0.000 2.948 105 T HA 0.457 4.796 4.350 -0.019 0.000 0.285 105 T C 1.211 176.057 174.700 0.242 0.000 1.019 105 T CA -0.888 61.392 62.100 0.301 0.000 1.013 105 T CB 1.447 70.378 68.868 0.104 0.000 1.117 105 T HN 0.412 nan 8.240 nan 0.000 0.533 106 L N 0.365 121.717 121.223 0.216 0.000 2.127 106 L HA -0.035 4.293 4.340 -0.019 0.000 0.211 106 L C 2.541 179.450 176.870 0.065 0.000 1.089 106 L CA 0.977 55.960 54.840 0.239 0.000 0.757 106 L CB -0.793 41.441 42.059 0.291 0.000 0.899 106 L HN 0.616 nan 8.230 nan 0.000 0.434 107 L N -0.403 120.784 121.223 -0.059 0.000 2.042 107 L HA -0.247 4.082 4.340 -0.019 0.000 0.210 107 L C 2.392 179.195 176.870 -0.110 0.000 1.076 107 L CA 1.919 56.642 54.840 -0.196 0.000 0.749 107 L CB -0.586 41.354 42.059 -0.198 0.000 0.893 107 L HN 0.224 nan 8.230 nan 0.000 0.432 108 H N -0.966 118.173 119.070 0.115 0.000 2.352 108 H HA -0.153 4.391 4.556 -0.019 0.000 0.299 108 H C 2.209 177.538 175.328 0.001 0.000 1.097 108 H CA 1.856 57.958 56.048 0.090 0.000 1.311 108 H CB -0.198 29.642 29.762 0.129 0.000 1.377 108 H HN 0.325 nan 8.280 nan 0.000 0.504 109 L N 0.076 121.388 121.223 0.148 0.000 2.017 109 L HA -0.161 4.167 4.340 -0.019 0.000 0.208 109 L C 2.831 179.621 176.870 -0.134 0.000 1.073 109 L CA 0.873 55.764 54.840 0.084 0.000 0.745 109 L CB -0.563 41.617 42.059 0.202 0.000 0.894 109 L HN 0.343 nan 8.230 nan 0.000 0.432 110 A N -0.171 122.409 122.820 -0.401 0.000 2.019 110 A HA -0.167 4.141 4.320 -0.019 0.000 0.219 110 A C 2.095 179.252 177.584 -0.713 0.000 1.164 110 A CA 2.080 53.625 52.037 -0.820 0.000 0.644 110 A CB -0.702 17.395 19.000 -1.505 0.000 0.805 110 A HN 0.545 nan 8.150 nan 0.000 0.449 111 T N -6.764 107.481 114.554 -0.514 0.000 3.129 111 T HA 0.327 4.665 4.350 -0.019 0.000 0.267 111 T C 0.213 174.667 174.700 -0.411 0.000 1.018 111 T CA 0.215 62.029 62.100 -0.476 0.000 0.903 111 T CB -0.443 68.445 68.868 0.033 0.000 1.067 111 T HN 0.672 nan 8.240 nan 0.000 0.549 112 Y N 0.950 121.241 120.300 -0.015 0.000 4.272 112 Y HA -0.247 4.292 4.550 -0.019 0.000 0.232 112 Y C 1.201 177.080 175.900 -0.035 0.000 1.149 112 Y CA 0.487 58.584 58.100 -0.006 0.000 1.961 112 Y CB -3.142 35.338 38.460 0.033 0.000 1.611 112 Y HN 0.611 nan 8.280 nan 0.000 0.682 113 T N -4.377 110.177 114.554 -0.001 0.000 3.215 113 T HA 0.691 5.029 4.350 -0.019 0.000 0.271 113 T C 1.450 176.144 174.700 -0.009 0.000 1.012 113 T CA 0.189 62.219 62.100 -0.118 0.000 0.899 113 T CB 0.540 69.068 68.868 -0.566 0.000 1.089 113 T HN 0.487 nan 8.240 nan 0.000 0.552 114 A N 1.276 124.145 122.820 0.083 0.000 2.066 114 A HA 0.566 4.875 4.320 -0.019 0.000 0.218 114 A C 1.919 179.587 177.584 0.139 0.000 1.157 114 A CA 0.719 52.792 52.037 0.059 0.000 0.670 114 A CB -0.754 18.268 19.000 0.036 0.000 0.804 114 A HN 1.431 nan 8.150 nan 0.000 0.453 115 G N -3.403 105.557 108.800 0.267 0.000 2.165 115 G HA2 0.414 4.363 3.960 -0.019 0.000 0.144 115 G HA3 0.414 4.363 3.960 -0.019 0.000 0.144 115 G C 0.943 176.037 174.900 0.323 0.000 1.049 115 G CA 0.362 45.678 45.100 0.359 0.000 0.741 115 G HN 1.951 nan 8.290 nan 0.000 0.493 116 G N -0.645 108.378 108.800 0.372 0.000 2.181 116 G HA2 -0.070 3.879 3.960 -0.019 0.000 0.152 116 G HA3 -0.070 3.879 3.960 -0.019 0.000 0.152 116 G C 0.349 175.412 174.900 0.272 0.000 1.026 116 G CA -0.060 45.107 45.100 0.113 0.000 0.699 116 G HN 1.124 nan 8.290 nan 0.000 0.497 117 L N 1.865 123.132 121.223 0.072 0.000 2.485 117 L HA 0.292 4.620 4.340 -0.019 0.000 0.275 117 L C -0.805 176.056 176.870 -0.016 0.000 1.207 117 L CA -1.384 53.265 54.840 -0.318 0.000 0.855 117 L CB 0.466 42.290 42.059 -0.392 0.000 1.114 117 L HN 0.107 nan 8.230 nan 0.000 0.485 118 P HA -0.047 nan 4.420 nan 0.000 0.272 118 P C 0.476 177.829 177.300 0.088 0.000 1.223 118 P CA -0.478 62.686 63.100 0.106 0.000 0.784 118 P CB 1.069 32.875 31.700 0.177 0.000 0.923 119 L N 1.739 123.006 121.223 0.074 0.000 2.042 119 L HA -0.126 4.202 4.340 -0.019 0.000 0.210 119 L C 0.798 177.688 176.870 0.034 0.000 1.076 119 L CA 2.078 56.944 54.840 0.042 0.000 0.749 119 L CB -0.833 41.265 42.059 0.065 0.000 0.893 119 L HN 0.442 nan 8.230 nan 0.000 0.432 120 Q N -1.169 118.656 119.800 0.040 0.000 2.345 120 Q HA 0.535 4.863 4.340 -0.019 0.000 0.268 120 Q C -0.976 175.002 176.000 -0.036 0.000 1.054 120 Q CA -0.777 55.031 55.803 0.009 0.000 0.835 120 Q CB 2.563 31.295 28.738 -0.009 0.000 1.339 120 Q HN -0.059 nan 8.270 nan 0.000 0.447 121 V N 3.199 123.047 119.914 -0.110 0.000 2.530 121 V HA 0.264 4.372 4.120 -0.019 0.000 0.282 121 V C -2.047 173.861 176.094 -0.309 0.000 1.048 121 V CA -1.537 60.530 62.300 -0.387 0.000 0.997 121 V CB 0.653 32.269 31.823 -0.345 0.000 0.987 121 V HN 0.682 nan 8.190 nan 0.000 0.477 122 P HA 0.093 nan 4.420 nan 0.000 0.267 122 P C 0.268 177.477 177.300 -0.153 0.000 1.200 122 P CA -0.139 62.845 63.100 -0.194 0.000 0.772 122 P CB 0.495 32.100 31.700 -0.159 0.000 0.855 123 D N 1.658 122.012 120.400 -0.076 0.000 2.218 123 D HA -0.142 4.486 4.640 -0.019 0.000 0.204 123 D C 1.990 178.262 176.300 -0.046 0.000 0.976 123 D CA 1.686 55.658 54.000 -0.046 0.000 0.853 123 D CB -0.488 40.300 40.800 -0.018 0.000 0.939 123 D HN 0.603 nan 8.370 nan 0.000 0.481 124 E N 0.649 120.820 120.200 -0.049 0.000 2.338 124 E HA -0.010 4.328 4.350 -0.019 0.000 0.197 124 E C 1.195 177.769 176.600 -0.043 0.000 1.007 124 E CA 0.334 56.715 56.400 -0.032 0.000 0.849 124 E CB -0.452 29.238 29.700 -0.017 0.000 0.774 124 E HN 0.113 nan 8.360 nan 0.000 0.506 125 V N 1.400 121.259 119.914 -0.092 0.000 2.427 125 V HA 0.272 4.381 4.120 -0.019 0.000 0.268 125 V C 0.663 176.720 176.094 -0.062 0.000 1.046 125 V CA 0.322 62.563 62.300 -0.099 0.000 0.970 125 V CB 1.043 32.721 31.823 -0.240 0.000 1.001 125 V HN 0.440 nan 8.190 nan 0.000 0.476 126 K N 2.119 122.506 120.400 -0.022 0.000 2.638 126 K HA 0.182 4.490 4.320 -0.019 0.000 0.207 126 K C 1.030 177.635 176.600 0.008 0.000 1.429 126 K CA 0.287 56.568 56.287 -0.010 0.000 0.957 126 K CB 0.240 32.738 32.500 -0.004 0.000 1.733 126 K HN 0.670 nan 8.250 nan 0.000 0.474 127 S N 1.083 116.796 115.700 0.022 0.000 2.606 127 S HA -0.010 4.448 4.470 -0.019 0.000 0.257 127 S C 1.384 176.021 174.600 0.062 0.000 1.327 127 S CA 0.054 58.274 58.200 0.034 0.000 0.984 127 S CB 1.186 64.408 63.200 0.037 0.000 0.941 127 S HN 0.314 nan 8.310 nan 0.000 0.576 128 S N 0.764 116.505 115.700 0.069 0.000 2.368 128 S HA -0.157 4.301 4.470 -0.019 0.000 0.224 128 S C 2.048 176.752 174.600 0.173 0.000 1.029 128 S CA 1.121 59.390 58.200 0.114 0.000 0.988 128 S CB -1.484 61.769 63.200 0.087 0.000 0.838 128 S HN 1.069 nan 8.310 nan 0.000 0.462 129 S N 2.164 117.938 115.700 0.123 0.000 2.399 129 S HA -0.148 4.311 4.470 -0.019 0.000 0.231 129 S C 1.478 176.150 174.600 0.120 0.000 1.022 129 S CA 1.172 59.442 58.200 0.117 0.000 0.983 129 S CB -0.764 62.481 63.200 0.075 0.000 0.803 129 S HN 0.449 nan 8.310 nan 0.000 0.480 130 D N 1.700 122.164 120.400 0.106 0.000 2.117 130 D HA -0.002 4.626 4.640 -0.019 0.000 0.197 130 D C 1.997 178.388 176.300 0.153 0.000 0.987 130 D CA 0.877 54.936 54.000 0.098 0.000 0.829 130 D CB -0.384 40.450 40.800 0.056 0.000 0.961 130 D HN 0.332 nan 8.370 nan 0.000 0.460 131 L N 0.274 121.619 121.223 0.203 0.000 2.027 131 L HA -0.159 4.169 4.340 -0.019 0.000 0.206 131 L C 2.420 179.581 176.870 0.485 0.000 1.074 131 L CA 0.607 55.653 54.840 0.343 0.000 0.745 131 L CB -0.259 42.037 42.059 0.395 0.000 0.898 131 L HN 0.103 nan 8.230 nan 0.000 0.433 132 L N 0.278 121.735 121.223 0.390 0.000 2.012 132 L HA -0.255 4.074 4.340 -0.019 0.000 0.210 132 L C 2.683 179.579 176.870 0.044 0.000 1.073 132 L CA 1.817 56.705 54.840 0.079 0.000 0.748 132 L CB -0.692 41.364 42.059 -0.004 0.000 0.891 132 L HN 0.134 nan 8.230 nan 0.000 0.431 133 R N -1.558 119.005 120.500 0.104 0.000 2.091 133 R HA -0.245 4.083 4.340 -0.019 0.000 0.238 133 R C 2.353 178.735 176.300 0.138 0.000 1.136 133 R CA 1.940 58.095 56.100 0.091 0.000 0.959 133 R CB -0.601 29.754 30.300 0.092 0.000 0.856 133 R HN 0.461 nan 8.270 nan 0.000 0.437 134 F N 0.177 120.131 119.950 0.007 0.000 2.095 134 F HA -0.226 4.291 4.527 -0.018 0.000 0.298 134 F C 1.412 177.202 175.800 -0.016 0.000 1.104 134 F CA 1.524 59.488 58.000 -0.060 0.000 1.232 134 F CB -0.536 38.342 39.000 -0.203 0.000 0.987 134 F HN 0.016 nan 8.300 nan 0.000 0.475 135 Y N 0.518 120.819 120.300 0.002 0.000 2.314 135 Y HA -0.140 4.398 4.550 -0.019 0.000 0.293 135 Y C 2.611 178.646 175.900 0.224 0.000 1.129 135 Y CA 1.381 59.490 58.100 0.015 0.000 1.201 135 Y CB -0.831 37.605 38.460 -0.040 0.000 0.999 135 Y HN 0.143 nan 8.280 nan 0.000 0.541 136 Q N 0.085 119.987 119.800 0.170 0.000 2.119 136 Q HA -0.166 4.163 4.340 -0.019 0.000 0.201 136 Q C 1.442 177.552 176.000 0.183 0.000 0.972 136 Q CA 1.436 57.335 55.803 0.160 0.000 0.847 136 Q CB -0.525 28.218 28.738 0.009 0.000 0.903 136 Q HN 0.664 nan 8.270 nan 0.000 0.433 137 N N -0.607 118.159 118.700 0.111 0.000 2.446 137 N HA -0.078 4.650 4.740 -0.019 0.000 0.179 137 N C 0.069 175.607 175.510 0.046 0.000 1.054 137 N CA -0.317 52.769 53.050 0.060 0.000 0.905 137 N CB 0.053 38.568 38.487 0.047 0.000 0.973 137 N HN 0.180 nan 8.380 nan 0.000 0.448 138 W N 2.863 124.079 121.300 -0.140 0.000 2.264 138 W HA 0.042 4.690 4.660 -0.019 0.000 0.331 138 W C -0.615 175.806 176.519 -0.164 0.000 1.364 138 W CA -0.096 57.125 57.345 -0.207 0.000 1.253 138 W CB 0.525 29.815 29.460 -0.284 0.000 1.215 138 W HN -0.054 nan 8.180 nan 0.000 0.561 139 Q N 8.662 127.936 119.800 -0.877 0.000 2.368 139 Q HA 0.309 4.637 4.340 -0.019 0.000 0.263 139 Q C -2.058 173.125 176.000 -1.361 0.000 1.009 139 Q CA -2.209 53.016 55.803 -0.963 0.000 0.818 139 Q CB 1.064 29.506 28.738 -0.493 0.000 1.239 139 Q HN 0.383 nan 8.270 nan 0.000 0.464 140 P HA 0.066 nan 4.420 nan 0.000 0.269 140 P C -0.157 176.717 177.300 -0.710 0.000 1.209 140 P CA 0.063 62.459 63.100 -1.174 0.000 0.776 140 P CB 1.010 32.129 31.700 -0.968 0.000 0.876 141 A N 2.835 125.199 122.820 -0.759 0.000 2.030 141 A HA 0.113 4.421 4.320 -0.019 0.000 0.215 141 A C 0.341 177.488 177.584 -0.729 0.000 1.164 141 A CA 0.618 52.114 52.037 -0.902 0.000 0.697 141 A CB -0.176 17.910 19.000 -1.523 0.000 0.827 141 A HN 0.580 nan 8.150 nan 0.000 0.457 142 W N -2.281 118.959 121.300 -0.100 0.000 3.029 142 W HA 0.691 5.339 4.660 -0.019 0.000 0.339 142 W C 0.080 176.534 176.519 -0.109 0.000 1.198 142 W CA -1.496 55.797 57.345 -0.086 0.000 1.148 142 W CB 0.817 30.245 29.460 -0.052 0.000 1.451 142 W HN 0.148 nan 8.180 nan 0.000 0.564 143 A N 3.708 126.618 122.820 0.151 0.000 2.425 143 A HA 0.436 4.744 4.320 -0.019 0.000 0.242 143 A C -1.896 175.695 177.584 0.011 0.000 1.077 143 A CA -0.777 51.281 52.037 0.036 0.000 0.781 143 A CB -0.770 18.250 19.000 0.033 0.000 1.020 143 A HN 0.225 nan 8.150 nan 0.000 0.494 144 P HA 0.207 nan 4.420 nan 0.000 0.271 144 P C 0.676 177.839 177.300 -0.227 0.000 1.218 144 P CA 1.328 64.249 63.100 -0.298 0.000 0.780 144 P CB 0.659 32.036 31.700 -0.539 0.000 0.901 145 G N 1.887 110.534 108.800 -0.256 0.000 2.198 145 G HA2 -0.264 3.685 3.960 -0.019 0.000 0.260 145 G HA3 -0.264 3.685 3.960 -0.019 0.000 0.260 145 G C 0.595 175.463 174.900 -0.053 0.000 1.025 145 G CA 0.748 45.832 45.100 -0.027 0.000 0.769 145 G HN 0.785 nan 8.290 nan 0.000 0.507 146 T N -4.817 109.667 114.554 -0.117 0.000 2.964 146 T HA 0.448 4.787 4.350 -0.019 0.000 0.250 146 T C 0.638 175.200 174.700 -0.230 0.000 0.982 146 T CA 0.835 62.877 62.100 -0.098 0.000 0.959 146 T CB 0.622 69.462 68.868 -0.046 0.000 1.141 146 T HN 0.455 nan 8.240 nan 0.000 0.494 147 Q N 0.544 120.165 119.800 -0.298 0.000 2.359 147 Q HA 0.494 4.823 4.340 -0.019 0.000 0.274 147 Q C -1.486 174.353 176.000 -0.269 0.000 1.074 147 Q CA -0.795 54.742 55.803 -0.444 0.000 0.810 147 Q CB 3.317 31.401 28.738 -1.090 0.000 1.342 147 Q HN 0.249 nan 8.270 nan 0.000 0.427 148 R N 2.090 122.461 120.500 -0.214 0.000 2.294 148 R HA 0.540 4.869 4.340 -0.019 0.000 0.319 148 R C -1.520 174.818 176.300 0.063 0.000 0.984 148 R CA -0.524 55.550 56.100 -0.044 0.000 0.861 148 R CB 0.651 30.945 30.300 -0.010 0.000 1.104 148 R HN 0.472 nan 8.270 nan 0.000 0.451 149 L N 5.858 127.197 121.223 0.193 0.000 2.471 149 L HA 0.256 4.584 4.340 -0.019 0.000 0.263 149 L C -1.408 175.539 176.870 0.129 0.000 0.985 149 L CA -0.658 54.311 54.840 0.215 0.000 0.868 149 L CB 1.014 43.296 42.059 0.372 0.000 1.203 149 L HN 0.650 nan 8.230 nan 0.000 0.429 150 Y N 4.592 124.788 120.300 -0.173 0.000 2.881 150 Y HA 0.313 4.851 4.550 -0.020 0.000 0.335 150 Y C 0.138 175.861 175.900 -0.295 0.000 1.263 150 Y CA 1.057 58.818 58.100 -0.565 0.000 1.572 150 Y CB 0.428 38.628 38.460 -0.434 0.000 1.237 150 Y HN 0.815 nan 8.280 nan 0.000 0.568 151 A N 5.606 127.978 122.820 -0.746 0.000 2.491 151 A HA 0.288 4.597 4.320 -0.019 0.000 0.293 151 A C -0.162 177.311 177.584 -0.186 0.000 1.047 151 A CA -0.914 50.960 52.037 -0.273 0.000 0.735 151 A CB 0.862 19.863 19.000 0.001 0.000 1.281 151 A HN 0.785 nan 8.150 nan 0.000 0.398 152 N N 1.064 119.698 118.700 -0.111 0.000 2.244 152 N HA -0.129 4.600 4.740 -0.019 0.000 0.183 152 N C 1.927 177.499 175.510 0.104 0.000 1.016 152 N CA 1.849 54.912 53.050 0.022 0.000 0.866 152 N CB -0.038 38.514 38.487 0.110 0.000 0.980 152 N HN 0.823 nan 8.380 nan 0.000 0.430 153 S N -1.242 114.538 115.700 0.134 0.000 2.555 153 S HA 0.079 4.538 4.470 -0.019 0.000 0.230 153 S C 1.942 176.723 174.600 0.302 0.000 0.978 153 S CA 0.671 59.029 58.200 0.264 0.000 0.934 153 S CB 0.093 63.485 63.200 0.320 0.000 0.766 153 S HN 0.161 nan 8.310 nan 0.000 0.533 154 S N 1.208 117.023 115.700 0.192 0.000 2.357 154 S HA 0.273 4.732 4.470 -0.019 0.000 0.209 154 S C 1.584 176.271 174.600 0.144 0.000 1.023 154 S CA 0.382 58.684 58.200 0.171 0.000 0.933 154 S CB -0.540 62.781 63.200 0.201 0.000 0.897 154 S HN 0.558 nan 8.310 nan 0.000 0.529 155 I N 1.347 122.002 120.570 0.142 0.000 2.614 155 I HA -0.000 4.158 4.170 -0.019 0.000 0.258 155 I C 2.045 178.240 176.117 0.131 0.000 1.189 155 I CA 1.120 62.485 61.300 0.108 0.000 1.462 155 I CB -0.578 37.469 38.000 0.079 0.000 1.092 155 I HN 0.483 nan 8.210 nan 0.000 0.442 156 G N 1.064 109.914 108.800 0.082 0.000 2.418 156 G HA2 -0.292 3.656 3.960 -0.019 0.000 0.217 156 G HA3 -0.292 3.656 3.960 -0.019 0.000 0.217 156 G C 1.521 176.385 174.900 -0.061 0.000 1.158 156 G CA 0.819 45.908 45.100 -0.019 0.000 0.771 156 G HN 0.391 nan 8.290 nan 0.000 0.545 157 L N -0.262 120.970 121.223 0.016 0.000 2.093 157 L HA 0.168 4.496 4.340 -0.019 0.000 0.208 157 L C 2.412 179.221 176.870 -0.101 0.000 1.085 157 L CA 1.407 56.186 54.840 -0.102 0.000 0.755 157 L CB -0.695 41.237 42.059 -0.211 0.000 0.904 157 L HN 0.226 nan 8.230 nan 0.000 0.435 158 F N 0.427 120.308 119.950 -0.116 0.000 2.095 158 F HA -0.094 4.421 4.527 -0.020 0.000 0.298 158 F C 2.158 177.886 175.800 -0.120 0.000 1.104 158 F CA 1.825 59.761 58.000 -0.107 0.000 1.232 158 F CB -1.006 37.944 39.000 -0.083 0.000 0.987 158 F HN 0.114 nan 8.300 nan 0.000 0.475 159 G N -0.350 108.315 108.800 -0.224 0.000 2.418 159 G HA2 -0.204 3.744 3.960 -0.019 0.000 0.217 159 G HA3 -0.204 3.744 3.960 -0.019 0.000 0.217 159 G C 1.819 176.541 174.900 -0.297 0.000 1.158 159 G CA 0.868 45.803 45.100 -0.275 0.000 0.771 159 G HN 0.652 nan 8.290 nan 0.000 0.545 160 A N 0.498 123.101 122.820 -0.362 0.000 1.902 160 A HA 0.129 4.437 4.320 -0.019 0.000 0.217 160 A C 2.417 179.801 177.584 -0.333 0.000 1.181 160 A CA 1.207 53.048 52.037 -0.326 0.000 0.623 160 A CB -0.345 18.435 19.000 -0.366 0.000 0.818 160 A HN 0.351 nan 8.150 nan 0.000 0.443 161 L N -1.027 119.962 121.223 -0.389 0.000 2.156 161 L HA -0.090 4.238 4.340 -0.019 0.000 0.208 161 L C 3.007 179.591 176.870 -0.478 0.000 1.095 161 L CA 0.825 55.434 54.840 -0.386 0.000 0.770 161 L CB -0.585 41.291 42.059 -0.306 0.000 0.914 161 L HN 0.428 nan 8.230 nan 0.000 0.439 162 A N 0.341 122.809 122.820 -0.588 0.000 2.019 162 A HA -0.137 4.172 4.320 -0.019 0.000 0.219 162 A C 2.117 179.474 177.584 -0.379 0.000 1.164 162 A CA 1.803 53.471 52.037 -0.614 0.000 0.644 162 A CB -0.645 17.843 19.000 -0.855 0.000 0.805 162 A HN 0.354 nan 8.150 nan 0.000 0.449 163 V N -3.523 116.235 119.914 -0.261 0.000 3.649 163 V HA 0.105 4.214 4.120 -0.019 0.000 0.275 163 V C 1.631 177.637 176.094 -0.147 0.000 1.281 163 V CA 1.102 63.297 62.300 -0.175 0.000 1.143 163 V CB -0.471 31.286 31.823 -0.110 0.000 0.892 163 V HN 0.407 nan 8.190 nan 0.000 0.441 164 K N 1.267 121.569 120.400 -0.163 0.000 2.032 164 K HA -0.061 4.247 4.320 -0.019 0.000 0.209 164 K C -0.049 176.526 176.600 -0.043 0.000 1.048 164 K CA 2.102 58.331 56.287 -0.096 0.000 0.927 164 K CB -1.330 31.126 32.500 -0.073 0.000 0.712 164 K HN 0.475 nan 8.250 nan 0.000 0.441 165 P HA -0.154 nan 4.420 nan 0.000 0.218 165 P C 1.316 178.604 177.300 -0.021 0.000 1.149 165 P CA 1.401 64.510 63.100 0.015 0.000 0.817 165 P CB 0.017 31.748 31.700 0.051 0.000 0.785 166 S N -1.305 114.362 115.700 -0.055 0.000 2.447 166 S HA 0.017 4.476 4.470 -0.019 0.000 0.233 166 S C 1.895 176.461 174.600 -0.056 0.000 1.006 166 S CA 1.117 59.280 58.200 -0.062 0.000 0.957 166 S CB -1.534 61.611 63.200 -0.092 0.000 0.773 166 S HN 0.296 nan 8.310 nan 0.000 0.507 167 G N 0.486 109.254 108.800 -0.054 0.000 2.184 167 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.264 167 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.264 167 G C -0.038 174.827 174.900 -0.058 0.000 0.975 167 G CA 0.552 45.624 45.100 -0.048 0.000 0.642 167 G HN 0.589 nan 8.290 nan 0.000 0.536 168 L N 1.347 122.525 121.223 -0.076 0.000 2.375 168 L HA 0.656 4.984 4.340 -0.019 0.000 0.268 168 L C 1.375 178.194 176.870 -0.085 0.000 1.058 168 L CA -0.399 54.389 54.840 -0.086 0.000 0.803 168 L CB 1.608 43.599 42.059 -0.113 0.000 1.212 168 L HN 0.356 nan 8.230 nan 0.000 0.451 169 S N 0.180 115.835 115.700 -0.076 0.000 2.600 169 S HA 0.073 4.532 4.470 -0.019 0.000 0.265 169 S C 0.835 175.399 174.600 -0.059 0.000 1.325 169 S CA -0.336 57.833 58.200 -0.051 0.000 1.002 169 S CB 0.488 63.664 63.200 -0.040 0.000 0.921 169 S HN 0.552 nan 8.310 nan 0.000 0.554 170 F N 1.070 120.927 119.950 -0.155 0.000 2.126 170 F HA -0.080 4.435 4.527 -0.020 0.000 0.299 170 F C 2.488 178.174 175.800 -0.189 0.000 1.096 170 F CA 2.195 60.087 58.000 -0.179 0.000 1.255 170 F CB -0.377 38.516 39.000 -0.179 0.000 0.997 170 F HN 0.940 nan 8.300 nan 0.000 0.479 171 E N -0.546 119.607 120.200 -0.078 0.000 2.077 171 E HA -0.249 4.089 4.350 -0.019 0.000 0.193 171 E C 2.208 178.651 176.600 -0.262 0.000 0.989 171 E CA 1.153 57.452 56.400 -0.168 0.000 0.800 171 E CB -0.155 29.522 29.700 -0.038 0.000 0.746 171 E HN 0.387 nan 8.360 nan 0.000 0.452 172 Q N -0.052 119.631 119.800 -0.194 0.000 2.119 172 Q HA -0.106 4.223 4.340 -0.019 0.000 0.201 172 Q C 2.050 177.894 176.000 -0.261 0.000 0.972 172 Q CA 1.365 57.058 55.803 -0.184 0.000 0.847 172 Q CB -0.263 28.401 28.738 -0.125 0.000 0.903 172 Q HN 0.374 nan 8.270 nan 0.000 0.433 173 A N 0.420 123.048 122.820 -0.320 0.000 1.902 173 A HA -0.202 4.107 4.320 -0.019 0.000 0.217 173 A C 2.109 179.406 177.584 -0.479 0.000 1.181 173 A CA 1.797 53.622 52.037 -0.354 0.000 0.623 173 A CB -0.468 18.315 19.000 -0.362 0.000 0.818 173 A HN 0.358 nan 8.150 nan 0.000 0.443 174 M N -0.033 119.140 119.600 -0.711 0.000 2.086 174 M HA -0.193 4.275 4.480 -0.019 0.000 0.261 174 M C 2.133 177.839 176.300 -0.990 0.000 1.067 174 M CA 2.024 56.762 55.300 -0.936 0.000 1.116 174 M CB -0.653 31.238 32.600 -1.182 0.000 1.348 174 M HN 0.533 nan 8.290 nan 0.000 0.407 175 Q N -1.064 118.307 119.800 -0.716 0.000 2.050 175 Q HA -0.167 4.161 4.340 -0.019 0.000 0.202 175 Q C 1.983 177.842 176.000 -0.235 0.000 0.980 175 Q CA 2.429 57.995 55.803 -0.395 0.000 0.840 175 Q CB -0.593 28.047 28.738 -0.163 0.000 0.898 175 Q HN 0.775 nan 8.270 nan 0.000 0.424 176 T N -1.620 112.803 114.554 -0.218 0.000 2.942 176 T HA -0.010 4.328 4.350 -0.019 0.000 0.265 176 T C 1.710 176.333 174.700 -0.128 0.000 1.062 176 T CA 0.648 62.664 62.100 -0.141 0.000 1.139 176 T CB 0.014 68.810 68.868 -0.121 0.000 0.883 176 T HN 0.150 nan 8.240 nan 0.000 0.468 177 R N -0.060 120.333 120.500 -0.177 0.000 2.282 177 R HA 0.381 4.709 4.340 -0.019 0.000 0.195 177 R C 1.611 177.861 176.300 -0.084 0.000 0.909 177 R CA 0.246 56.272 56.100 -0.123 0.000 1.039 177 R CB 0.383 30.599 30.300 -0.140 0.000 1.015 177 R HN 0.305 nan 8.270 nan 0.000 0.513 178 V N -0.840 118.989 119.914 -0.143 0.000 3.054 178 V HA 0.025 4.133 4.120 -0.019 0.000 0.227 178 V C 1.442 177.614 176.094 0.130 0.000 1.252 178 V CA 0.480 62.776 62.300 -0.007 0.000 1.279 178 V CB -0.292 31.496 31.823 -0.058 0.000 1.118 178 V HN -0.025 nan 8.190 nan 0.000 0.504 179 F N 1.515 121.393 119.950 -0.120 0.000 2.075 179 F HA -0.150 4.365 4.527 -0.020 0.000 0.297 179 F C 2.622 178.344 175.800 -0.129 0.000 1.113 179 F CA 1.506 59.403 58.000 -0.172 0.000 1.218 179 F CB -1.289 37.530 39.000 -0.301 0.000 0.984 179 F HN 0.192 nan 8.300 nan 0.000 0.472 180 Q N -0.110 119.738 119.800 0.080 0.000 2.030 180 Q HA -0.181 4.148 4.340 -0.019 0.000 0.204 180 Q C -0.201 175.810 176.000 0.019 0.000 0.986 180 Q CA 2.068 57.878 55.803 0.011 0.000 0.843 180 Q CB -1.592 27.135 28.738 -0.020 0.000 0.904 180 Q HN 0.255 nan 8.270 nan 0.000 0.420 181 P HA -0.174 nan 4.420 nan 0.000 0.216 181 P C 0.737 178.069 177.300 0.053 0.000 1.150 181 P CA 1.282 64.401 63.100 0.032 0.000 0.843 181 P CB 0.016 31.737 31.700 0.035 0.000 0.787 182 L N -1.554 119.725 121.223 0.094 0.000 2.592 182 L HA 0.130 4.458 4.340 -0.019 0.000 0.227 182 L C 0.428 177.343 176.870 0.074 0.000 1.127 182 L CA 0.164 55.074 54.840 0.115 0.000 0.884 182 L CB -0.566 41.630 42.059 0.228 0.000 1.065 182 L HN -0.010 nan 8.230 nan 0.000 0.457 183 K N 0.854 121.274 120.400 0.034 0.000 3.125 183 K HA -0.165 4.143 4.320 -0.019 0.000 0.268 183 K C -0.260 176.316 176.600 -0.040 0.000 1.078 183 K CA 0.457 56.740 56.287 -0.006 0.000 0.775 183 K CB -1.934 30.569 32.500 0.005 0.000 1.253 183 K HN 0.346 nan 8.250 nan 0.000 0.486 184 L N 1.420 122.592 121.223 -0.085 0.000 2.449 184 L HA 0.154 4.482 4.340 -0.019 0.000 0.255 184 L C 1.071 177.691 176.870 -0.416 0.000 1.167 184 L CA -0.472 54.234 54.840 -0.223 0.000 1.090 184 L CB 0.127 42.016 42.059 -0.285 0.000 1.385 184 L HN 0.142 nan 8.230 nan 0.000 0.411 185 N N 0.076 118.574 118.700 -0.337 0.000 2.461 185 N HA -0.027 4.702 4.740 -0.019 0.000 0.188 185 N C 0.272 175.168 175.510 -1.023 0.000 1.134 185 N CA 0.579 53.302 53.050 -0.546 0.000 0.878 185 N CB 0.242 38.526 38.487 -0.338 0.000 0.972 185 N HN 0.566 nan 8.380 nan 0.000 0.456 186 H N -1.201 117.497 119.070 -0.621 0.000 2.587 186 H HA 0.324 4.868 4.556 -0.020 0.000 0.245 186 H C -0.648 174.123 175.328 -0.928 0.000 1.238 186 H CA -0.187 55.493 56.048 -0.613 0.000 0.963 186 H CB 0.407 30.078 29.762 -0.153 0.000 1.904 186 H HN -0.189 nan 8.280 nan 0.000 0.584 187 T N 0.419 114.091 114.554 -1.470 0.000 2.848 187 T HA 0.394 4.732 4.350 -0.019 0.000 0.285 187 T C -1.048 172.702 174.700 -1.583 0.000 0.995 187 T CA -0.658 60.620 62.100 -1.369 0.000 0.970 187 T CB 1.148 69.112 68.868 -1.507 0.000 0.976 187 T HN 0.285 nan 8.240 nan 0.000 0.441 188 W N 2.272 123.262 121.300 -0.517 0.000 3.127 188 W HA 0.550 5.199 4.660 -0.018 0.000 0.330 188 W C 0.395 176.794 176.519 -0.200 0.000 1.187 188 W CA -0.953 56.219 57.345 -0.288 0.000 1.198 188 W CB 0.843 30.134 29.460 -0.283 0.000 1.408 188 W HN 0.333 nan 8.180 nan 0.000 0.529 189 I N 1.563 122.235 120.570 0.169 0.000 2.494 189 I HA -0.001 4.158 4.170 -0.019 0.000 0.250 189 I C 0.129 176.253 176.117 0.013 0.000 1.112 189 I CA 1.049 62.389 61.300 0.066 0.000 1.438 189 I CB -0.619 37.427 38.000 0.076 0.000 1.111 189 I HN 0.385 nan 8.210 nan 0.000 0.431 190 N N 1.035 119.754 118.700 0.032 0.000 2.399 190 N HA 0.237 4.966 4.740 -0.019 0.000 0.280 190 N C -0.709 174.695 175.510 -0.176 0.000 1.008 190 N CA -0.231 52.778 53.050 -0.068 0.000 0.894 190 N CB 3.144 41.597 38.487 -0.056 0.000 1.273 190 N HN -0.255 nan 8.380 nan 0.000 0.486 191 V N 4.092 123.809 119.914 -0.330 0.000 2.479 191 V HA 0.164 4.273 4.120 -0.019 0.000 0.281 191 V C -1.768 173.996 176.094 -0.549 0.000 1.031 191 V CA -1.007 60.926 62.300 -0.610 0.000 1.038 191 V CB 0.272 31.676 31.823 -0.698 0.000 0.981 191 V HN 0.489 nan 8.190 nan 0.000 0.478 192 P HA 0.241 nan 4.420 nan 0.000 0.272 192 P C -2.113 174.959 177.300 -0.381 0.000 1.223 192 P CA -1.546 61.234 63.100 -0.532 0.000 0.784 192 P CB 0.171 31.461 31.700 -0.684 0.000 0.923 193 P HA -0.223 nan 4.420 nan 0.000 0.216 193 P C 1.234 178.447 177.300 -0.145 0.000 1.150 193 P CA 1.902 64.911 63.100 -0.151 0.000 0.843 193 P CB -0.345 31.294 31.700 -0.101 0.000 0.787 194 A N -0.057 122.661 122.820 -0.169 0.000 2.024 194 A HA -0.191 4.117 4.320 -0.019 0.000 0.220 194 A C 1.814 179.321 177.584 -0.127 0.000 1.164 194 A CA 1.520 53.482 52.037 -0.125 0.000 0.643 194 A CB -0.749 18.180 19.000 -0.119 0.000 0.806 194 A HN 0.147 nan 8.150 nan 0.000 0.451 195 E N -0.373 119.688 120.200 -0.231 0.000 2.481 195 E HA 0.019 4.357 4.350 -0.019 0.000 0.198 195 E C 1.163 177.683 176.600 -0.133 0.000 1.027 195 E CA 0.128 56.411 56.400 -0.194 0.000 0.900 195 E CB -0.126 29.339 29.700 -0.391 0.000 0.993 195 E HN 0.753 nan 8.360 nan 0.000 0.482 196 E N 1.505 121.639 120.200 -0.109 0.000 2.209 196 E HA -0.199 4.139 4.350 -0.019 0.000 0.196 196 E C 1.862 178.480 176.600 0.031 0.000 0.993 196 E CA 1.123 57.511 56.400 -0.019 0.000 0.819 196 E CB -0.147 29.547 29.700 -0.010 0.000 0.745 196 E HN 0.293 nan 8.360 nan 0.000 0.477 197 K N 0.337 120.750 120.400 0.022 0.000 2.280 197 K HA -0.079 4.230 4.320 -0.019 0.000 0.202 197 K C 1.292 177.926 176.600 0.055 0.000 1.047 197 K CA 1.117 57.432 56.287 0.046 0.000 0.942 197 K CB 0.081 32.602 32.500 0.036 0.000 0.739 197 K HN -0.028 nan 8.250 nan 0.000 0.457 198 N N -0.206 118.523 118.700 0.047 0.000 2.236 198 N HA -0.036 4.692 4.740 -0.019 0.000 0.196 198 N C -0.819 174.738 175.510 0.079 0.000 1.114 198 N CA -0.023 53.060 53.050 0.054 0.000 0.859 198 N CB 0.252 38.768 38.487 0.048 0.000 0.982 198 N HN 0.159 nan 8.380 nan 0.000 0.493 199 Y N 2.895 123.130 120.300 -0.108 0.000 2.539 199 Y HA 0.409 4.949 4.550 -0.015 0.000 0.352 199 Y C 0.264 176.075 175.900 -0.147 0.000 1.004 199 Y CA -1.702 56.293 58.100 -0.175 0.000 1.278 199 Y CB -0.524 37.760 38.460 -0.293 0.000 1.136 199 Y HN -0.041 nan 8.280 nan 0.000 0.528 200 A N 5.977 128.867 122.820 0.116 0.000 2.466 200 A HA 0.165 4.473 4.320 -0.019 0.000 0.238 200 A C -0.617 176.978 177.584 0.017 0.000 1.074 200 A CA -0.309 51.755 52.037 0.045 0.000 0.774 200 A CB 0.176 19.145 19.000 -0.052 0.000 1.015 200 A HN 0.879 nan 8.150 nan 0.000 0.498 201 W N 0.211 121.515 121.300 0.007 0.000 2.313 201 W HA 0.498 5.156 4.660 -0.005 0.000 0.328 201 W C 0.848 177.038 176.519 -0.548 0.000 1.197 201 W CA 0.450 57.594 57.345 -0.335 0.000 1.235 201 W CB 1.292 30.417 29.460 -0.557 0.000 1.158 201 W HN 0.931 nan 8.180 nan 0.000 0.578 202 G N 1.210 109.760 108.800 -0.418 0.000 2.451 202 G HA2 0.499 4.447 3.960 -0.019 0.000 0.303 202 G HA3 0.499 4.447 3.960 -0.019 0.000 0.303 202 G C -2.149 172.318 174.900 -0.722 0.000 1.166 202 G CA -0.453 44.110 45.100 -0.896 0.000 0.884 202 G HN 0.410 nan 8.290 nan 0.000 0.514 203 Y N -0.334 119.864 120.300 -0.170 0.000 2.338 203 Y HA 0.538 5.075 4.550 -0.022 0.000 0.333 203 Y C 0.446 176.333 175.900 -0.022 0.000 0.968 203 Y CA -0.796 57.267 58.100 -0.061 0.000 1.123 203 Y CB 2.284 40.717 38.460 -0.045 0.000 1.165 203 Y HN 0.489 nan 8.280 nan 0.000 0.452 204 R N 2.317 122.870 120.500 0.088 0.000 2.435 204 R HA 0.525 4.854 4.340 -0.019 0.000 0.308 204 R C -0.025 176.316 176.300 0.068 0.000 0.975 204 R CA 0.517 56.662 56.100 0.074 0.000 0.867 204 R CB 0.919 31.249 30.300 0.050 0.000 1.171 204 R HN 0.910 nan 8.270 nan 0.000 0.470 205 E N 2.059 122.301 120.200 0.068 0.000 2.389 205 E HA -0.208 4.130 4.350 -0.019 0.000 0.243 205 E C 0.738 177.369 176.600 0.051 0.000 1.154 205 E CA 1.461 57.889 56.400 0.048 0.000 0.723 205 E CB -2.470 27.249 29.700 0.032 0.000 1.261 205 E HN 1.522 nan 8.360 nan 0.000 0.390 206 G N -3.216 105.633 108.800 0.083 0.000 2.220 206 G HA2 0.144 4.093 3.960 -0.019 0.000 0.269 206 G HA3 0.144 4.093 3.960 -0.019 0.000 0.269 206 G C 0.809 175.797 174.900 0.146 0.000 0.977 206 G CA 1.844 46.997 45.100 0.089 0.000 0.634 206 G HN 2.238 nan 8.290 nan 0.000 0.539 207 K N -0.033 120.426 120.400 0.098 0.000 2.156 207 K HA 0.933 5.241 4.320 -0.019 0.000 0.271 207 K C 0.350 176.902 176.600 -0.081 0.000 0.995 207 K CA 0.434 56.731 56.287 0.017 0.000 0.890 207 K CB 1.268 33.750 32.500 -0.029 0.000 1.073 207 K HN 1.900 nan 8.250 nan 0.000 0.454 208 A N 1.367 124.027 122.820 -0.266 0.000 2.454 208 A HA 0.558 4.866 4.320 -0.019 0.000 0.260 208 A C 0.319 177.689 177.584 -0.356 0.000 1.106 208 A CA 0.257 51.918 52.037 -0.626 0.000 0.780 208 A CB -0.670 17.770 19.000 -0.933 0.000 1.044 208 A HN 1.873 nan 8.150 nan 0.000 0.498 209 V N 0.935 120.759 119.914 -0.151 0.000 3.049 209 V HA 0.702 4.811 4.120 -0.019 0.000 0.309 209 V C -0.755 175.432 176.094 0.155 0.000 1.148 209 V CA -0.848 61.489 62.300 0.061 0.000 0.990 209 V CB 1.287 33.136 31.823 0.044 0.000 1.039 209 V HN 0.964 nan 8.190 nan 0.000 0.430 210 H N 0.362 119.571 119.070 0.232 0.000 2.731 210 H HA 0.696 5.242 4.556 -0.016 0.000 0.368 210 H C -0.540 174.887 175.328 0.166 0.000 1.168 210 H CA -0.930 55.192 56.048 0.123 0.000 1.181 210 H CB 2.285 31.979 29.762 -0.114 0.000 1.743 210 H HN 0.808 nan 8.280 nan 0.000 0.547 211 V N 2.288 122.400 119.914 0.331 0.000 2.673 211 V HA 0.002 4.111 4.120 -0.019 0.000 0.303 211 V C -0.150 176.069 176.094 0.208 0.000 1.046 211 V CA 0.364 62.813 62.300 0.248 0.000 1.126 211 V CB 0.779 32.753 31.823 0.252 0.000 0.934 211 V HN 0.742 nan 8.190 nan 0.000 0.487 212 S N 7.142 122.948 115.700 0.176 0.000 2.601 212 S HA 0.483 4.941 4.470 -0.019 0.000 0.271 212 S C -2.276 172.416 174.600 0.154 0.000 1.305 212 S CA -0.645 57.641 58.200 0.143 0.000 1.022 212 S CB 1.138 64.402 63.200 0.108 0.000 0.940 212 S HN 0.827 nan 8.310 nan 0.000 0.525 213 P HA 0.461 nan 4.420 nan 0.000 0.269 213 P C -0.245 177.108 177.300 0.089 0.000 1.209 213 P CA -0.081 63.066 63.100 0.079 0.000 0.776 213 P CB 0.505 32.231 31.700 0.044 0.000 0.876 214 G N 0.108 108.952 108.800 0.073 0.000 2.673 214 G HA2 0.553 4.502 3.960 -0.019 0.000 0.292 214 G HA3 0.553 4.502 3.960 -0.019 0.000 0.292 214 G C -1.435 173.465 174.900 0.000 0.000 1.450 214 G CA -0.522 44.623 45.100 0.075 0.000 0.837 214 G HN 0.534 nan 8.290 nan 0.000 0.505 215 A N 0.402 123.210 122.820 -0.020 0.000 2.511 215 A HA 0.555 4.863 4.320 -0.019 0.000 0.242 215 A C 1.413 178.949 177.584 -0.080 0.000 1.069 215 A CA 0.488 52.492 52.037 -0.055 0.000 0.763 215 A CB -0.370 18.593 19.000 -0.063 0.000 1.001 215 A HN 1.762 nan 8.150 nan 0.000 0.498 216 L N 0.347 121.489 121.223 -0.135 0.000 4.179 216 L HA -0.316 4.012 4.340 -0.019 0.000 0.418 216 L C 1.180 177.837 176.870 -0.354 0.000 1.168 216 L CA 0.694 55.405 54.840 -0.214 0.000 0.972 216 L CB -1.841 40.152 42.059 -0.109 0.000 2.005 216 L HN 1.000 nan 8.230 nan 0.000 0.935 217 D N 0.318 120.462 120.400 -0.426 0.000 2.144 217 D HA -0.130 4.498 4.640 -0.019 0.000 0.199 217 D C 1.953 177.823 176.300 -0.717 0.000 0.984 217 D CA 1.427 54.883 54.000 -0.907 0.000 0.834 217 D CB -0.077 40.358 40.800 -0.608 0.000 0.955 217 D HN 0.456 nan 8.370 nan 0.000 0.465 218 A N 0.893 123.466 122.820 -0.413 0.000 1.883 218 A HA -0.226 4.082 4.320 -0.019 0.000 0.217 218 A C 2.134 179.538 177.584 -0.300 0.000 1.186 218 A CA 1.968 53.854 52.037 -0.252 0.000 0.624 218 A CB -0.696 18.246 19.000 -0.095 0.000 0.822 218 A HN 0.211 nan 8.150 nan 0.000 0.444 219 E N -0.287 119.531 120.200 -0.636 0.000 2.106 219 E HA 0.073 4.411 4.350 -0.019 0.000 0.192 219 E C 1.998 178.455 176.600 -0.238 0.000 0.984 219 E CA 1.363 57.338 56.400 -0.709 0.000 0.806 219 E CB -0.262 28.938 29.700 -0.834 0.000 0.750 219 E HN 0.603 nan 8.360 nan 0.000 0.458 220 A N -0.468 122.214 122.820 -0.230 0.000 2.035 220 A HA 0.100 4.408 4.320 -0.019 0.000 0.208 220 A C 0.824 178.491 177.584 0.139 0.000 1.206 220 A CA 0.666 52.696 52.037 -0.010 0.000 0.773 220 A CB 0.018 19.083 19.000 0.107 0.000 0.878 220 A HN 0.417 nan 8.150 nan 0.000 0.469 221 Y N -4.347 115.972 120.300 0.032 0.000 2.998 221 Y HA 0.465 5.003 4.550 -0.020 0.000 0.264 221 Y C 0.788 176.711 175.900 0.040 0.000 1.092 221 Y CA -0.421 57.714 58.100 0.058 0.000 1.247 221 Y CB -0.389 38.110 38.460 0.065 0.000 1.283 221 Y HN 0.003 nan 8.280 nan 0.000 0.605 222 G N 0.858 109.596 108.800 -0.104 0.000 3.434 222 G HA2 0.399 4.348 3.960 -0.019 0.000 0.258 222 G HA3 0.399 4.348 3.960 -0.019 0.000 0.258 222 G C -0.352 174.526 174.900 -0.038 0.000 1.128 222 G CA -0.021 45.038 45.100 -0.068 0.000 0.792 222 G HN 0.113 nan 8.290 nan 0.000 0.539 223 V N 0.529 120.426 119.914 -0.028 0.000 2.607 223 V HA 0.423 4.531 4.120 -0.019 0.000 0.289 223 V C -0.215 175.799 176.094 -0.133 0.000 1.053 223 V CA -0.410 61.823 62.300 -0.111 0.000 0.996 223 V CB 1.483 33.165 31.823 -0.236 0.000 0.995 223 V HN 0.142 nan 8.190 nan 0.000 0.476 224 K N 2.310 122.599 120.400 -0.186 0.000 2.259 224 K HA 0.811 5.120 4.320 -0.019 0.000 0.252 224 K C -0.531 175.956 176.600 -0.188 0.000 0.936 224 K CA -0.218 55.956 56.287 -0.189 0.000 0.810 224 K CB 2.031 34.340 32.500 -0.318 0.000 1.143 224 K HN 0.710 nan 8.250 nan 0.000 0.427 225 S N -0.128 115.518 115.700 -0.090 0.000 2.643 225 S HA 0.614 5.073 4.470 -0.019 0.000 0.270 225 S C -1.294 173.356 174.600 0.083 0.000 1.166 225 S CA -0.711 57.431 58.200 -0.096 0.000 0.815 225 S CB 0.949 64.057 63.200 -0.153 0.000 1.139 225 S HN 0.688 nan 8.310 nan 0.000 0.472 226 T N 0.016 114.606 114.554 0.059 0.000 2.936 226 T HA 0.542 4.881 4.350 -0.019 0.000 0.282 226 T C 1.205 175.970 174.700 0.110 0.000 1.003 226 T CA -0.545 61.632 62.100 0.129 0.000 1.005 226 T CB 0.876 69.760 68.868 0.027 0.000 1.097 226 T HN 0.435 nan 8.240 nan 0.000 0.532 227 I N 0.676 121.316 120.570 0.116 0.000 2.394 227 I HA -0.036 4.122 4.170 -0.019 0.000 0.251 227 I C 2.310 178.471 176.117 0.073 0.000 1.136 227 I CA 1.452 62.818 61.300 0.110 0.000 1.425 227 I CB -0.525 37.553 38.000 0.130 0.000 1.079 227 I HN 0.816 nan 8.210 nan 0.000 0.425 228 E N -0.077 120.052 120.200 -0.119 0.000 2.046 228 E HA -0.209 4.130 4.350 -0.019 0.000 0.190 228 E C 1.649 178.282 176.600 0.055 0.000 0.982 228 E CA 1.366 57.693 56.400 -0.121 0.000 0.800 228 E CB -0.150 29.378 29.700 -0.286 0.000 0.756 228 E HN 0.462 nan 8.360 nan 0.000 0.449 229 D N 0.111 120.523 120.400 0.020 0.000 2.178 229 D HA -0.106 4.523 4.640 -0.019 0.000 0.202 229 D C 1.791 178.172 176.300 0.135 0.000 0.974 229 D CA 0.872 54.892 54.000 0.033 0.000 0.841 229 D CB 0.035 40.784 40.800 -0.085 0.000 0.953 229 D HN 0.068 nan 8.370 nan 0.000 0.478 230 M N 0.145 119.844 119.600 0.165 0.000 2.254 230 M HA 0.040 4.509 4.480 -0.019 0.000 0.265 230 M C 2.182 178.650 176.300 0.280 0.000 1.066 230 M CA 0.553 56.016 55.300 0.271 0.000 1.123 230 M CB -0.963 31.781 32.600 0.239 0.000 1.388 230 M HN -0.028 nan 8.290 nan 0.000 0.425 231 A N 0.005 122.969 122.820 0.240 0.000 1.902 231 A HA -0.191 4.117 4.320 -0.019 0.000 0.217 231 A C 2.373 180.038 177.584 0.135 0.000 1.181 231 A CA 1.852 54.007 52.037 0.197 0.000 0.623 231 A CB -0.681 18.493 19.000 0.290 0.000 0.818 231 A HN 0.453 nan 8.150 nan 0.000 0.443 232 R N -1.330 119.266 120.500 0.161 0.000 2.096 232 R HA -0.165 4.163 4.340 -0.019 0.000 0.235 232 R C 2.138 178.548 176.300 0.183 0.000 1.127 232 R CA 1.553 57.730 56.100 0.128 0.000 0.968 232 R CB -0.386 29.988 30.300 0.124 0.000 0.861 232 R HN 0.833 nan 8.270 nan 0.000 0.440 233 W N 0.302 121.620 121.300 0.030 0.000 2.358 233 W HA -0.194 4.455 4.660 -0.018 0.000 0.303 233 W C 1.374 177.842 176.519 -0.086 0.000 1.208 233 W CA 1.152 58.508 57.345 0.019 0.000 1.274 233 W CB -0.032 29.480 29.460 0.087 0.000 1.138 233 W HN -0.025 nan 8.180 nan 0.000 0.515 234 V N 1.462 121.339 119.914 -0.063 0.000 2.343 234 V HA -0.341 3.767 4.120 -0.019 0.000 0.247 234 V C 2.385 178.173 176.094 -0.512 0.000 1.051 234 V CA 2.307 64.365 62.300 -0.403 0.000 1.036 234 V CB -1.011 30.692 31.823 -0.200 0.000 0.654 234 V HN 0.247 nan 8.190 nan 0.000 0.451 235 Q N -0.280 119.360 119.800 -0.267 0.000 2.124 235 Q HA -0.179 4.150 4.340 -0.019 0.000 0.202 235 Q C 2.466 178.291 176.000 -0.292 0.000 0.977 235 Q CA 1.904 57.555 55.803 -0.253 0.000 0.850 235 Q CB -0.292 28.366 28.738 -0.134 0.000 0.901 235 Q HN 0.585 nan 8.270 nan 0.000 0.429 236 S N 0.901 116.448 115.700 -0.256 0.000 2.382 236 S HA -0.086 4.372 4.470 -0.019 0.000 0.228 236 S C 1.544 175.904 174.600 -0.400 0.000 1.027 236 S CA 0.935 58.993 58.200 -0.236 0.000 0.991 236 S CB -0.163 62.977 63.200 -0.100 0.000 0.823 236 S HN 0.385 nan 8.310 nan 0.000 0.469 237 N N 0.997 119.291 118.700 -0.677 0.000 2.409 237 N HA 0.129 4.857 4.740 -0.019 0.000 0.179 237 N C 1.540 176.564 175.510 -0.810 0.000 1.032 237 N CA 0.467 53.023 53.050 -0.823 0.000 0.898 237 N CB -0.092 37.670 38.487 -1.209 0.000 0.971 237 N HN 0.335 nan 8.380 nan 0.000 0.441 238 L N 0.440 121.184 121.223 -0.799 0.000 2.131 238 L HA -0.003 4.326 4.340 -0.019 0.000 0.206 238 L C 0.647 177.338 176.870 -0.298 0.000 1.087 238 L CA 1.069 55.591 54.840 -0.530 0.000 0.767 238 L CB 0.149 41.943 42.059 -0.442 0.000 0.917 238 L HN -0.095 nan 8.230 nan 0.000 0.441 239 K N -0.315 119.923 120.400 -0.269 0.000 2.842 239 K HA 0.200 4.508 4.320 -0.019 0.000 0.176 239 K C -1.864 174.645 176.600 -0.153 0.000 1.080 239 K CA -1.167 55.013 56.287 -0.178 0.000 0.954 239 K CB 1.319 33.731 32.500 -0.146 0.000 1.203 239 K HN -0.108 nan 8.250 nan 0.000 0.611 240 P HA -0.145 nan 4.420 nan 0.000 0.222 240 P C 1.025 178.282 177.300 -0.072 0.000 1.147 240 P CA 0.865 63.899 63.100 -0.111 0.000 0.790 240 P CB 0.304 31.942 31.700 -0.103 0.000 0.780 241 L N -0.295 120.886 121.223 -0.070 0.000 2.275 241 L HA -0.100 4.228 4.340 -0.019 0.000 0.215 241 L C 2.664 179.506 176.870 -0.046 0.000 1.119 241 L CA 1.724 56.533 54.840 -0.052 0.000 0.790 241 L CB -1.644 40.385 42.059 -0.051 0.000 0.919 241 L HN 0.022 nan 8.230 nan 0.000 0.443 242 D N 0.637 121.004 120.400 -0.055 0.000 2.312 242 D HA 0.070 4.698 4.640 -0.019 0.000 0.211 242 D C 1.053 177.333 176.300 -0.034 0.000 0.964 242 D CA 0.258 54.230 54.000 -0.046 0.000 0.877 242 D CB -0.319 40.448 40.800 -0.056 0.000 0.924 242 D HN 0.267 nan 8.370 nan 0.000 0.515 243 I N 0.592 121.142 120.570 -0.033 0.000 2.533 243 I HA 0.262 4.421 4.170 -0.019 0.000 0.284 243 I C 2.198 178.308 176.117 -0.011 0.000 1.109 243 I CA 0.312 61.602 61.300 -0.016 0.000 1.412 243 I CB 0.840 38.834 38.000 -0.009 0.000 1.396 243 I HN 0.294 nan 8.210 nan 0.000 0.543 244 N N 4.403 123.100 118.700 -0.006 0.000 2.250 244 N HA -0.050 4.678 4.740 -0.019 0.000 0.181 244 N C 1.107 176.615 175.510 -0.003 0.000 1.017 244 N CA 1.066 54.112 53.050 -0.006 0.000 0.866 244 N CB -0.367 38.116 38.487 -0.006 0.000 0.985 244 N HN 0.797 nan 8.380 nan 0.000 0.429 245 E N 0.561 120.762 120.200 0.002 0.000 2.292 245 E HA 0.459 4.797 4.350 -0.019 0.000 0.265 245 E C 1.470 178.072 176.600 0.004 0.000 1.093 245 E CA 0.263 56.665 56.400 0.003 0.000 0.922 245 E CB -0.807 28.898 29.700 0.009 0.000 1.001 245 E HN 0.980 nan 8.360 nan 0.000 0.444 246 K N 1.343 121.743 120.400 0.000 0.000 2.009 246 K HA -0.205 4.104 4.320 -0.019 0.000 0.210 246 K C 2.484 179.088 176.600 0.006 0.000 1.049 246 K CA 2.528 58.816 56.287 0.001 0.000 0.929 246 K CB -1.378 31.122 32.500 -0.001 0.000 0.714 246 K HN 0.971 nan 8.250 nan 0.000 0.440 247 T N -0.900 113.659 114.554 0.007 0.000 2.915 247 T HA -0.034 4.305 4.350 -0.019 0.000 0.269 247 T C 1.964 176.678 174.700 0.024 0.000 1.071 247 T CA 1.245 63.352 62.100 0.013 0.000 1.132 247 T CB -0.135 68.738 68.868 0.007 0.000 0.878 247 T HN 0.224 nan 8.240 nan 0.000 0.479 248 L N 0.957 122.195 121.223 0.025 0.000 2.072 248 L HA 0.149 4.477 4.340 -0.019 0.000 0.205 248 L C 2.756 179.651 176.870 0.041 0.000 1.079 248 L CA 1.622 56.489 54.840 0.045 0.000 0.752 248 L CB -0.976 41.114 42.059 0.051 0.000 0.906 248 L HN 0.313 nan 8.230 nan 0.000 0.436 249 Q N -0.815 118.997 119.800 0.021 0.000 2.061 249 Q HA -0.307 4.022 4.340 -0.019 0.000 0.204 249 Q C 2.317 178.322 176.000 0.008 0.000 0.984 249 Q CA 2.291 58.096 55.803 0.004 0.000 0.846 249 Q CB -0.180 28.555 28.738 -0.006 0.000 0.902 249 Q HN 0.693 nan 8.270 nan 0.000 0.421 250 Q N -0.937 118.873 119.800 0.017 0.000 2.084 250 Q HA -0.137 4.192 4.340 -0.019 0.000 0.202 250 Q C 1.943 177.971 176.000 0.047 0.000 0.978 250 Q CA 1.461 57.278 55.803 0.024 0.000 0.844 250 Q CB -0.316 28.437 28.738 0.024 0.000 0.898 250 Q HN 0.546 nan 8.270 nan 0.000 0.426 251 G N 0.878 109.715 108.800 0.061 0.000 2.440 251 G HA2 -0.252 3.697 3.960 -0.019 0.000 0.218 251 G HA3 -0.252 3.697 3.960 -0.019 0.000 0.218 251 G C 1.373 176.342 174.900 0.116 0.000 1.154 251 G CA 0.872 46.029 45.100 0.095 0.000 0.767 251 G HN 0.354 nan 8.290 nan 0.000 0.552 252 I N 0.257 120.878 120.570 0.085 0.000 2.226 252 I HA -0.235 3.924 4.170 -0.019 0.000 0.245 252 I C 3.052 179.202 176.117 0.054 0.000 1.100 252 I CA 1.290 62.628 61.300 0.063 0.000 1.374 252 I CB -0.230 37.754 38.000 -0.026 0.000 1.057 252 I HN 0.250 nan 8.210 nan 0.000 0.413 253 Q N 0.344 120.161 119.800 0.029 0.000 2.124 253 Q HA -0.161 4.167 4.340 -0.019 0.000 0.202 253 Q C 2.357 178.391 176.000 0.056 0.000 0.977 253 Q CA 1.283 57.096 55.803 0.017 0.000 0.850 253 Q CB -0.115 28.621 28.738 -0.004 0.000 0.901 253 Q HN 0.534 nan 8.270 nan 0.000 0.429 254 L N 0.041 121.323 121.223 0.098 0.000 2.131 254 L HA -0.137 4.192 4.340 -0.019 0.000 0.210 254 L C 2.402 179.424 176.870 0.253 0.000 1.092 254 L CA 0.835 55.770 54.840 0.159 0.000 0.759 254 L CB -0.554 41.607 42.059 0.171 0.000 0.903 254 L HN 0.200 nan 8.230 nan 0.000 0.435 255 A N -0.752 122.216 122.820 0.247 0.000 2.067 255 A HA -0.157 4.152 4.320 -0.019 0.000 0.219 255 A C 2.037 179.848 177.584 0.379 0.000 1.158 255 A CA 1.058 53.297 52.037 0.337 0.000 0.661 255 A CB -0.226 19.000 19.000 0.378 0.000 0.801 255 A HN 0.493 nan 8.150 nan 0.000 0.452 256 Q N -0.077 119.857 119.800 0.223 0.000 2.247 256 Q HA 0.197 4.525 4.340 -0.019 0.000 0.204 256 Q C -0.150 175.868 176.000 0.030 0.000 0.872 256 Q CA -0.315 55.555 55.803 0.112 0.000 0.951 256 Q CB 0.452 29.174 28.738 -0.027 0.000 1.099 256 Q HN 0.482 nan 8.270 nan 0.000 0.501 257 S N 0.909 116.614 115.700 0.008 0.000 2.585 257 S HA 0.245 4.703 4.470 -0.019 0.000 0.273 257 S C 0.055 174.452 174.600 -0.338 0.000 1.339 257 S CA -0.232 57.820 58.200 -0.247 0.000 1.028 257 S CB 0.608 63.538 63.200 -0.450 0.000 0.906 257 S HN 0.226 nan 8.310 nan 0.000 0.528 258 R N 1.539 121.804 120.500 -0.391 0.000 2.198 258 R HA 0.241 4.569 4.340 -0.019 0.000 0.339 258 R C -0.364 175.732 176.300 -0.339 0.000 1.020 258 R CA -0.142 55.827 56.100 -0.219 0.000 0.864 258 R CB 0.392 30.535 30.300 -0.262 0.000 1.105 258 R HN 0.687 nan 8.270 nan 0.000 0.463 259 Y N 0.709 121.001 120.300 -0.014 0.000 2.436 259 Y HA 0.124 4.663 4.550 -0.019 0.000 0.288 259 Y C 0.132 175.682 175.900 -0.582 0.000 1.112 259 Y CA 0.367 58.294 58.100 -0.289 0.000 1.220 259 Y CB 0.518 38.829 38.460 -0.248 0.000 1.073 259 Y HN 0.467 nan 8.280 nan 0.000 0.552 260 W N -0.422 121.053 121.300 0.292 0.000 3.167 260 W HA 0.548 5.196 4.660 -0.019 0.000 0.324 260 W C -0.948 175.703 176.519 0.221 0.000 1.230 260 W CA -1.023 56.455 57.345 0.223 0.000 1.184 260 W CB 1.106 30.681 29.460 0.192 0.000 1.414 260 W HN -0.465 nan 8.180 nan 0.000 0.551 261 Q N 1.310 121.336 119.800 0.376 0.000 2.356 261 Q HA 0.647 4.975 4.340 -0.019 0.000 0.270 261 Q C -1.272 174.769 176.000 0.068 0.000 1.058 261 Q CA -0.473 55.393 55.803 0.106 0.000 0.802 261 Q CB 2.442 31.179 28.738 -0.001 0.000 1.303 261 Q HN 0.439 nan 8.270 nan 0.000 0.444 262 T N 2.643 117.184 114.554 -0.021 0.000 2.965 262 T HA 0.619 4.957 4.350 -0.019 0.000 0.306 262 T C 0.325 174.982 174.700 -0.071 0.000 0.991 262 T CA 0.750 62.841 62.100 -0.015 0.000 1.001 262 T CB 0.618 69.498 68.868 0.020 0.000 0.984 262 T HN 1.053 nan 8.240 nan 0.000 0.446 263 G N 5.106 113.861 108.800 -0.074 0.000 2.556 263 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.283 263 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.283 263 G C 0.298 175.113 174.900 -0.143 0.000 1.177 263 G CA 0.548 45.597 45.100 -0.083 0.000 0.978 263 G HN 0.687 nan 8.290 nan 0.000 0.554 264 D N 1.148 121.470 120.400 -0.130 0.000 2.339 264 D HA 0.243 4.872 4.640 -0.019 0.000 0.217 264 D C 1.312 177.477 176.300 -0.225 0.000 1.050 264 D CA 1.109 55.015 54.000 -0.158 0.000 0.856 264 D CB 0.110 40.862 40.800 -0.080 0.000 0.922 264 D HN 0.610 nan 8.370 nan 0.000 0.518 265 M N -0.792 118.683 119.600 -0.208 0.000 2.472 265 M HA 0.519 4.988 4.480 -0.019 0.000 0.331 265 M C -1.295 174.869 176.300 -0.227 0.000 1.170 265 M CA -0.687 54.551 55.300 -0.104 0.000 1.009 265 M CB 1.292 33.948 32.600 0.094 0.000 1.672 265 M HN -0.277 nan 8.290 nan 0.000 0.453 266 Y N 0.393 120.808 120.300 0.192 0.000 2.393 266 Y HA 0.603 5.142 4.550 -0.019 0.000 0.341 266 Y C -0.477 175.588 175.900 0.274 0.000 0.988 266 Y CA -0.538 57.687 58.100 0.208 0.000 1.078 266 Y CB 1.880 40.427 38.460 0.145 0.000 1.203 266 Y HN 0.711 nan 8.280 nan 0.000 0.453 267 Q N 1.822 121.917 119.800 0.492 0.000 2.303 267 Q HA 0.588 4.916 4.340 -0.019 0.000 0.257 267 Q C -0.064 176.242 176.000 0.511 0.000 0.941 267 Q CA -0.230 55.864 55.803 0.484 0.000 0.931 267 Q CB 1.223 30.270 28.738 0.515 0.000 1.215 267 Q HN 0.897 nan 8.270 nan 0.000 0.437 268 G N 2.770 111.843 108.800 0.455 0.000 2.890 268 G HA2 0.497 4.445 3.960 -0.019 0.000 0.189 268 G HA3 0.497 4.445 3.960 -0.019 0.000 0.189 268 G C -0.962 174.129 174.900 0.318 0.000 1.342 268 G CA -0.821 44.577 45.100 0.495 0.000 1.026 268 G HN 0.583 nan 8.290 nan 0.000 0.579 269 L N 1.162 122.542 121.223 0.262 0.000 2.272 269 L HA 0.459 4.788 4.340 -0.019 0.000 0.284 269 L C 1.343 178.270 176.870 0.096 0.000 1.045 269 L CA 0.427 55.286 54.840 0.032 0.000 0.842 269 L CB 0.536 42.600 42.059 0.009 0.000 1.224 269 L HN 1.048 nan 8.230 nan 0.000 0.430 270 G N 2.185 111.016 108.800 0.051 0.000 3.909 270 G HA2 -0.302 3.646 3.960 -0.019 0.000 0.218 270 G HA3 -0.302 3.646 3.960 -0.019 0.000 0.218 270 G C 0.009 174.959 174.900 0.084 0.000 1.404 270 G CA -0.191 44.930 45.100 0.036 0.000 0.905 270 G HN 0.509 nan 8.290 nan 0.000 0.589 271 W N 2.194 123.617 121.300 0.206 0.000 2.137 271 W HA 0.581 5.230 4.660 -0.019 0.000 0.344 271 W C 0.835 177.492 176.519 0.230 0.000 1.286 271 W CA -0.103 57.353 57.345 0.186 0.000 1.240 271 W CB 0.392 29.931 29.460 0.132 0.000 1.141 271 W HN 0.336 nan 8.180 nan 0.000 0.579 272 E N 1.265 121.803 120.200 0.563 0.000 2.256 272 E HA 0.562 4.900 4.350 -0.019 0.000 0.267 272 E C -0.886 176.017 176.600 0.505 0.000 0.892 272 E CA -1.107 55.593 56.400 0.501 0.000 0.775 272 E CB 1.794 31.769 29.700 0.459 0.000 1.207 272 E HN 0.164 nan 8.360 nan 0.000 0.420 273 M N 1.867 121.719 119.600 0.420 0.000 2.550 273 M HA 0.496 4.965 4.480 -0.019 0.000 0.292 273 M C -1.570 174.963 176.300 0.388 0.000 1.221 273 M CA -0.398 55.093 55.300 0.318 0.000 0.873 273 M CB 1.730 34.445 32.600 0.192 0.000 1.727 273 M HN 0.305 nan 8.290 nan 0.000 0.459 274 L N 0.245 121.663 121.223 0.325 0.000 2.350 274 L HA 0.567 4.895 4.340 -0.019 0.000 0.260 274 L C -0.781 176.276 176.870 0.311 0.000 1.015 274 L CA -0.679 54.357 54.840 0.327 0.000 0.821 274 L CB 1.862 44.023 42.059 0.170 0.000 1.370 274 L HN 0.556 nan 8.230 nan 0.000 0.416 275 D N 0.801 121.377 120.400 0.293 0.000 2.389 275 D HA 0.007 4.636 4.640 -0.019 0.000 0.247 275 D C -0.967 175.473 176.300 0.234 0.000 1.128 275 D CA 0.150 54.283 54.000 0.221 0.000 0.884 275 D CB 1.240 42.140 40.800 0.166 0.000 1.194 275 D HN 0.356 nan 8.370 nan 0.000 0.441 276 W N 4.571 125.927 121.300 0.093 0.000 2.469 276 W HA 0.276 4.925 4.660 -0.019 0.000 0.320 276 W C -2.322 174.240 176.519 0.073 0.000 1.086 276 W CA -1.871 55.539 57.345 0.109 0.000 1.211 276 W CB 1.232 30.767 29.460 0.126 0.000 1.298 276 W HN 0.222 nan 8.180 nan 0.000 0.525 277 P HA 0.117 nan 4.420 nan 0.000 0.271 277 P C -0.555 176.353 177.300 -0.654 0.000 1.216 277 P CA 0.094 62.313 63.100 -1.468 0.000 0.776 277 P CB 1.588 32.680 31.700 -1.013 0.000 0.881 278 V N -1.952 117.607 119.914 -0.591 0.000 2.769 278 V HA 0.684 4.793 4.120 -0.019 0.000 0.312 278 V C 0.287 176.219 176.094 -0.270 0.000 1.058 278 V CA -0.947 61.199 62.300 -0.257 0.000 0.952 278 V CB 0.659 32.386 31.823 -0.159 0.000 1.019 278 V HN 0.683 nan 8.190 nan 0.000 0.445 279 N N 3.715 122.257 118.700 -0.262 0.000 2.411 279 N HA 0.380 5.109 4.740 -0.019 0.000 0.259 279 N C -0.967 174.270 175.510 -0.454 0.000 1.103 279 N CA -1.025 51.841 53.050 -0.308 0.000 0.954 279 N CB 0.312 38.662 38.487 -0.228 0.000 1.085 279 N HN 0.828 nan 8.380 nan 0.000 0.485 280 P HA -0.229 nan 4.420 nan 0.000 0.217 280 P C 1.005 177.959 177.300 -0.575 0.000 1.151 280 P CA 2.199 64.674 63.100 -1.041 0.000 0.849 280 P CB -0.196 30.424 31.700 -1.799 0.000 0.787 281 D N -0.701 119.442 120.400 -0.429 0.000 2.347 281 D HA 0.050 4.678 4.640 -0.019 0.000 0.215 281 D C 2.283 178.458 176.300 -0.208 0.000 0.976 281 D CA 1.230 55.068 54.000 -0.271 0.000 0.884 281 D CB -0.870 39.799 40.800 -0.219 0.000 0.915 281 D HN 0.356 nan 8.370 nan 0.000 0.526 282 S N 0.179 115.742 115.700 -0.228 0.000 2.414 282 S HA 0.167 4.626 4.470 -0.019 0.000 0.227 282 S C 2.086 176.603 174.600 -0.139 0.000 1.022 282 S CA 0.808 58.910 58.200 -0.163 0.000 0.958 282 S CB -0.386 62.718 63.200 -0.160 0.000 0.797 282 S HN 0.534 nan 8.310 nan 0.000 0.493 283 I N 1.710 122.162 120.570 -0.197 0.000 2.264 283 I HA -0.122 4.036 4.170 -0.019 0.000 0.248 283 I C 0.687 176.802 176.117 -0.004 0.000 1.111 283 I CA 0.229 61.455 61.300 -0.123 0.000 1.382 283 I CB -0.489 37.371 38.000 -0.233 0.000 1.060 283 I HN 0.266 nan 8.210 nan 0.000 0.418 292 A N 6.012 128.844 122.820 0.020 0.000 2.067 292 A HA 0.179 4.487 4.320 -0.019 0.000 0.219 292 A C 0.573 178.187 177.584 0.050 0.000 1.158 292 A CA 1.228 53.285 52.037 0.032 0.000 0.661 292 A CB 0.229 19.248 19.000 0.032 0.000 0.801 292 A HN 0.595 nan 8.150 nan 0.000 0.452 293 L N -1.698 119.556 121.223 0.052 0.000 2.614 293 L HA 0.619 4.947 4.340 -0.019 0.000 0.264 293 L C -1.394 175.520 176.870 0.072 0.000 0.940 293 L CA -0.494 54.392 54.840 0.078 0.000 0.903 293 L CB 1.888 44.000 42.059 0.089 0.000 1.306 293 L HN 0.027 nan 8.230 nan 0.000 0.410 294 A N 4.455 127.320 122.820 0.075 0.000 2.545 294 A HA 0.816 5.124 4.320 -0.019 0.000 0.300 294 A C -0.289 177.331 177.584 0.060 0.000 1.252 294 A CA -0.027 52.040 52.037 0.051 0.000 0.753 294 A CB 1.089 20.099 19.000 0.018 0.000 1.144 294 A HN 0.886 nan 8.150 nan 0.000 0.457 295 A N 3.253 126.117 122.820 0.072 0.000 2.320 295 A HA 0.723 5.031 4.320 -0.019 0.000 0.287 295 A C 0.165 177.685 177.584 -0.107 0.000 1.181 295 A CA -0.343 51.701 52.037 0.012 0.000 0.831 295 A CB 0.325 19.383 19.000 0.097 0.000 1.102 295 A HN 0.661 nan 8.150 nan 0.000 0.513 296 R N 2.491 122.898 120.500 -0.155 0.000 2.628 296 R HA 0.468 4.796 4.340 -0.019 0.000 0.288 296 R C -3.174 173.003 176.300 -0.206 0.000 0.980 296 R CA -2.077 53.936 56.100 -0.145 0.000 0.891 296 R CB 1.760 32.020 30.300 -0.068 0.000 1.188 296 R HN 0.410 nan 8.270 nan 0.000 0.450 297 P HA 0.100 nan 4.420 nan 0.000 0.271 297 P C -0.426 176.819 177.300 -0.092 0.000 1.218 297 P CA -0.412 62.578 63.100 -0.183 0.000 0.780 297 P CB 0.761 32.379 31.700 -0.136 0.000 0.901 298 V N -2.233 117.643 119.914 -0.062 0.000 2.864 298 V HA 0.926 5.035 4.120 -0.019 0.000 0.314 298 V C -0.330 175.887 176.094 0.205 0.000 1.073 298 V CA -1.257 61.085 62.300 0.070 0.000 0.956 298 V CB 1.067 32.904 31.823 0.024 0.000 1.023 298 V HN 0.459 nan 8.190 nan 0.000 0.435 299 K N 1.668 122.235 120.400 0.279 0.000 2.206 299 K HA 0.922 5.230 4.320 -0.019 0.000 0.264 299 K C 0.098 176.928 176.600 0.384 0.000 0.967 299 K CA -0.323 56.124 56.287 0.266 0.000 0.844 299 K CB 1.345 33.935 32.500 0.150 0.000 1.099 299 K HN 2.065 nan 8.250 nan 0.000 0.441 300 A N 1.840 124.849 122.820 0.315 0.000 2.425 300 A HA 0.630 4.939 4.320 -0.019 0.000 0.249 300 A C -0.018 177.512 177.584 -0.089 0.000 1.084 300 A CA -0.343 51.656 52.037 -0.063 0.000 0.781 300 A CB -0.217 18.706 19.000 -0.128 0.000 1.019 300 A HN 0.783 nan 8.150 nan 0.000 0.490 301 I N 2.550 122.988 120.570 -0.219 0.000 2.337 301 I HA 0.203 4.362 4.170 -0.019 0.000 0.285 301 I C -0.301 175.715 176.117 -0.169 0.000 1.041 301 I CA 0.054 61.282 61.300 -0.120 0.000 1.199 301 I CB 1.162 39.105 38.000 -0.094 0.000 1.370 301 I HN 0.536 nan 8.210 nan 0.000 0.470 302 T N 6.480 120.971 114.554 -0.105 0.000 2.821 302 T HA 0.421 4.759 4.350 -0.019 0.000 0.307 302 T C -1.717 172.945 174.700 -0.064 0.000 1.034 302 T CA -0.972 61.074 62.100 -0.090 0.000 0.953 302 T CB 0.921 69.756 68.868 -0.055 0.000 0.968 302 T HN 0.446 nan 8.240 nan 0.000 0.462 303 P HA 0.509 nan 4.420 nan 0.000 0.280 303 P C -3.013 174.201 177.300 -0.144 0.000 1.272 303 P CA -2.032 61.012 63.100 -0.094 0.000 0.819 303 P CB 0.082 31.741 31.700 -0.067 0.000 1.122 304 P HA 0.061 nan 4.420 nan 0.000 0.266 304 P C -0.302 176.829 177.300 -0.282 0.000 1.195 304 P CA 0.459 63.357 63.100 -0.337 0.000 0.768 304 P CB 0.006 31.355 31.700 -0.585 0.000 0.838 305 T N 5.220 119.601 114.554 -0.289 0.000 2.794 305 T HA 0.267 4.606 4.350 -0.019 0.000 0.296 305 T C -2.148 172.410 174.700 -0.238 0.000 0.949 305 T CA -1.100 60.862 62.100 -0.230 0.000 1.101 305 T CB 0.000 68.723 68.868 -0.241 0.000 0.905 305 T HN 0.262 nan 8.240 nan 0.000 0.516 306 P HA 0.217 nan 4.420 nan 0.000 0.269 306 P C -0.507 176.711 177.300 -0.137 0.000 1.215 306 P CA -0.485 62.530 63.100 -0.142 0.000 0.780 306 P CB 0.313 31.954 31.700 -0.098 0.000 0.898 307 A N 2.456 125.209 122.820 -0.111 0.000 2.592 307 A HA 0.019 4.328 4.320 -0.019 0.000 0.250 307 A C 0.153 177.677 177.584 -0.100 0.000 1.017 307 A CA 0.333 52.310 52.037 -0.101 0.000 0.794 307 A CB -0.846 18.108 19.000 -0.075 0.000 0.917 307 A HN 0.372 nan 8.150 nan 0.000 0.515 308 V N 6.177 126.024 119.914 -0.112 0.000 2.368 308 V HA 0.128 4.236 4.120 -0.019 0.000 0.266 308 V C 1.584 177.639 176.094 -0.065 0.000 1.045 308 V CA -0.275 61.969 62.300 -0.092 0.000 0.899 308 V CB 0.688 32.442 31.823 -0.114 0.000 1.006 308 V HN 1.062 nan 8.190 nan 0.000 0.470 309 R N 3.556 124.025 120.500 -0.052 0.000 2.117 309 R HA -0.134 4.195 4.340 -0.019 0.000 0.243 309 R C 1.421 177.709 176.300 -0.020 0.000 1.143 309 R CA 1.593 57.666 56.100 -0.045 0.000 0.968 309 R CB -0.090 30.186 30.300 -0.042 0.000 0.863 309 R HN 0.770 nan 8.270 nan 0.000 0.444 310 A N 1.247 124.085 122.820 0.029 0.000 3.077 310 A HA 0.230 4.539 4.320 -0.019 0.000 0.255 310 A C -0.547 177.147 177.584 0.183 0.000 1.728 310 A CA 0.088 52.203 52.037 0.130 0.000 1.383 310 A CB 0.077 19.172 19.000 0.158 0.000 1.097 310 A HN 0.062 nan 8.150 nan 0.000 0.634 311 S N 0.239 116.004 115.700 0.108 0.000 2.599 311 S HA 0.568 5.026 4.470 -0.019 0.000 0.287 311 S C -0.991 173.676 174.600 0.111 0.000 1.105 311 S CA -0.589 57.687 58.200 0.128 0.000 0.899 311 S CB 1.286 64.476 63.200 -0.016 0.000 1.100 311 S HN 0.678 nan 8.310 nan 0.000 0.482 312 W N 3.638 124.947 121.300 0.015 0.000 2.291 312 W HA 0.580 5.228 4.660 -0.020 0.000 0.312 312 W C -1.923 174.445 176.519 -0.251 0.000 1.061 312 W CA -0.558 56.739 57.345 -0.081 0.000 1.296 312 W CB 0.564 30.095 29.460 0.119 0.000 1.223 312 W HN 0.333 nan 8.180 nan 0.000 0.421 313 V N 7.543 127.009 119.914 -0.746 0.000 2.435 313 V HA 0.446 4.554 4.120 -0.019 0.000 0.290 313 V C -0.038 175.629 176.094 -0.712 0.000 1.030 313 V CA -0.301 61.516 62.300 -0.806 0.000 0.881 313 V CB 1.321 32.150 31.823 -1.656 0.000 0.983 313 V HN 0.681 nan 8.190 nan 0.000 0.445 314 H N 2.389 121.351 119.070 -0.180 0.000 2.948 314 H HA 0.894 5.439 4.556 -0.019 0.000 0.315 314 H C -1.308 174.240 175.328 0.367 0.000 1.360 314 H CA -1.290 54.770 56.048 0.019 0.000 1.125 314 H CB 2.171 31.958 29.762 0.041 0.000 1.844 314 H HN 0.437 nan 8.280 nan 0.000 0.529 315 K N 1.182 121.636 120.400 0.091 0.000 2.570 315 K HA 0.265 4.573 4.320 -0.019 0.000 0.256 315 K C -1.403 175.247 176.600 0.083 0.000 0.939 315 K CA -0.047 56.252 56.287 0.021 0.000 0.833 315 K CB 2.072 34.576 32.500 0.006 0.000 1.318 315 K HN 0.927 nan 8.250 nan 0.000 0.433 316 T N -0.073 114.569 114.554 0.146 0.000 2.934 316 T HA 0.884 5.222 4.350 -0.019 0.000 0.283 316 T C 0.283 175.080 174.700 0.163 0.000 1.005 316 T CA -0.528 61.731 62.100 0.267 0.000 1.041 316 T CB 1.671 70.630 68.868 0.152 0.000 1.042 316 T HN 0.627 nan 8.240 nan 0.000 0.505 317 G N -0.610 108.294 108.800 0.173 0.000 2.733 317 G HA2 0.759 4.707 3.960 -0.019 0.000 0.297 317 G HA3 0.759 4.707 3.960 -0.019 0.000 0.297 317 G C -1.517 173.478 174.900 0.157 0.000 1.422 317 G CA -0.578 44.623 45.100 0.168 0.000 0.942 317 G HN 1.153 nan 8.290 nan 0.000 0.510 318 A N 0.366 123.279 122.820 0.155 0.000 2.594 318 A HA 0.983 5.292 4.320 -0.019 0.000 0.295 318 A C -0.075 177.602 177.584 0.155 0.000 1.071 318 A CA 0.082 52.215 52.037 0.161 0.000 0.685 318 A CB 1.668 20.728 19.000 0.100 0.000 1.285 318 A HN 1.907 nan 8.150 nan 0.000 0.405 319 T N -2.210 112.472 114.554 0.212 0.000 2.831 319 T HA 0.629 4.967 4.350 -0.019 0.000 0.287 319 T C 1.264 176.077 174.700 0.188 0.000 1.070 319 T CA 0.145 62.351 62.100 0.177 0.000 1.010 319 T CB 1.063 70.092 68.868 0.268 0.000 1.264 319 T HN 1.616 nan 8.240 nan 0.000 0.532 320 G N -0.424 108.468 108.800 0.153 0.000 2.450 320 G HA2 0.158 4.106 3.960 -0.019 0.000 0.220 320 G HA3 0.158 4.106 3.960 -0.019 0.000 0.220 320 G C 1.140 176.129 174.900 0.149 0.000 1.130 320 G CA 0.614 45.790 45.100 0.126 0.000 0.760 320 G HN 1.174 nan 8.290 nan 0.000 0.557 321 G N -1.373 107.561 108.800 0.223 0.000 3.192 321 G HA2 0.479 4.427 3.960 -0.019 0.000 0.239 321 G HA3 0.479 4.427 3.960 -0.019 0.000 0.239 321 G C -0.349 174.533 174.900 -0.030 0.000 1.084 321 G CA -0.446 44.700 45.100 0.076 0.000 0.784 321 G HN 0.194 nan 8.290 nan 0.000 0.540 322 F N -0.583 119.497 119.950 0.216 0.000 2.603 322 F HA 0.725 5.240 4.527 -0.020 0.000 0.317 322 F C 0.318 176.253 175.800 0.226 0.000 1.066 322 F CA -1.125 57.041 58.000 0.276 0.000 0.941 322 F CB 2.375 41.564 39.000 0.315 0.000 1.291 322 F HN 0.010 nan 8.300 nan 0.000 0.472 323 G N 0.556 109.636 108.800 0.465 0.000 2.732 323 G HA2 0.566 4.515 3.960 -0.019 0.000 0.295 323 G HA3 0.566 4.515 3.960 -0.019 0.000 0.295 323 G C -1.585 173.483 174.900 0.281 0.000 1.456 323 G CA -0.717 44.538 45.100 0.259 0.000 1.050 323 G HN 0.756 nan 8.290 nan 0.000 0.525 324 S N 0.757 116.594 115.700 0.229 0.000 2.632 324 S HA 0.867 5.325 4.470 -0.019 0.000 0.289 324 S C -1.488 173.299 174.600 0.311 0.000 1.115 324 S CA -1.021 57.329 58.200 0.251 0.000 0.889 324 S CB 2.490 65.828 63.200 0.230 0.000 1.116 324 S HN 1.124 nan 8.310 nan 0.000 0.486 325 Y N -0.085 120.309 120.300 0.157 0.000 2.480 325 Y HA 0.605 5.143 4.550 -0.020 0.000 0.329 325 Y C -1.995 174.037 175.900 0.220 0.000 1.127 325 Y CA -0.826 57.380 58.100 0.176 0.000 1.037 325 Y CB 1.540 40.106 38.460 0.177 0.000 1.320 325 Y HN 0.781 nan 8.280 nan 0.000 0.446 326 V N 4.464 124.153 119.914 -0.375 0.000 2.638 326 V HA 0.977 5.086 4.120 -0.019 0.000 0.306 326 V C -0.886 174.951 176.094 -0.429 0.000 1.052 326 V CA -0.276 61.924 62.300 -0.167 0.000 0.885 326 V CB 1.562 33.526 31.823 0.235 0.000 0.999 326 V HN 1.002 nan 8.190 nan 0.000 0.424 327 A N 4.646 127.258 122.820 -0.347 0.000 2.520 327 A HA 1.023 5.332 4.320 -0.019 0.000 0.298 327 A C -1.308 175.987 177.584 -0.481 0.000 1.051 327 A CA -0.497 51.183 52.037 -0.594 0.000 0.690 327 A CB 1.742 20.244 19.000 -0.831 0.000 1.281 327 A HN 1.365 nan 8.150 nan 0.000 0.402 328 F N -0.653 118.850 119.950 -0.745 0.000 2.645 328 F HA 0.850 5.365 4.527 -0.020 0.000 0.310 328 F C -1.258 174.178 175.800 -0.605 0.000 1.102 328 F CA -1.318 56.318 58.000 -0.606 0.000 0.952 328 F CB 1.388 40.096 39.000 -0.486 0.000 1.326 328 F HN 0.305 nan 8.300 nan 0.000 0.456 329 I N 2.310 122.698 120.570 -0.303 0.000 2.495 329 I HA 0.307 4.465 4.170 -0.019 0.000 0.277 329 I C -2.139 173.856 176.117 -0.203 0.000 1.045 329 I CA -1.862 59.213 61.300 -0.374 0.000 1.135 329 I CB 1.883 39.496 38.000 -0.645 0.000 1.241 329 I HN 0.383 nan 8.210 nan 0.000 0.469 330 P HA -0.233 nan 4.420 nan 0.000 0.216 330 P C 1.375 178.607 177.300 -0.113 0.000 1.153 330 P CA 1.258 64.314 63.100 -0.074 0.000 0.858 330 P CB 0.287 31.959 31.700 -0.047 0.000 0.789 331 E N -0.346 119.785 120.200 -0.116 0.000 2.333 331 E HA -0.181 4.157 4.350 -0.019 0.000 0.198 331 E C 1.011 177.542 176.600 -0.115 0.000 1.007 331 E CA 0.895 57.242 56.400 -0.089 0.000 0.845 331 E CB -0.072 29.604 29.700 -0.039 0.000 0.766 331 E HN 0.066 nan 8.360 nan 0.000 0.507 332 K N 0.292 120.586 120.400 -0.177 0.000 2.374 332 K HA 0.054 4.362 4.320 -0.019 0.000 0.202 332 K C -0.187 176.301 176.600 -0.187 0.000 1.040 332 K CA 0.068 56.246 56.287 -0.182 0.000 1.085 332 K CB 0.935 33.289 32.500 -0.243 0.000 0.873 332 K HN 0.023 nan 8.250 nan 0.000 0.539 333 E N 0.531 120.627 120.200 -0.173 0.000 2.440 333 E HA -0.234 4.105 4.350 -0.019 0.000 0.246 333 E C -0.465 176.033 176.600 -0.170 0.000 1.165 333 E CA 0.483 56.780 56.400 -0.172 0.000 0.726 333 E CB -1.909 27.686 29.700 -0.175 0.000 1.271 333 E HN 0.138 nan 8.360 nan 0.000 0.397 334 L N -0.566 120.558 121.223 -0.165 0.000 2.362 334 L HA 0.802 5.131 4.340 -0.019 0.000 0.271 334 L C 0.390 177.191 176.870 -0.114 0.000 1.002 334 L CA 0.315 55.081 54.840 -0.124 0.000 0.818 334 L CB 2.052 44.019 42.059 -0.153 0.000 1.298 334 L HN 0.123 nan 8.230 nan 0.000 0.420 335 G N 4.017 112.782 108.800 -0.059 0.000 2.623 335 G HA2 0.614 4.563 3.960 -0.019 0.000 0.290 335 G HA3 0.614 4.563 3.960 -0.019 0.000 0.290 335 G C -2.215 172.686 174.900 0.001 0.000 1.437 335 G CA -0.433 44.635 45.100 -0.054 0.000 0.798 335 G HN 0.775 nan 8.290 nan 0.000 0.488 336 I N -0.276 120.299 120.570 0.009 0.000 2.841 336 I HA 0.648 4.806 4.170 -0.019 0.000 0.298 336 I C -1.397 174.785 176.117 0.109 0.000 1.304 336 I CA -0.986 60.364 61.300 0.083 0.000 1.019 336 I CB 2.342 40.409 38.000 0.112 0.000 1.282 336 I HN 0.398 nan 8.210 nan 0.000 0.432 337 V N 7.120 127.134 119.914 0.167 0.000 2.531 337 V HA 0.522 4.631 4.120 -0.019 0.000 0.301 337 V C -0.504 175.719 176.094 0.214 0.000 1.034 337 V CA -0.435 61.977 62.300 0.187 0.000 0.865 337 V CB 1.814 33.757 31.823 0.200 0.000 0.995 337 V HN 0.633 nan 8.190 nan 0.000 0.424 338 M N 6.147 125.887 119.600 0.233 0.000 2.134 338 M HA 0.607 5.076 4.480 -0.019 0.000 0.310 338 M C -1.308 175.089 176.300 0.163 0.000 0.966 338 M CA -0.155 55.283 55.300 0.229 0.000 0.922 338 M CB 1.793 34.581 32.600 0.314 0.000 1.537 338 M HN 0.399 nan 8.290 nan 0.000 0.424 339 L N 2.920 124.138 121.223 -0.008 0.000 2.341 339 L HA 0.998 5.327 4.340 -0.019 0.000 0.278 339 L C -0.426 176.284 176.870 -0.266 0.000 1.005 339 L CA -0.704 53.982 54.840 -0.257 0.000 0.818 339 L CB 1.843 43.405 42.059 -0.828 0.000 1.259 339 L HN 0.797 nan 8.230 nan 0.000 0.418 340 A N 1.916 124.840 122.820 0.172 0.000 2.515 340 A HA 0.583 4.891 4.320 -0.019 0.000 0.298 340 A C -0.662 177.314 177.584 0.653 0.000 1.059 340 A CA -0.756 51.541 52.037 0.433 0.000 0.698 340 A CB 1.414 20.661 19.000 0.411 0.000 1.289 340 A HN 0.746 nan 8.150 nan 0.000 0.404 341 N N 1.131 120.150 118.700 0.531 0.000 2.758 341 N HA 0.212 4.941 4.740 -0.019 0.000 0.293 341 N C -0.517 175.019 175.510 0.043 0.000 1.273 341 N CA -0.133 52.948 53.050 0.053 0.000 1.022 341 N CB 0.292 38.744 38.487 -0.058 0.000 1.334 341 N HN 0.611 nan 8.380 nan 0.000 0.519 342 K N 0.169 120.685 120.400 0.193 0.000 2.543 342 K HA 0.227 4.536 4.320 -0.019 0.000 0.255 342 K C -1.670 175.122 176.600 0.319 0.000 0.934 342 K CA -0.679 55.736 56.287 0.213 0.000 0.810 342 K CB 1.248 33.871 32.500 0.206 0.000 1.315 342 K HN -0.005 nan 8.250 nan 0.000 0.433 343 N N 3.999 122.839 118.700 0.233 0.000 2.555 343 N HA 0.128 4.856 4.740 -0.019 0.000 0.244 343 N C -1.409 174.203 175.510 0.170 0.000 1.114 343 N CA -0.176 52.982 53.050 0.181 0.000 0.963 343 N CB -0.111 38.458 38.487 0.137 0.000 1.276 343 N HN 0.466 nan 8.380 nan 0.000 0.510 344 Y N 1.233 121.582 120.300 0.081 0.000 2.488 344 Y HA 0.756 5.293 4.550 -0.020 0.000 0.325 344 Y C -2.379 173.544 175.900 0.038 0.000 1.204 344 Y CA -3.120 55.011 58.100 0.051 0.000 1.229 344 Y CB -0.290 38.196 38.460 0.043 0.000 1.274 344 Y HN 0.264 nan 8.280 nan 0.000 0.493 345 P HA -0.052 nan 4.420 nan 0.000 0.261 345 P C 0.018 177.213 177.300 -0.175 0.000 1.165 345 P CA 0.487 63.554 63.100 -0.054 0.000 0.759 345 P CB 0.639 32.358 31.700 0.032 0.000 0.772 346 N N 4.640 123.240 118.700 -0.167 0.000 2.104 346 N HA -0.126 4.603 4.740 -0.019 0.000 0.190 346 N C -0.837 174.579 175.510 -0.156 0.000 1.024 346 N CA 1.730 54.666 53.050 -0.190 0.000 0.853 346 N CB -1.722 36.687 38.487 -0.129 0.000 1.008 346 N HN 0.449 nan 8.380 nan 0.000 0.424 347 P HA -0.062 nan 4.420 nan 0.000 0.216 347 P C 1.042 178.320 177.300 -0.036 0.000 1.150 347 P CA 1.461 64.523 63.100 -0.062 0.000 0.837 347 P CB -0.037 31.639 31.700 -0.040 0.000 0.786 348 A N -0.090 122.736 122.820 0.011 0.000 1.930 348 A HA -0.203 4.106 4.320 -0.019 0.000 0.217 348 A C 2.184 179.843 177.584 0.125 0.000 1.175 348 A CA 1.377 53.474 52.037 0.100 0.000 0.627 348 A CB -0.898 18.238 19.000 0.225 0.000 0.815 348 A HN 0.111 nan 8.150 nan 0.000 0.443 349 R N -0.589 119.926 120.500 0.024 0.000 2.066 349 R HA -0.059 4.270 4.340 -0.019 0.000 0.232 349 R C 1.971 178.170 176.300 -0.170 0.000 1.131 349 R CA 1.489 57.566 56.100 -0.040 0.000 0.955 349 R CB -0.706 29.423 30.300 -0.285 0.000 0.851 349 R HN 0.362 nan 8.270 nan 0.000 0.432 350 V N 1.725 121.457 119.914 -0.302 0.000 2.427 350 V HA -0.223 3.885 4.120 -0.019 0.000 0.248 350 V C 2.063 178.228 176.094 0.118 0.000 1.051 350 V CA 1.828 64.041 62.300 -0.145 0.000 1.048 350 V CB -0.527 31.242 31.823 -0.091 0.000 0.666 350 V HN 0.300 nan 8.190 nan 0.000 0.456 351 D N 0.482 120.922 120.400 0.068 0.000 2.123 351 D HA -0.160 4.468 4.640 -0.019 0.000 0.196 351 D C 2.188 178.617 176.300 0.216 0.000 0.992 351 D CA 1.737 55.810 54.000 0.122 0.000 0.833 351 D CB 0.073 40.907 40.800 0.058 0.000 0.954 351 D HN 0.398 nan 8.370 nan 0.000 0.455 352 A N 0.822 123.746 122.820 0.173 0.000 1.898 352 A HA 0.011 4.319 4.320 -0.019 0.000 0.216 352 A C 2.406 180.135 177.584 0.243 0.000 1.181 352 A CA 2.295 54.435 52.037 0.171 0.000 0.620 352 A CB -0.829 18.243 19.000 0.121 0.000 0.819 352 A HN 0.292 nan 8.150 nan 0.000 0.442 353 A N -1.602 121.424 122.820 0.342 0.000 1.902 353 A HA -0.183 4.125 4.320 -0.019 0.000 0.217 353 A C 2.008 179.909 177.584 0.528 0.000 1.181 353 A CA 1.590 53.910 52.037 0.473 0.000 0.623 353 A CB -0.922 18.537 19.000 0.765 0.000 0.818 353 A HN 0.824 nan 8.150 nan 0.000 0.443 354 W N 0.339 121.881 121.300 0.403 0.000 2.355 354 W HA -0.191 4.457 4.660 -0.020 0.000 0.309 354 W C 2.352 179.004 176.519 0.221 0.000 1.206 354 W CA 2.110 59.641 57.345 0.309 0.000 1.284 354 W CB -0.247 29.246 29.460 0.055 0.000 1.145 354 W HN 0.388 nan 8.180 nan 0.000 0.502 355 Q N 0.498 120.513 119.800 0.359 0.000 2.077 355 Q HA -0.221 4.107 4.340 -0.019 0.000 0.206 355 Q C 2.041 178.042 176.000 0.001 0.000 0.989 355 Q CA 2.674 58.583 55.803 0.178 0.000 0.853 355 Q CB -0.778 28.083 28.738 0.204 0.000 0.907 355 Q HN 0.477 nan 8.270 nan 0.000 0.418 356 I N -0.646 119.954 120.570 0.051 0.000 2.163 356 I HA -0.263 3.896 4.170 -0.019 0.000 0.240 356 I C 2.008 178.112 176.117 -0.022 0.000 1.081 356 I CA 0.897 62.202 61.300 0.008 0.000 1.353 356 I CB -0.238 37.783 38.000 0.035 0.000 1.054 356 I HN 0.195 nan 8.210 nan 0.000 0.407 357 L N 0.282 121.509 121.223 0.007 0.000 2.093 357 L HA -0.190 4.138 4.340 -0.019 0.000 0.208 357 L C 2.298 179.101 176.870 -0.113 0.000 1.085 357 L CA 1.339 56.167 54.840 -0.019 0.000 0.755 357 L CB -0.790 41.301 42.059 0.053 0.000 0.904 357 L HN 0.336 nan 8.230 nan 0.000 0.435 358 N N 0.668 119.172 118.700 -0.328 0.000 2.166 358 N HA -0.177 4.551 4.740 -0.019 0.000 0.186 358 N C 1.780 177.175 175.510 -0.191 0.000 1.019 358 N CA 1.511 54.307 53.050 -0.422 0.000 0.856 358 N CB -0.005 37.767 38.487 -1.191 0.000 0.993 358 N HN 0.272 nan 8.380 nan 0.000 0.426 359 A N 0.027 122.753 122.820 -0.157 0.000 1.969 359 A HA 0.008 4.316 4.320 -0.019 0.000 0.218 359 A C 1.959 179.528 177.584 -0.025 0.000 1.169 359 A CA 0.922 52.916 52.037 -0.070 0.000 0.635 359 A CB -0.479 18.486 19.000 -0.058 0.000 0.810 359 A HN 0.381 nan 8.150 nan 0.000 0.445 360 L N -0.386 120.832 121.223 -0.007 0.000 2.592 360 L HA 0.072 4.401 4.340 -0.019 0.000 0.227 360 L C 1.428 178.369 176.870 0.119 0.000 1.127 360 L CA -0.191 54.694 54.840 0.076 0.000 0.884 360 L CB -0.177 41.952 42.059 0.116 0.000 1.065 360 L HN 0.548 nan 8.230 nan 0.000 0.457 361 Q N 0.000 119.834 119.800 0.056 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.019 0.000 0.214 361 Q CA 0.000 55.841 55.803 0.064 0.000 1.022 361 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481