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 1l0d_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG DVSKTFTGVL 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 XXXXXXXIAL 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 0.000 177.502 177.584 -0.137 0.000 1.274 4 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 4 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 5 P HA 0.212 nan 4.420 nan 0.000 0.266 5 P C 0.724 177.938 177.300 -0.144 0.000 1.195 5 P CA 0.013 62.994 63.100 -0.200 0.000 0.768 5 P CB 0.577 32.092 31.700 -0.309 0.000 0.838 6 Q N 1.712 121.464 119.800 -0.080 0.000 2.181 6 Q HA -0.288 4.039 4.340 -0.020 0.000 0.205 6 Q C 1.940 177.907 176.000 -0.055 0.000 0.980 6 Q CA 1.538 57.317 55.803 -0.040 0.000 0.862 6 Q CB -0.027 28.697 28.738 -0.023 0.000 0.905 6 Q HN 0.532 nan 8.270 nan 0.000 0.429 7 Q N 0.102 119.839 119.800 -0.104 0.000 2.084 7 Q HA -0.190 4.138 4.340 -0.020 0.000 0.202 7 Q C 1.916 177.831 176.000 -0.140 0.000 0.978 7 Q CA 1.604 57.338 55.803 -0.116 0.000 0.844 7 Q CB -0.098 28.549 28.738 -0.152 0.000 0.898 7 Q HN 0.526 nan 8.270 nan 0.000 0.426 8 I N 0.738 121.180 120.570 -0.214 0.000 2.233 8 I HA -0.231 3.927 4.170 -0.020 0.000 0.243 8 I C 2.295 178.376 176.117 -0.060 0.000 1.093 8 I CA 1.206 62.388 61.300 -0.197 0.000 1.380 8 I CB -0.470 37.337 38.000 -0.321 0.000 1.067 8 I HN 0.347 nan 8.210 nan 0.000 0.413 9 N N 1.266 120.004 118.700 0.063 0.000 2.036 9 N HA -0.246 4.482 4.740 -0.020 0.000 0.195 9 N C 1.482 177.099 175.510 0.178 0.000 1.037 9 N CA 2.066 55.266 53.050 0.249 0.000 0.855 9 N CB -0.010 38.620 38.487 0.239 0.000 1.033 9 N HN 0.188 nan 8.380 nan 0.000 0.423 10 D N -0.125 120.323 120.400 0.079 0.000 2.097 10 D HA -0.122 4.506 4.640 -0.020 0.000 0.197 10 D C 1.887 178.206 176.300 0.032 0.000 0.984 10 D CA 0.673 54.714 54.000 0.069 0.000 0.826 10 D CB -0.393 40.424 40.800 0.029 0.000 0.973 10 D HN 0.366 nan 8.370 nan 0.000 0.460 11 I N 0.396 120.949 120.570 -0.028 0.000 2.394 11 I HA -0.184 3.974 4.170 -0.020 0.000 0.251 11 I C 2.055 178.126 176.117 -0.076 0.000 1.136 11 I CA 0.789 62.064 61.300 -0.041 0.000 1.425 11 I CB 0.040 38.007 38.000 -0.056 0.000 1.079 11 I HN -0.198 nan 8.210 nan 0.000 0.425 12 V N 0.243 120.047 119.914 -0.183 0.000 2.270 12 V HA -0.321 3.787 4.120 -0.020 0.000 0.245 12 V C 2.356 178.332 176.094 -0.197 0.000 1.043 12 V CA 2.380 64.485 62.300 -0.325 0.000 1.014 12 V CB -1.012 30.268 31.823 -0.904 0.000 0.645 12 V HN 0.478 nan 8.190 nan 0.000 0.447 13 H N -0.215 118.840 119.070 -0.025 0.000 2.389 13 H HA -0.058 4.486 4.556 -0.021 0.000 0.299 13 H C 2.487 177.854 175.328 0.064 0.000 1.081 13 H CA 1.483 57.613 56.048 0.136 0.000 1.345 13 H CB -0.032 29.832 29.762 0.170 0.000 1.393 13 H HN 0.265 nan 8.280 nan 0.000 0.520 14 R N -0.576 120.004 120.500 0.133 0.000 2.235 14 R HA -0.037 4.291 4.340 -0.020 0.000 0.213 14 R C 1.529 177.845 176.300 0.027 0.000 1.059 14 R CA 1.497 57.641 56.100 0.073 0.000 0.997 14 R CB 0.179 30.512 30.300 0.054 0.000 0.884 14 R HN 0.281 nan 8.270 nan 0.000 0.462 15 T N 0.428 114.981 114.554 -0.003 0.000 2.983 15 T HA 0.104 4.442 4.350 -0.020 0.000 0.250 15 T C 1.673 176.322 174.700 -0.086 0.000 1.037 15 T CA 0.398 62.483 62.100 -0.024 0.000 1.142 15 T CB 0.219 69.079 68.868 -0.013 0.000 0.876 15 T HN -0.004 nan 8.240 nan 0.000 0.455 16 I N 1.876 122.349 120.570 -0.162 0.000 2.406 16 I HA -0.037 4.120 4.170 -0.020 0.000 0.249 16 I C 2.537 178.409 176.117 -0.409 0.000 1.122 16 I CA 1.155 62.236 61.300 -0.365 0.000 1.431 16 I CB -1.732 35.855 38.000 -0.690 0.000 1.087 16 I HN 0.223 nan 8.210 nan 0.000 0.424 17 T N 2.332 116.754 114.554 -0.220 0.000 2.684 17 T HA -0.106 4.232 4.350 -0.020 0.000 0.267 17 T C -0.208 174.417 174.700 -0.126 0.000 1.036 17 T CA 1.821 63.839 62.100 -0.137 0.000 1.148 17 T CB -1.244 67.663 68.868 0.065 0.000 0.863 17 T HN 0.224 nan 8.240 nan 0.000 0.436 18 P HA 0.019 nan 4.420 nan 0.000 0.217 18 P C 1.598 178.838 177.300 -0.100 0.000 1.150 18 P CA 0.458 63.519 63.100 -0.065 0.000 0.832 18 P CB -0.124 31.556 31.700 -0.032 0.000 0.787 19 L N -0.608 120.529 121.223 -0.143 0.000 2.017 19 L HA -0.139 4.188 4.340 -0.020 0.000 0.208 19 L C 2.150 178.877 176.870 -0.239 0.000 1.073 19 L CA 1.801 56.537 54.840 -0.173 0.000 0.745 19 L CB -1.114 40.829 42.059 -0.193 0.000 0.894 19 L HN -0.135 nan 8.230 nan 0.000 0.432 20 I N -0.167 120.230 120.570 -0.288 0.000 2.264 20 I HA -0.286 3.872 4.170 -0.020 0.000 0.248 20 I C 2.887 178.908 176.117 -0.160 0.000 1.111 20 I CA 1.548 62.688 61.300 -0.267 0.000 1.382 20 I CB -0.827 36.987 38.000 -0.309 0.000 1.060 20 I HN 0.502 nan 8.210 nan 0.000 0.418 21 E N 0.571 120.700 120.200 -0.118 0.000 2.047 21 E HA -0.259 4.079 4.350 -0.020 0.000 0.191 21 E C 2.237 178.800 176.600 -0.061 0.000 0.987 21 E CA 1.751 58.111 56.400 -0.067 0.000 0.799 21 E CB -1.232 28.442 29.700 -0.043 0.000 0.752 21 E HN 0.627 nan 8.360 nan 0.000 0.449 22 Q N -0.103 119.657 119.800 -0.067 0.000 2.119 22 Q HA -0.110 4.218 4.340 -0.020 0.000 0.201 22 Q C 2.155 178.127 176.000 -0.046 0.000 0.972 22 Q CA 1.592 57.368 55.803 -0.045 0.000 0.847 22 Q CB -0.271 28.446 28.738 -0.035 0.000 0.903 22 Q HN 0.594 nan 8.270 nan 0.000 0.433 23 Q N -1.368 118.379 119.800 -0.089 0.000 2.319 23 Q HA 0.193 4.521 4.340 -0.020 0.000 0.202 23 Q C 0.773 176.729 176.000 -0.074 0.000 0.896 23 Q CA 0.966 56.720 55.803 -0.082 0.000 0.942 23 Q CB 0.278 28.897 28.738 -0.197 0.000 1.083 23 Q HN 0.860 nan 8.270 nan 0.000 0.510 24 K N 1.012 121.367 120.400 -0.075 0.000 3.156 24 K HA -0.197 4.111 4.320 -0.020 0.000 0.266 24 K C 0.043 176.608 176.600 -0.059 0.000 0.966 24 K CA 0.947 57.201 56.287 -0.055 0.000 0.719 24 K CB -2.909 29.572 32.500 -0.031 0.000 1.333 24 K HN 0.397 nan 8.250 nan 0.000 0.468 25 I N -0.034 120.476 120.570 -0.100 0.000 2.471 25 I HA 0.106 4.264 4.170 -0.020 0.000 0.286 25 I C -0.876 175.236 176.117 -0.008 0.000 1.079 25 I CA -2.085 59.169 61.300 -0.076 0.000 1.398 25 I CB 1.646 39.535 38.000 -0.186 0.000 1.403 25 I HN 0.183 nan 8.210 nan 0.000 0.530 26 P HA 0.003 nan 4.420 nan 0.000 0.217 26 P C 0.295 177.698 177.300 0.171 0.000 1.151 26 P CA 0.452 63.571 63.100 0.032 0.000 0.828 26 P CB 0.319 31.939 31.700 -0.133 0.000 0.788 27 G N -1.301 107.637 108.800 0.229 0.000 2.733 27 G HA2 0.669 4.616 3.960 -0.020 0.000 0.297 27 G HA3 0.669 4.616 3.960 -0.020 0.000 0.297 27 G C -1.929 173.221 174.900 0.418 0.000 1.422 27 G CA -0.339 44.960 45.100 0.332 0.000 0.942 27 G HN 0.020 nan 8.290 nan 0.000 0.510 28 M N 1.196 121.073 119.600 0.462 0.000 2.465 28 M HA 0.747 5.214 4.480 -0.020 0.000 0.284 28 M C -1.376 175.240 176.300 0.525 0.000 1.212 28 M CA -0.561 54.977 55.300 0.397 0.000 0.910 28 M CB 2.327 35.026 32.600 0.165 0.000 1.725 28 M HN 1.047 nan 8.290 nan 0.000 0.477 29 A N 3.081 126.069 122.820 0.280 0.000 2.414 29 A HA 0.890 5.198 4.320 -0.020 0.000 0.306 29 A C -1.765 176.009 177.584 0.317 0.000 1.054 29 A CA -0.628 51.613 52.037 0.340 0.000 0.724 29 A CB 1.839 20.982 19.000 0.239 0.000 1.267 29 A HN 0.633 nan 8.150 nan 0.000 0.418 30 V N 0.613 120.814 119.914 0.479 0.000 2.789 30 V HA 0.817 4.925 4.120 -0.020 0.000 0.311 30 V C 0.038 176.418 176.094 0.478 0.000 1.073 30 V CA -0.209 62.352 62.300 0.435 0.000 0.921 30 V CB 1.929 34.038 31.823 0.477 0.000 1.009 30 V HN 1.475 nan 8.190 nan 0.000 0.426 31 A N 3.594 126.635 122.820 0.368 0.000 2.356 31 A HA 0.887 5.195 4.320 -0.020 0.000 0.310 31 A C -1.183 176.536 177.584 0.225 0.000 1.075 31 A CA -0.551 51.664 52.037 0.297 0.000 0.746 31 A CB 1.802 20.963 19.000 0.269 0.000 1.221 31 A HN 0.660 nan 8.150 nan 0.000 0.443 32 V N 3.710 123.762 119.914 0.230 0.000 2.417 32 V HA 0.388 4.496 4.120 -0.020 0.000 0.291 32 V C -0.330 175.868 176.094 0.173 0.000 1.024 32 V CA -0.255 62.170 62.300 0.208 0.000 0.861 32 V CB 1.524 33.498 31.823 0.252 0.000 0.985 32 V HN 0.760 nan 8.190 nan 0.000 0.436 33 I N 5.431 126.068 120.570 0.112 0.000 2.312 33 I HA 0.386 4.544 4.170 -0.020 0.000 0.290 33 I C -1.089 175.126 176.117 0.163 0.000 1.008 33 I CA -0.462 60.878 61.300 0.067 0.000 1.226 33 I CB 0.863 38.840 38.000 -0.038 0.000 1.371 33 I HN 0.637 nan 8.210 nan 0.000 0.468 34 Y N 6.006 126.367 120.300 0.102 0.000 2.338 34 Y HA 0.235 4.773 4.550 -0.021 0.000 0.333 34 Y C 0.266 176.212 175.900 0.077 0.000 0.968 34 Y CA -0.549 57.609 58.100 0.097 0.000 1.123 34 Y CB 1.119 39.670 38.460 0.152 0.000 1.165 34 Y HN 0.616 nan 8.280 nan 0.000 0.452 35 Q N 4.538 124.064 119.800 -0.457 0.000 2.457 35 Q HA -0.285 4.043 4.340 -0.020 0.000 0.283 35 Q C 1.097 177.006 176.000 -0.152 0.000 1.234 35 Q CA 1.177 56.767 55.803 -0.356 0.000 0.877 35 Q CB -1.681 26.812 28.738 -0.409 0.000 1.250 35 Q HN 1.380 nan 8.270 nan 0.000 0.481 36 G N -2.527 106.199 108.800 -0.124 0.000 2.234 36 G HA2 -0.382 3.565 3.960 -0.020 0.000 0.260 36 G HA3 -0.382 3.565 3.960 -0.020 0.000 0.260 36 G C 0.190 175.034 174.900 -0.092 0.000 0.987 36 G CA 0.836 45.872 45.100 -0.105 0.000 0.625 36 G HN 0.818 nan 8.290 nan 0.000 0.532 37 K N 1.533 121.894 120.400 -0.065 0.000 2.138 37 K HA 0.850 5.158 4.320 -0.020 0.000 0.263 37 K C -2.528 173.865 176.600 -0.346 0.000 0.965 37 K CA -1.333 54.845 56.287 -0.182 0.000 0.868 37 K CB 1.601 33.999 32.500 -0.169 0.000 1.083 37 K HN 0.301 nan 8.250 nan 0.000 0.443 38 P HA 0.455 nan 4.420 nan 0.000 0.292 38 P C -1.453 175.172 177.300 -1.125 0.000 1.283 38 P CA -0.405 62.310 63.100 -0.641 0.000 0.835 38 P CB 0.557 31.943 31.700 -0.524 0.000 1.017 39 Y N 1.196 121.187 120.300 -0.514 0.000 2.361 39 Y HA 0.430 4.968 4.550 -0.021 0.000 0.337 39 Y C -0.010 175.523 175.900 -0.611 0.000 0.965 39 Y CA -0.489 57.320 58.100 -0.485 0.000 1.091 39 Y CB 1.750 40.126 38.460 -0.140 0.000 1.182 39 Y HN 0.294 nan 8.280 nan 0.000 0.450 40 Y N 2.538 122.679 120.300 -0.266 0.000 2.420 40 Y HA 0.716 5.254 4.550 -0.020 0.000 0.334 40 Y C -0.923 174.555 175.900 -0.703 0.000 1.094 40 Y CA -1.211 56.736 58.100 -0.255 0.000 1.126 40 Y CB 1.572 39.946 38.460 -0.143 0.000 1.217 40 Y HN 0.397 nan 8.280 nan 0.000 0.462 41 F N 0.193 120.204 119.950 0.101 0.000 2.581 41 F HA 0.582 5.097 4.527 -0.021 0.000 0.311 41 F C -0.391 175.212 175.800 -0.328 0.000 1.113 41 F CA -0.906 56.942 58.000 -0.253 0.000 0.935 41 F CB 2.470 41.237 39.000 -0.387 0.000 1.232 41 F HN 0.400 nan 8.300 nan 0.000 0.445 42 T N -1.331 112.983 114.554 -0.399 0.000 2.903 42 T HA 0.680 5.018 4.350 -0.020 0.000 0.299 42 T C -1.605 172.931 174.700 -0.273 0.000 1.093 42 T CA -0.731 61.300 62.100 -0.114 0.000 1.002 42 T CB 1.950 70.846 68.868 0.047 0.000 1.127 42 T HN 0.613 nan 8.240 nan 0.000 0.488 43 W N 0.346 121.733 121.300 0.145 0.000 3.127 43 W HA 0.502 5.149 4.660 -0.022 0.000 0.330 43 W C 0.791 177.343 176.519 0.056 0.000 1.187 43 W CA -0.212 57.193 57.345 0.100 0.000 1.198 43 W CB 1.728 31.255 29.460 0.110 0.000 1.408 43 W HN 1.398 nan 8.180 nan 0.000 0.529 44 G N 1.371 110.289 108.800 0.197 0.000 2.552 44 G HA2 -0.310 3.638 3.960 -0.020 0.000 0.265 44 G HA3 -0.310 3.638 3.960 -0.020 0.000 0.265 44 G C -1.660 173.085 174.900 -0.258 0.000 1.234 44 G CA -0.143 44.983 45.100 0.044 0.000 0.944 44 G HN 0.494 nan 8.290 nan 0.000 0.568 45 Y N 0.312 120.703 120.300 0.151 0.000 2.393 45 Y HA 0.611 5.150 4.550 -0.018 0.000 0.341 45 Y C 1.328 177.330 175.900 0.170 0.000 0.988 45 Y CA 0.141 58.320 58.100 0.132 0.000 1.078 45 Y CB 1.968 40.467 38.460 0.064 0.000 1.203 45 Y HN 0.825 nan 8.280 nan 0.000 0.453 46 A N 1.086 124.059 122.820 0.254 0.000 1.975 46 A HA 0.001 4.309 4.320 -0.020 0.000 0.215 46 A C 0.176 177.977 177.584 0.362 0.000 1.170 46 A CA 1.271 53.438 52.037 0.215 0.000 0.656 46 A CB 0.101 19.161 19.000 0.099 0.000 0.821 46 A HN 0.639 nan 8.150 nan 0.000 0.449 47 D N -1.061 119.582 120.400 0.405 0.000 2.479 47 D HA 0.387 5.015 4.640 -0.020 0.000 0.246 47 D C 0.568 177.056 176.300 0.313 0.000 1.336 47 D CA -0.453 53.815 54.000 0.447 0.000 0.967 47 D CB 0.686 41.736 40.800 0.417 0.000 1.275 47 D HN 0.134 nan 8.370 nan 0.000 0.577 48 I N 2.172 122.866 120.570 0.207 0.000 2.179 48 I HA -0.204 3.954 4.170 -0.020 0.000 0.242 48 I C 2.409 178.461 176.117 -0.108 0.000 1.088 48 I CA 1.201 62.441 61.300 -0.100 0.000 1.357 48 I CB -0.058 37.776 38.000 -0.276 0.000 1.051 48 I HN 0.443 nan 8.210 nan 0.000 0.409 49 A N 0.717 123.516 122.820 -0.035 0.000 1.902 49 A HA -0.184 4.124 4.320 -0.020 0.000 0.217 49 A C 2.157 179.726 177.584 -0.024 0.000 1.181 49 A CA 1.510 53.511 52.037 -0.060 0.000 0.623 49 A CB -0.359 18.590 19.000 -0.085 0.000 0.818 49 A HN 0.342 nan 8.150 nan 0.000 0.443 50 K N -0.678 119.743 120.400 0.035 0.000 2.417 50 K HA 0.112 4.420 4.320 -0.020 0.000 0.196 50 K C -0.417 176.246 176.600 0.105 0.000 1.023 50 K CA 0.122 56.450 56.287 0.068 0.000 1.122 50 K CB 0.118 32.681 32.500 0.104 0.000 0.850 50 K HN 0.435 nan 8.250 nan 0.000 0.521 51 K N 1.429 121.892 120.400 0.105 0.000 3.035 51 K HA -0.174 4.133 4.320 -0.020 0.000 0.262 51 K C -0.718 176.113 176.600 0.385 0.000 1.024 51 K CA 0.573 56.991 56.287 0.218 0.000 0.748 51 K CB -1.001 31.579 32.500 0.133 0.000 1.247 51 K HN 0.201 nan 8.250 nan 0.000 0.482 52 Q N 0.532 120.542 119.800 0.350 0.000 2.274 52 Q HA 0.246 4.574 4.340 -0.020 0.000 0.256 52 Q C -2.122 173.984 176.000 0.177 0.000 0.927 52 Q CA -1.885 54.056 55.803 0.230 0.000 0.939 52 Q CB 1.146 29.999 28.738 0.192 0.000 1.201 52 Q HN 0.128 nan 8.270 nan 0.000 0.426 53 P HA 0.126 nan 4.420 nan 0.000 0.276 53 P C -0.216 177.066 177.300 -0.030 0.000 1.244 53 P CA -0.430 62.567 63.100 -0.172 0.000 0.801 53 P CB 0.980 32.581 31.700 -0.165 0.000 1.006 54 V N 2.297 122.210 119.914 -0.002 0.000 2.572 54 V HA 0.237 4.345 4.120 -0.020 0.000 0.291 54 V C 1.245 177.391 176.094 0.088 0.000 1.039 54 V CA 0.685 63.058 62.300 0.121 0.000 1.055 54 V CB 0.318 32.315 31.823 0.289 0.000 0.969 54 V HN 0.877 nan 8.190 nan 0.000 0.482 55 T N 1.451 116.059 114.554 0.091 0.000 2.858 55 T HA 0.360 4.698 4.350 -0.020 0.000 0.285 55 T C 0.451 175.181 174.700 0.051 0.000 1.052 55 T CA -0.727 61.397 62.100 0.040 0.000 1.009 55 T CB 1.668 70.535 68.868 -0.001 0.000 1.241 55 T HN 0.440 nan 8.240 nan 0.000 0.542 56 Q N -0.411 119.363 119.800 -0.043 0.000 2.500 56 Q HA -0.012 4.316 4.340 -0.020 0.000 0.213 56 Q C 1.245 177.178 176.000 -0.112 0.000 0.974 56 Q CA 0.989 56.714 55.803 -0.130 0.000 0.918 56 Q CB -0.095 28.452 28.738 -0.319 0.000 0.980 56 Q HN 0.552 nan 8.270 nan 0.000 0.505 57 Q N -0.817 118.944 119.800 -0.066 0.000 2.282 57 Q HA 0.101 4.429 4.340 -0.020 0.000 0.206 57 Q C -0.226 175.780 176.000 0.009 0.000 0.878 57 Q CA 0.219 55.975 55.803 -0.078 0.000 0.944 57 Q CB 1.063 29.736 28.738 -0.108 0.000 1.100 57 Q HN 0.047 nan 8.270 nan 0.000 0.509 58 T N 1.137 115.732 114.554 0.068 0.000 2.870 58 T HA 0.235 4.573 4.350 -0.020 0.000 0.300 58 T C -0.051 174.705 174.700 0.093 0.000 0.989 58 T CA -0.033 62.096 62.100 0.048 0.000 1.139 58 T CB 0.318 69.190 68.868 0.008 0.000 0.920 58 T HN 0.146 nan 8.240 nan 0.000 0.537 59 L N 4.091 125.331 121.223 0.028 0.000 2.276 59 L HA 0.492 4.820 4.340 -0.020 0.000 0.286 59 L C -0.530 176.344 176.870 0.007 0.000 1.061 59 L CA -0.482 54.398 54.840 0.067 0.000 0.807 59 L CB 0.385 42.431 42.059 -0.021 0.000 1.177 59 L HN 0.543 nan 8.230 nan 0.000 0.429 60 F N 0.749 120.755 119.950 0.093 0.000 2.522 60 F HA 0.353 4.868 4.527 -0.019 0.000 0.324 60 F C 0.451 176.061 175.800 -0.318 0.000 1.077 60 F CA -0.851 57.172 58.000 0.038 0.000 0.944 60 F CB 1.480 40.632 39.000 0.253 0.000 1.175 60 F HN 0.389 nan 8.300 nan 0.000 0.468 61 E N 2.816 122.533 120.200 -0.804 0.000 2.290 61 E HA 0.144 4.482 4.350 -0.020 0.000 0.277 61 E C 0.490 177.015 176.600 -0.125 0.000 1.035 61 E CA -0.034 56.046 56.400 -0.533 0.000 0.873 61 E CB 0.827 30.071 29.700 -0.759 0.000 1.029 61 E HN 0.621 nan 8.360 nan 0.000 0.419 62 L N 2.907 124.134 121.223 0.007 0.000 2.418 62 L HA 0.048 4.376 4.340 -0.020 0.000 0.218 62 L C 1.452 178.419 176.870 0.161 0.000 1.125 62 L CA 0.487 55.399 54.840 0.120 0.000 0.835 62 L CB -0.846 41.287 42.059 0.125 0.000 0.953 62 L HN 0.910 nan 8.230 nan 0.000 0.454 63 G N 1.499 110.394 108.800 0.158 0.000 2.611 63 G HA2 -0.428 3.519 3.960 -0.020 0.000 0.301 63 G HA3 -0.428 3.519 3.960 -0.020 0.000 0.301 63 G C 0.274 175.318 174.900 0.240 0.000 1.233 63 G CA 0.742 45.974 45.100 0.219 0.000 0.993 63 G HN 0.404 nan 8.290 nan 0.000 0.553 64 D N 0.082 120.624 120.400 0.237 0.000 2.350 64 D HA 0.146 4.774 4.640 -0.020 0.000 0.216 64 D C 2.321 178.744 176.300 0.205 0.000 0.968 64 D CA 0.901 55.054 54.000 0.256 0.000 0.894 64 D CB 0.062 41.037 40.800 0.291 0.000 0.909 64 D HN 0.277 nan 8.370 nan 0.000 0.520 65 V N 0.276 120.298 119.914 0.179 0.000 2.759 65 V HA -0.194 3.913 4.120 -0.020 0.000 0.256 65 V C 2.144 178.343 176.094 0.175 0.000 1.080 65 V CA 1.243 63.624 62.300 0.135 0.000 1.101 65 V CB -0.313 31.610 31.823 0.168 0.000 0.698 65 V HN 0.212 nan 8.190 nan 0.000 0.477 66 S N -0.042 115.796 115.700 0.229 0.000 2.400 66 S HA -0.249 4.209 4.470 -0.020 0.000 0.232 66 S C 1.909 176.668 174.600 0.265 0.000 1.025 66 S CA 1.382 59.754 58.200 0.287 0.000 0.993 66 S CB -0.277 63.023 63.200 0.166 0.000 0.808 66 S HN 0.645 nan 8.310 nan 0.000 0.478 67 K N 0.889 121.393 120.400 0.172 0.000 2.280 67 K HA -0.102 4.206 4.320 -0.020 0.000 0.202 67 K C 2.425 179.050 176.600 0.041 0.000 1.047 67 K CA 1.572 57.941 56.287 0.137 0.000 0.942 67 K CB -0.483 32.114 32.500 0.163 0.000 0.739 67 K HN 0.626 nan 8.250 nan 0.000 0.457 68 T N -1.124 113.351 114.554 -0.133 0.000 2.821 68 T HA -0.106 4.232 4.350 -0.020 0.000 0.267 68 T C 1.766 176.471 174.700 0.007 0.000 1.046 68 T CA 0.827 62.675 62.100 -0.419 0.000 1.139 68 T CB -0.413 67.796 68.868 -1.099 0.000 0.871 68 T HN 0.055 nan 8.240 nan 0.000 0.454 69 F N 2.135 122.150 119.950 0.108 0.000 2.146 69 F HA 0.017 4.532 4.527 -0.020 0.000 0.298 69 F C 3.040 178.905 175.800 0.109 0.000 1.096 69 F CA 1.360 59.385 58.000 0.041 0.000 1.275 69 F CB -1.083 37.817 39.000 -0.168 0.000 1.008 69 F HN 0.129 nan 8.300 nan 0.000 0.480 70 T N -0.529 114.228 114.554 0.338 0.000 2.746 70 T HA -0.153 4.185 4.350 -0.020 0.000 0.267 70 T C 2.344 177.236 174.700 0.321 0.000 1.039 70 T CA 1.444 63.753 62.100 0.348 0.000 1.142 70 T CB -1.021 68.045 68.868 0.330 0.000 0.866 70 T HN 0.457 nan 8.240 nan 0.000 0.444 71 G N 0.785 109.739 108.800 0.256 0.000 2.402 71 G HA2 -0.143 3.805 3.960 -0.020 0.000 0.216 71 G HA3 -0.143 3.805 3.960 -0.020 0.000 0.216 71 G C 1.693 176.752 174.900 0.265 0.000 1.162 71 G CA 0.709 45.955 45.100 0.244 0.000 0.777 71 G HN 0.435 nan 8.290 nan 0.000 0.539 72 V N 0.577 120.659 119.914 0.279 0.000 2.358 72 V HA -0.086 4.022 4.120 -0.020 0.000 0.246 72 V C 2.656 178.873 176.094 0.205 0.000 1.047 72 V CA 1.457 63.929 62.300 0.288 0.000 1.035 72 V CB -0.326 31.766 31.823 0.449 0.000 0.658 72 V HN 0.342 nan 8.190 nan 0.000 0.452 73 L N 1.356 122.674 121.223 0.157 0.000 2.079 73 L HA -0.061 4.267 4.340 -0.020 0.000 0.210 73 L C 2.307 179.192 176.870 0.024 0.000 1.081 73 L CA 2.428 57.280 54.840 0.019 0.000 0.752 73 L CB -1.220 40.764 42.059 -0.124 0.000 0.896 73 L HN 0.278 nan 8.230 nan 0.000 0.433 74 G N -1.253 107.620 108.800 0.122 0.000 2.418 74 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.217 74 G HA3 -0.194 3.754 3.960 -0.020 0.000 0.217 74 G C 1.523 176.529 174.900 0.176 0.000 1.158 74 G CA 0.536 45.721 45.100 0.143 0.000 0.771 74 G HN 0.583 nan 8.290 nan 0.000 0.545 75 G N 0.598 109.515 108.800 0.195 0.000 2.422 75 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.218 75 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.218 75 G C 1.437 176.395 174.900 0.096 0.000 1.146 75 G CA 1.349 46.541 45.100 0.153 0.000 0.769 75 G HN 0.521 nan 8.290 nan 0.000 0.547 76 D N 0.441 120.885 120.400 0.074 0.000 2.144 76 D HA 0.070 4.697 4.640 -0.020 0.000 0.200 76 D C 2.610 178.915 176.300 0.008 0.000 0.978 76 D CA 1.305 55.327 54.000 0.035 0.000 0.833 76 D CB -0.218 40.594 40.800 0.019 0.000 0.961 76 D HN 0.241 nan 8.370 nan 0.000 0.470 77 A N -0.007 122.807 122.820 -0.011 0.000 1.930 77 A HA -0.055 4.253 4.320 -0.020 0.000 0.217 77 A C 2.279 179.859 177.584 -0.008 0.000 1.175 77 A CA 0.875 52.888 52.037 -0.040 0.000 0.627 77 A CB -0.656 18.282 19.000 -0.104 0.000 0.815 77 A HN 0.375 nan 8.150 nan 0.000 0.443 78 I N -0.240 120.347 120.570 0.028 0.000 2.202 78 I HA -0.252 3.906 4.170 -0.020 0.000 0.242 78 I C 2.952 179.094 176.117 0.041 0.000 1.091 78 I CA 1.064 62.394 61.300 0.049 0.000 1.368 78 I CB -0.347 37.704 38.000 0.085 0.000 1.058 78 I HN 0.332 nan 8.210 nan 0.000 0.410 79 A N 0.789 123.633 122.820 0.040 0.000 1.972 79 A HA -0.189 4.119 4.320 -0.020 0.000 0.219 79 A C 2.306 179.902 177.584 0.019 0.000 1.169 79 A CA 1.451 53.507 52.037 0.031 0.000 0.635 79 A CB -0.574 18.444 19.000 0.031 0.000 0.810 79 A HN 0.353 nan 8.150 nan 0.000 0.446 80 R N -1.507 119.000 120.500 0.011 0.000 2.307 80 R HA 0.147 4.475 4.340 -0.020 0.000 0.199 80 R C 1.327 177.633 176.300 0.010 0.000 1.000 80 R CA 0.542 56.644 56.100 0.003 0.000 1.023 80 R CB -0.181 30.113 30.300 -0.010 0.000 0.908 80 R HN 0.706 nan 8.270 nan 0.000 0.473 81 G N 1.016 109.828 108.800 0.019 0.000 2.143 81 G HA2 -0.309 3.638 3.960 -0.020 0.000 0.248 81 G HA3 -0.309 3.638 3.960 -0.020 0.000 0.248 81 G C 0.519 175.441 174.900 0.036 0.000 0.991 81 G CA 0.509 45.627 45.100 0.030 0.000 0.689 81 G HN 0.446 nan 8.290 nan 0.000 0.522 82 E N -0.593 119.620 120.200 0.022 0.000 2.158 82 E HA 0.241 4.579 4.350 -0.020 0.000 0.191 82 E C 1.522 178.157 176.600 0.058 0.000 0.982 82 E CA 1.174 57.590 56.400 0.026 0.000 0.823 82 E CB 0.172 29.860 29.700 -0.020 0.000 0.766 82 E HN 0.910 nan 8.360 nan 0.000 0.468 83 I N -2.885 117.701 120.570 0.026 0.000 3.191 83 I HA 0.496 4.654 4.170 -0.020 0.000 0.313 83 I C -1.371 174.797 176.117 0.085 0.000 1.193 83 I CA -1.252 60.070 61.300 0.037 0.000 0.968 83 I CB 2.307 40.162 38.000 -0.241 0.000 1.262 83 I HN -0.364 nan 8.210 nan 0.000 0.456 84 K N 2.282 122.768 120.400 0.144 0.000 2.427 84 K HA 0.508 4.815 4.320 -0.020 0.000 0.252 84 K C 0.055 176.735 176.600 0.133 0.000 0.931 84 K CA -0.758 55.605 56.287 0.125 0.000 0.793 84 K CB 2.865 35.441 32.500 0.127 0.000 1.211 84 K HN 0.615 nan 8.250 nan 0.000 0.426 85 L N 1.054 122.337 121.223 0.101 0.000 2.275 85 L HA -0.149 4.178 4.340 -0.020 0.000 0.215 85 L C 1.885 178.789 176.870 0.057 0.000 1.119 85 L CA 1.257 56.139 54.840 0.070 0.000 0.790 85 L CB -0.222 41.834 42.059 -0.005 0.000 0.919 85 L HN 0.691 nan 8.230 nan 0.000 0.443 86 S N -2.746 112.998 115.700 0.073 0.000 2.603 86 S HA 0.014 4.472 4.470 -0.020 0.000 0.220 86 S C 0.551 175.216 174.600 0.108 0.000 0.967 86 S CA -0.333 57.907 58.200 0.067 0.000 0.920 86 S CB -0.330 62.907 63.200 0.062 0.000 0.773 86 S HN 0.205 nan 8.310 nan 0.000 0.529 87 D N 4.061 124.558 120.400 0.161 0.000 2.382 87 D HA 0.323 4.950 4.640 -0.020 0.000 0.245 87 D C -2.454 173.981 176.300 0.225 0.000 1.120 87 D CA -1.557 52.567 54.000 0.207 0.000 0.890 87 D CB 0.836 41.858 40.800 0.369 0.000 1.201 87 D HN 0.186 nan 8.370 nan 0.000 0.433 88 P HA 0.076 nan 4.420 nan 0.000 0.275 88 P C 0.638 178.094 177.300 0.260 0.000 1.228 88 P CA -0.264 62.964 63.100 0.213 0.000 0.786 88 P CB 0.658 32.454 31.700 0.160 0.000 0.927 89 T N 0.623 115.364 114.554 0.310 0.000 2.759 89 T HA -0.148 4.190 4.350 -0.020 0.000 0.269 89 T C 1.664 176.501 174.700 0.229 0.000 1.042 89 T CA 2.531 64.817 62.100 0.309 0.000 1.140 89 T CB -1.049 68.023 68.868 0.340 0.000 0.864 89 T HN 0.644 nan 8.240 nan 0.000 0.455 90 T N 0.408 115.059 114.554 0.162 0.000 2.977 90 T HA -0.027 4.311 4.350 -0.020 0.000 0.271 90 T C 1.745 176.457 174.700 0.020 0.000 1.105 90 T CA 1.041 63.189 62.100 0.079 0.000 1.116 90 T CB -0.246 68.661 68.868 0.065 0.000 0.878 90 T HN 0.396 nan 8.240 nan 0.000 0.509 91 K N 0.134 120.501 120.400 -0.055 0.000 2.147 91 K HA -0.094 4.214 4.320 -0.020 0.000 0.205 91 K C 1.115 177.427 176.600 -0.481 0.000 1.049 91 K CA 1.184 57.285 56.287 -0.311 0.000 0.936 91 K CB -0.158 32.038 32.500 -0.508 0.000 0.722 91 K HN 0.536 nan 8.250 nan 0.000 0.446 92 Y N -2.467 117.872 120.300 0.065 0.000 2.449 92 Y HA 0.118 4.656 4.550 -0.020 0.000 0.254 92 Y C 0.095 176.048 175.900 0.088 0.000 1.140 92 Y CA -0.429 57.692 58.100 0.035 0.000 1.272 92 Y CB 0.610 39.059 38.460 -0.019 0.000 1.114 92 Y HN 0.116 nan 8.280 nan 0.000 0.525 93 W N 3.237 124.533 121.300 -0.008 0.000 2.073 93 W HA 0.379 5.026 4.660 -0.021 0.000 0.295 93 W C -2.415 174.050 176.519 -0.089 0.000 1.005 93 W CA -3.394 53.910 57.345 -0.068 0.000 1.451 93 W CB 0.956 30.331 29.460 -0.141 0.000 1.515 93 W HN -0.167 nan 8.180 nan 0.000 0.341 94 P HA -0.183 nan 4.420 nan 0.000 0.222 94 P C 0.834 178.093 177.300 -0.068 0.000 1.147 94 P CA 1.639 64.751 63.100 0.020 0.000 0.790 94 P CB 0.521 32.237 31.700 0.027 0.000 0.780 95 E N -0.561 119.569 120.200 -0.117 0.000 2.409 95 E HA -0.055 4.283 4.350 -0.020 0.000 0.198 95 E C 0.736 177.076 176.600 -0.434 0.000 1.024 95 E CA 0.232 56.490 56.400 -0.237 0.000 0.861 95 E CB -0.776 28.809 29.700 -0.193 0.000 0.788 95 E HN 0.123 nan 8.360 nan 0.000 0.521 96 L N 1.742 122.605 121.223 -0.599 0.000 2.384 96 L HA 0.082 4.410 4.340 -0.020 0.000 0.258 96 L C 0.893 177.590 176.870 -0.289 0.000 1.266 96 L CA 0.444 54.893 54.840 -0.653 0.000 1.162 96 L CB -0.383 41.132 42.059 -0.908 0.000 1.375 96 L HN 0.055 nan 8.230 nan 0.000 0.420 97 T N -0.710 113.742 114.554 -0.170 0.000 3.081 97 T HA 0.315 4.653 4.350 -0.020 0.000 0.250 97 T C 0.908 175.634 174.700 0.044 0.000 1.100 97 T CA 0.225 62.299 62.100 -0.043 0.000 1.038 97 T CB -0.016 68.825 68.868 -0.045 0.000 0.962 97 T HN 0.504 nan 8.240 nan 0.000 0.516 98 A N 1.276 124.157 122.820 0.101 0.000 2.498 98 A HA 0.574 4.882 4.320 -0.020 0.000 0.239 98 A C 1.802 179.508 177.584 0.203 0.000 1.068 98 A CA 0.209 52.342 52.037 0.160 0.000 0.766 98 A CB -0.018 19.108 19.000 0.210 0.000 1.003 98 A HN 0.581 nan 8.150 nan 0.000 0.497 99 K N 1.513 121.968 120.400 0.091 0.000 2.211 99 K HA -0.186 4.122 4.320 -0.020 0.000 0.204 99 K C 1.774 178.386 176.600 0.019 0.000 1.047 99 K CA 1.993 58.313 56.287 0.055 0.000 0.935 99 K CB -0.742 31.763 32.500 0.009 0.000 0.728 99 K HN 0.963 nan 8.250 nan 0.000 0.452 100 Q N -1.300 118.467 119.800 -0.055 0.000 2.364 100 Q HA -0.157 4.171 4.340 -0.020 0.000 0.207 100 Q C 1.486 177.331 176.000 -0.257 0.000 0.970 100 Q CA 1.285 56.949 55.803 -0.232 0.000 0.888 100 Q CB -0.541 27.924 28.738 -0.455 0.000 0.951 100 Q HN 0.821 nan 8.270 nan 0.000 0.469 101 W N 1.950 123.286 121.300 0.060 0.000 2.800 101 W HA 0.123 4.771 4.660 -0.021 0.000 0.249 101 W C 0.272 176.849 176.519 0.098 0.000 1.294 101 W CA -0.402 57.010 57.345 0.113 0.000 1.402 101 W CB 0.038 29.556 29.460 0.097 0.000 1.126 101 W HN -0.009 nan 8.180 nan 0.000 0.652 102 N N 0.798 119.611 118.700 0.190 0.000 2.447 102 N HA 0.172 4.900 4.740 -0.020 0.000 0.263 102 N C 1.146 176.732 175.510 0.128 0.000 1.226 102 N CA 1.674 54.813 53.050 0.148 0.000 0.906 102 N CB 0.763 39.306 38.487 0.092 0.000 1.060 102 N HN 0.255 nan 8.380 nan 0.000 0.468 103 G N 1.846 110.746 108.800 0.167 0.000 2.213 103 G HA2 -0.256 3.692 3.960 -0.020 0.000 0.236 103 G HA3 -0.256 3.692 3.960 -0.020 0.000 0.236 103 G C 0.150 175.207 174.900 0.261 0.000 0.991 103 G CA -0.401 44.806 45.100 0.178 0.000 0.629 103 G HN 0.553 nan 8.290 nan 0.000 0.517 104 I N 3.145 123.887 120.570 0.287 0.000 2.301 104 I HA 0.384 4.542 4.170 -0.020 0.000 0.292 104 I C 1.207 177.621 176.117 0.495 0.000 1.046 104 I CA 0.206 61.753 61.300 0.412 0.000 1.282 104 I CB 1.049 39.239 38.000 0.317 0.000 1.409 104 I HN 0.317 nan 8.210 nan 0.000 0.484 105 T N 3.068 117.959 114.554 0.563 0.000 2.936 105 T HA 0.441 4.779 4.350 -0.020 0.000 0.282 105 T C 1.259 176.091 174.700 0.221 0.000 1.003 105 T CA -0.869 61.392 62.100 0.268 0.000 1.005 105 T CB 1.472 70.374 68.868 0.056 0.000 1.097 105 T HN 0.413 nan 8.240 nan 0.000 0.532 106 L N 0.340 121.682 121.223 0.200 0.000 2.079 106 L HA -0.037 4.291 4.340 -0.020 0.000 0.210 106 L C 2.564 179.453 176.870 0.032 0.000 1.081 106 L CA 0.981 55.952 54.840 0.219 0.000 0.752 106 L CB -0.808 41.417 42.059 0.277 0.000 0.896 106 L HN 0.613 nan 8.230 nan 0.000 0.433 107 L N -0.580 120.596 121.223 -0.079 0.000 2.012 107 L HA -0.258 4.069 4.340 -0.020 0.000 0.210 107 L C 2.730 179.537 176.870 -0.105 0.000 1.073 107 L CA 1.902 56.620 54.840 -0.204 0.000 0.748 107 L CB -0.776 41.171 42.059 -0.187 0.000 0.891 107 L HN 0.253 nan 8.230 nan 0.000 0.431 108 H N -0.280 118.856 119.070 0.110 0.000 2.352 108 H HA -0.122 4.422 4.556 -0.021 0.000 0.299 108 H C 2.367 177.693 175.328 -0.004 0.000 1.097 108 H CA 2.007 58.109 56.048 0.089 0.000 1.311 108 H CB -0.483 29.355 29.762 0.127 0.000 1.377 108 H HN 0.389 nan 8.280 nan 0.000 0.504 109 L N 0.177 121.486 121.223 0.143 0.000 2.017 109 L HA -0.120 4.208 4.340 -0.020 0.000 0.208 109 L C 2.854 179.641 176.870 -0.138 0.000 1.073 109 L CA 1.021 55.908 54.840 0.078 0.000 0.745 109 L CB -0.576 41.598 42.059 0.193 0.000 0.894 109 L HN 0.204 nan 8.230 nan 0.000 0.432 110 A N -0.261 122.315 122.820 -0.407 0.000 2.070 110 A HA -0.150 4.158 4.320 -0.020 0.000 0.220 110 A C 2.066 179.218 177.584 -0.719 0.000 1.159 110 A CA 1.975 53.528 52.037 -0.807 0.000 0.656 110 A CB -0.660 17.447 19.000 -1.488 0.000 0.800 110 A HN 0.530 nan 8.150 nan 0.000 0.453 111 T N -6.402 107.838 114.554 -0.523 0.000 3.132 111 T HA 0.326 4.664 4.350 -0.020 0.000 0.274 111 T C 0.271 174.715 174.700 -0.428 0.000 1.011 111 T CA 0.230 62.033 62.100 -0.496 0.000 0.899 111 T CB -0.792 68.088 68.868 0.021 0.000 1.089 111 T HN 0.696 nan 8.240 nan 0.000 0.543 112 Y N 0.981 121.262 120.300 -0.031 0.000 4.272 112 Y HA -0.276 4.262 4.550 -0.020 0.000 0.232 112 Y C 1.123 176.996 175.900 -0.045 0.000 1.149 112 Y CA 0.506 58.592 58.100 -0.022 0.000 1.961 112 Y CB -2.950 35.516 38.460 0.009 0.000 1.611 112 Y HN 0.585 nan 8.280 nan 0.000 0.682 113 T N -4.244 110.306 114.554 -0.007 0.000 3.228 113 T HA 0.655 4.993 4.350 -0.020 0.000 0.278 113 T C 1.344 176.021 174.700 -0.038 0.000 1.014 113 T CA 0.138 62.160 62.100 -0.131 0.000 0.904 113 T CB 0.821 69.343 68.868 -0.578 0.000 1.110 113 T HN 0.483 nan 8.240 nan 0.000 0.541 114 A N 1.325 124.183 122.820 0.063 0.000 2.119 114 A HA 0.562 4.870 4.320 -0.020 0.000 0.217 114 A C 1.907 179.560 177.584 0.115 0.000 1.153 114 A CA 0.689 52.750 52.037 0.039 0.000 0.692 114 A CB -0.797 18.231 19.000 0.047 0.000 0.799 114 A HN 1.448 nan 8.150 nan 0.000 0.458 115 G N -3.274 105.673 108.800 0.245 0.000 2.157 115 G HA2 0.402 4.350 3.960 -0.020 0.000 0.114 115 G HA3 0.402 4.350 3.960 -0.020 0.000 0.114 115 G C 0.976 176.028 174.900 0.253 0.000 1.041 115 G CA 0.355 45.664 45.100 0.349 0.000 0.714 115 G HN 1.968 nan 8.290 nan 0.000 0.492 116 G N -0.745 108.224 108.800 0.282 0.000 2.145 116 G HA2 -0.093 3.855 3.960 -0.020 0.000 0.176 116 G HA3 -0.093 3.855 3.960 -0.020 0.000 0.176 116 G C 0.417 175.439 174.900 0.203 0.000 1.013 116 G CA -0.004 45.088 45.100 -0.013 0.000 0.689 116 G HN 1.200 nan 8.290 nan 0.000 0.506 117 L N 1.825 123.058 121.223 0.017 0.000 2.514 117 L HA 0.256 4.584 4.340 -0.020 0.000 0.280 117 L C -0.731 176.109 176.870 -0.051 0.000 1.223 117 L CA -1.221 53.386 54.840 -0.388 0.000 0.864 117 L CB 0.430 42.237 42.059 -0.421 0.000 1.118 117 L HN 0.121 nan 8.230 nan 0.000 0.494 118 P HA -0.036 nan 4.420 nan 0.000 0.272 118 P C 0.483 177.836 177.300 0.089 0.000 1.223 118 P CA -0.507 62.651 63.100 0.098 0.000 0.784 118 P CB 1.099 32.903 31.700 0.173 0.000 0.923 119 L N 1.660 122.930 121.223 0.080 0.000 2.012 119 L HA -0.140 4.188 4.340 -0.020 0.000 0.210 119 L C 0.868 177.769 176.870 0.052 0.000 1.073 119 L CA 2.115 56.992 54.840 0.061 0.000 0.748 119 L CB -0.884 41.223 42.059 0.079 0.000 0.891 119 L HN 0.446 nan 8.230 nan 0.000 0.431 120 Q N -1.092 118.737 119.800 0.047 0.000 2.342 120 Q HA 0.508 4.835 4.340 -0.020 0.000 0.267 120 Q C -0.937 175.037 176.000 -0.044 0.000 1.038 120 Q CA -0.768 55.042 55.803 0.012 0.000 0.832 120 Q CB 2.496 31.227 28.738 -0.010 0.000 1.323 120 Q HN -0.043 nan 8.270 nan 0.000 0.448 121 V N 3.633 123.476 119.914 -0.117 0.000 2.530 121 V HA 0.224 4.332 4.120 -0.020 0.000 0.282 121 V C -2.024 173.875 176.094 -0.325 0.000 1.048 121 V CA -1.473 60.581 62.300 -0.409 0.000 0.997 121 V CB 0.587 32.205 31.823 -0.341 0.000 0.987 121 V HN 0.683 nan 8.190 nan 0.000 0.477 122 P HA 0.079 nan 4.420 nan 0.000 0.267 122 P C 0.533 177.739 177.300 -0.155 0.000 1.200 122 P CA -0.122 62.856 63.100 -0.203 0.000 0.772 122 P CB 0.502 32.103 31.700 -0.165 0.000 0.855 123 D N 2.024 122.376 120.400 -0.079 0.000 2.182 123 D HA -0.174 4.453 4.640 -0.020 0.000 0.201 123 D C 1.919 178.192 176.300 -0.046 0.000 0.986 123 D CA 1.857 55.829 54.000 -0.047 0.000 0.847 123 D CB -0.216 40.572 40.800 -0.021 0.000 0.942 123 D HN 0.622 nan 8.370 nan 0.000 0.467 124 E N 0.541 120.712 120.200 -0.048 0.000 2.418 124 E HA 0.009 4.347 4.350 -0.020 0.000 0.197 124 E C 1.149 177.726 176.600 -0.039 0.000 1.026 124 E CA 0.244 56.626 56.400 -0.030 0.000 0.862 124 E CB -0.335 29.357 29.700 -0.014 0.000 0.799 124 E HN 0.072 nan 8.360 nan 0.000 0.518 125 V N 1.505 121.368 119.914 -0.085 0.000 2.389 125 V HA 0.265 4.373 4.120 -0.020 0.000 0.264 125 V C 0.646 176.704 176.094 -0.061 0.000 1.049 125 V CA 0.232 62.477 62.300 -0.091 0.000 0.932 125 V CB 0.986 32.672 31.823 -0.228 0.000 1.011 125 V HN 0.422 nan 8.190 nan 0.000 0.475 126 K N 2.134 122.522 120.400 -0.020 0.000 2.509 126 K HA 0.173 4.481 4.320 -0.020 0.000 0.205 126 K C 1.052 177.656 176.600 0.007 0.000 1.336 126 K CA 0.293 56.574 56.287 -0.010 0.000 0.912 126 K CB 0.328 32.825 32.500 -0.004 0.000 1.568 126 K HN 0.666 nan 8.250 nan 0.000 0.475 127 S N 0.966 116.679 115.700 0.022 0.000 2.608 127 S HA 0.010 4.468 4.470 -0.020 0.000 0.261 127 S C 1.338 175.976 174.600 0.063 0.000 1.314 127 S CA -0.011 58.211 58.200 0.035 0.000 0.992 127 S CB 1.339 64.562 63.200 0.038 0.000 0.935 127 S HN 0.280 nan 8.310 nan 0.000 0.564 128 S N 0.425 116.166 115.700 0.069 0.000 2.402 128 S HA -0.137 4.321 4.470 -0.020 0.000 0.229 128 S C 1.960 176.668 174.600 0.179 0.000 1.021 128 S CA 1.140 59.407 58.200 0.113 0.000 0.974 128 S CB -1.136 62.112 63.200 0.080 0.000 0.800 128 S HN 0.828 nan 8.310 nan 0.000 0.484 129 S N 1.727 117.503 115.700 0.127 0.000 2.383 129 S HA -0.133 4.325 4.470 -0.020 0.000 0.227 129 S C 1.515 176.191 174.600 0.127 0.000 1.026 129 S CA 1.309 59.583 58.200 0.123 0.000 0.981 129 S CB -0.760 62.487 63.200 0.080 0.000 0.818 129 S HN 0.522 nan 8.310 nan 0.000 0.472 130 D N 1.019 121.485 120.400 0.110 0.000 2.144 130 D HA -0.050 4.577 4.640 -0.020 0.000 0.199 130 D C 1.857 178.252 176.300 0.159 0.000 0.984 130 D CA 0.711 54.772 54.000 0.102 0.000 0.834 130 D CB -0.436 40.398 40.800 0.058 0.000 0.955 130 D HN 0.335 nan 8.370 nan 0.000 0.465 131 L N 0.556 121.903 121.223 0.207 0.000 2.056 131 L HA -0.084 4.244 4.340 -0.020 0.000 0.207 131 L C 2.166 179.332 176.870 0.494 0.000 1.078 131 L CA 1.054 56.099 54.840 0.341 0.000 0.749 131 L CB -0.601 41.682 42.059 0.373 0.000 0.901 131 L HN 0.002 nan 8.230 nan 0.000 0.433 132 L N -0.319 121.154 121.223 0.418 0.000 2.046 132 L HA -0.218 4.110 4.340 -0.020 0.000 0.208 132 L C 2.713 179.616 176.870 0.056 0.000 1.077 132 L CA 1.986 56.896 54.840 0.116 0.000 0.747 132 L CB -0.650 41.426 42.059 0.029 0.000 0.896 132 L HN 0.311 nan 8.230 nan 0.000 0.432 133 R N -1.361 119.206 120.500 0.113 0.000 2.091 133 R HA -0.255 4.073 4.340 -0.020 0.000 0.238 133 R C 2.320 178.702 176.300 0.138 0.000 1.136 133 R CA 2.021 58.178 56.100 0.095 0.000 0.959 133 R CB -0.691 29.667 30.300 0.095 0.000 0.856 133 R HN 0.456 nan 8.270 nan 0.000 0.437 134 F N 0.274 120.231 119.950 0.011 0.000 2.095 134 F HA -0.238 4.278 4.527 -0.019 0.000 0.298 134 F C 1.429 177.232 175.800 0.005 0.000 1.104 134 F CA 1.589 59.557 58.000 -0.052 0.000 1.232 134 F CB -0.587 38.292 39.000 -0.201 0.000 0.987 134 F HN 0.037 nan 8.300 nan 0.000 0.475 135 Y N 0.439 120.738 120.300 -0.001 0.000 2.314 135 Y HA -0.136 4.402 4.550 -0.020 0.000 0.293 135 Y C 2.597 178.650 175.900 0.254 0.000 1.129 135 Y CA 1.352 59.471 58.100 0.032 0.000 1.201 135 Y CB -0.839 37.619 38.460 -0.003 0.000 0.999 135 Y HN 0.155 nan 8.280 nan 0.000 0.541 136 Q N -0.012 119.902 119.800 0.190 0.000 2.119 136 Q HA -0.145 4.182 4.340 -0.020 0.000 0.201 136 Q C 1.401 177.510 176.000 0.182 0.000 0.972 136 Q CA 1.313 57.222 55.803 0.178 0.000 0.847 136 Q CB -0.458 28.293 28.738 0.022 0.000 0.903 136 Q HN 0.662 nan 8.270 nan 0.000 0.433 137 N N -0.655 118.111 118.700 0.110 0.000 2.446 137 N HA -0.069 4.659 4.740 -0.020 0.000 0.179 137 N C 0.066 175.595 175.510 0.030 0.000 1.054 137 N CA -0.340 52.742 53.050 0.053 0.000 0.905 137 N CB 0.100 38.613 38.487 0.043 0.000 0.973 137 N HN 0.168 nan 8.380 nan 0.000 0.448 138 W N 2.923 124.130 121.300 -0.155 0.000 2.264 138 W HA 0.028 4.676 4.660 -0.020 0.000 0.331 138 W C -0.593 175.819 176.519 -0.177 0.000 1.364 138 W CA -0.067 57.144 57.345 -0.223 0.000 1.253 138 W CB 0.531 29.802 29.460 -0.316 0.000 1.215 138 W HN -0.051 nan 8.180 nan 0.000 0.561 139 Q N 8.642 127.892 119.800 -0.916 0.000 2.368 139 Q HA 0.301 4.629 4.340 -0.020 0.000 0.263 139 Q C -2.070 173.110 176.000 -1.367 0.000 1.009 139 Q CA -2.132 53.087 55.803 -0.973 0.000 0.818 139 Q CB 1.088 29.527 28.738 -0.499 0.000 1.239 139 Q HN 0.382 nan 8.270 nan 0.000 0.464 140 P HA 0.076 nan 4.420 nan 0.000 0.271 140 P C -0.099 176.793 177.300 -0.680 0.000 1.216 140 P CA 0.058 62.473 63.100 -1.140 0.000 0.776 140 P CB 1.067 32.209 31.700 -0.930 0.000 0.881 141 A N 3.103 125.497 122.820 -0.709 0.000 1.975 141 A HA 0.074 4.382 4.320 -0.020 0.000 0.215 141 A C 0.411 177.636 177.584 -0.599 0.000 1.170 141 A CA 0.736 52.291 52.037 -0.802 0.000 0.656 141 A CB -0.253 17.920 19.000 -1.380 0.000 0.821 141 A HN 0.582 nan 8.150 nan 0.000 0.449 142 W N -2.463 118.779 121.300 -0.097 0.000 2.975 142 W HA 0.698 5.346 4.660 -0.021 0.000 0.342 142 W C 0.087 176.541 176.519 -0.108 0.000 1.168 142 W CA -1.444 55.850 57.345 -0.084 0.000 1.141 142 W CB 0.796 30.224 29.460 -0.054 0.000 1.445 142 W HN 0.156 nan 8.180 nan 0.000 0.560 143 A N 3.107 126.019 122.820 0.154 0.000 2.366 143 A HA 0.546 4.854 4.320 -0.020 0.000 0.249 143 A C -2.080 175.514 177.584 0.017 0.000 1.084 143 A CA -0.886 51.175 52.037 0.039 0.000 0.794 143 A CB -0.784 18.236 19.000 0.032 0.000 1.034 143 A HN 0.196 nan 8.150 nan 0.000 0.491 144 P HA 0.268 nan 4.420 nan 0.000 0.271 144 P C 0.699 177.861 177.300 -0.230 0.000 1.218 144 P CA 1.407 64.332 63.100 -0.292 0.000 0.780 144 P CB 0.572 31.960 31.700 -0.520 0.000 0.901 145 G N 1.661 110.290 108.800 -0.285 0.000 2.176 145 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.252 145 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.252 145 G C 0.599 175.458 174.900 -0.067 0.000 1.024 145 G CA 0.737 45.811 45.100 -0.043 0.000 0.755 145 G HN 0.749 nan 8.290 nan 0.000 0.507 146 T N -4.647 109.826 114.554 -0.135 0.000 2.987 146 T HA 0.451 4.789 4.350 -0.020 0.000 0.248 146 T C 0.685 175.231 174.700 -0.256 0.000 0.997 146 T CA 0.896 62.925 62.100 -0.119 0.000 1.013 146 T CB 0.606 69.432 68.868 -0.070 0.000 1.077 146 T HN 0.475 nan 8.240 nan 0.000 0.483 147 Q N 0.355 119.955 119.800 -0.334 0.000 2.389 147 Q HA 0.526 4.854 4.340 -0.020 0.000 0.277 147 Q C -1.463 174.362 176.000 -0.291 0.000 1.082 147 Q CA -0.860 54.652 55.803 -0.485 0.000 0.810 147 Q CB 3.238 31.276 28.738 -1.167 0.000 1.374 147 Q HN 0.216 nan 8.270 nan 0.000 0.422 148 R N 1.854 122.222 120.500 -0.221 0.000 2.346 148 R HA 0.545 4.873 4.340 -0.020 0.000 0.311 148 R C -1.566 174.780 176.300 0.076 0.000 0.983 148 R CA -0.550 55.526 56.100 -0.041 0.000 0.880 148 R CB 0.681 30.973 30.300 -0.012 0.000 1.100 148 R HN 0.468 nan 8.270 nan 0.000 0.453 149 L N 5.807 127.156 121.223 0.209 0.000 2.471 149 L HA 0.257 4.585 4.340 -0.020 0.000 0.263 149 L C -1.458 175.490 176.870 0.130 0.000 0.985 149 L CA -0.667 54.311 54.840 0.230 0.000 0.868 149 L CB 1.005 43.299 42.059 0.391 0.000 1.203 149 L HN 0.636 nan 8.230 nan 0.000 0.429 150 Y N 4.576 124.776 120.300 -0.166 0.000 2.881 150 Y HA 0.337 4.874 4.550 -0.021 0.000 0.335 150 Y C 0.121 175.838 175.900 -0.305 0.000 1.263 150 Y CA 1.100 58.861 58.100 -0.564 0.000 1.572 150 Y CB 0.436 38.634 38.460 -0.436 0.000 1.237 150 Y HN 0.829 nan 8.280 nan 0.000 0.568 151 A N 5.567 127.945 122.820 -0.736 0.000 2.513 151 A HA 0.305 4.612 4.320 -0.020 0.000 0.296 151 A C -0.181 177.301 177.584 -0.169 0.000 1.052 151 A CA -0.913 50.978 52.037 -0.242 0.000 0.714 151 A CB 0.901 19.904 19.000 0.004 0.000 1.279 151 A HN 0.781 nan 8.150 nan 0.000 0.397 152 N N 1.028 119.685 118.700 -0.071 0.000 2.331 152 N HA -0.124 4.604 4.740 -0.020 0.000 0.180 152 N C 1.937 177.513 175.510 0.110 0.000 1.019 152 N CA 1.777 54.853 53.050 0.043 0.000 0.881 152 N CB -0.032 38.538 38.487 0.139 0.000 0.972 152 N HN 0.820 nan 8.380 nan 0.000 0.435 153 S N -1.038 114.746 115.700 0.141 0.000 2.515 153 S HA 0.047 4.505 4.470 -0.020 0.000 0.231 153 S C 1.994 176.772 174.600 0.297 0.000 0.987 153 S CA 0.845 59.205 58.200 0.267 0.000 0.936 153 S CB 0.023 63.420 63.200 0.329 0.000 0.766 153 S HN 0.179 nan 8.310 nan 0.000 0.528 154 S N 1.074 116.886 115.700 0.186 0.000 2.384 154 S HA 0.264 4.722 4.470 -0.020 0.000 0.217 154 S C 1.617 176.302 174.600 0.141 0.000 1.041 154 S CA 0.430 58.727 58.200 0.162 0.000 0.948 154 S CB -0.502 62.805 63.200 0.178 0.000 0.872 154 S HN 0.574 nan 8.310 nan 0.000 0.512 155 I N 1.211 121.865 120.570 0.141 0.000 2.676 155 I HA 0.043 4.201 4.170 -0.020 0.000 0.259 155 I C 2.065 178.260 176.117 0.130 0.000 1.194 155 I CA 1.005 62.374 61.300 0.115 0.000 1.473 155 I CB -0.544 37.506 38.000 0.083 0.000 1.096 155 I HN 0.478 nan 8.210 nan 0.000 0.443 156 G N 1.061 109.908 108.800 0.079 0.000 2.418 156 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.217 156 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.217 156 G C 1.519 176.383 174.900 -0.059 0.000 1.158 156 G CA 0.720 45.805 45.100 -0.025 0.000 0.771 156 G HN 0.375 nan 8.290 nan 0.000 0.545 157 L N -0.206 121.031 121.223 0.022 0.000 2.093 157 L HA 0.157 4.484 4.340 -0.020 0.000 0.208 157 L C 2.409 179.228 176.870 -0.084 0.000 1.085 157 L CA 1.413 56.200 54.840 -0.089 0.000 0.755 157 L CB -0.730 41.211 42.059 -0.197 0.000 0.904 157 L HN 0.225 nan 8.230 nan 0.000 0.435 158 F N 0.451 120.337 119.950 -0.107 0.000 2.095 158 F HA -0.101 4.413 4.527 -0.021 0.000 0.298 158 F C 2.168 177.903 175.800 -0.109 0.000 1.104 158 F CA 1.837 59.776 58.000 -0.101 0.000 1.232 158 F CB -1.036 37.915 39.000 -0.081 0.000 0.987 158 F HN 0.116 nan 8.300 nan 0.000 0.475 159 G N -0.360 108.294 108.800 -0.244 0.000 2.418 159 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.217 159 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.217 159 G C 1.824 176.562 174.900 -0.271 0.000 1.158 159 G CA 0.891 45.823 45.100 -0.279 0.000 0.771 159 G HN 0.660 nan 8.290 nan 0.000 0.545 160 A N 0.528 123.144 122.820 -0.339 0.000 1.902 160 A HA 0.112 4.420 4.320 -0.020 0.000 0.217 160 A C 2.417 179.813 177.584 -0.313 0.000 1.181 160 A CA 1.260 53.114 52.037 -0.305 0.000 0.623 160 A CB -0.348 18.441 19.000 -0.351 0.000 0.818 160 A HN 0.357 nan 8.150 nan 0.000 0.443 161 L N -1.060 119.943 121.223 -0.366 0.000 2.179 161 L HA -0.075 4.253 4.340 -0.020 0.000 0.208 161 L C 2.989 179.587 176.870 -0.453 0.000 1.096 161 L CA 0.790 55.413 54.840 -0.362 0.000 0.779 161 L CB -0.566 41.325 42.059 -0.279 0.000 0.922 161 L HN 0.417 nan 8.230 nan 0.000 0.443 162 A N 0.374 122.852 122.820 -0.569 0.000 2.019 162 A HA -0.130 4.178 4.320 -0.020 0.000 0.219 162 A C 2.120 179.480 177.584 -0.372 0.000 1.164 162 A CA 1.776 53.451 52.037 -0.602 0.000 0.644 162 A CB -0.646 17.846 19.000 -0.847 0.000 0.805 162 A HN 0.347 nan 8.150 nan 0.000 0.449 163 V N -3.486 116.273 119.914 -0.260 0.000 3.649 163 V HA 0.108 4.216 4.120 -0.020 0.000 0.275 163 V C 1.612 177.619 176.094 -0.146 0.000 1.281 163 V CA 1.082 63.275 62.300 -0.178 0.000 1.143 163 V CB -0.483 31.268 31.823 -0.121 0.000 0.892 163 V HN 0.408 nan 8.190 nan 0.000 0.441 164 K N 1.275 121.579 120.400 -0.159 0.000 2.063 164 K HA -0.055 4.253 4.320 -0.020 0.000 0.208 164 K C -0.085 176.489 176.600 -0.044 0.000 1.048 164 K CA 2.062 58.292 56.287 -0.095 0.000 0.928 164 K CB -1.297 31.159 32.500 -0.073 0.000 0.713 164 K HN 0.477 nan 8.250 nan 0.000 0.442 165 P HA -0.138 nan 4.420 nan 0.000 0.220 165 P C 1.260 178.546 177.300 -0.023 0.000 1.148 165 P CA 1.308 64.415 63.100 0.011 0.000 0.803 165 P CB 0.042 31.770 31.700 0.046 0.000 0.782 166 S N -1.321 114.346 115.700 -0.056 0.000 2.447 166 S HA 0.038 4.496 4.470 -0.020 0.000 0.233 166 S C 1.884 176.450 174.600 -0.057 0.000 1.006 166 S CA 1.013 59.175 58.200 -0.064 0.000 0.957 166 S CB -1.511 61.632 63.200 -0.094 0.000 0.773 166 S HN 0.283 nan 8.310 nan 0.000 0.507 167 G N 0.545 109.312 108.800 -0.054 0.000 2.184 167 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.264 167 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.264 167 G C -0.046 174.818 174.900 -0.059 0.000 0.975 167 G CA 0.582 45.653 45.100 -0.048 0.000 0.642 167 G HN 0.582 nan 8.290 nan 0.000 0.536 168 L N 1.165 122.342 121.223 -0.076 0.000 2.352 168 L HA 0.667 4.995 4.340 -0.020 0.000 0.269 168 L C 1.362 178.181 176.870 -0.084 0.000 1.034 168 L CA -0.436 54.352 54.840 -0.086 0.000 0.806 168 L CB 1.623 43.614 42.059 -0.113 0.000 1.244 168 L HN 0.349 nan 8.230 nan 0.000 0.447 169 S N -0.055 115.599 115.700 -0.075 0.000 2.600 169 S HA 0.077 4.535 4.470 -0.020 0.000 0.265 169 S C 0.827 175.393 174.600 -0.057 0.000 1.325 169 S CA -0.359 57.811 58.200 -0.049 0.000 1.002 169 S CB 0.524 63.701 63.200 -0.038 0.000 0.921 169 S HN 0.549 nan 8.310 nan 0.000 0.554 170 F N 1.192 121.048 119.950 -0.156 0.000 2.126 170 F HA -0.100 4.414 4.527 -0.021 0.000 0.299 170 F C 2.495 178.181 175.800 -0.191 0.000 1.096 170 F CA 2.248 60.139 58.000 -0.181 0.000 1.255 170 F CB -0.406 38.485 39.000 -0.180 0.000 0.997 170 F HN 0.947 nan 8.300 nan 0.000 0.479 171 E N -0.377 119.787 120.200 -0.061 0.000 2.077 171 E HA -0.319 4.018 4.350 -0.020 0.000 0.193 171 E C 2.209 178.658 176.600 -0.252 0.000 0.989 171 E CA 1.331 57.639 56.400 -0.153 0.000 0.800 171 E CB -0.288 29.400 29.700 -0.021 0.000 0.746 171 E HN 0.453 nan 8.360 nan 0.000 0.452 172 Q N 0.494 120.185 119.800 -0.182 0.000 2.124 172 Q HA -0.092 4.236 4.340 -0.020 0.000 0.202 172 Q C 1.799 177.650 176.000 -0.249 0.000 0.977 172 Q CA 1.894 57.592 55.803 -0.175 0.000 0.850 172 Q CB -0.397 28.271 28.738 -0.116 0.000 0.901 172 Q HN 0.359 nan 8.270 nan 0.000 0.429 173 A N -0.112 122.520 122.820 -0.313 0.000 1.873 173 A HA -0.164 4.144 4.320 -0.020 0.000 0.215 173 A C 2.075 179.376 177.584 -0.472 0.000 1.186 173 A CA 1.753 53.581 52.037 -0.349 0.000 0.616 173 A CB -0.653 18.129 19.000 -0.364 0.000 0.823 173 A HN 0.508 nan 8.150 nan 0.000 0.442 174 M N -0.021 119.156 119.600 -0.705 0.000 2.108 174 M HA -0.210 4.258 4.480 -0.020 0.000 0.261 174 M C 2.134 177.875 176.300 -0.930 0.000 1.066 174 M CA 2.003 56.754 55.300 -0.915 0.000 1.107 174 M CB -0.615 31.277 32.600 -1.180 0.000 1.356 174 M HN 0.537 nan 8.290 nan 0.000 0.406 175 Q N -1.543 117.862 119.800 -0.657 0.000 2.050 175 Q HA -0.147 4.180 4.340 -0.020 0.000 0.202 175 Q C 1.927 177.795 176.000 -0.221 0.000 0.980 175 Q CA 2.159 57.746 55.803 -0.360 0.000 0.840 175 Q CB -0.392 28.258 28.738 -0.145 0.000 0.898 175 Q HN 0.519 nan 8.270 nan 0.000 0.424 176 T N 0.365 114.794 114.554 -0.210 0.000 2.857 176 T HA -0.028 4.310 4.350 -0.020 0.000 0.266 176 T C 1.597 176.222 174.700 -0.126 0.000 1.048 176 T CA 0.934 62.952 62.100 -0.137 0.000 1.139 176 T CB 0.021 68.816 68.868 -0.123 0.000 0.874 176 T HN 0.194 nan 8.240 nan 0.000 0.455 177 R N -0.245 120.150 120.500 -0.175 0.000 2.265 177 R HA 0.269 4.596 4.340 -0.020 0.000 0.194 177 R C 1.522 177.769 176.300 -0.088 0.000 0.931 177 R CA 0.283 56.307 56.100 -0.126 0.000 1.032 177 R CB 0.417 30.630 30.300 -0.145 0.000 0.980 177 R HN 0.226 nan 8.270 nan 0.000 0.497 178 V N -0.962 118.866 119.914 -0.143 0.000 3.054 178 V HA 0.023 4.130 4.120 -0.020 0.000 0.227 178 V C 1.387 177.551 176.094 0.116 0.000 1.252 178 V CA 0.453 62.744 62.300 -0.015 0.000 1.279 178 V CB -0.297 31.486 31.823 -0.067 0.000 1.118 178 V HN -0.029 nan 8.190 nan 0.000 0.504 179 F N 1.555 121.435 119.950 -0.117 0.000 2.075 179 F HA -0.139 4.376 4.527 -0.021 0.000 0.297 179 F C 2.614 178.337 175.800 -0.127 0.000 1.113 179 F CA 1.476 59.376 58.000 -0.168 0.000 1.218 179 F CB -1.254 37.567 39.000 -0.299 0.000 0.984 179 F HN 0.199 nan 8.300 nan 0.000 0.472 180 Q N -0.220 119.628 119.800 0.079 0.000 2.050 180 Q HA -0.151 4.177 4.340 -0.020 0.000 0.202 180 Q C -0.310 175.700 176.000 0.018 0.000 0.980 180 Q CA 1.756 57.566 55.803 0.012 0.000 0.840 180 Q CB -1.504 27.223 28.738 -0.018 0.000 0.898 180 Q HN 0.278 nan 8.270 nan 0.000 0.424 181 P HA -0.144 nan 4.420 nan 0.000 0.218 181 P C 0.669 178.001 177.300 0.052 0.000 1.148 181 P CA 1.211 64.329 63.100 0.031 0.000 0.822 181 P CB 0.053 31.772 31.700 0.032 0.000 0.784 182 L N -1.410 119.868 121.223 0.092 0.000 2.611 182 L HA 0.150 4.478 4.340 -0.020 0.000 0.229 182 L C 0.241 177.155 176.870 0.075 0.000 1.137 182 L CA -0.003 54.905 54.840 0.113 0.000 0.901 182 L CB -0.500 41.693 42.059 0.224 0.000 1.098 182 L HN -0.073 nan 8.230 nan 0.000 0.456 183 K N 0.369 120.789 120.400 0.034 0.000 3.117 183 K HA -0.164 4.143 4.320 -0.020 0.000 0.269 183 K C -0.238 176.340 176.600 -0.038 0.000 1.098 183 K CA 0.713 56.997 56.287 -0.005 0.000 0.785 183 K CB -2.338 30.166 32.500 0.008 0.000 1.242 183 K HN 0.373 nan 8.250 nan 0.000 0.491 184 L N 1.025 122.202 121.223 -0.077 0.000 2.422 184 L HA 0.178 4.505 4.340 -0.020 0.000 0.256 184 L C 1.044 177.664 176.870 -0.416 0.000 1.202 184 L CA -0.161 54.549 54.840 -0.217 0.000 1.119 184 L CB -0.221 41.673 42.059 -0.275 0.000 1.383 184 L HN 0.150 nan 8.230 nan 0.000 0.411 185 N N -0.287 118.206 118.700 -0.345 0.000 2.398 185 N HA -0.016 4.712 4.740 -0.020 0.000 0.188 185 N C 0.170 175.061 175.510 -1.032 0.000 1.122 185 N CA 0.320 53.035 53.050 -0.557 0.000 0.866 185 N CB 0.240 38.517 38.487 -0.351 0.000 0.970 185 N HN 0.529 nan 8.380 nan 0.000 0.462 186 H N -1.172 117.517 119.070 -0.635 0.000 2.562 186 H HA 0.290 4.834 4.556 -0.021 0.000 0.249 186 H C -0.871 173.874 175.328 -0.971 0.000 1.195 186 H CA -0.185 55.484 56.048 -0.631 0.000 0.938 186 H CB 0.599 30.263 29.762 -0.164 0.000 1.891 186 H HN -0.108 nan 8.280 nan 0.000 0.595 187 T N 0.472 114.140 114.554 -1.477 0.000 2.812 187 T HA 0.378 4.716 4.350 -0.020 0.000 0.282 187 T C -1.019 172.718 174.700 -1.605 0.000 0.990 187 T CA -0.620 60.637 62.100 -1.405 0.000 0.960 187 T CB 1.082 69.051 68.868 -1.498 0.000 0.948 187 T HN 0.280 nan 8.240 nan 0.000 0.438 188 W N 1.827 122.803 121.300 -0.541 0.000 3.127 188 W HA 0.579 5.228 4.660 -0.019 0.000 0.330 188 W C 0.513 176.902 176.519 -0.217 0.000 1.187 188 W CA -0.849 56.309 57.345 -0.310 0.000 1.198 188 W CB 1.058 30.340 29.460 -0.297 0.000 1.408 188 W HN 0.476 nan 8.180 nan 0.000 0.529 189 I N 1.282 121.948 120.570 0.160 0.000 2.731 189 I HA 0.023 4.180 4.170 -0.020 0.000 0.260 189 I C -0.082 176.039 176.117 0.007 0.000 1.138 189 I CA 0.639 61.975 61.300 0.061 0.000 1.461 189 I CB 0.017 38.067 38.000 0.084 0.000 1.128 189 I HN 0.373 nan 8.210 nan 0.000 0.438 190 N N -0.017 118.698 118.700 0.026 0.000 2.442 190 N HA 0.303 5.030 4.740 -0.020 0.000 0.274 190 N C -0.936 174.463 175.510 -0.185 0.000 1.002 190 N CA -0.368 52.637 53.050 -0.074 0.000 0.910 190 N CB 2.494 40.946 38.487 -0.058 0.000 1.244 190 N HN -0.230 nan 8.380 nan 0.000 0.492 191 V N 3.724 123.436 119.914 -0.337 0.000 2.446 191 V HA 0.183 4.290 4.120 -0.020 0.000 0.276 191 V C -1.769 173.991 176.094 -0.557 0.000 1.030 191 V CA -1.072 60.860 62.300 -0.614 0.000 1.033 191 V CB 0.067 31.469 31.823 -0.702 0.000 0.993 191 V HN 0.589 nan 8.190 nan 0.000 0.477 192 P HA 0.227 nan 4.420 nan 0.000 0.272 192 P C -2.084 174.991 177.300 -0.374 0.000 1.223 192 P CA -1.512 61.270 63.100 -0.530 0.000 0.784 192 P CB 0.153 31.450 31.700 -0.672 0.000 0.923 193 P HA -0.212 nan 4.420 nan 0.000 0.216 193 P C 1.179 178.396 177.300 -0.139 0.000 1.150 193 P CA 1.881 64.894 63.100 -0.145 0.000 0.843 193 P CB -0.335 31.307 31.700 -0.097 0.000 0.787 194 A N -0.214 122.505 122.820 -0.167 0.000 2.070 194 A HA -0.164 4.143 4.320 -0.020 0.000 0.220 194 A C 1.794 179.304 177.584 -0.123 0.000 1.159 194 A CA 1.415 53.379 52.037 -0.122 0.000 0.656 194 A CB -0.672 18.260 19.000 -0.112 0.000 0.800 194 A HN 0.122 nan 8.150 nan 0.000 0.453 195 E N -0.329 119.737 120.200 -0.223 0.000 2.481 195 E HA 0.020 4.358 4.350 -0.020 0.000 0.198 195 E C 1.165 177.691 176.600 -0.123 0.000 1.027 195 E CA 0.117 56.406 56.400 -0.185 0.000 0.900 195 E CB -0.129 29.339 29.700 -0.386 0.000 0.993 195 E HN 0.744 nan 8.360 nan 0.000 0.482 196 E N 1.564 121.702 120.200 -0.102 0.000 2.160 196 E HA -0.215 4.123 4.350 -0.020 0.000 0.195 196 E C 1.894 178.519 176.600 0.041 0.000 0.991 196 E CA 1.269 57.664 56.400 -0.009 0.000 0.810 196 E CB -0.176 29.526 29.700 0.004 0.000 0.742 196 E HN 0.292 nan 8.360 nan 0.000 0.466 197 K N 0.411 120.828 120.400 0.028 0.000 2.281 197 K HA -0.158 4.150 4.320 -0.020 0.000 0.203 197 K C 1.054 177.689 176.600 0.058 0.000 1.046 197 K CA 1.728 58.044 56.287 0.049 0.000 0.938 197 K CB -0.173 32.348 32.500 0.036 0.000 0.737 197 K HN 0.068 nan 8.250 nan 0.000 0.458 198 N N -0.635 118.095 118.700 0.050 0.000 2.236 198 N HA 0.024 4.752 4.740 -0.020 0.000 0.196 198 N C -0.958 174.600 175.510 0.079 0.000 1.114 198 N CA -0.414 52.669 53.050 0.054 0.000 0.859 198 N CB 0.330 38.846 38.487 0.047 0.000 0.982 198 N HN 0.204 nan 8.380 nan 0.000 0.493 199 Y N 2.149 122.386 120.300 -0.104 0.000 2.504 199 Y HA 0.364 4.904 4.550 -0.017 0.000 0.351 199 Y C 0.319 176.128 175.900 -0.151 0.000 0.988 199 Y CA -1.367 56.629 58.100 -0.175 0.000 1.239 199 Y CB 0.276 38.566 38.460 -0.283 0.000 1.128 199 Y HN -0.014 nan 8.280 nan 0.000 0.525 200 A N 6.034 128.901 122.820 0.079 0.000 2.466 200 A HA 0.013 4.320 4.320 -0.020 0.000 0.238 200 A C -1.103 176.467 177.584 -0.023 0.000 1.074 200 A CA -0.176 51.872 52.037 0.018 0.000 0.774 200 A CB 0.289 19.243 19.000 -0.078 0.000 1.015 200 A HN 0.927 nan 8.150 nan 0.000 0.498 201 W N 0.329 121.650 121.300 0.034 0.000 2.316 201 W HA 0.496 5.154 4.660 -0.005 0.000 0.321 201 W C 0.854 177.096 176.519 -0.462 0.000 1.203 201 W CA 0.513 57.693 57.345 -0.275 0.000 1.214 201 W CB 1.250 30.405 29.460 -0.509 0.000 1.169 201 W HN 0.932 nan 8.180 nan 0.000 0.561 202 G N 1.324 109.922 108.800 -0.336 0.000 2.476 202 G HA2 0.501 4.449 3.960 -0.020 0.000 0.286 202 G HA3 0.501 4.449 3.960 -0.020 0.000 0.286 202 G C -2.125 172.377 174.900 -0.663 0.000 1.177 202 G CA -0.459 44.171 45.100 -0.784 0.000 0.870 202 G HN 0.417 nan 8.290 nan 0.000 0.528 203 Y N -0.307 119.912 120.300 -0.135 0.000 2.338 203 Y HA 0.548 5.084 4.550 -0.023 0.000 0.333 203 Y C 0.443 176.338 175.900 -0.008 0.000 0.968 203 Y CA -0.800 57.276 58.100 -0.040 0.000 1.123 203 Y CB 2.308 40.749 38.460 -0.032 0.000 1.165 203 Y HN 0.489 nan 8.280 nan 0.000 0.452 204 R N 2.868 123.425 120.500 0.096 0.000 2.483 204 R HA 0.278 4.606 4.340 -0.020 0.000 0.303 204 R C -0.750 175.595 176.300 0.074 0.000 0.987 204 R CA -0.365 55.784 56.100 0.082 0.000 0.881 204 R CB 0.745 31.080 30.300 0.059 0.000 1.177 204 R HN 0.754 nan 8.270 nan 0.000 0.451 205 E N 2.698 122.941 120.200 0.072 0.000 2.389 205 E HA -0.231 4.107 4.350 -0.020 0.000 0.243 205 E C 0.577 177.210 176.600 0.055 0.000 1.154 205 E CA 1.406 57.837 56.400 0.051 0.000 0.723 205 E CB -1.458 28.263 29.700 0.035 0.000 1.261 205 E HN 1.185 nan 8.360 nan 0.000 0.390 206 G N -1.012 107.841 108.800 0.090 0.000 2.212 206 G HA2 -0.352 3.595 3.960 -0.020 0.000 0.266 206 G HA3 -0.352 3.595 3.960 -0.020 0.000 0.266 206 G C 0.231 175.223 174.900 0.153 0.000 0.978 206 G CA 0.899 46.059 45.100 0.100 0.000 0.632 206 G HN 0.172 nan 8.290 nan 0.000 0.537 207 K N 0.796 121.258 120.400 0.104 0.000 2.156 207 K HA 0.732 5.040 4.320 -0.020 0.000 0.271 207 K C 0.441 176.991 176.600 -0.083 0.000 0.995 207 K CA 0.066 56.365 56.287 0.020 0.000 0.890 207 K CB 1.580 34.066 32.500 -0.023 0.000 1.073 207 K HN 0.651 nan 8.250 nan 0.000 0.454 208 A N 2.367 125.032 122.820 -0.259 0.000 2.409 208 A HA 0.431 4.739 4.320 -0.020 0.000 0.267 208 A C 0.113 177.529 177.584 -0.280 0.000 1.127 208 A CA -0.431 51.259 52.037 -0.579 0.000 0.795 208 A CB -0.166 18.317 19.000 -0.861 0.000 1.061 208 A HN 0.520 nan 8.150 nan 0.000 0.502 209 V N 0.985 120.844 119.914 -0.092 0.000 3.049 209 V HA 0.692 4.800 4.120 -0.020 0.000 0.309 209 V C -0.770 175.431 176.094 0.177 0.000 1.148 209 V CA -0.828 61.526 62.300 0.091 0.000 0.990 209 V CB 1.293 33.154 31.823 0.063 0.000 1.039 209 V HN 0.954 nan 8.190 nan 0.000 0.430 210 H N 0.647 119.841 119.070 0.208 0.000 2.679 210 H HA 0.682 5.228 4.556 -0.017 0.000 0.367 210 H C -0.488 174.929 175.328 0.148 0.000 1.162 210 H CA -0.979 55.127 56.048 0.098 0.000 1.181 210 H CB 2.310 31.995 29.762 -0.128 0.000 1.693 210 H HN 0.801 nan 8.280 nan 0.000 0.538 211 V N 2.913 123.010 119.914 0.306 0.000 2.694 211 V HA 0.000 4.108 4.120 -0.020 0.000 0.306 211 V C 0.075 176.286 176.094 0.195 0.000 1.054 211 V CA 0.263 62.701 62.300 0.229 0.000 1.161 211 V CB 0.620 32.581 31.823 0.230 0.000 0.916 211 V HN 0.867 nan 8.190 nan 0.000 0.490 212 S N 6.843 122.643 115.700 0.167 0.000 2.646 212 S HA 0.670 5.127 4.470 -0.020 0.000 0.276 212 S C -2.523 172.163 174.600 0.144 0.000 1.222 212 S CA -1.273 57.009 58.200 0.137 0.000 1.014 212 S CB 1.135 64.397 63.200 0.104 0.000 0.991 212 S HN 0.735 nan 8.310 nan 0.000 0.533 213 P HA 0.508 nan 4.420 nan 0.000 0.269 213 P C -0.020 177.331 177.300 0.086 0.000 1.209 213 P CA 0.026 63.170 63.100 0.074 0.000 0.776 213 P CB 0.400 32.124 31.700 0.040 0.000 0.876 214 G N 0.087 108.930 108.800 0.073 0.000 2.646 214 G HA2 0.559 4.507 3.960 -0.020 0.000 0.291 214 G HA3 0.559 4.507 3.960 -0.020 0.000 0.291 214 G C -1.424 173.477 174.900 0.002 0.000 1.445 214 G CA -0.509 44.636 45.100 0.076 0.000 0.814 214 G HN 0.539 nan 8.290 nan 0.000 0.495 215 A N 0.300 123.108 122.820 -0.019 0.000 2.511 215 A HA 0.551 4.859 4.320 -0.020 0.000 0.242 215 A C 1.409 178.944 177.584 -0.081 0.000 1.069 215 A CA 0.463 52.466 52.037 -0.056 0.000 0.763 215 A CB -0.346 18.615 19.000 -0.065 0.000 1.001 215 A HN 1.753 nan 8.150 nan 0.000 0.498 216 L N 0.286 121.427 121.223 -0.136 0.000 4.179 216 L HA -0.322 4.006 4.340 -0.020 0.000 0.418 216 L C 1.214 177.874 176.870 -0.350 0.000 1.168 216 L CA 0.693 55.404 54.840 -0.214 0.000 0.972 216 L CB -1.771 40.224 42.059 -0.106 0.000 2.005 216 L HN 1.009 nan 8.230 nan 0.000 0.935 217 D N 0.293 120.443 120.400 -0.416 0.000 2.117 217 D HA -0.137 4.491 4.640 -0.020 0.000 0.198 217 D C 1.967 177.843 176.300 -0.706 0.000 0.982 217 D CA 1.427 54.898 54.000 -0.881 0.000 0.828 217 D CB -0.118 40.327 40.800 -0.591 0.000 0.967 217 D HN 0.437 nan 8.370 nan 0.000 0.464 218 A N 0.806 123.377 122.820 -0.415 0.000 1.908 218 A HA -0.230 4.078 4.320 -0.020 0.000 0.218 218 A C 2.102 179.499 177.584 -0.311 0.000 1.181 218 A CA 1.985 53.867 52.037 -0.259 0.000 0.627 218 A CB -0.676 18.258 19.000 -0.110 0.000 0.818 218 A HN 0.229 nan 8.150 nan 0.000 0.445 219 E N -0.525 119.304 120.200 -0.619 0.000 2.152 219 E HA 0.142 4.480 4.350 -0.020 0.000 0.192 219 E C 1.901 178.368 176.600 -0.221 0.000 0.983 219 E CA 1.225 57.233 56.400 -0.652 0.000 0.818 219 E CB -0.196 29.012 29.700 -0.819 0.000 0.758 219 E HN 0.602 nan 8.360 nan 0.000 0.467 220 A N -0.591 122.094 122.820 -0.225 0.000 2.127 220 A HA 0.135 4.442 4.320 -0.020 0.000 0.204 220 A C 0.779 178.435 177.584 0.121 0.000 1.243 220 A CA 0.423 52.450 52.037 -0.016 0.000 0.887 220 A CB 0.077 19.124 19.000 0.079 0.000 0.933 220 A HN 0.391 nan 8.150 nan 0.000 0.479 221 Y N -4.439 115.880 120.300 0.032 0.000 3.022 221 Y HA 0.452 4.990 4.550 -0.021 0.000 0.275 221 Y C 0.839 176.760 175.900 0.035 0.000 1.071 221 Y CA -0.384 57.750 58.100 0.056 0.000 1.276 221 Y CB -0.380 38.119 38.460 0.065 0.000 1.325 221 Y HN -0.000 nan 8.280 nan 0.000 0.594 222 G N 0.889 109.611 108.800 -0.129 0.000 3.337 222 G HA2 0.401 4.349 3.960 -0.020 0.000 0.246 222 G HA3 0.401 4.349 3.960 -0.020 0.000 0.246 222 G C -0.339 174.529 174.900 -0.054 0.000 1.131 222 G CA 0.008 45.057 45.100 -0.083 0.000 0.773 222 G HN 0.103 nan 8.290 nan 0.000 0.544 223 V N 0.513 120.400 119.914 -0.044 0.000 2.607 223 V HA 0.411 4.519 4.120 -0.020 0.000 0.289 223 V C -0.228 175.780 176.094 -0.143 0.000 1.053 223 V CA -0.415 61.811 62.300 -0.123 0.000 0.996 223 V CB 1.518 33.200 31.823 -0.236 0.000 0.995 223 V HN 0.151 nan 8.190 nan 0.000 0.476 224 K N 2.309 122.590 120.400 -0.197 0.000 2.270 224 K HA 0.791 5.098 4.320 -0.020 0.000 0.255 224 K C -0.521 175.960 176.600 -0.197 0.000 0.936 224 K CA -0.177 55.991 56.287 -0.199 0.000 0.809 224 K CB 1.984 34.286 32.500 -0.330 0.000 1.131 224 K HN 0.706 nan 8.250 nan 0.000 0.427 225 S N 0.087 115.731 115.700 -0.093 0.000 2.656 225 S HA 0.612 5.070 4.470 -0.020 0.000 0.273 225 S C -1.224 173.426 174.600 0.084 0.000 1.168 225 S CA -0.719 57.419 58.200 -0.103 0.000 0.817 225 S CB 0.973 64.075 63.200 -0.163 0.000 1.146 225 S HN 0.683 nan 8.310 nan 0.000 0.475 226 T N 0.081 114.671 114.554 0.060 0.000 2.936 226 T HA 0.529 4.867 4.350 -0.020 0.000 0.282 226 T C 1.225 176.006 174.700 0.134 0.000 1.003 226 T CA -0.540 61.643 62.100 0.139 0.000 1.005 226 T CB 0.844 69.734 68.868 0.037 0.000 1.097 226 T HN 0.438 nan 8.240 nan 0.000 0.532 227 I N 0.739 121.401 120.570 0.153 0.000 2.361 227 I HA -0.045 4.113 4.170 -0.020 0.000 0.251 227 I C 2.296 178.494 176.117 0.136 0.000 1.133 227 I CA 1.451 62.843 61.300 0.154 0.000 1.413 227 I CB -0.571 37.538 38.000 0.181 0.000 1.073 227 I HN 0.816 nan 8.210 nan 0.000 0.424 228 E N -0.105 120.058 120.200 -0.062 0.000 2.046 228 E HA -0.209 4.129 4.350 -0.020 0.000 0.190 228 E C 1.668 178.318 176.600 0.083 0.000 0.982 228 E CA 1.368 57.726 56.400 -0.069 0.000 0.800 228 E CB -0.174 29.370 29.700 -0.260 0.000 0.756 228 E HN 0.460 nan 8.360 nan 0.000 0.449 229 D N 0.168 120.592 120.400 0.039 0.000 2.144 229 D HA -0.111 4.516 4.640 -0.020 0.000 0.200 229 D C 1.805 178.197 176.300 0.154 0.000 0.978 229 D CA 0.873 54.902 54.000 0.048 0.000 0.833 229 D CB 0.018 40.774 40.800 -0.073 0.000 0.961 229 D HN 0.060 nan 8.370 nan 0.000 0.470 230 M N 0.209 119.920 119.600 0.184 0.000 2.175 230 M HA 0.012 4.480 4.480 -0.020 0.000 0.264 230 M C 2.192 178.666 176.300 0.291 0.000 1.063 230 M CA 0.647 56.118 55.300 0.284 0.000 1.119 230 M CB -1.047 31.703 32.600 0.249 0.000 1.377 230 M HN -0.020 nan 8.290 nan 0.000 0.415 231 A N -0.243 122.728 122.820 0.251 0.000 1.933 231 A HA -0.181 4.127 4.320 -0.020 0.000 0.218 231 A C 2.380 180.044 177.584 0.133 0.000 1.175 231 A CA 1.768 53.922 52.037 0.194 0.000 0.628 231 A CB -0.664 18.494 19.000 0.263 0.000 0.814 231 A HN 0.462 nan 8.150 nan 0.000 0.444 232 R N -1.361 119.238 120.500 0.165 0.000 2.092 232 R HA -0.153 4.175 4.340 -0.020 0.000 0.231 232 R C 2.125 178.537 176.300 0.187 0.000 1.119 232 R CA 1.420 57.598 56.100 0.130 0.000 0.970 232 R CB -0.363 30.012 30.300 0.126 0.000 0.864 232 R HN 0.835 nan 8.270 nan 0.000 0.440 233 W N 0.386 121.708 121.300 0.037 0.000 2.358 233 W HA -0.189 4.460 4.660 -0.020 0.000 0.303 233 W C 1.364 177.834 176.519 -0.081 0.000 1.208 233 W CA 1.106 58.467 57.345 0.027 0.000 1.274 233 W CB -0.016 29.505 29.460 0.102 0.000 1.138 233 W HN -0.037 nan 8.180 nan 0.000 0.515 234 V N 1.404 121.285 119.914 -0.055 0.000 2.343 234 V HA -0.341 3.767 4.120 -0.020 0.000 0.247 234 V C 2.405 178.190 176.094 -0.515 0.000 1.051 234 V CA 2.258 64.312 62.300 -0.409 0.000 1.036 234 V CB -1.031 30.671 31.823 -0.202 0.000 0.654 234 V HN 0.236 nan 8.190 nan 0.000 0.451 235 Q N -0.196 119.445 119.800 -0.266 0.000 2.096 235 Q HA -0.202 4.125 4.340 -0.020 0.000 0.204 235 Q C 2.471 178.295 176.000 -0.293 0.000 0.982 235 Q CA 2.046 57.699 55.803 -0.250 0.000 0.850 235 Q CB -0.293 28.368 28.738 -0.128 0.000 0.901 235 Q HN 0.607 nan 8.270 nan 0.000 0.422 236 S N 0.815 116.363 115.700 -0.253 0.000 2.382 236 S HA -0.084 4.374 4.470 -0.020 0.000 0.228 236 S C 1.500 175.857 174.600 -0.405 0.000 1.027 236 S CA 0.912 58.969 58.200 -0.238 0.000 0.991 236 S CB -0.155 62.987 63.200 -0.097 0.000 0.823 236 S HN 0.375 nan 8.310 nan 0.000 0.469 237 N N 0.948 119.237 118.700 -0.685 0.000 2.416 237 N HA 0.151 4.879 4.740 -0.020 0.000 0.177 237 N C 1.512 176.520 175.510 -0.838 0.000 1.036 237 N CA 0.423 52.972 53.050 -0.836 0.000 0.901 237 N CB -0.059 37.706 38.487 -1.204 0.000 0.976 237 N HN 0.337 nan 8.380 nan 0.000 0.444 238 L N 1.300 122.025 121.223 -0.829 0.000 2.131 238 L HA -0.048 4.280 4.340 -0.020 0.000 0.206 238 L C 1.273 177.959 176.870 -0.306 0.000 1.087 238 L CA 0.957 55.464 54.840 -0.555 0.000 0.767 238 L CB 0.008 41.792 42.059 -0.458 0.000 0.917 238 L HN 0.073 nan 8.230 nan 0.000 0.441 239 K N 0.218 120.453 120.400 -0.275 0.000 2.842 239 K HA 0.289 4.597 4.320 -0.020 0.000 0.176 239 K C -2.151 174.356 176.600 -0.155 0.000 1.080 239 K CA -1.097 55.082 56.287 -0.181 0.000 0.954 239 K CB -0.113 32.296 32.500 -0.151 0.000 1.203 239 K HN -0.049 nan 8.250 nan 0.000 0.611 240 P HA -0.138 nan 4.420 nan 0.000 0.222 240 P C 1.124 178.380 177.300 -0.074 0.000 1.147 240 P CA 0.643 63.675 63.100 -0.113 0.000 0.790 240 P CB 0.107 31.744 31.700 -0.104 0.000 0.780 241 L N -0.361 120.819 121.223 -0.072 0.000 2.362 241 L HA -0.087 4.241 4.340 -0.020 0.000 0.219 241 L C 2.557 179.398 176.870 -0.048 0.000 1.134 241 L CA 1.646 56.454 54.840 -0.054 0.000 0.807 241 L CB -1.567 40.461 42.059 -0.052 0.000 0.927 241 L HN 0.020 nan 8.230 nan 0.000 0.447 242 D N 0.507 120.873 120.400 -0.057 0.000 2.363 242 D HA 0.136 4.764 4.640 -0.020 0.000 0.220 242 D C 0.990 177.268 176.300 -0.036 0.000 0.994 242 D CA 0.155 54.127 54.000 -0.048 0.000 0.890 242 D CB -0.218 40.547 40.800 -0.058 0.000 0.906 242 D HN 0.254 nan 8.370 nan 0.000 0.530 243 I N 1.534 122.083 120.570 -0.034 0.000 2.471 243 I HA 0.092 4.249 4.170 -0.020 0.000 0.286 243 I C 0.876 176.986 176.117 -0.012 0.000 1.079 243 I CA -0.544 60.745 61.300 -0.017 0.000 1.398 243 I CB 1.398 39.390 38.000 -0.012 0.000 1.403 243 I HN 0.115 nan 8.210 nan 0.000 0.530 244 N N 4.197 122.893 118.700 -0.007 0.000 2.300 244 N HA -0.069 4.659 4.740 -0.020 0.000 0.179 244 N C 0.109 175.617 175.510 -0.004 0.000 1.016 244 N CA 0.683 53.729 53.050 -0.007 0.000 0.876 244 N CB 0.052 38.535 38.487 -0.006 0.000 0.979 244 N HN 0.559 nan 8.380 nan 0.000 0.432 245 E N 1.440 121.641 120.200 0.001 0.000 2.292 245 E HA 0.113 4.451 4.350 -0.020 0.000 0.265 245 E C 1.217 177.819 176.600 0.002 0.000 1.093 245 E CA 0.055 56.456 56.400 0.002 0.000 0.922 245 E CB 0.482 30.186 29.700 0.007 0.000 1.001 245 E HN 0.247 nan 8.360 nan 0.000 0.444 246 K N 2.499 122.899 120.400 -0.001 0.000 2.020 246 K HA -0.221 4.087 4.320 -0.020 0.000 0.212 246 K C 2.045 178.648 176.600 0.005 0.000 1.050 246 K CA 2.427 58.714 56.287 -0.000 0.000 0.929 246 K CB -1.616 30.883 32.500 -0.002 0.000 0.714 246 K HN 0.683 nan 8.250 nan 0.000 0.443 247 T N -1.079 113.479 114.554 0.006 0.000 2.995 247 T HA -0.013 4.325 4.350 -0.020 0.000 0.269 247 T C 1.953 176.666 174.700 0.021 0.000 1.091 247 T CA 1.229 63.336 62.100 0.011 0.000 1.128 247 T CB -0.098 68.774 68.868 0.006 0.000 0.891 247 T HN 0.232 nan 8.240 nan 0.000 0.492 248 L N 1.049 122.285 121.223 0.022 0.000 2.072 248 L HA 0.156 4.484 4.340 -0.020 0.000 0.205 248 L C 2.762 179.655 176.870 0.038 0.000 1.079 248 L CA 1.697 56.561 54.840 0.041 0.000 0.752 248 L CB -1.000 41.087 42.059 0.048 0.000 0.906 248 L HN 0.349 nan 8.230 nan 0.000 0.436 249 Q N -0.829 118.981 119.800 0.018 0.000 2.061 249 Q HA -0.307 4.021 4.340 -0.020 0.000 0.204 249 Q C 2.311 178.315 176.000 0.006 0.000 0.984 249 Q CA 2.271 58.075 55.803 0.001 0.000 0.846 249 Q CB -0.218 28.515 28.738 -0.008 0.000 0.902 249 Q HN 0.708 nan 8.270 nan 0.000 0.421 250 Q N -0.856 118.953 119.800 0.015 0.000 2.084 250 Q HA -0.133 4.195 4.340 -0.020 0.000 0.202 250 Q C 1.960 177.987 176.000 0.045 0.000 0.978 250 Q CA 1.500 57.316 55.803 0.023 0.000 0.844 250 Q CB -0.343 28.408 28.738 0.023 0.000 0.898 250 Q HN 0.550 nan 8.270 nan 0.000 0.426 251 G N 0.946 109.781 108.800 0.058 0.000 2.418 251 G HA2 -0.243 3.704 3.960 -0.020 0.000 0.217 251 G HA3 -0.243 3.704 3.960 -0.020 0.000 0.217 251 G C 1.385 176.352 174.900 0.111 0.000 1.158 251 G CA 0.880 46.035 45.100 0.091 0.000 0.771 251 G HN 0.361 nan 8.290 nan 0.000 0.545 252 I N 0.247 120.865 120.570 0.080 0.000 2.179 252 I HA -0.246 3.912 4.170 -0.020 0.000 0.242 252 I C 3.043 179.191 176.117 0.053 0.000 1.088 252 I CA 1.327 62.663 61.300 0.059 0.000 1.357 252 I CB -0.299 37.683 38.000 -0.031 0.000 1.051 252 I HN 0.243 nan 8.210 nan 0.000 0.409 253 Q N 0.481 120.297 119.800 0.026 0.000 2.096 253 Q HA -0.191 4.137 4.340 -0.020 0.000 0.204 253 Q C 2.365 178.399 176.000 0.056 0.000 0.982 253 Q CA 1.436 57.248 55.803 0.015 0.000 0.850 253 Q CB -0.176 28.560 28.738 -0.004 0.000 0.901 253 Q HN 0.520 nan 8.270 nan 0.000 0.422 254 L N -0.018 121.262 121.223 0.096 0.000 2.131 254 L HA -0.160 4.168 4.340 -0.020 0.000 0.210 254 L C 2.376 179.399 176.870 0.254 0.000 1.092 254 L CA 0.837 55.772 54.840 0.158 0.000 0.759 254 L CB -0.508 41.652 42.059 0.169 0.000 0.903 254 L HN 0.221 nan 8.230 nan 0.000 0.435 255 A N -0.905 122.062 122.820 0.245 0.000 2.066 255 A HA -0.159 4.149 4.320 -0.020 0.000 0.218 255 A C 2.049 179.860 177.584 0.379 0.000 1.157 255 A CA 1.035 53.273 52.037 0.335 0.000 0.670 255 A CB -0.218 19.012 19.000 0.383 0.000 0.804 255 A HN 0.481 nan 8.150 nan 0.000 0.453 256 Q N -0.014 119.922 119.800 0.227 0.000 2.280 256 Q HA 0.188 4.515 4.340 -0.020 0.000 0.201 256 Q C -0.118 175.905 176.000 0.039 0.000 0.890 256 Q CA -0.320 55.556 55.803 0.120 0.000 0.947 256 Q CB 0.390 29.119 28.738 -0.015 0.000 1.081 256 Q HN 0.500 nan 8.270 nan 0.000 0.502 257 S N 0.822 116.534 115.700 0.020 0.000 2.593 257 S HA 0.229 4.687 4.470 -0.020 0.000 0.269 257 S C 0.078 174.491 174.600 -0.313 0.000 1.334 257 S CA -0.162 57.892 58.200 -0.242 0.000 1.015 257 S CB 0.604 63.526 63.200 -0.463 0.000 0.912 257 S HN 0.227 nan 8.310 nan 0.000 0.541 258 R N 1.377 121.648 120.500 -0.382 0.000 2.215 258 R HA 0.248 4.576 4.340 -0.020 0.000 0.336 258 R C -0.394 175.727 176.300 -0.299 0.000 0.996 258 R CA -0.140 55.849 56.100 -0.186 0.000 0.847 258 R CB 0.449 30.620 30.300 -0.215 0.000 1.127 258 R HN 0.693 nan 8.270 nan 0.000 0.465 259 Y N 0.686 120.992 120.300 0.011 0.000 2.479 259 Y HA 0.141 4.679 4.550 -0.020 0.000 0.283 259 Y C 0.102 175.688 175.900 -0.523 0.000 1.109 259 Y CA 0.286 58.234 58.100 -0.254 0.000 1.239 259 Y CB 0.578 38.908 38.460 -0.216 0.000 1.108 259 Y HN 0.462 nan 8.280 nan 0.000 0.548 260 W N -0.304 121.171 121.300 0.292 0.000 3.167 260 W HA 0.527 5.174 4.660 -0.020 0.000 0.324 260 W C -0.965 175.670 176.519 0.193 0.000 1.230 260 W CA -0.995 56.477 57.345 0.213 0.000 1.184 260 W CB 1.104 30.674 29.460 0.182 0.000 1.414 260 W HN -0.464 nan 8.180 nan 0.000 0.551 261 Q N 1.391 121.398 119.800 0.345 0.000 2.353 261 Q HA 0.641 4.968 4.340 -0.020 0.000 0.268 261 Q C -1.176 174.853 176.000 0.049 0.000 1.045 261 Q CA -0.445 55.393 55.803 0.057 0.000 0.811 261 Q CB 2.346 31.049 28.738 -0.059 0.000 1.305 261 Q HN 0.435 nan 8.270 nan 0.000 0.447 262 T N 2.749 117.283 114.554 -0.033 0.000 2.965 262 T HA 0.598 4.936 4.350 -0.020 0.000 0.306 262 T C 0.351 175.008 174.700 -0.071 0.000 0.991 262 T CA 0.718 62.807 62.100 -0.019 0.000 1.001 262 T CB 0.542 69.423 68.868 0.021 0.000 0.984 262 T HN 1.013 nan 8.240 nan 0.000 0.446 263 G N 5.109 113.865 108.800 -0.073 0.000 2.591 263 G HA2 -0.253 3.694 3.960 -0.020 0.000 0.298 263 G HA3 -0.253 3.694 3.960 -0.020 0.000 0.298 263 G C 0.294 175.114 174.900 -0.133 0.000 1.195 263 G CA 0.562 45.615 45.100 -0.079 0.000 0.989 263 G HN 0.684 nan 8.290 nan 0.000 0.551 264 D N 0.975 121.307 120.400 -0.114 0.000 2.340 264 D HA 0.191 4.819 4.640 -0.020 0.000 0.217 264 D C 1.110 177.308 176.300 -0.171 0.000 1.081 264 D CA 0.296 54.220 54.000 -0.126 0.000 0.842 264 D CB 0.255 41.023 40.800 -0.053 0.000 0.934 264 D HN 0.380 nan 8.370 nan 0.000 0.511 265 M N 0.671 120.157 119.600 -0.191 0.000 2.508 265 M HA 0.313 4.780 4.480 -0.020 0.000 0.327 265 M C -1.714 174.456 176.300 -0.216 0.000 1.160 265 M CA -0.546 54.709 55.300 -0.075 0.000 0.980 265 M CB 1.647 34.299 32.600 0.087 0.000 1.693 265 M HN -0.231 nan 8.290 nan 0.000 0.452 266 Y N 1.615 122.031 120.300 0.195 0.000 2.393 266 Y HA 0.438 4.975 4.550 -0.021 0.000 0.341 266 Y C -0.281 175.785 175.900 0.276 0.000 0.988 266 Y CA -0.650 57.577 58.100 0.211 0.000 1.078 266 Y CB 1.608 40.157 38.460 0.149 0.000 1.203 266 Y HN 0.605 nan 8.280 nan 0.000 0.453 267 Q N 1.870 121.960 119.800 0.484 0.000 2.303 267 Q HA 0.581 4.908 4.340 -0.020 0.000 0.257 267 Q C -0.058 176.247 176.000 0.508 0.000 0.941 267 Q CA -0.254 55.834 55.803 0.474 0.000 0.931 267 Q CB 1.257 30.292 28.738 0.495 0.000 1.215 267 Q HN 0.895 nan 8.270 nan 0.000 0.437 268 G N 2.757 111.827 108.800 0.450 0.000 2.736 268 G HA2 0.493 4.441 3.960 -0.020 0.000 0.229 268 G HA3 0.493 4.441 3.960 -0.020 0.000 0.229 268 G C -0.935 174.135 174.900 0.284 0.000 1.380 268 G CA -0.829 44.563 45.100 0.487 0.000 1.040 268 G HN 0.593 nan 8.290 nan 0.000 0.568 269 L N 1.126 122.488 121.223 0.231 0.000 2.270 269 L HA 0.460 4.788 4.340 -0.020 0.000 0.286 269 L C 1.352 178.271 176.870 0.083 0.000 1.059 269 L CA 0.422 55.266 54.840 0.007 0.000 0.839 269 L CB 0.500 42.553 42.059 -0.010 0.000 1.221 269 L HN 1.043 nan 8.230 nan 0.000 0.431 270 G N 2.150 110.972 108.800 0.038 0.000 3.909 270 G HA2 -0.302 3.646 3.960 -0.020 0.000 0.218 270 G HA3 -0.302 3.646 3.960 -0.020 0.000 0.218 270 G C 0.006 174.949 174.900 0.072 0.000 1.404 270 G CA -0.196 44.916 45.100 0.020 0.000 0.905 270 G HN 0.511 nan 8.290 nan 0.000 0.589 271 W N 2.384 123.802 121.300 0.197 0.000 2.137 271 W HA 0.567 5.215 4.660 -0.020 0.000 0.344 271 W C 0.858 177.511 176.519 0.224 0.000 1.286 271 W CA -0.095 57.358 57.345 0.179 0.000 1.240 271 W CB 0.379 29.915 29.460 0.126 0.000 1.141 271 W HN 0.359 nan 8.180 nan 0.000 0.579 272 E N 1.344 121.878 120.200 0.557 0.000 2.277 272 E HA 0.612 4.950 4.350 -0.020 0.000 0.266 272 E C -0.893 176.007 176.600 0.499 0.000 0.901 272 E CA -1.174 55.525 56.400 0.498 0.000 0.782 272 E CB 1.864 31.845 29.700 0.468 0.000 1.228 272 E HN 0.172 nan 8.360 nan 0.000 0.424 273 M N 1.683 121.534 119.600 0.419 0.000 2.531 273 M HA 0.470 4.937 4.480 -0.020 0.000 0.286 273 M C -1.616 174.911 176.300 0.379 0.000 1.232 273 M CA -0.344 55.143 55.300 0.312 0.000 0.877 273 M CB 1.809 34.524 32.600 0.191 0.000 1.726 273 M HN 0.311 nan 8.290 nan 0.000 0.463 274 L N 0.402 121.815 121.223 0.318 0.000 2.371 274 L HA 0.578 4.906 4.340 -0.020 0.000 0.262 274 L C -0.770 176.282 176.870 0.303 0.000 1.006 274 L CA -0.678 54.356 54.840 0.325 0.000 0.818 274 L CB 1.891 44.062 42.059 0.187 0.000 1.354 274 L HN 0.546 nan 8.230 nan 0.000 0.415 275 D N 0.826 121.399 120.400 0.287 0.000 2.382 275 D HA 0.021 4.649 4.640 -0.020 0.000 0.245 275 D C -0.988 175.467 176.300 0.259 0.000 1.120 275 D CA 0.145 54.277 54.000 0.219 0.000 0.890 275 D CB 1.219 42.119 40.800 0.167 0.000 1.201 275 D HN 0.342 nan 8.370 nan 0.000 0.433 276 W N 4.447 125.804 121.300 0.095 0.000 2.551 276 W HA 0.298 4.946 4.660 -0.021 0.000 0.330 276 W C -2.319 174.246 176.519 0.078 0.000 1.063 276 W CA -1.901 55.514 57.345 0.115 0.000 1.222 276 W CB 1.272 30.814 29.460 0.138 0.000 1.349 276 W HN 0.226 nan 8.180 nan 0.000 0.536 277 P HA 0.146 nan 4.420 nan 0.000 0.271 277 P C -0.902 176.039 177.300 -0.599 0.000 1.218 277 P CA 0.171 62.509 63.100 -1.270 0.000 0.780 277 P CB 1.893 33.085 31.700 -0.846 0.000 0.901 278 V N -0.755 118.790 119.914 -0.615 0.000 2.971 278 V HA 0.753 4.861 4.120 -0.020 0.000 0.309 278 V C -0.700 175.270 176.094 -0.206 0.000 1.130 278 V CA -0.264 61.892 62.300 -0.240 0.000 0.964 278 V CB 1.428 33.208 31.823 -0.072 0.000 1.029 278 V HN 0.839 nan 8.190 nan 0.000 0.427 279 N N 3.776 122.292 118.700 -0.307 0.000 2.443 279 N HA 0.735 5.462 4.740 -0.020 0.000 0.293 279 N C -1.687 173.410 175.510 -0.687 0.000 1.159 279 N CA -1.283 51.440 53.050 -0.545 0.000 0.904 279 N CB 1.097 39.332 38.487 -0.419 0.000 1.214 279 N HN 0.695 nan 8.380 nan 0.000 0.513 280 P HA -0.203 nan 4.420 nan 0.000 0.217 280 P C 0.038 177.095 177.300 -0.405 0.000 1.158 280 P CA 1.448 64.107 63.100 -0.736 0.000 0.887 280 P CB 0.074 31.313 31.700 -0.768 0.000 0.792 281 D N -1.279 118.915 120.400 -0.343 0.000 2.378 281 D HA -0.057 4.571 4.640 -0.020 0.000 0.222 281 D C 1.952 178.148 176.300 -0.173 0.000 0.980 281 D CA 0.822 54.692 54.000 -0.218 0.000 0.907 281 D CB -0.523 40.165 40.800 -0.187 0.000 0.899 281 D HN 0.212 nan 8.370 nan 0.000 0.527 282 S N -0.755 114.824 115.700 -0.202 0.000 2.456 282 S HA 0.106 4.564 4.470 -0.020 0.000 0.224 282 S C 1.041 175.570 174.600 -0.119 0.000 1.035 282 S CA -0.276 57.837 58.200 -0.145 0.000 0.940 282 S CB 0.179 63.289 63.200 -0.151 0.000 0.799 282 S HN 0.034 nan 8.310 nan 0.000 0.508 292 A N 1.219 124.045 122.820 0.011 0.000 1.975 292 A HA 0.365 4.673 4.320 -0.020 0.000 0.215 292 A C 0.679 178.287 177.584 0.040 0.000 1.170 292 A CA 1.030 53.081 52.037 0.023 0.000 0.656 292 A CB 0.204 19.219 19.000 0.025 0.000 0.821 292 A HN 0.342 nan 8.150 nan 0.000 0.449 293 L N -1.362 119.888 121.223 0.045 0.000 2.562 293 L HA 0.634 4.961 4.340 -0.020 0.000 0.266 293 L C -1.549 175.362 176.870 0.068 0.000 0.949 293 L CA -0.564 54.319 54.840 0.072 0.000 0.879 293 L CB 1.944 44.053 42.059 0.083 0.000 1.278 293 L HN 0.060 nan 8.230 nan 0.000 0.404 294 A N 4.421 127.284 122.820 0.072 0.000 2.545 294 A HA 0.817 5.125 4.320 -0.020 0.000 0.300 294 A C -0.345 177.280 177.584 0.068 0.000 1.252 294 A CA -0.046 52.022 52.037 0.053 0.000 0.753 294 A CB 1.144 20.155 19.000 0.018 0.000 1.144 294 A HN 0.883 nan 8.150 nan 0.000 0.457 295 A N 3.284 126.153 122.820 0.082 0.000 2.320 295 A HA 0.743 5.051 4.320 -0.020 0.000 0.287 295 A C 0.130 177.659 177.584 -0.092 0.000 1.181 295 A CA -0.366 51.692 52.037 0.035 0.000 0.831 295 A CB 0.348 19.429 19.000 0.135 0.000 1.102 295 A HN 0.662 nan 8.150 nan 0.000 0.513 296 R N 2.458 122.867 120.500 -0.152 0.000 2.628 296 R HA 0.454 4.782 4.340 -0.020 0.000 0.288 296 R C -3.200 172.973 176.300 -0.211 0.000 0.980 296 R CA -2.065 53.948 56.100 -0.144 0.000 0.891 296 R CB 1.750 32.009 30.300 -0.067 0.000 1.188 296 R HN 0.404 nan 8.270 nan 0.000 0.450 297 P HA 0.084 nan 4.420 nan 0.000 0.271 297 P C -0.393 176.846 177.300 -0.102 0.000 1.218 297 P CA -0.371 62.613 63.100 -0.192 0.000 0.780 297 P CB 0.755 32.371 31.700 -0.139 0.000 0.901 298 V N -0.423 119.443 119.914 -0.080 0.000 2.815 298 V HA 0.622 4.729 4.120 -0.020 0.000 0.314 298 V C -0.455 175.751 176.094 0.186 0.000 1.064 298 V CA -1.015 61.315 62.300 0.049 0.000 0.952 298 V CB 2.116 33.925 31.823 -0.023 0.000 1.020 298 V HN 0.369 nan 8.190 nan 0.000 0.439 299 K N 2.648 123.214 120.400 0.277 0.000 2.274 299 K HA 0.784 5.091 4.320 -0.020 0.000 0.262 299 K C -0.080 176.749 176.600 0.382 0.000 0.961 299 K CA -0.364 56.084 56.287 0.268 0.000 0.833 299 K CB 1.712 34.300 32.500 0.147 0.000 1.102 299 K HN 1.210 nan 8.250 nan 0.000 0.436 300 A N 5.040 128.046 122.820 0.310 0.000 2.425 300 A HA 0.299 4.607 4.320 -0.020 0.000 0.249 300 A C -0.059 177.473 177.584 -0.087 0.000 1.084 300 A CA -0.318 51.667 52.037 -0.087 0.000 0.781 300 A CB -0.018 18.872 19.000 -0.185 0.000 1.019 300 A HN 0.801 nan 8.150 nan 0.000 0.490 301 I N 2.448 122.898 120.570 -0.200 0.000 2.307 301 I HA 0.202 4.360 4.170 -0.020 0.000 0.287 301 I C -0.225 175.794 176.117 -0.164 0.000 1.054 301 I CA 0.092 61.327 61.300 -0.109 0.000 1.218 301 I CB 1.198 39.154 38.000 -0.073 0.000 1.398 301 I HN 0.520 nan 8.210 nan 0.000 0.475 302 T N 6.650 121.142 114.554 -0.103 0.000 2.874 302 T HA 0.400 4.737 4.350 -0.020 0.000 0.321 302 T C -1.705 172.956 174.700 -0.064 0.000 1.075 302 T CA -0.941 61.105 62.100 -0.090 0.000 0.966 302 T CB 0.712 69.546 68.868 -0.057 0.000 1.001 302 T HN 0.458 nan 8.240 nan 0.000 0.476 303 P HA 0.524 nan 4.420 nan 0.000 0.280 303 P C -3.033 174.180 177.300 -0.145 0.000 1.272 303 P CA -2.071 60.971 63.100 -0.097 0.000 0.819 303 P CB 0.129 31.786 31.700 -0.071 0.000 1.122 304 P HA 0.061 nan 4.420 nan 0.000 0.266 304 P C -0.301 176.832 177.300 -0.278 0.000 1.195 304 P CA 0.424 63.321 63.100 -0.339 0.000 0.768 304 P CB -0.041 31.290 31.700 -0.615 0.000 0.838 305 T N 5.337 119.728 114.554 -0.273 0.000 2.814 305 T HA 0.244 4.582 4.350 -0.020 0.000 0.297 305 T C -2.114 172.449 174.700 -0.229 0.000 0.956 305 T CA -1.019 60.949 62.100 -0.219 0.000 1.123 305 T CB -0.110 68.623 68.868 -0.225 0.000 0.902 305 T HN 0.271 nan 8.240 nan 0.000 0.528 306 P HA 0.221 nan 4.420 nan 0.000 0.270 306 P C -0.496 176.724 177.300 -0.135 0.000 1.223 306 P CA -0.497 62.519 63.100 -0.141 0.000 0.785 306 P CB 0.311 31.952 31.700 -0.098 0.000 0.923 307 A N 2.239 124.993 122.820 -0.109 0.000 2.592 307 A HA 0.022 4.329 4.320 -0.020 0.000 0.250 307 A C 0.161 177.685 177.584 -0.100 0.000 1.017 307 A CA 0.349 52.327 52.037 -0.098 0.000 0.794 307 A CB -0.902 18.054 19.000 -0.073 0.000 0.917 307 A HN 0.363 nan 8.150 nan 0.000 0.515 308 V N 5.734 125.581 119.914 -0.112 0.000 2.406 308 V HA 0.159 4.267 4.120 -0.020 0.000 0.272 308 V C 1.657 177.708 176.094 -0.072 0.000 1.043 308 V CA -0.245 61.998 62.300 -0.095 0.000 0.915 308 V CB 0.925 32.677 31.823 -0.118 0.000 0.988 308 V HN 1.088 nan 8.190 nan 0.000 0.466 309 R N 3.769 124.235 120.500 -0.055 0.000 2.091 309 R HA -0.073 4.255 4.340 -0.020 0.000 0.238 309 R C 1.409 177.691 176.300 -0.030 0.000 1.136 309 R CA 1.490 57.560 56.100 -0.049 0.000 0.959 309 R CB -0.071 30.204 30.300 -0.042 0.000 0.856 309 R HN 0.815 nan 8.270 nan 0.000 0.437 310 A N 0.875 123.705 122.820 0.016 0.000 3.077 310 A HA 0.232 4.539 4.320 -0.020 0.000 0.255 310 A C -0.700 176.976 177.584 0.153 0.000 1.728 310 A CA 0.168 52.269 52.037 0.107 0.000 1.383 310 A CB 0.058 19.140 19.000 0.137 0.000 1.097 310 A HN 0.126 nan 8.150 nan 0.000 0.634 311 S N 0.283 116.030 115.700 0.079 0.000 2.570 311 S HA 0.527 4.984 4.470 -0.020 0.000 0.286 311 S C -0.980 173.661 174.600 0.069 0.000 1.099 311 S CA -0.578 57.682 58.200 0.101 0.000 0.913 311 S CB 1.216 64.394 63.200 -0.036 0.000 1.085 311 S HN 0.677 nan 8.310 nan 0.000 0.480 312 W N 4.027 125.325 121.300 -0.004 0.000 2.311 312 W HA 0.553 5.200 4.660 -0.021 0.000 0.317 312 W C -1.823 174.541 176.519 -0.259 0.000 1.065 312 W CA -0.509 56.773 57.345 -0.105 0.000 1.364 312 W CB 0.489 30.005 29.460 0.094 0.000 1.233 312 W HN 0.324 nan 8.180 nan 0.000 0.409 313 V N 7.627 127.098 119.914 -0.739 0.000 2.435 313 V HA 0.413 4.521 4.120 -0.020 0.000 0.290 313 V C -0.004 175.662 176.094 -0.715 0.000 1.030 313 V CA -0.287 61.535 62.300 -0.798 0.000 0.881 313 V CB 1.246 32.074 31.823 -1.658 0.000 0.983 313 V HN 0.667 nan 8.190 nan 0.000 0.445 314 H N 2.502 121.460 119.070 -0.185 0.000 2.981 314 H HA 0.898 5.442 4.556 -0.020 0.000 0.327 314 H C -1.287 174.244 175.328 0.337 0.000 1.342 314 H CA -1.292 54.755 56.048 -0.001 0.000 1.123 314 H CB 2.203 31.985 29.762 0.034 0.000 1.851 314 H HN 0.434 nan 8.280 nan 0.000 0.531 315 K N 0.927 121.360 120.400 0.054 0.000 2.570 315 K HA 0.303 4.611 4.320 -0.020 0.000 0.256 315 K C -1.580 175.018 176.600 -0.002 0.000 0.939 315 K CA -0.330 55.947 56.287 -0.017 0.000 0.833 315 K CB 2.673 35.174 32.500 0.001 0.000 1.318 315 K HN 0.799 nan 8.250 nan 0.000 0.433 316 T N 1.285 115.894 114.554 0.091 0.000 2.943 316 T HA 0.877 5.214 4.350 -0.020 0.000 0.284 316 T C -0.488 174.300 174.700 0.146 0.000 1.015 316 T CA -0.099 62.144 62.100 0.239 0.000 1.042 316 T CB 0.928 69.923 68.868 0.211 0.000 1.055 316 T HN 0.685 nan 8.240 nan 0.000 0.500 317 G N 0.631 109.530 108.800 0.164 0.000 2.718 317 G HA2 0.759 4.707 3.960 -0.020 0.000 0.295 317 G HA3 0.759 4.707 3.960 -0.020 0.000 0.295 317 G C -1.612 173.380 174.900 0.153 0.000 1.421 317 G CA -0.222 44.974 45.100 0.159 0.000 0.902 317 G HN 1.009 nan 8.290 nan 0.000 0.501 318 A N 0.078 122.989 122.820 0.152 0.000 2.594 318 A HA 0.985 5.293 4.320 -0.020 0.000 0.295 318 A C -0.063 177.620 177.584 0.165 0.000 1.071 318 A CA 0.100 52.234 52.037 0.162 0.000 0.685 318 A CB 1.696 20.755 19.000 0.098 0.000 1.285 318 A HN 1.908 nan 8.150 nan 0.000 0.405 319 T N -2.243 112.446 114.554 0.224 0.000 2.831 319 T HA 0.625 4.963 4.350 -0.020 0.000 0.287 319 T C 1.278 176.097 174.700 0.198 0.000 1.070 319 T CA 0.142 62.356 62.100 0.190 0.000 1.010 319 T CB 1.040 70.068 68.868 0.267 0.000 1.264 319 T HN 1.606 nan 8.240 nan 0.000 0.532 320 G N -0.330 108.566 108.800 0.160 0.000 2.475 320 G HA2 0.141 4.088 3.960 -0.020 0.000 0.220 320 G HA3 0.141 4.088 3.960 -0.020 0.000 0.220 320 G C 1.126 176.120 174.900 0.158 0.000 1.125 320 G CA 0.635 45.815 45.100 0.133 0.000 0.755 320 G HN 1.201 nan 8.290 nan 0.000 0.565 321 G N -1.371 107.571 108.800 0.237 0.000 3.377 321 G HA2 0.486 4.434 3.960 -0.020 0.000 0.257 321 G HA3 0.486 4.434 3.960 -0.020 0.000 0.257 321 G C -0.463 174.427 174.900 -0.017 0.000 1.038 321 G CA -0.464 44.696 45.100 0.101 0.000 0.809 321 G HN 0.180 nan 8.290 nan 0.000 0.526 322 F N -0.522 119.561 119.950 0.222 0.000 2.599 322 F HA 0.703 5.217 4.527 -0.021 0.000 0.311 322 F C 0.291 176.232 175.800 0.235 0.000 1.076 322 F CA -1.099 57.070 58.000 0.282 0.000 0.937 322 F CB 2.449 41.639 39.000 0.316 0.000 1.282 322 F HN 0.021 nan 8.300 nan 0.000 0.460 323 G N 0.673 109.749 108.800 0.460 0.000 2.707 323 G HA2 0.574 4.522 3.960 -0.020 0.000 0.299 323 G HA3 0.574 4.522 3.960 -0.020 0.000 0.299 323 G C -1.568 173.506 174.900 0.291 0.000 1.442 323 G CA -0.754 44.505 45.100 0.265 0.000 1.009 323 G HN 0.741 nan 8.290 nan 0.000 0.515 324 S N 0.763 116.603 115.700 0.233 0.000 2.599 324 S HA 0.854 5.311 4.470 -0.020 0.000 0.287 324 S C -1.460 173.323 174.600 0.305 0.000 1.105 324 S CA -0.984 57.367 58.200 0.252 0.000 0.899 324 S CB 2.422 65.763 63.200 0.234 0.000 1.100 324 S HN 1.028 nan 8.310 nan 0.000 0.482 325 Y N 0.205 120.602 120.300 0.162 0.000 2.519 325 Y HA 0.623 5.161 4.550 -0.021 0.000 0.336 325 Y C -1.962 174.075 175.900 0.227 0.000 1.089 325 Y CA -0.763 57.447 58.100 0.182 0.000 1.025 325 Y CB 1.670 40.239 38.460 0.182 0.000 1.318 325 Y HN 0.782 nan 8.280 nan 0.000 0.452 326 V N 4.369 124.069 119.914 -0.356 0.000 2.686 326 V HA 0.967 5.075 4.120 -0.020 0.000 0.306 326 V C -0.940 174.929 176.094 -0.374 0.000 1.065 326 V CA -0.256 61.968 62.300 -0.127 0.000 0.894 326 V CB 1.534 33.505 31.823 0.247 0.000 1.004 326 V HN 0.995 nan 8.190 nan 0.000 0.424 327 A N 4.650 127.303 122.820 -0.278 0.000 2.549 327 A HA 1.039 5.347 4.320 -0.020 0.000 0.297 327 A C -1.324 175.992 177.584 -0.448 0.000 1.061 327 A CA -0.517 51.188 52.037 -0.553 0.000 0.690 327 A CB 1.850 20.383 19.000 -0.778 0.000 1.287 327 A HN 1.466 nan 8.150 nan 0.000 0.402 328 F N -0.788 118.715 119.950 -0.745 0.000 2.668 328 F HA 0.835 5.349 4.527 -0.021 0.000 0.309 328 F C -1.411 174.018 175.800 -0.618 0.000 1.117 328 F CA -1.228 56.406 58.000 -0.610 0.000 0.951 328 F CB 1.323 40.030 39.000 -0.489 0.000 1.323 328 F HN 0.322 nan 8.300 nan 0.000 0.451 329 I N 2.448 122.833 120.570 -0.308 0.000 2.466 329 I HA 0.309 4.467 4.170 -0.020 0.000 0.279 329 I C -2.139 173.865 176.117 -0.188 0.000 1.033 329 I CA -1.889 59.186 61.300 -0.375 0.000 1.123 329 I CB 1.906 39.523 38.000 -0.639 0.000 1.237 329 I HN 0.387 nan 8.210 nan 0.000 0.460 330 P HA -0.244 nan 4.420 nan 0.000 0.215 330 P C 1.433 178.668 177.300 -0.108 0.000 1.157 330 P CA 1.263 64.320 63.100 -0.070 0.000 0.874 330 P CB 0.243 31.914 31.700 -0.048 0.000 0.790 331 E N -0.149 119.987 120.200 -0.106 0.000 2.267 331 E HA -0.217 4.120 4.350 -0.020 0.000 0.197 331 E C 0.994 177.533 176.600 -0.103 0.000 0.998 331 E CA 1.071 57.422 56.400 -0.081 0.000 0.830 331 E CB -0.133 29.547 29.700 -0.033 0.000 0.751 331 E HN 0.090 nan 8.360 nan 0.000 0.491 332 K N 0.297 120.600 120.400 -0.161 0.000 2.358 332 K HA 0.080 4.387 4.320 -0.020 0.000 0.200 332 K C -0.217 176.275 176.600 -0.179 0.000 1.030 332 K CA 0.185 56.372 56.287 -0.168 0.000 1.097 332 K CB 0.602 32.969 32.500 -0.221 0.000 0.862 332 K HN 0.171 nan 8.250 nan 0.000 0.534 333 E N 0.791 120.890 120.200 -0.168 0.000 2.360 333 E HA -0.231 4.107 4.350 -0.020 0.000 0.238 333 E C -0.692 175.806 176.600 -0.170 0.000 1.186 333 E CA 0.261 56.558 56.400 -0.171 0.000 0.719 333 E CB -1.415 28.180 29.700 -0.175 0.000 1.236 333 E HN 0.055 nan 8.360 nan 0.000 0.386 334 L N -0.382 120.743 121.223 -0.162 0.000 2.381 334 L HA 0.821 5.149 4.340 -0.020 0.000 0.268 334 L C 0.114 176.914 176.870 -0.116 0.000 0.997 334 L CA 0.222 54.988 54.840 -0.123 0.000 0.818 334 L CB 2.100 44.071 42.059 -0.147 0.000 1.310 334 L HN 0.059 nan 8.230 nan 0.000 0.416 335 G N 3.946 112.709 108.800 -0.061 0.000 2.623 335 G HA2 0.618 4.566 3.960 -0.020 0.000 0.290 335 G HA3 0.618 4.566 3.960 -0.020 0.000 0.290 335 G C -2.232 172.669 174.900 0.002 0.000 1.437 335 G CA -0.444 44.623 45.100 -0.054 0.000 0.798 335 G HN 0.802 nan 8.290 nan 0.000 0.488 336 I N -0.273 120.309 120.570 0.020 0.000 2.827 336 I HA 0.655 4.813 4.170 -0.020 0.000 0.298 336 I C -1.389 174.806 176.117 0.131 0.000 1.235 336 I CA -0.980 60.378 61.300 0.096 0.000 1.021 336 I CB 2.321 40.398 38.000 0.128 0.000 1.259 336 I HN 0.396 nan 8.210 nan 0.000 0.427 337 V N 7.175 127.196 119.914 0.179 0.000 2.588 337 V HA 0.526 4.633 4.120 -0.020 0.000 0.304 337 V C -0.523 175.705 176.094 0.223 0.000 1.042 337 V CA -0.444 61.977 62.300 0.203 0.000 0.877 337 V CB 1.865 33.814 31.823 0.210 0.000 0.996 337 V HN 0.640 nan 8.190 nan 0.000 0.425 338 M N 6.107 125.852 119.600 0.242 0.000 2.134 338 M HA 0.599 5.067 4.480 -0.020 0.000 0.310 338 M C -1.292 175.102 176.300 0.156 0.000 0.966 338 M CA -0.128 55.307 55.300 0.226 0.000 0.922 338 M CB 1.774 34.554 32.600 0.299 0.000 1.537 338 M HN 0.385 nan 8.290 nan 0.000 0.424 339 L N 2.904 124.113 121.223 -0.023 0.000 2.333 339 L HA 0.987 5.315 4.340 -0.020 0.000 0.280 339 L C -0.363 176.329 176.870 -0.297 0.000 1.004 339 L CA -0.708 53.970 54.840 -0.270 0.000 0.820 339 L CB 1.781 43.337 42.059 -0.839 0.000 1.247 339 L HN 0.792 nan 8.230 nan 0.000 0.416 340 A N 1.926 124.833 122.820 0.145 0.000 2.475 340 A HA 0.592 4.900 4.320 -0.020 0.000 0.301 340 A C -0.515 177.424 177.584 0.591 0.000 1.059 340 A CA -0.760 51.506 52.037 0.382 0.000 0.710 340 A CB 1.336 20.560 19.000 0.375 0.000 1.288 340 A HN 0.751 nan 8.150 nan 0.000 0.408 341 N N 1.146 120.135 118.700 0.482 0.000 2.758 341 N HA 0.198 4.925 4.740 -0.020 0.000 0.293 341 N C -0.506 175.009 175.510 0.008 0.000 1.273 341 N CA -0.107 52.934 53.050 -0.015 0.000 1.022 341 N CB 0.261 38.685 38.487 -0.104 0.000 1.334 341 N HN 0.596 nan 8.380 nan 0.000 0.519 342 K N 0.195 120.690 120.400 0.159 0.000 2.543 342 K HA 0.213 4.521 4.320 -0.020 0.000 0.255 342 K C -1.697 175.091 176.600 0.313 0.000 0.934 342 K CA -0.671 55.733 56.287 0.194 0.000 0.810 342 K CB 1.271 33.882 32.500 0.184 0.000 1.315 342 K HN 0.008 nan 8.250 nan 0.000 0.433 343 N N 3.866 122.708 118.700 0.237 0.000 2.555 343 N HA 0.118 4.845 4.740 -0.020 0.000 0.244 343 N C -1.319 174.303 175.510 0.185 0.000 1.114 343 N CA -0.161 53.006 53.050 0.195 0.000 0.963 343 N CB -0.074 38.499 38.487 0.143 0.000 1.276 343 N HN 0.439 nan 8.380 nan 0.000 0.510 344 Y N 1.504 121.852 120.300 0.079 0.000 2.488 344 Y HA 0.762 5.299 4.550 -0.021 0.000 0.325 344 Y C -2.457 173.467 175.900 0.039 0.000 1.204 344 Y CA -3.364 54.766 58.100 0.050 0.000 1.229 344 Y CB -0.645 37.839 38.460 0.040 0.000 1.274 344 Y HN 0.278 nan 8.280 nan 0.000 0.493 345 P HA 0.009 nan 4.420 nan 0.000 0.262 345 P C 0.015 177.215 177.300 -0.166 0.000 1.182 345 P CA 0.384 63.455 63.100 -0.048 0.000 0.761 345 P CB 0.664 32.383 31.700 0.030 0.000 0.795 346 N N 4.613 123.216 118.700 -0.162 0.000 2.094 346 N HA -0.138 4.590 4.740 -0.020 0.000 0.191 346 N C -0.833 174.593 175.510 -0.141 0.000 1.023 346 N CA 1.772 54.717 53.050 -0.175 0.000 0.857 346 N CB -1.807 36.615 38.487 -0.109 0.000 1.013 346 N HN 0.458 nan 8.380 nan 0.000 0.426 347 P HA -0.058 nan 4.420 nan 0.000 0.216 347 P C 0.983 178.260 177.300 -0.039 0.000 1.150 347 P CA 1.457 64.521 63.100 -0.060 0.000 0.837 347 P CB -0.046 31.630 31.700 -0.040 0.000 0.786 348 A N -0.155 122.669 122.820 0.006 0.000 1.969 348 A HA -0.198 4.109 4.320 -0.020 0.000 0.218 348 A C 2.182 179.826 177.584 0.100 0.000 1.169 348 A CA 1.331 53.420 52.037 0.087 0.000 0.635 348 A CB -0.881 18.242 19.000 0.206 0.000 0.810 348 A HN 0.107 nan 8.150 nan 0.000 0.445 349 R N -0.677 119.823 120.500 0.000 0.000 2.066 349 R HA -0.059 4.269 4.340 -0.020 0.000 0.232 349 R C 1.984 178.152 176.300 -0.219 0.000 1.131 349 R CA 1.461 57.513 56.100 -0.081 0.000 0.955 349 R CB -0.680 29.433 30.300 -0.312 0.000 0.851 349 R HN 0.352 nan 8.270 nan 0.000 0.432 350 V N 1.750 121.474 119.914 -0.318 0.000 2.407 350 V HA -0.231 3.877 4.120 -0.020 0.000 0.248 350 V C 2.005 178.144 176.094 0.076 0.000 1.055 350 V CA 1.984 64.175 62.300 -0.181 0.000 1.049 350 V CB -0.515 31.251 31.823 -0.094 0.000 0.662 350 V HN 0.301 nan 8.190 nan 0.000 0.455 351 D N 0.454 120.880 120.400 0.043 0.000 2.097 351 D HA -0.143 4.485 4.640 -0.020 0.000 0.195 351 D C 2.165 178.583 176.300 0.198 0.000 0.989 351 D CA 1.737 55.797 54.000 0.101 0.000 0.827 351 D CB -0.067 40.760 40.800 0.046 0.000 0.966 351 D HN 0.369 nan 8.370 nan 0.000 0.456 352 A N 0.642 123.554 122.820 0.152 0.000 1.898 352 A HA 0.064 4.372 4.320 -0.020 0.000 0.216 352 A C 2.406 180.126 177.584 0.227 0.000 1.181 352 A CA 2.305 54.436 52.037 0.156 0.000 0.620 352 A CB -0.968 18.096 19.000 0.107 0.000 0.819 352 A HN 0.298 nan 8.150 nan 0.000 0.442 353 A N -1.642 121.362 122.820 0.306 0.000 1.902 353 A HA -0.189 4.118 4.320 -0.020 0.000 0.217 353 A C 2.009 179.916 177.584 0.537 0.000 1.181 353 A CA 1.577 53.882 52.037 0.448 0.000 0.623 353 A CB -0.901 18.527 19.000 0.713 0.000 0.818 353 A HN 0.835 nan 8.150 nan 0.000 0.443 354 W N 0.321 121.849 121.300 0.381 0.000 2.381 354 W HA -0.174 4.473 4.660 -0.021 0.000 0.301 354 W C 2.435 179.092 176.519 0.229 0.000 1.205 354 W CA 1.916 59.449 57.345 0.313 0.000 1.285 354 W CB -0.207 29.278 29.460 0.042 0.000 1.133 354 W HN 0.500 nan 8.180 nan 0.000 0.521 355 Q N 0.217 120.243 119.800 0.376 0.000 2.061 355 Q HA -0.249 4.079 4.340 -0.020 0.000 0.204 355 Q C 2.103 178.113 176.000 0.017 0.000 0.984 355 Q CA 2.731 58.647 55.803 0.188 0.000 0.846 355 Q CB -0.476 28.385 28.738 0.205 0.000 0.902 355 Q HN 0.411 nan 8.270 nan 0.000 0.421 356 I N 0.150 120.758 120.570 0.063 0.000 2.163 356 I HA -0.285 3.873 4.170 -0.020 0.000 0.240 356 I C 2.149 178.258 176.117 -0.013 0.000 1.081 356 I CA 0.895 62.205 61.300 0.016 0.000 1.353 356 I CB -0.185 37.839 38.000 0.039 0.000 1.054 356 I HN 0.274 nan 8.210 nan 0.000 0.407 357 L N 0.240 121.474 121.223 0.018 0.000 2.093 357 L HA -0.207 4.121 4.340 -0.020 0.000 0.208 357 L C 2.364 179.173 176.870 -0.102 0.000 1.085 357 L CA 1.380 56.211 54.840 -0.016 0.000 0.755 357 L CB -0.860 41.221 42.059 0.035 0.000 0.904 357 L HN 0.430 nan 8.230 nan 0.000 0.435 358 N N 0.506 119.022 118.700 -0.307 0.000 2.166 358 N HA -0.176 4.552 4.740 -0.020 0.000 0.186 358 N C 1.850 177.253 175.510 -0.179 0.000 1.019 358 N CA 1.164 53.976 53.050 -0.397 0.000 0.856 358 N CB 0.180 37.959 38.487 -1.180 0.000 0.993 358 N HN 0.307 nan 8.380 nan 0.000 0.426 359 A N 1.122 123.856 122.820 -0.143 0.000 1.969 359 A HA -0.007 4.301 4.320 -0.020 0.000 0.218 359 A C 1.949 179.520 177.584 -0.021 0.000 1.169 359 A CA 0.659 52.658 52.037 -0.063 0.000 0.635 359 A CB -0.371 18.598 19.000 -0.051 0.000 0.810 359 A HN 0.323 nan 8.150 nan 0.000 0.445 360 L N -0.924 120.296 121.223 -0.006 0.000 2.627 360 L HA 0.326 4.653 4.340 -0.020 0.000 0.233 360 L C 1.034 177.980 176.870 0.127 0.000 1.144 360 L CA 0.441 55.322 54.840 0.069 0.000 0.892 360 L CB -1.106 41.013 42.059 0.101 0.000 1.039 360 L HN 0.737 nan 8.230 nan 0.000 0.442 361 Q N 0.000 119.846 119.800 0.076 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 361 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 361 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481