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 1fsw_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALA 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 0.000 177.500 177.584 -0.140 0.000 1.274 4 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 4 A CB 0.000 18.905 19.000 -0.159 0.000 0.831 5 P HA 0.077 nan 4.420 nan 0.000 0.265 5 P C 0.541 177.759 177.300 -0.137 0.000 1.187 5 P CA 0.140 63.132 63.100 -0.180 0.000 0.766 5 P CB 0.676 32.229 31.700 -0.247 0.000 0.820 6 Q N 1.333 121.088 119.800 -0.075 0.000 2.248 6 Q HA -0.259 4.069 4.340 -0.020 0.000 0.208 6 Q C 2.078 178.043 176.000 -0.058 0.000 0.984 6 Q CA 1.564 57.343 55.803 -0.039 0.000 0.875 6 Q CB -0.019 28.704 28.738 -0.025 0.000 0.910 6 Q HN 0.533 nan 8.270 nan 0.000 0.433 7 Q N 0.111 119.846 119.800 -0.109 0.000 2.046 7 Q HA -0.177 4.151 4.340 -0.020 0.000 0.200 7 Q C 2.022 177.927 176.000 -0.157 0.000 0.975 7 Q CA 1.590 57.317 55.803 -0.127 0.000 0.836 7 Q CB -0.107 28.533 28.738 -0.162 0.000 0.896 7 Q HN 0.549 nan 8.270 nan 0.000 0.428 8 I N 1.047 121.474 120.570 -0.239 0.000 2.179 8 I HA -0.286 3.872 4.170 -0.020 0.000 0.242 8 I C 2.339 178.385 176.117 -0.119 0.000 1.088 8 I CA 1.434 62.594 61.300 -0.234 0.000 1.357 8 I CB -0.487 37.312 38.000 -0.335 0.000 1.051 8 I HN 0.367 nan 8.210 nan 0.000 0.409 9 N N 1.064 119.772 118.700 0.013 0.000 2.061 9 N HA -0.252 4.476 4.740 -0.020 0.000 0.193 9 N C 1.482 177.063 175.510 0.118 0.000 1.030 9 N CA 2.042 55.198 53.050 0.178 0.000 0.856 9 N CB -0.014 38.616 38.487 0.238 0.000 1.023 9 N HN 0.208 nan 8.380 nan 0.000 0.424 10 D N -0.148 120.278 120.400 0.044 0.000 2.097 10 D HA -0.116 4.512 4.640 -0.020 0.000 0.197 10 D C 1.882 178.184 176.300 0.005 0.000 0.984 10 D CA 0.633 54.658 54.000 0.043 0.000 0.826 10 D CB -0.440 40.367 40.800 0.011 0.000 0.973 10 D HN 0.349 nan 8.370 nan 0.000 0.460 11 I N 0.624 121.161 120.570 -0.055 0.000 2.226 11 I HA -0.208 3.950 4.170 -0.020 0.000 0.245 11 I C 2.111 178.163 176.117 -0.108 0.000 1.100 11 I CA 0.989 62.246 61.300 -0.071 0.000 1.374 11 I CB -0.256 37.690 38.000 -0.089 0.000 1.057 11 I HN -0.186 nan 8.210 nan 0.000 0.413 12 V N 0.812 120.593 119.914 -0.222 0.000 2.261 12 V HA -0.310 3.797 4.120 -0.020 0.000 0.246 12 V C 2.600 178.541 176.094 -0.256 0.000 1.047 12 V CA 2.219 64.301 62.300 -0.363 0.000 1.015 12 V CB -1.044 30.226 31.823 -0.921 0.000 0.642 12 V HN 0.479 nan 8.190 nan 0.000 0.446 13 H N 0.274 119.309 119.070 -0.059 0.000 2.387 13 H HA -0.057 4.487 4.556 -0.020 0.000 0.299 13 H C 2.513 177.864 175.328 0.039 0.000 1.090 13 H CA 1.470 57.580 56.048 0.103 0.000 1.332 13 H CB -0.036 29.809 29.762 0.139 0.000 1.386 13 H HN 0.393 nan 8.280 nan 0.000 0.516 14 R N -0.244 120.314 120.500 0.096 0.000 2.189 14 R HA -0.040 4.288 4.340 -0.020 0.000 0.218 14 R C 1.901 178.203 176.300 0.005 0.000 1.074 14 R CA 1.232 57.362 56.100 0.050 0.000 0.991 14 R CB 0.086 30.406 30.300 0.033 0.000 0.883 14 R HN 0.215 nan 8.270 nan 0.000 0.457 15 T N 0.804 115.340 114.554 -0.030 0.000 2.953 15 T HA 0.093 4.431 4.350 -0.020 0.000 0.247 15 T C 1.807 176.443 174.700 -0.107 0.000 1.029 15 T CA 0.376 62.448 62.100 -0.047 0.000 1.144 15 T CB 0.177 69.021 68.868 -0.040 0.000 0.870 15 T HN -0.008 nan 8.240 nan 0.000 0.446 16 I N 1.911 122.365 120.570 -0.194 0.000 2.353 16 I HA -0.066 4.092 4.170 -0.020 0.000 0.248 16 I C 2.566 178.428 176.117 -0.425 0.000 1.119 16 I CA 1.233 62.294 61.300 -0.398 0.000 1.417 16 I CB -1.748 35.800 38.000 -0.755 0.000 1.078 16 I HN 0.229 nan 8.210 nan 0.000 0.421 17 T N 2.313 116.725 114.554 -0.236 0.000 2.652 17 T HA -0.103 4.235 4.350 -0.020 0.000 0.267 17 T C -0.227 174.400 174.700 -0.121 0.000 1.039 17 T CA 1.911 63.932 62.100 -0.133 0.000 1.153 17 T CB -1.189 67.718 68.868 0.064 0.000 0.863 17 T HN 0.225 nan 8.240 nan 0.000 0.428 18 P HA 0.024 nan 4.420 nan 0.000 0.219 18 P C 1.574 178.815 177.300 -0.098 0.000 1.150 18 P CA 0.438 63.500 63.100 -0.064 0.000 0.814 18 P CB -0.130 31.550 31.700 -0.034 0.000 0.787 19 L N -0.472 120.667 121.223 -0.142 0.000 2.012 19 L HA -0.149 4.179 4.340 -0.020 0.000 0.210 19 L C 2.135 178.864 176.870 -0.235 0.000 1.073 19 L CA 1.864 56.601 54.840 -0.171 0.000 0.748 19 L CB -1.166 40.773 42.059 -0.199 0.000 0.891 19 L HN -0.133 nan 8.230 nan 0.000 0.431 20 I N -0.545 119.857 120.570 -0.281 0.000 2.286 20 I HA -0.283 3.875 4.170 -0.020 0.000 0.248 20 I C 2.551 178.574 176.117 -0.157 0.000 1.115 20 I CA 1.663 62.805 61.300 -0.264 0.000 1.392 20 I CB -0.364 37.459 38.000 -0.296 0.000 1.065 20 I HN 0.473 nan 8.210 nan 0.000 0.418 21 E N 0.537 120.669 120.200 -0.114 0.000 2.047 21 E HA -0.237 4.101 4.350 -0.020 0.000 0.191 21 E C 2.232 178.797 176.600 -0.057 0.000 0.987 21 E CA 1.008 57.371 56.400 -0.062 0.000 0.799 21 E CB 0.117 29.794 29.700 -0.039 0.000 0.752 21 E HN 0.388 nan 8.360 nan 0.000 0.449 22 Q N -0.110 119.653 119.800 -0.063 0.000 2.119 22 Q HA -0.123 4.205 4.340 -0.020 0.000 0.201 22 Q C 1.954 177.928 176.000 -0.043 0.000 0.972 22 Q CA 1.073 56.850 55.803 -0.042 0.000 0.847 22 Q CB 0.007 28.726 28.738 -0.032 0.000 0.903 22 Q HN 0.371 nan 8.270 nan 0.000 0.433 23 Q N 0.332 120.080 119.800 -0.086 0.000 2.392 23 Q HA 0.073 4.401 4.340 -0.020 0.000 0.203 23 Q C -0.153 175.806 176.000 -0.068 0.000 0.917 23 Q CA 0.011 55.767 55.803 -0.078 0.000 0.939 23 Q CB 0.403 29.020 28.738 -0.201 0.000 1.063 23 Q HN 0.340 nan 8.270 nan 0.000 0.516 24 K N 0.815 121.171 120.400 -0.073 0.000 3.150 24 K HA -0.175 4.133 4.320 -0.020 0.000 0.267 24 K C -0.510 176.057 176.600 -0.055 0.000 1.028 24 K CA 0.231 56.487 56.287 -0.051 0.000 0.753 24 K CB -1.925 30.561 32.500 -0.024 0.000 1.288 24 K HN 0.271 nan 8.250 nan 0.000 0.473 25 I N 0.759 121.270 120.570 -0.100 0.000 2.471 25 I HA 0.005 4.163 4.170 -0.020 0.000 0.286 25 I C -0.922 175.189 176.117 -0.010 0.000 1.079 25 I CA -2.007 59.247 61.300 -0.076 0.000 1.398 25 I CB 0.797 38.682 38.000 -0.192 0.000 1.403 25 I HN 0.003 nan 8.210 nan 0.000 0.530 26 P HA -0.016 nan 4.420 nan 0.000 0.215 26 P C 0.348 177.740 177.300 0.153 0.000 1.157 26 P CA 0.524 63.633 63.100 0.016 0.000 0.859 26 P CB 0.286 31.894 31.700 -0.154 0.000 0.786 27 G N -1.490 107.439 108.800 0.215 0.000 2.696 27 G HA2 0.685 4.633 3.960 -0.020 0.000 0.295 27 G HA3 0.685 4.633 3.960 -0.020 0.000 0.295 27 G C -1.930 173.214 174.900 0.405 0.000 1.398 27 G CA -0.377 44.913 45.100 0.316 0.000 0.920 27 G HN 0.052 nan 8.290 nan 0.000 0.492 28 M N 0.961 120.835 119.600 0.457 0.000 2.414 28 M HA 0.715 5.183 4.480 -0.020 0.000 0.287 28 M C -1.508 175.104 176.300 0.519 0.000 1.181 28 M CA -0.551 54.988 55.300 0.399 0.000 0.933 28 M CB 2.231 34.933 32.600 0.170 0.000 1.732 28 M HN 1.084 nan 8.290 nan 0.000 0.486 29 A N 3.197 126.185 122.820 0.280 0.000 2.386 29 A HA 0.907 5.215 4.320 -0.020 0.000 0.311 29 A C -1.737 176.030 177.584 0.305 0.000 1.068 29 A CA -0.628 51.604 52.037 0.325 0.000 0.743 29 A CB 1.865 20.987 19.000 0.204 0.000 1.258 29 A HN 0.650 nan 8.150 nan 0.000 0.429 30 V N 0.527 120.722 119.914 0.468 0.000 2.841 30 V HA 0.817 4.925 4.120 -0.020 0.000 0.310 30 V C -0.056 176.311 176.094 0.455 0.000 1.090 30 V CA -0.173 62.382 62.300 0.426 0.000 0.930 30 V CB 1.959 34.073 31.823 0.484 0.000 1.014 30 V HN 1.514 nan 8.190 nan 0.000 0.425 31 A N 3.561 126.579 122.820 0.329 0.000 2.374 31 A HA 0.903 5.211 4.320 -0.020 0.000 0.305 31 A C -1.270 176.418 177.584 0.172 0.000 1.053 31 A CA -0.549 51.620 52.037 0.220 0.000 0.726 31 A CB 1.870 20.976 19.000 0.175 0.000 1.229 31 A HN 0.681 nan 8.150 nan 0.000 0.431 32 V N 3.078 123.098 119.914 0.177 0.000 2.495 32 V HA 0.414 4.522 4.120 -0.020 0.000 0.298 32 V C -0.865 175.315 176.094 0.144 0.000 1.031 32 V CA -0.319 62.085 62.300 0.175 0.000 0.871 32 V CB 1.494 33.453 31.823 0.227 0.000 0.988 32 V HN 0.724 nan 8.190 nan 0.000 0.432 33 I N 5.520 126.143 120.570 0.089 0.000 2.307 33 I HA 0.366 4.524 4.170 -0.020 0.000 0.289 33 I C -0.758 175.451 176.117 0.153 0.000 1.021 33 I CA -0.234 61.093 61.300 0.045 0.000 1.224 33 I CB 0.825 38.794 38.000 -0.052 0.000 1.376 33 I HN 0.584 nan 8.210 nan 0.000 0.470 34 Y N 5.373 125.736 120.300 0.104 0.000 2.331 34 Y HA 0.342 4.880 4.550 -0.020 0.000 0.334 34 Y C 0.473 176.420 175.900 0.079 0.000 0.960 34 Y CA -0.820 57.345 58.100 0.109 0.000 1.130 34 Y CB 1.083 39.656 38.460 0.188 0.000 1.164 34 Y HN 0.665 nan 8.280 nan 0.000 0.458 35 Q N 4.481 124.031 119.800 -0.416 0.000 2.435 35 Q HA -0.273 4.055 4.340 -0.020 0.000 0.286 35 Q C 1.056 176.970 176.000 -0.144 0.000 1.229 35 Q CA 1.207 56.813 55.803 -0.329 0.000 0.884 35 Q CB -1.565 26.941 28.738 -0.387 0.000 1.245 35 Q HN 1.355 nan 8.270 nan 0.000 0.488 36 G N -0.718 108.012 108.800 -0.117 0.000 2.179 36 G HA2 -0.330 3.618 3.960 -0.020 0.000 0.260 36 G HA3 -0.330 3.618 3.960 -0.020 0.000 0.260 36 G C -0.027 174.814 174.900 -0.098 0.000 0.977 36 G CA 0.668 45.705 45.100 -0.105 0.000 0.641 36 G HN 0.301 nan 8.290 nan 0.000 0.533 37 K N 1.103 121.453 120.400 -0.084 0.000 2.259 37 K HA 0.587 4.895 4.320 -0.020 0.000 0.252 37 K C -2.727 173.636 176.600 -0.394 0.000 0.936 37 K CA -2.005 54.154 56.287 -0.212 0.000 0.810 37 K CB 3.128 35.508 32.500 -0.200 0.000 1.143 37 K HN 0.068 nan 8.250 nan 0.000 0.427 38 P HA 0.276 nan 4.420 nan 0.000 0.293 38 P C -1.554 175.079 177.300 -1.112 0.000 1.291 38 P CA -0.560 62.144 63.100 -0.659 0.000 0.867 38 P CB 0.786 32.181 31.700 -0.508 0.000 1.074 39 Y N 0.834 120.826 120.300 -0.514 0.000 2.406 39 Y HA 0.439 4.977 4.550 -0.020 0.000 0.340 39 Y C -0.058 175.466 175.900 -0.625 0.000 0.975 39 Y CA -0.490 57.332 58.100 -0.463 0.000 1.056 39 Y CB 1.770 40.160 38.460 -0.117 0.000 1.210 39 Y HN 0.284 nan 8.280 nan 0.000 0.448 40 Y N 2.432 122.570 120.300 -0.271 0.000 2.420 40 Y HA 0.723 5.261 4.550 -0.020 0.000 0.334 40 Y C -0.897 174.524 175.900 -0.799 0.000 1.094 40 Y CA -1.207 56.718 58.100 -0.291 0.000 1.126 40 Y CB 1.536 39.901 38.460 -0.159 0.000 1.217 40 Y HN 0.398 nan 8.280 nan 0.000 0.462 41 F N -0.012 120.012 119.950 0.122 0.000 2.591 41 F HA 0.650 5.164 4.527 -0.021 0.000 0.309 41 F C -0.398 175.246 175.800 -0.260 0.000 1.098 41 F CA -0.897 56.979 58.000 -0.208 0.000 0.937 41 F CB 2.565 41.380 39.000 -0.310 0.000 1.250 41 F HN 0.415 nan 8.300 nan 0.000 0.447 42 T N -1.731 112.569 114.554 -0.422 0.000 2.900 42 T HA 0.657 4.995 4.350 -0.020 0.000 0.303 42 T C -1.689 172.829 174.700 -0.303 0.000 1.142 42 T CA -0.817 61.218 62.100 -0.108 0.000 1.007 42 T CB 1.931 70.819 68.868 0.032 0.000 1.156 42 T HN 0.619 nan 8.240 nan 0.000 0.490 43 W N 0.203 121.588 121.300 0.141 0.000 3.217 43 W HA 0.504 5.151 4.660 -0.021 0.000 0.323 43 W C 0.797 177.344 176.519 0.048 0.000 1.216 43 W CA -0.181 57.219 57.345 0.093 0.000 1.194 43 W CB 1.748 31.268 29.460 0.101 0.000 1.397 43 W HN 1.407 nan 8.180 nan 0.000 0.537 44 G N 1.322 110.235 108.800 0.188 0.000 2.569 44 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.259 44 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.259 44 G C -1.649 173.079 174.900 -0.286 0.000 1.263 44 G CA -0.164 44.942 45.100 0.009 0.000 0.928 44 G HN 0.490 nan 8.290 nan 0.000 0.572 45 Y N 0.242 120.626 120.300 0.141 0.000 2.377 45 Y HA 0.611 5.151 4.550 -0.018 0.000 0.339 45 Y C 1.324 177.322 175.900 0.163 0.000 1.011 45 Y CA 0.122 58.296 58.100 0.122 0.000 1.093 45 Y CB 1.972 40.463 38.460 0.052 0.000 1.201 45 Y HN 0.827 nan 8.280 nan 0.000 0.455 46 A N 0.996 123.978 122.820 0.271 0.000 1.984 46 A HA 0.018 4.326 4.320 -0.020 0.000 0.214 46 A C 0.146 177.959 177.584 0.382 0.000 1.173 46 A CA 1.122 53.299 52.037 0.233 0.000 0.673 46 A CB 0.130 19.205 19.000 0.125 0.000 0.830 46 A HN 0.643 nan 8.150 nan 0.000 0.453 47 D N -0.952 119.699 120.400 0.418 0.000 2.479 47 D HA 0.375 5.003 4.640 -0.020 0.000 0.246 47 D C 0.621 177.102 176.300 0.302 0.000 1.336 47 D CA -0.431 53.843 54.000 0.456 0.000 0.967 47 D CB 0.731 41.781 40.800 0.415 0.000 1.275 47 D HN 0.127 nan 8.370 nan 0.000 0.577 48 I N 2.107 122.793 120.570 0.194 0.000 2.179 48 I HA -0.225 3.933 4.170 -0.020 0.000 0.242 48 I C 2.443 178.483 176.117 -0.129 0.000 1.088 48 I CA 1.228 62.453 61.300 -0.126 0.000 1.357 48 I CB -0.108 37.710 38.000 -0.302 0.000 1.051 48 I HN 0.432 nan 8.210 nan 0.000 0.409 49 A N 0.878 123.670 122.820 -0.047 0.000 1.908 49 A HA -0.203 4.104 4.320 -0.020 0.000 0.218 49 A C 2.170 179.733 177.584 -0.035 0.000 1.181 49 A CA 1.634 53.630 52.037 -0.069 0.000 0.627 49 A CB -0.401 18.541 19.000 -0.097 0.000 0.818 49 A HN 0.369 nan 8.150 nan 0.000 0.445 50 K N -0.805 119.610 120.400 0.025 0.000 2.404 50 K HA 0.122 4.430 4.320 -0.020 0.000 0.194 50 K C -0.394 176.264 176.600 0.097 0.000 1.023 50 K CA 0.189 56.513 56.287 0.061 0.000 1.094 50 K CB 0.149 32.710 32.500 0.102 0.000 0.841 50 K HN 0.447 nan 8.250 nan 0.000 0.523 51 K N 1.415 121.867 120.400 0.088 0.000 3.035 51 K HA -0.168 4.140 4.320 -0.020 0.000 0.262 51 K C -0.728 176.106 176.600 0.389 0.000 1.024 51 K CA 0.543 56.947 56.287 0.194 0.000 0.748 51 K CB -1.008 31.564 32.500 0.120 0.000 1.247 51 K HN 0.174 nan 8.250 nan 0.000 0.482 52 Q N 0.513 120.525 119.800 0.354 0.000 2.294 52 Q HA 0.236 4.564 4.340 -0.020 0.000 0.257 52 Q C -2.068 174.062 176.000 0.216 0.000 0.955 52 Q CA -1.858 54.094 55.803 0.248 0.000 0.936 52 Q CB 0.981 29.841 28.738 0.204 0.000 1.188 52 Q HN 0.148 nan 8.270 nan 0.000 0.420 53 P HA 0.159 nan 4.420 nan 0.000 0.276 53 P C -0.316 176.980 177.300 -0.006 0.000 1.252 53 P CA -0.474 62.543 63.100 -0.139 0.000 0.802 53 P CB 1.029 32.634 31.700 -0.159 0.000 1.035 54 V N 1.676 121.598 119.914 0.014 0.000 2.530 54 V HA 0.299 4.407 4.120 -0.020 0.000 0.282 54 V C 1.165 177.319 176.094 0.101 0.000 1.048 54 V CA 0.498 62.880 62.300 0.137 0.000 0.997 54 V CB 0.500 32.502 31.823 0.299 0.000 0.987 54 V HN 0.873 nan 8.190 nan 0.000 0.477 55 T N 1.380 115.998 114.554 0.106 0.000 2.831 55 T HA 0.357 4.695 4.350 -0.020 0.000 0.287 55 T C 0.472 175.208 174.700 0.060 0.000 1.070 55 T CA -0.726 61.403 62.100 0.049 0.000 1.010 55 T CB 1.676 70.549 68.868 0.008 0.000 1.264 55 T HN 0.443 nan 8.240 nan 0.000 0.532 56 Q N -0.385 119.393 119.800 -0.036 0.000 2.437 56 Q HA -0.030 4.298 4.340 -0.020 0.000 0.210 56 Q C 1.346 177.284 176.000 -0.103 0.000 0.972 56 Q CA 1.027 56.757 55.803 -0.122 0.000 0.903 56 Q CB -0.123 28.426 28.738 -0.316 0.000 0.967 56 Q HN 0.563 nan 8.270 nan 0.000 0.486 57 Q N -0.646 119.119 119.800 -0.059 0.000 2.282 57 Q HA 0.090 4.418 4.340 -0.020 0.000 0.206 57 Q C -0.108 175.908 176.000 0.026 0.000 0.878 57 Q CA 0.258 56.022 55.803 -0.065 0.000 0.944 57 Q CB 0.925 29.610 28.738 -0.089 0.000 1.100 57 Q HN 0.067 nan 8.270 nan 0.000 0.509 58 T N 1.199 115.802 114.554 0.083 0.000 2.888 58 T HA 0.216 4.554 4.350 -0.020 0.000 0.301 58 T C -0.004 174.757 174.700 0.102 0.000 1.001 58 T CA 0.013 62.151 62.100 0.063 0.000 1.147 58 T CB 0.332 69.217 68.868 0.029 0.000 0.931 58 T HN 0.138 nan 8.240 nan 0.000 0.541 59 L N 3.693 124.932 121.223 0.027 0.000 2.312 59 L HA 0.541 4.869 4.340 -0.020 0.000 0.281 59 L C -0.563 176.295 176.870 -0.020 0.000 1.070 59 L CA -0.557 54.314 54.840 0.051 0.000 0.805 59 L CB 0.546 42.569 42.059 -0.059 0.000 1.174 59 L HN 0.540 nan 8.230 nan 0.000 0.434 60 F N 0.416 120.395 119.950 0.047 0.000 2.546 60 F HA 0.357 4.873 4.527 -0.018 0.000 0.320 60 F C 0.350 175.920 175.800 -0.383 0.000 1.076 60 F CA -0.860 57.130 58.000 -0.016 0.000 0.928 60 F CB 1.565 40.699 39.000 0.224 0.000 1.189 60 F HN 0.381 nan 8.300 nan 0.000 0.465 61 E N 2.504 122.176 120.200 -0.879 0.000 2.290 61 E HA 0.157 4.495 4.350 -0.020 0.000 0.277 61 E C 0.517 177.046 176.600 -0.119 0.000 1.035 61 E CA -0.015 56.068 56.400 -0.528 0.000 0.873 61 E CB 0.784 30.055 29.700 -0.715 0.000 1.029 61 E HN 0.607 nan 8.360 nan 0.000 0.419 62 L N 2.914 124.142 121.223 0.008 0.000 2.418 62 L HA 0.073 4.401 4.340 -0.020 0.000 0.218 62 L C 1.422 178.391 176.870 0.166 0.000 1.125 62 L CA 0.496 55.408 54.840 0.121 0.000 0.835 62 L CB -0.826 41.315 42.059 0.135 0.000 0.953 62 L HN 0.903 nan 8.230 nan 0.000 0.454 63 G N 0.359 109.258 108.800 0.166 0.000 2.574 63 G HA2 -0.378 3.570 3.960 -0.020 0.000 0.286 63 G HA3 -0.378 3.570 3.960 -0.020 0.000 0.286 63 G C 0.786 175.836 174.900 0.250 0.000 1.212 63 G CA 0.296 45.528 45.100 0.220 0.000 0.979 63 G HN 0.174 nan 8.290 nan 0.000 0.557 64 S N -0.199 115.650 115.700 0.248 0.000 2.537 64 S HA 0.031 4.489 4.470 -0.020 0.000 0.240 64 S C 2.350 177.081 174.600 0.218 0.000 0.981 64 S CA 1.281 59.642 58.200 0.269 0.000 0.948 64 S CB -0.134 63.264 63.200 0.330 0.000 0.759 64 S HN 0.756 nan 8.310 nan 0.000 0.531 65 V N 1.518 121.547 119.914 0.192 0.000 2.913 65 V HA -0.119 3.989 4.120 -0.020 0.000 0.260 65 V C 2.092 178.295 176.094 0.181 0.000 1.098 65 V CA 1.378 63.765 62.300 0.146 0.000 1.121 65 V CB -0.733 31.199 31.823 0.182 0.000 0.714 65 V HN 0.453 nan 8.190 nan 0.000 0.487 66 S N -0.154 115.689 115.700 0.238 0.000 2.419 66 S HA -0.219 4.239 4.470 -0.020 0.000 0.235 66 S C 1.902 176.662 174.600 0.267 0.000 1.019 66 S CA 1.223 59.603 58.200 0.301 0.000 0.982 66 S CB -0.257 63.056 63.200 0.188 0.000 0.789 66 S HN 0.636 nan 8.310 nan 0.000 0.490 67 K N 0.984 121.496 120.400 0.186 0.000 2.280 67 K HA -0.093 4.215 4.320 -0.020 0.000 0.202 67 K C 2.416 179.052 176.600 0.060 0.000 1.047 67 K CA 1.550 57.931 56.287 0.156 0.000 0.942 67 K CB -0.432 32.187 32.500 0.198 0.000 0.739 67 K HN 0.618 nan 8.250 nan 0.000 0.457 68 T N -1.331 113.157 114.554 -0.109 0.000 2.857 68 T HA -0.090 4.248 4.350 -0.020 0.000 0.266 68 T C 1.751 176.450 174.700 -0.002 0.000 1.048 68 T CA 0.775 62.634 62.100 -0.401 0.000 1.139 68 T CB -0.380 67.841 68.868 -1.079 0.000 0.874 68 T HN 0.051 nan 8.240 nan 0.000 0.455 69 F N 2.083 122.085 119.950 0.086 0.000 2.186 69 F HA 0.037 4.552 4.527 -0.020 0.000 0.299 69 F C 3.004 178.859 175.800 0.091 0.000 1.090 69 F CA 1.273 59.282 58.000 0.014 0.000 1.307 69 F CB -0.929 37.955 39.000 -0.195 0.000 1.019 69 F HN 0.132 nan 8.300 nan 0.000 0.489 70 T N -0.615 114.134 114.554 0.325 0.000 2.821 70 T HA -0.117 4.221 4.350 -0.020 0.000 0.267 70 T C 2.339 177.224 174.700 0.309 0.000 1.046 70 T CA 1.331 63.632 62.100 0.335 0.000 1.139 70 T CB -0.925 68.135 68.868 0.321 0.000 0.871 70 T HN 0.446 nan 8.240 nan 0.000 0.454 71 G N 0.955 109.906 108.800 0.252 0.000 2.402 71 G HA2 -0.149 3.799 3.960 -0.020 0.000 0.216 71 G HA3 -0.149 3.799 3.960 -0.020 0.000 0.216 71 G C 1.682 176.742 174.900 0.267 0.000 1.162 71 G CA 0.726 45.971 45.100 0.242 0.000 0.777 71 G HN 0.433 nan 8.290 nan 0.000 0.539 72 V N 0.648 120.730 119.914 0.281 0.000 2.427 72 V HA -0.089 4.019 4.120 -0.020 0.000 0.248 72 V C 2.651 178.870 176.094 0.209 0.000 1.051 72 V CA 1.482 63.957 62.300 0.291 0.000 1.048 72 V CB -0.302 31.794 31.823 0.454 0.000 0.666 72 V HN 0.345 nan 8.190 nan 0.000 0.456 73 L N 1.370 122.691 121.223 0.163 0.000 2.083 73 L HA 0.006 4.334 4.340 -0.020 0.000 0.209 73 L C 2.303 179.190 176.870 0.028 0.000 1.083 73 L CA 2.397 57.253 54.840 0.026 0.000 0.752 73 L CB -1.225 40.765 42.059 -0.115 0.000 0.899 73 L HN 0.254 nan 8.230 nan 0.000 0.433 74 G N -1.077 107.794 108.800 0.119 0.000 2.402 74 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.216 74 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.216 74 G C 1.524 176.530 174.900 0.176 0.000 1.162 74 G CA 0.511 45.688 45.100 0.128 0.000 0.777 74 G HN 0.581 nan 8.290 nan 0.000 0.539 75 G N 0.573 109.493 108.800 0.201 0.000 2.422 75 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.218 75 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.218 75 G C 1.436 176.396 174.900 0.102 0.000 1.146 75 G CA 1.357 46.553 45.100 0.160 0.000 0.769 75 G HN 0.521 nan 8.290 nan 0.000 0.547 76 D N 0.352 120.799 120.400 0.078 0.000 2.178 76 D HA 0.099 4.727 4.640 -0.020 0.000 0.202 76 D C 2.612 178.917 176.300 0.010 0.000 0.974 76 D CA 1.238 55.261 54.000 0.038 0.000 0.841 76 D CB -0.206 40.607 40.800 0.021 0.000 0.953 76 D HN 0.235 nan 8.370 nan 0.000 0.478 77 A N -0.043 122.772 122.820 -0.009 0.000 1.930 77 A HA -0.044 4.264 4.320 -0.020 0.000 0.217 77 A C 2.256 179.835 177.584 -0.009 0.000 1.175 77 A CA 0.818 52.831 52.037 -0.041 0.000 0.627 77 A CB -0.640 18.297 19.000 -0.105 0.000 0.815 77 A HN 0.357 nan 8.150 nan 0.000 0.443 78 I N -0.207 120.381 120.570 0.029 0.000 2.202 78 I HA -0.261 3.897 4.170 -0.020 0.000 0.242 78 I C 2.977 179.120 176.117 0.043 0.000 1.091 78 I CA 1.091 62.422 61.300 0.051 0.000 1.368 78 I CB -0.324 37.729 38.000 0.089 0.000 1.058 78 I HN 0.333 nan 8.210 nan 0.000 0.410 79 A N 0.745 123.591 122.820 0.042 0.000 1.940 79 A HA -0.214 4.094 4.320 -0.020 0.000 0.219 79 A C 2.318 179.914 177.584 0.021 0.000 1.176 79 A CA 1.557 53.614 52.037 0.033 0.000 0.631 79 A CB -0.627 18.392 19.000 0.032 0.000 0.814 79 A HN 0.344 nan 8.150 nan 0.000 0.446 80 R N -1.442 119.065 120.500 0.012 0.000 2.328 80 R HA 0.100 4.428 4.340 -0.020 0.000 0.207 80 R C 1.362 177.668 176.300 0.010 0.000 1.056 80 R CA 0.563 56.665 56.100 0.004 0.000 1.016 80 R CB -0.280 30.014 30.300 -0.010 0.000 0.872 80 R HN 0.751 nan 8.270 nan 0.000 0.471 81 G N 0.885 109.696 108.800 0.019 0.000 2.143 81 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.248 81 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.248 81 G C 0.511 175.431 174.900 0.034 0.000 0.991 81 G CA 0.548 45.665 45.100 0.029 0.000 0.689 81 G HN 0.459 nan 8.290 nan 0.000 0.522 82 E N -0.611 119.600 120.200 0.018 0.000 2.170 82 E HA 0.249 4.587 4.350 -0.020 0.000 0.191 82 E C 1.485 178.113 176.600 0.045 0.000 0.981 82 E CA 1.166 57.577 56.400 0.018 0.000 0.830 82 E CB 0.173 29.857 29.700 -0.026 0.000 0.775 82 E HN 0.916 nan 8.360 nan 0.000 0.470 83 I N -2.962 117.620 120.570 0.019 0.000 3.191 83 I HA 0.492 4.649 4.170 -0.020 0.000 0.313 83 I C -1.355 174.813 176.117 0.086 0.000 1.193 83 I CA -1.270 60.051 61.300 0.035 0.000 0.968 83 I CB 2.290 40.158 38.000 -0.220 0.000 1.262 83 I HN -0.372 nan 8.210 nan 0.000 0.456 84 K N 2.099 122.585 120.400 0.144 0.000 2.422 84 K HA 0.510 4.818 4.320 -0.020 0.000 0.251 84 K C 0.054 176.737 176.600 0.138 0.000 0.933 84 K CA -0.787 55.575 56.287 0.126 0.000 0.798 84 K CB 2.853 35.427 32.500 0.123 0.000 1.238 84 K HN 0.619 nan 8.250 nan 0.000 0.428 85 L N 1.011 122.298 121.223 0.106 0.000 2.265 85 L HA -0.172 4.156 4.340 -0.020 0.000 0.215 85 L C 1.919 178.825 176.870 0.061 0.000 1.117 85 L CA 1.386 56.269 54.840 0.072 0.000 0.782 85 L CB -0.260 41.793 42.059 -0.010 0.000 0.914 85 L HN 0.696 nan 8.230 nan 0.000 0.441 86 S N -2.745 113.001 115.700 0.077 0.000 2.562 86 S HA 0.012 4.470 4.470 -0.020 0.000 0.221 86 S C 0.579 175.246 174.600 0.112 0.000 0.975 86 S CA -0.331 57.911 58.200 0.071 0.000 0.918 86 S CB -0.323 62.915 63.200 0.064 0.000 0.772 86 S HN 0.225 nan 8.310 nan 0.000 0.531 87 D N 4.198 124.695 120.400 0.162 0.000 2.399 87 D HA 0.263 4.891 4.640 -0.020 0.000 0.241 87 D C -2.367 174.062 176.300 0.214 0.000 1.133 87 D CA -1.423 52.694 54.000 0.195 0.000 0.890 87 D CB 0.618 41.612 40.800 0.324 0.000 1.201 87 D HN 0.206 nan 8.370 nan 0.000 0.432 88 P HA 0.034 nan 4.420 nan 0.000 0.271 88 P C 0.574 178.022 177.300 0.245 0.000 1.218 88 P CA -0.224 62.996 63.100 0.200 0.000 0.780 88 P CB 0.688 32.476 31.700 0.147 0.000 0.901 89 T N 0.697 115.435 114.554 0.308 0.000 2.803 89 T HA -0.137 4.201 4.350 -0.020 0.000 0.269 89 T C 1.678 176.516 174.700 0.230 0.000 1.052 89 T CA 2.480 64.769 62.100 0.316 0.000 1.136 89 T CB -0.991 68.090 68.868 0.354 0.000 0.864 89 T HN 0.645 nan 8.240 nan 0.000 0.467 90 T N 0.325 114.976 114.554 0.162 0.000 3.051 90 T HA 0.011 4.349 4.350 -0.020 0.000 0.269 90 T C 1.710 176.414 174.700 0.007 0.000 1.127 90 T CA 0.900 63.047 62.100 0.079 0.000 1.107 90 T CB -0.229 68.675 68.868 0.061 0.000 0.898 90 T HN 0.413 nan 8.240 nan 0.000 0.517 91 K N 0.060 120.409 120.400 -0.086 0.000 2.211 91 K HA -0.064 4.244 4.320 -0.020 0.000 0.203 91 K C 0.913 177.184 176.600 -0.549 0.000 1.050 91 K CA 0.996 57.073 56.287 -0.349 0.000 0.945 91 K CB -0.109 32.068 32.500 -0.538 0.000 0.732 91 K HN 0.521 nan 8.250 nan 0.000 0.451 92 Y N -2.425 117.915 120.300 0.066 0.000 2.444 92 Y HA 0.158 4.696 4.550 -0.020 0.000 0.249 92 Y C 0.018 175.964 175.900 0.076 0.000 1.134 92 Y CA -0.548 57.570 58.100 0.030 0.000 1.261 92 Y CB 0.663 39.108 38.460 -0.025 0.000 1.143 92 Y HN 0.110 nan 8.280 nan 0.000 0.523 93 W N 2.109 123.402 121.300 -0.011 0.000 1.949 93 W HA 0.413 5.061 4.660 -0.021 0.000 0.299 93 W C -2.545 173.920 176.519 -0.090 0.000 0.959 93 W CA -3.540 53.764 57.345 -0.069 0.000 1.665 93 W CB 0.881 30.255 29.460 -0.144 0.000 1.829 93 W HN -0.099 nan 8.180 nan 0.000 0.375 94 P HA -0.212 nan 4.420 nan 0.000 0.219 94 P C 1.137 178.404 177.300 -0.056 0.000 1.146 94 P CA 1.908 65.025 63.100 0.028 0.000 0.808 94 P CB 0.512 32.232 31.700 0.033 0.000 0.779 95 E N -1.138 119.007 120.200 -0.090 0.000 2.409 95 E HA -0.071 4.267 4.350 -0.020 0.000 0.198 95 E C 0.536 176.863 176.600 -0.455 0.000 1.024 95 E CA 0.357 56.618 56.400 -0.232 0.000 0.861 95 E CB -0.746 28.849 29.700 -0.174 0.000 0.788 95 E HN 0.134 nan 8.360 nan 0.000 0.521 96 L N 1.752 122.608 121.223 -0.612 0.000 2.395 96 L HA 0.096 4.424 4.340 -0.020 0.000 0.268 96 L C 0.840 177.533 176.870 -0.293 0.000 1.223 96 L CA 0.407 54.844 54.840 -0.671 0.000 1.093 96 L CB -0.296 41.217 42.059 -0.911 0.000 1.349 96 L HN 0.054 nan 8.230 nan 0.000 0.427 97 T N -0.569 113.875 114.554 -0.183 0.000 3.081 97 T HA 0.319 4.657 4.350 -0.020 0.000 0.250 97 T C 0.906 175.622 174.700 0.027 0.000 1.100 97 T CA 0.209 62.276 62.100 -0.055 0.000 1.038 97 T CB -0.016 68.822 68.868 -0.050 0.000 0.962 97 T HN 0.510 nan 8.240 nan 0.000 0.516 98 A N 2.028 124.890 122.820 0.070 0.000 2.511 98 A HA 0.277 4.585 4.320 -0.020 0.000 0.242 98 A C 1.510 179.215 177.584 0.201 0.000 1.069 98 A CA -0.397 51.729 52.037 0.149 0.000 0.763 98 A CB 0.305 19.436 19.000 0.218 0.000 1.001 98 A HN 0.236 nan 8.150 nan 0.000 0.498 99 K N 1.138 121.596 120.400 0.097 0.000 2.280 99 K HA -0.155 4.153 4.320 -0.020 0.000 0.202 99 K C 2.007 178.629 176.600 0.037 0.000 1.047 99 K CA 1.474 57.801 56.287 0.067 0.000 0.942 99 K CB 0.011 32.522 32.500 0.018 0.000 0.739 99 K HN 0.962 nan 8.250 nan 0.000 0.457 100 Q N -0.708 119.078 119.800 -0.022 0.000 2.437 100 Q HA -0.163 4.165 4.340 -0.020 0.000 0.210 100 Q C 1.208 177.075 176.000 -0.222 0.000 0.972 100 Q CA 1.084 56.770 55.803 -0.196 0.000 0.903 100 Q CB -0.438 28.057 28.738 -0.406 0.000 0.967 100 Q HN 0.378 nan 8.270 nan 0.000 0.486 101 W N 1.799 123.143 121.300 0.073 0.000 2.905 101 W HA 0.146 4.794 4.660 -0.021 0.000 0.251 101 W C 0.207 176.788 176.519 0.104 0.000 1.305 101 W CA -0.511 56.909 57.345 0.125 0.000 1.465 101 W CB 0.073 29.598 29.460 0.109 0.000 1.122 101 W HN -0.015 nan 8.180 nan 0.000 0.659 102 N N 0.827 119.648 118.700 0.201 0.000 2.411 102 N HA 0.169 4.897 4.740 -0.020 0.000 0.261 102 N C 1.145 176.736 175.510 0.135 0.000 1.248 102 N CA 1.691 54.832 53.050 0.152 0.000 0.885 102 N CB 0.554 39.096 38.487 0.093 0.000 1.062 102 N HN 0.258 nan 8.380 nan 0.000 0.471 103 G N 1.723 110.624 108.800 0.169 0.000 2.175 103 G HA2 -0.260 3.688 3.960 -0.020 0.000 0.244 103 G HA3 -0.260 3.688 3.960 -0.020 0.000 0.244 103 G C 0.116 175.170 174.900 0.257 0.000 0.982 103 G CA -0.350 44.858 45.100 0.179 0.000 0.641 103 G HN 0.557 nan 8.290 nan 0.000 0.527 104 I N 2.921 123.668 120.570 0.295 0.000 2.297 104 I HA 0.372 4.530 4.170 -0.020 0.000 0.291 104 I C 1.210 177.622 176.117 0.491 0.000 1.033 104 I CA 0.091 61.637 61.300 0.410 0.000 1.253 104 I CB 1.116 39.299 38.000 0.304 0.000 1.396 104 I HN 0.304 nan 8.210 nan 0.000 0.476 105 T N 3.024 117.908 114.554 0.550 0.000 2.897 105 T HA 0.432 4.770 4.350 -0.020 0.000 0.278 105 T C 1.225 176.059 174.700 0.224 0.000 0.981 105 T CA -0.843 61.416 62.100 0.264 0.000 0.973 105 T CB 1.388 70.291 68.868 0.058 0.000 1.092 105 T HN 0.407 nan 8.240 nan 0.000 0.543 106 L N 0.203 121.549 121.223 0.206 0.000 2.191 106 L HA 0.002 4.330 4.340 -0.020 0.000 0.212 106 L C 2.504 179.395 176.870 0.035 0.000 1.103 106 L CA 0.757 55.741 54.840 0.240 0.000 0.769 106 L CB -0.718 41.531 42.059 0.317 0.000 0.908 106 L HN 0.594 nan 8.230 nan 0.000 0.438 107 L N -0.703 120.471 121.223 -0.082 0.000 2.046 107 L HA -0.235 4.093 4.340 -0.020 0.000 0.208 107 L C 2.694 179.491 176.870 -0.122 0.000 1.077 107 L CA 1.874 56.584 54.840 -0.218 0.000 0.747 107 L CB -0.738 41.199 42.059 -0.203 0.000 0.896 107 L HN 0.236 nan 8.230 nan 0.000 0.432 108 H N -0.271 118.864 119.070 0.108 0.000 2.353 108 H HA -0.112 4.432 4.556 -0.020 0.000 0.300 108 H C 2.362 177.687 175.328 -0.005 0.000 1.090 108 H CA 2.044 58.144 56.048 0.086 0.000 1.327 108 H CB -0.457 29.379 29.762 0.123 0.000 1.383 108 H HN 0.375 nan 8.280 nan 0.000 0.508 109 L N 0.093 121.401 121.223 0.142 0.000 2.017 109 L HA -0.119 4.209 4.340 -0.020 0.000 0.208 109 L C 2.851 179.647 176.870 -0.124 0.000 1.073 109 L CA 1.025 55.918 54.840 0.089 0.000 0.745 109 L CB -0.565 41.619 42.059 0.208 0.000 0.894 109 L HN 0.202 nan 8.230 nan 0.000 0.432 110 A N -0.292 122.287 122.820 -0.403 0.000 2.019 110 A HA -0.161 4.147 4.320 -0.020 0.000 0.219 110 A C 2.053 179.217 177.584 -0.701 0.000 1.164 110 A CA 2.016 53.571 52.037 -0.803 0.000 0.644 110 A CB -0.698 17.339 19.000 -1.604 0.000 0.805 110 A HN 0.525 nan 8.150 nan 0.000 0.449 111 T N -6.125 108.128 114.554 -0.503 0.000 3.174 111 T HA 0.332 4.670 4.350 -0.020 0.000 0.269 111 T C 0.275 174.737 174.700 -0.397 0.000 1.017 111 T CA 0.187 62.004 62.100 -0.473 0.000 0.899 111 T CB -0.883 68.010 68.868 0.041 0.000 1.077 111 T HN 0.689 nan 8.240 nan 0.000 0.552 112 Y N 0.862 121.149 120.300 -0.021 0.000 4.177 112 Y HA -0.281 4.257 4.550 -0.020 0.000 0.227 112 Y C 1.153 177.015 175.900 -0.064 0.000 1.154 112 Y CA 0.572 58.659 58.100 -0.021 0.000 1.887 112 Y CB -2.961 35.506 38.460 0.013 0.000 1.594 112 Y HN 0.603 nan 8.280 nan 0.000 0.668 113 T N -4.141 110.398 114.554 -0.026 0.000 3.266 113 T HA 0.679 5.017 4.350 -0.020 0.000 0.278 113 T C 1.295 175.954 174.700 -0.068 0.000 1.010 113 T CA 0.101 62.101 62.100 -0.166 0.000 0.909 113 T CB 0.803 69.295 68.868 -0.627 0.000 1.122 113 T HN 0.479 nan 8.240 nan 0.000 0.536 114 A N 1.229 124.079 122.820 0.049 0.000 2.119 114 A HA 0.567 4.875 4.320 -0.020 0.000 0.217 114 A C 1.926 179.576 177.584 0.110 0.000 1.153 114 A CA 0.710 52.767 52.037 0.035 0.000 0.692 114 A CB -0.762 18.255 19.000 0.029 0.000 0.799 114 A HN 1.470 nan 8.150 nan 0.000 0.458 115 G N -3.414 105.529 108.800 0.237 0.000 2.165 115 G HA2 0.407 4.355 3.960 -0.020 0.000 0.144 115 G HA3 0.407 4.355 3.960 -0.020 0.000 0.144 115 G C 0.951 176.133 174.900 0.471 0.000 1.049 115 G CA 0.363 45.684 45.100 0.369 0.000 0.741 115 G HN 1.960 nan 8.290 nan 0.000 0.493 116 G N -0.722 108.399 108.800 0.535 0.000 2.151 116 G HA2 -0.059 3.889 3.960 -0.020 0.000 0.156 116 G HA3 -0.059 3.889 3.960 -0.020 0.000 0.156 116 G C 0.320 175.469 174.900 0.416 0.000 1.017 116 G CA -0.081 45.271 45.100 0.421 0.000 0.686 116 G HN 1.112 nan 8.290 nan 0.000 0.503 117 L N 2.077 123.401 121.223 0.168 0.000 2.456 117 L HA 0.304 4.632 4.340 -0.020 0.000 0.272 117 L C -0.860 176.053 176.870 0.072 0.000 1.189 117 L CA -1.469 53.255 54.840 -0.192 0.000 0.846 117 L CB 0.520 42.384 42.059 -0.326 0.000 1.111 117 L HN 0.093 nan 8.230 nan 0.000 0.475 118 P HA -0.048 nan 4.420 nan 0.000 0.272 118 P C 0.523 177.884 177.300 0.103 0.000 1.223 118 P CA -0.489 62.700 63.100 0.148 0.000 0.784 118 P CB 1.137 32.957 31.700 0.200 0.000 0.923 119 L N 1.254 122.528 121.223 0.085 0.000 2.013 119 L HA -0.149 4.179 4.340 -0.020 0.000 0.212 119 L C 0.917 177.810 176.870 0.038 0.000 1.073 119 L CA 2.039 56.907 54.840 0.047 0.000 0.753 119 L CB -0.683 41.421 42.059 0.076 0.000 0.890 119 L HN 0.378 nan 8.230 nan 0.000 0.432 120 Q N -0.410 119.416 119.800 0.043 0.000 2.345 120 Q HA 0.396 4.724 4.340 -0.020 0.000 0.268 120 Q C -0.836 175.139 176.000 -0.042 0.000 1.054 120 Q CA -0.826 54.985 55.803 0.014 0.000 0.835 120 Q CB 2.098 30.835 28.738 -0.001 0.000 1.339 120 Q HN -0.053 nan 8.270 nan 0.000 0.447 121 V N 3.496 123.342 119.914 -0.113 0.000 2.555 121 V HA 0.156 4.264 4.120 -0.020 0.000 0.286 121 V C -1.965 173.946 176.094 -0.305 0.000 1.044 121 V CA -1.230 60.842 62.300 -0.380 0.000 1.026 121 V CB 0.609 32.228 31.823 -0.340 0.000 0.981 121 V HN 0.602 nan 8.190 nan 0.000 0.480 122 P HA 0.047 nan 4.420 nan 0.000 0.266 122 P C 0.444 177.656 177.300 -0.147 0.000 1.193 122 P CA -0.028 62.959 63.100 -0.188 0.000 0.770 122 P CB 0.446 32.057 31.700 -0.147 0.000 0.836 123 D N 1.971 122.329 120.400 -0.071 0.000 2.263 123 D HA -0.143 4.485 4.640 -0.020 0.000 0.208 123 D C 0.999 177.277 176.300 -0.038 0.000 0.971 123 D CA 1.297 55.272 54.000 -0.042 0.000 0.867 123 D CB -0.006 40.785 40.800 -0.015 0.000 0.929 123 D HN 0.508 nan 8.370 nan 0.000 0.492 124 E N 0.230 120.406 120.200 -0.039 0.000 2.347 124 E HA 0.000 4.338 4.350 -0.020 0.000 0.196 124 E C 0.475 177.057 176.600 -0.030 0.000 1.008 124 E CA 0.043 56.431 56.400 -0.021 0.000 0.852 124 E CB 0.174 29.872 29.700 -0.003 0.000 0.783 124 E HN 0.034 nan 8.360 nan 0.000 0.505 125 V N 1.860 121.728 119.914 -0.077 0.000 2.405 125 V HA 0.084 4.192 4.120 -0.020 0.000 0.264 125 V C 0.767 176.829 176.094 -0.054 0.000 1.048 125 V CA 0.374 62.623 62.300 -0.084 0.000 0.966 125 V CB 0.981 32.670 31.823 -0.223 0.000 1.015 125 V HN 0.152 nan 8.190 nan 0.000 0.477 126 K N 1.836 122.227 120.400 -0.015 0.000 2.625 126 K HA 0.213 4.521 4.320 -0.020 0.000 0.202 126 K C 0.798 177.404 176.600 0.010 0.000 1.412 126 K CA -0.100 56.183 56.287 -0.006 0.000 0.989 126 K CB 0.208 32.708 32.500 0.001 0.000 1.682 126 K HN 0.548 nan 8.250 nan 0.000 0.496 127 S N 1.185 116.900 115.700 0.025 0.000 2.572 127 S HA -0.056 4.402 4.470 -0.020 0.000 0.267 127 S C 1.104 175.743 174.600 0.065 0.000 1.361 127 S CA -0.131 58.093 58.200 0.039 0.000 1.009 127 S CB 1.334 64.561 63.200 0.045 0.000 0.888 127 S HN 0.240 nan 8.310 nan 0.000 0.553 128 S N 1.139 116.880 115.700 0.068 0.000 2.402 128 S HA -0.118 4.340 4.470 -0.020 0.000 0.229 128 S C 2.063 176.768 174.600 0.175 0.000 1.021 128 S CA 1.426 59.688 58.200 0.103 0.000 0.974 128 S CB -0.558 62.684 63.200 0.071 0.000 0.800 128 S HN 0.814 nan 8.310 nan 0.000 0.484 129 S N 0.390 116.169 115.700 0.130 0.000 2.436 129 S HA -0.006 4.452 4.470 -0.020 0.000 0.228 129 S C 1.416 176.096 174.600 0.134 0.000 1.014 129 S CA 0.832 59.111 58.200 0.132 0.000 0.950 129 S CB -0.497 62.755 63.200 0.086 0.000 0.784 129 S HN 0.414 nan 8.310 nan 0.000 0.504 130 D N 1.415 121.885 120.400 0.117 0.000 2.144 130 D HA 0.037 4.665 4.640 -0.020 0.000 0.200 130 D C 1.763 178.164 176.300 0.168 0.000 0.978 130 D CA 0.552 54.618 54.000 0.109 0.000 0.833 130 D CB -0.368 40.470 40.800 0.064 0.000 0.961 130 D HN 0.300 nan 8.370 nan 0.000 0.470 131 L N 0.335 121.688 121.223 0.217 0.000 2.044 131 L HA -0.045 4.283 4.340 -0.020 0.000 0.205 131 L C 2.084 179.276 176.870 0.537 0.000 1.075 131 L CA 1.030 56.084 54.840 0.358 0.000 0.747 131 L CB -0.653 41.630 42.059 0.374 0.000 0.903 131 L HN 0.016 nan 8.230 nan 0.000 0.435 132 L N -0.202 121.295 121.223 0.458 0.000 2.012 132 L HA -0.228 4.100 4.340 -0.020 0.000 0.210 132 L C 2.728 179.638 176.870 0.066 0.000 1.073 132 L CA 1.932 56.873 54.840 0.168 0.000 0.748 132 L CB -0.768 41.343 42.059 0.087 0.000 0.891 132 L HN 0.318 nan 8.230 nan 0.000 0.431 133 R N -1.393 119.178 120.500 0.118 0.000 2.091 133 R HA -0.258 4.070 4.340 -0.020 0.000 0.238 133 R C 2.411 178.788 176.300 0.130 0.000 1.136 133 R CA 2.073 58.229 56.100 0.093 0.000 0.959 133 R CB -0.666 29.692 30.300 0.098 0.000 0.856 133 R HN 0.468 nan 8.270 nan 0.000 0.437 134 F N 0.419 120.380 119.950 0.018 0.000 2.095 134 F HA -0.241 4.275 4.527 -0.018 0.000 0.298 134 F C 1.497 177.302 175.800 0.010 0.000 1.104 134 F CA 1.563 59.538 58.000 -0.042 0.000 1.232 134 F CB -0.563 38.329 39.000 -0.180 0.000 0.987 134 F HN 0.016 nan 8.300 nan 0.000 0.475 135 Y N 0.457 120.753 120.300 -0.008 0.000 2.314 135 Y HA -0.134 4.404 4.550 -0.020 0.000 0.293 135 Y C 2.601 178.621 175.900 0.201 0.000 1.129 135 Y CA 1.310 59.410 58.100 0.000 0.000 1.201 135 Y CB -0.797 37.632 38.460 -0.052 0.000 0.999 135 Y HN 0.147 nan 8.280 nan 0.000 0.541 136 Q N 0.102 119.985 119.800 0.138 0.000 2.119 136 Q HA -0.163 4.165 4.340 -0.020 0.000 0.201 136 Q C 1.462 177.559 176.000 0.162 0.000 0.972 136 Q CA 1.457 57.334 55.803 0.124 0.000 0.847 136 Q CB -0.484 28.244 28.738 -0.017 0.000 0.903 136 Q HN 0.659 nan 8.270 nan 0.000 0.433 137 N N -0.711 118.043 118.700 0.090 0.000 2.416 137 N HA -0.076 4.652 4.740 -0.020 0.000 0.177 137 N C 0.082 175.601 175.510 0.016 0.000 1.036 137 N CA -0.329 52.744 53.050 0.039 0.000 0.901 137 N CB 0.066 38.569 38.487 0.028 0.000 0.976 137 N HN 0.172 nan 8.380 nan 0.000 0.444 138 W N 3.085 124.282 121.300 -0.172 0.000 2.295 138 W HA -0.002 4.646 4.660 -0.020 0.000 0.335 138 W C -0.573 175.846 176.519 -0.167 0.000 1.351 138 W CA 0.006 57.213 57.345 -0.231 0.000 1.273 138 W CB 0.495 29.760 29.460 -0.326 0.000 1.214 138 W HN -0.029 nan 8.180 nan 0.000 0.563 139 Q N 7.837 127.027 119.800 -1.017 0.000 2.348 139 Q HA 0.305 4.633 4.340 -0.020 0.000 0.265 139 Q C -2.100 173.032 176.000 -1.446 0.000 0.998 139 Q CA -2.178 52.990 55.803 -1.058 0.000 0.831 139 Q CB 1.098 29.511 28.738 -0.541 0.000 1.251 139 Q HN 0.337 nan 8.270 nan 0.000 0.456 140 P HA 0.049 nan 4.420 nan 0.000 0.268 140 P C -0.016 176.863 177.300 -0.702 0.000 1.204 140 P CA 0.169 62.621 63.100 -1.080 0.000 0.768 140 P CB 0.844 32.064 31.700 -0.799 0.000 0.842 141 A N 2.993 125.351 122.820 -0.771 0.000 2.072 141 A HA 0.091 4.399 4.320 -0.020 0.000 0.216 141 A C 0.117 177.096 177.584 -1.008 0.000 1.156 141 A CA 0.733 52.136 52.037 -1.056 0.000 0.701 141 A CB -0.145 17.814 19.000 -1.736 0.000 0.816 141 A HN 0.531 nan 8.150 nan 0.000 0.458 142 W N -2.339 118.903 121.300 -0.097 0.000 3.029 142 W HA 0.672 5.319 4.660 -0.020 0.000 0.339 142 W C 0.057 176.511 176.519 -0.109 0.000 1.198 142 W CA -1.403 55.891 57.345 -0.085 0.000 1.148 142 W CB 0.960 30.386 29.460 -0.057 0.000 1.451 142 W HN 0.138 nan 8.180 nan 0.000 0.564 143 A N 2.430 125.329 122.820 0.131 0.000 2.406 143 A HA 0.504 4.812 4.320 -0.020 0.000 0.243 143 A C -2.236 175.346 177.584 -0.003 0.000 1.082 143 A CA -0.810 51.242 52.037 0.025 0.000 0.786 143 A CB -0.742 18.275 19.000 0.029 0.000 1.029 143 A HN 0.180 nan 8.150 nan 0.000 0.495 144 P HA 0.270 nan 4.420 nan 0.000 0.266 144 P C 0.809 177.942 177.300 -0.278 0.000 1.195 144 P CA 1.758 64.655 63.100 -0.338 0.000 0.768 144 P CB 0.528 31.957 31.700 -0.452 0.000 0.838 145 G N 1.998 110.581 108.800 -0.361 0.000 2.198 145 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.260 145 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.260 145 G C 0.630 175.471 174.900 -0.097 0.000 1.025 145 G CA 0.712 45.749 45.100 -0.105 0.000 0.769 145 G HN 0.674 nan 8.290 nan 0.000 0.507 146 T N -4.812 109.652 114.554 -0.150 0.000 2.964 146 T HA 0.508 4.846 4.350 -0.020 0.000 0.250 146 T C 0.545 175.114 174.700 -0.218 0.000 0.982 146 T CA 1.049 63.089 62.100 -0.099 0.000 0.959 146 T CB 0.737 69.587 68.868 -0.030 0.000 1.141 146 T HN 0.553 nan 8.240 nan 0.000 0.494 147 Q N 0.771 120.401 119.800 -0.283 0.000 2.359 147 Q HA 0.561 4.889 4.340 -0.020 0.000 0.274 147 Q C -1.332 174.492 176.000 -0.294 0.000 1.074 147 Q CA -0.764 54.792 55.803 -0.412 0.000 0.810 147 Q CB 2.400 30.610 28.738 -0.881 0.000 1.342 147 Q HN 0.330 nan 8.270 nan 0.000 0.427 148 R N 3.192 123.544 120.500 -0.247 0.000 2.294 148 R HA 0.609 4.937 4.340 -0.020 0.000 0.319 148 R C -1.680 174.611 176.300 -0.015 0.000 0.984 148 R CA -0.617 55.427 56.100 -0.094 0.000 0.861 148 R CB 0.673 30.949 30.300 -0.039 0.000 1.104 148 R HN 0.574 nan 8.270 nan 0.000 0.451 149 L N 5.915 127.202 121.223 0.106 0.000 2.457 149 L HA 0.264 4.592 4.340 -0.020 0.000 0.266 149 L C -1.487 175.433 176.870 0.084 0.000 0.979 149 L CA -0.714 54.208 54.840 0.137 0.000 0.857 149 L CB 1.064 43.289 42.059 0.278 0.000 1.213 149 L HN 0.636 nan 8.230 nan 0.000 0.418 150 Y N 4.833 125.018 120.300 -0.191 0.000 2.805 150 Y HA 0.378 4.916 4.550 -0.021 0.000 0.331 150 Y C 0.029 175.744 175.900 -0.309 0.000 1.241 150 Y CA 0.990 58.749 58.100 -0.569 0.000 1.546 150 Y CB 0.403 38.598 38.460 -0.442 0.000 1.248 150 Y HN 0.848 nan 8.280 nan 0.000 0.559 151 A N 5.662 128.000 122.820 -0.805 0.000 2.513 151 A HA 0.304 4.612 4.320 -0.020 0.000 0.296 151 A C -0.155 177.309 177.584 -0.201 0.000 1.052 151 A CA -0.929 50.925 52.037 -0.305 0.000 0.714 151 A CB 0.932 19.927 19.000 -0.009 0.000 1.279 151 A HN 0.790 nan 8.150 nan 0.000 0.397 152 N N 1.099 119.735 118.700 -0.107 0.000 2.188 152 N HA -0.138 4.590 4.740 -0.020 0.000 0.184 152 N C 2.004 177.568 175.510 0.091 0.000 1.018 152 N CA 1.892 54.958 53.050 0.026 0.000 0.858 152 N CB -0.133 38.438 38.487 0.139 0.000 0.989 152 N HN 0.841 nan 8.380 nan 0.000 0.426 153 S N -0.868 114.903 115.700 0.119 0.000 2.507 153 S HA 0.010 4.468 4.470 -0.020 0.000 0.235 153 S C 1.964 176.741 174.600 0.295 0.000 0.988 153 S CA 1.058 59.403 58.200 0.241 0.000 0.944 153 S CB -0.020 63.345 63.200 0.276 0.000 0.762 153 S HN 0.215 nan 8.310 nan 0.000 0.526 154 S N 0.926 116.742 115.700 0.193 0.000 2.433 154 S HA 0.282 4.740 4.470 -0.020 0.000 0.216 154 S C 1.588 176.278 174.600 0.150 0.000 1.031 154 S CA 0.309 58.616 58.200 0.179 0.000 0.931 154 S CB -0.533 62.788 63.200 0.202 0.000 0.875 154 S HN 0.554 nan 8.310 nan 0.000 0.553 155 I N 1.381 122.039 120.570 0.147 0.000 2.676 155 I HA 0.035 4.193 4.170 -0.020 0.000 0.259 155 I C 2.075 178.265 176.117 0.121 0.000 1.194 155 I CA 1.094 62.464 61.300 0.116 0.000 1.473 155 I CB -0.541 37.510 38.000 0.084 0.000 1.096 155 I HN 0.491 nan 8.210 nan 0.000 0.443 156 G N 1.038 109.877 108.800 0.065 0.000 2.418 156 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.217 156 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.217 156 G C 1.523 176.374 174.900 -0.081 0.000 1.158 156 G CA 0.802 45.873 45.100 -0.049 0.000 0.771 156 G HN 0.386 nan 8.290 nan 0.000 0.545 157 L N -0.253 120.972 121.223 0.004 0.000 2.093 157 L HA 0.180 4.508 4.340 -0.020 0.000 0.208 157 L C 2.400 179.215 176.870 -0.091 0.000 1.085 157 L CA 1.372 56.152 54.840 -0.101 0.000 0.755 157 L CB -0.748 41.202 42.059 -0.181 0.000 0.904 157 L HN 0.218 nan 8.230 nan 0.000 0.435 158 F N 0.553 120.438 119.950 -0.109 0.000 2.095 158 F HA -0.106 4.409 4.527 -0.020 0.000 0.298 158 F C 2.177 177.909 175.800 -0.114 0.000 1.104 158 F CA 1.860 59.800 58.000 -0.100 0.000 1.232 158 F CB -1.050 37.903 39.000 -0.078 0.000 0.987 158 F HN 0.122 nan 8.300 nan 0.000 0.475 159 G N -0.335 108.326 108.800 -0.231 0.000 2.440 159 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.218 159 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.218 159 G C 1.822 176.555 174.900 -0.278 0.000 1.154 159 G CA 0.949 45.884 45.100 -0.275 0.000 0.767 159 G HN 0.665 nan 8.290 nan 0.000 0.552 160 A N 0.380 122.987 122.820 -0.355 0.000 1.933 160 A HA 0.139 4.447 4.320 -0.020 0.000 0.218 160 A C 2.417 179.815 177.584 -0.311 0.000 1.175 160 A CA 1.226 53.075 52.037 -0.313 0.000 0.628 160 A CB -0.304 18.479 19.000 -0.362 0.000 0.814 160 A HN 0.363 nan 8.150 nan 0.000 0.444 161 L N -1.154 119.848 121.223 -0.369 0.000 2.179 161 L HA -0.048 4.280 4.340 -0.020 0.000 0.208 161 L C 3.017 179.600 176.870 -0.478 0.000 1.096 161 L CA 0.762 55.381 54.840 -0.368 0.000 0.779 161 L CB -0.600 41.289 42.059 -0.282 0.000 0.922 161 L HN 0.407 nan 8.230 nan 0.000 0.443 162 A N 0.522 122.983 122.820 -0.599 0.000 1.978 162 A HA -0.165 4.143 4.320 -0.020 0.000 0.220 162 A C 2.134 179.483 177.584 -0.392 0.000 1.170 162 A CA 1.996 53.654 52.037 -0.633 0.000 0.636 162 A CB -0.760 17.719 19.000 -0.868 0.000 0.810 162 A HN 0.355 nan 8.150 nan 0.000 0.448 163 V N -3.470 116.281 119.914 -0.271 0.000 3.649 163 V HA 0.090 4.198 4.120 -0.020 0.000 0.275 163 V C 1.638 177.641 176.094 -0.153 0.000 1.281 163 V CA 1.173 63.362 62.300 -0.184 0.000 1.143 163 V CB -0.514 31.236 31.823 -0.122 0.000 0.892 163 V HN 0.420 nan 8.190 nan 0.000 0.441 164 K N 1.240 121.539 120.400 -0.168 0.000 2.063 164 K HA -0.061 4.247 4.320 -0.020 0.000 0.208 164 K C -0.008 176.564 176.600 -0.046 0.000 1.048 164 K CA 2.065 58.294 56.287 -0.098 0.000 0.928 164 K CB -1.333 31.126 32.500 -0.069 0.000 0.713 164 K HN 0.480 nan 8.250 nan 0.000 0.442 165 P HA -0.168 nan 4.420 nan 0.000 0.216 165 P C 1.390 178.675 177.300 -0.026 0.000 1.150 165 P CA 1.554 64.658 63.100 0.008 0.000 0.837 165 P CB -0.027 31.692 31.700 0.031 0.000 0.786 166 S N -1.348 114.317 115.700 -0.059 0.000 2.440 166 S HA -0.051 4.407 4.470 -0.020 0.000 0.238 166 S C 1.959 176.525 174.600 -0.056 0.000 1.010 166 S CA 1.356 59.518 58.200 -0.063 0.000 0.972 166 S CB -1.629 61.516 63.200 -0.092 0.000 0.774 166 S HN 0.328 nan 8.310 nan 0.000 0.501 167 G N 0.596 109.363 108.800 -0.054 0.000 2.234 167 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.260 167 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.260 167 G C 0.037 174.902 174.900 -0.058 0.000 0.987 167 G CA 0.443 45.514 45.100 -0.048 0.000 0.625 167 G HN 0.592 nan 8.290 nan 0.000 0.532 168 L N 1.811 122.989 121.223 -0.074 0.000 2.418 168 L HA 0.558 4.886 4.340 -0.020 0.000 0.265 168 L C 1.505 178.325 176.870 -0.084 0.000 1.143 168 L CA -0.102 54.687 54.840 -0.085 0.000 0.809 168 L CB 1.221 43.213 42.059 -0.112 0.000 1.124 168 L HN 0.422 nan 8.230 nan 0.000 0.456 169 S N 0.574 116.228 115.700 -0.076 0.000 2.593 169 S HA 0.074 4.532 4.470 -0.020 0.000 0.269 169 S C 0.856 175.420 174.600 -0.060 0.000 1.334 169 S CA -0.431 57.739 58.200 -0.050 0.000 1.015 169 S CB 0.531 63.707 63.200 -0.039 0.000 0.912 169 S HN 0.542 nan 8.310 nan 0.000 0.541 170 F N 1.339 121.197 119.950 -0.154 0.000 2.091 170 F HA -0.117 4.398 4.527 -0.020 0.000 0.299 170 F C 2.493 178.181 175.800 -0.186 0.000 1.103 170 F CA 2.321 60.214 58.000 -0.179 0.000 1.228 170 F CB -0.432 38.460 39.000 -0.180 0.000 0.984 170 F HN 0.948 nan 8.300 nan 0.000 0.477 171 E N -0.434 119.718 120.200 -0.080 0.000 2.077 171 E HA -0.326 4.012 4.350 -0.020 0.000 0.193 171 E C 2.199 178.648 176.600 -0.251 0.000 0.989 171 E CA 1.364 57.665 56.400 -0.165 0.000 0.800 171 E CB -0.260 29.424 29.700 -0.027 0.000 0.746 171 E HN 0.466 nan 8.360 nan 0.000 0.452 172 Q N 0.473 120.162 119.800 -0.185 0.000 2.119 172 Q HA -0.075 4.253 4.340 -0.020 0.000 0.201 172 Q C 1.808 177.659 176.000 -0.248 0.000 0.972 172 Q CA 1.868 57.567 55.803 -0.173 0.000 0.847 172 Q CB -0.410 28.259 28.738 -0.115 0.000 0.903 172 Q HN 0.336 nan 8.270 nan 0.000 0.433 173 A N 0.080 122.714 122.820 -0.310 0.000 1.877 173 A HA -0.183 4.125 4.320 -0.020 0.000 0.216 173 A C 2.095 179.399 177.584 -0.467 0.000 1.186 173 A CA 1.865 53.695 52.037 -0.345 0.000 0.620 173 A CB -0.708 18.077 19.000 -0.358 0.000 0.822 173 A HN 0.518 nan 8.150 nan 0.000 0.443 174 M N -0.023 119.156 119.600 -0.701 0.000 2.080 174 M HA -0.223 4.245 4.480 -0.020 0.000 0.260 174 M C 2.137 177.869 176.300 -0.945 0.000 1.068 174 M CA 2.077 56.822 55.300 -0.925 0.000 1.109 174 M CB -0.653 31.230 32.600 -1.194 0.000 1.342 174 M HN 0.546 nan 8.290 nan 0.000 0.405 175 Q N -1.501 117.908 119.800 -0.652 0.000 2.020 175 Q HA -0.146 4.182 4.340 -0.020 0.000 0.202 175 Q C 1.954 177.831 176.000 -0.206 0.000 0.982 175 Q CA 2.219 57.823 55.803 -0.330 0.000 0.838 175 Q CB -0.463 28.202 28.738 -0.121 0.000 0.899 175 Q HN 0.527 nan 8.270 nan 0.000 0.423 176 T N 0.609 115.043 114.554 -0.200 0.000 2.777 176 T HA -0.080 4.258 4.350 -0.020 0.000 0.266 176 T C 1.661 176.287 174.700 -0.123 0.000 1.040 176 T CA 1.163 63.184 62.100 -0.133 0.000 1.141 176 T CB -0.048 68.746 68.868 -0.123 0.000 0.868 176 T HN 0.209 nan 8.240 nan 0.000 0.444 177 R N -0.245 120.151 120.500 -0.173 0.000 2.265 177 R HA 0.254 4.582 4.340 -0.020 0.000 0.194 177 R C 1.669 177.918 176.300 -0.085 0.000 0.931 177 R CA 0.268 56.294 56.100 -0.123 0.000 1.032 177 R CB 0.334 30.551 30.300 -0.139 0.000 0.980 177 R HN 0.234 nan 8.270 nan 0.000 0.497 178 V N -0.863 118.965 119.914 -0.143 0.000 3.097 178 V HA 0.018 4.126 4.120 -0.020 0.000 0.223 178 V C 1.474 177.643 176.094 0.126 0.000 1.199 178 V CA 0.459 62.754 62.300 -0.009 0.000 1.260 178 V CB -0.419 31.364 31.823 -0.067 0.000 1.155 178 V HN -0.035 nan 8.190 nan 0.000 0.509 179 F N 1.444 121.326 119.950 -0.114 0.000 2.095 179 F HA -0.188 4.327 4.527 -0.020 0.000 0.298 179 F C 2.601 178.328 175.800 -0.122 0.000 1.104 179 F CA 1.556 59.456 58.000 -0.168 0.000 1.232 179 F CB -1.251 37.568 39.000 -0.302 0.000 0.987 179 F HN 0.210 nan 8.300 nan 0.000 0.475 180 Q N -0.219 119.632 119.800 0.085 0.000 1.993 180 Q HA -0.158 4.170 4.340 -0.020 0.000 0.202 180 Q C -0.199 175.816 176.000 0.024 0.000 0.984 180 Q CA 1.892 57.707 55.803 0.019 0.000 0.837 180 Q CB -1.470 27.261 28.738 -0.011 0.000 0.902 180 Q HN 0.249 nan 8.270 nan 0.000 0.423 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 0.671 178.005 177.300 0.056 0.000 1.148 181 P CA 1.211 64.332 63.100 0.035 0.000 0.822 181 P CB 0.042 31.764 31.700 0.036 0.000 0.784 182 L N -1.578 119.703 121.223 0.097 0.000 2.591 182 L HA 0.129 4.457 4.340 -0.020 0.000 0.228 182 L C 0.442 177.360 176.870 0.080 0.000 1.133 182 L CA 0.202 55.114 54.840 0.120 0.000 0.880 182 L CB -0.638 41.562 42.059 0.235 0.000 1.033 182 L HN -0.037 nan 8.230 nan 0.000 0.450 183 K N 0.762 121.186 120.400 0.041 0.000 3.117 183 K HA -0.162 4.146 4.320 -0.020 0.000 0.269 183 K C -0.299 176.284 176.600 -0.029 0.000 1.098 183 K CA 0.343 56.632 56.287 0.002 0.000 0.785 183 K CB -1.670 30.836 32.500 0.011 0.000 1.242 183 K HN 0.299 nan 8.250 nan 0.000 0.491 184 L N 1.262 122.443 121.223 -0.069 0.000 2.389 184 L HA 0.154 4.482 4.340 -0.020 0.000 0.265 184 L C 0.978 177.614 176.870 -0.390 0.000 1.167 184 L CA -0.512 54.206 54.840 -0.203 0.000 1.045 184 L CB 0.210 42.110 42.059 -0.266 0.000 1.351 184 L HN 0.165 nan 8.230 nan 0.000 0.419 185 N N 0.121 118.642 118.700 -0.298 0.000 2.461 185 N HA -0.022 4.706 4.740 -0.020 0.000 0.188 185 N C 0.246 175.200 175.510 -0.926 0.000 1.134 185 N CA 0.532 53.288 53.050 -0.489 0.000 0.878 185 N CB 0.219 38.532 38.487 -0.290 0.000 0.972 185 N HN 0.562 nan 8.380 nan 0.000 0.456 186 H N -1.329 117.364 119.070 -0.629 0.000 2.676 186 H HA 0.316 4.860 4.556 -0.021 0.000 0.238 186 H C -0.643 174.112 175.328 -0.955 0.000 1.276 186 H CA -0.202 55.478 56.048 -0.614 0.000 0.983 186 H CB 0.414 30.082 29.762 -0.158 0.000 2.000 186 H HN -0.188 nan 8.280 nan 0.000 0.584 187 T N 0.482 114.147 114.554 -1.482 0.000 2.848 187 T HA 0.409 4.747 4.350 -0.020 0.000 0.285 187 T C -1.090 172.629 174.700 -1.635 0.000 0.995 187 T CA -0.660 60.605 62.100 -1.390 0.000 0.970 187 T CB 1.136 69.107 68.868 -1.496 0.000 0.976 187 T HN 0.279 nan 8.240 nan 0.000 0.441 188 W N 1.739 122.715 121.300 -0.540 0.000 3.127 188 W HA 0.576 5.225 4.660 -0.019 0.000 0.330 188 W C 0.482 176.877 176.519 -0.206 0.000 1.187 188 W CA -0.874 56.287 57.345 -0.307 0.000 1.198 188 W CB 0.876 30.167 29.460 -0.281 0.000 1.408 188 W HN 0.461 nan 8.180 nan 0.000 0.529 189 I N 1.296 121.969 120.570 0.172 0.000 2.585 189 I HA -0.008 4.150 4.170 -0.020 0.000 0.254 189 I C -0.038 176.095 176.117 0.027 0.000 1.129 189 I CA 0.758 62.105 61.300 0.079 0.000 1.455 189 I CB -0.061 37.998 38.000 0.097 0.000 1.111 189 I HN 0.385 nan 8.210 nan 0.000 0.433 190 N N -0.061 118.666 118.700 0.044 0.000 2.399 190 N HA 0.312 5.040 4.740 -0.020 0.000 0.280 190 N C -0.946 174.474 175.510 -0.149 0.000 1.008 190 N CA -0.360 52.659 53.050 -0.051 0.000 0.894 190 N CB 2.611 41.072 38.487 -0.044 0.000 1.273 190 N HN -0.226 nan 8.380 nan 0.000 0.486 191 V N 3.708 123.445 119.914 -0.295 0.000 2.470 191 V HA 0.212 4.320 4.120 -0.020 0.000 0.276 191 V C -1.795 173.976 176.094 -0.537 0.000 1.040 191 V CA -1.084 60.871 62.300 -0.575 0.000 1.008 191 V CB 0.336 31.786 31.823 -0.622 0.000 0.990 191 V HN 0.596 nan 8.190 nan 0.000 0.477 192 P HA 0.247 nan 4.420 nan 0.000 0.274 192 P C -2.070 175.004 177.300 -0.376 0.000 1.231 192 P CA -1.470 61.309 63.100 -0.534 0.000 0.790 192 P CB 0.235 31.525 31.700 -0.683 0.000 0.951 193 P HA -0.231 nan 4.420 nan 0.000 0.216 193 P C 1.154 178.371 177.300 -0.139 0.000 1.150 193 P CA 1.881 64.894 63.100 -0.146 0.000 0.843 193 P CB -0.324 31.316 31.700 -0.100 0.000 0.787 194 A N -0.256 122.463 122.820 -0.168 0.000 2.070 194 A HA -0.170 4.138 4.320 -0.020 0.000 0.220 194 A C 1.804 179.315 177.584 -0.122 0.000 1.159 194 A CA 1.441 53.404 52.037 -0.123 0.000 0.656 194 A CB -0.675 18.254 19.000 -0.119 0.000 0.800 194 A HN 0.130 nan 8.150 nan 0.000 0.453 195 E N -0.395 119.675 120.200 -0.218 0.000 2.481 195 E HA 0.022 4.360 4.350 -0.020 0.000 0.198 195 E C 1.191 177.722 176.600 -0.116 0.000 1.027 195 E CA 0.090 56.385 56.400 -0.176 0.000 0.900 195 E CB -0.142 29.338 29.700 -0.367 0.000 0.993 195 E HN 0.736 nan 8.360 nan 0.000 0.482 196 E N 1.510 121.650 120.200 -0.100 0.000 2.160 196 E HA -0.217 4.121 4.350 -0.020 0.000 0.195 196 E C 1.838 178.465 176.600 0.046 0.000 0.991 196 E CA 1.304 57.699 56.400 -0.009 0.000 0.810 196 E CB -0.165 29.534 29.700 -0.002 0.000 0.742 196 E HN 0.294 nan 8.360 nan 0.000 0.466 197 K N 0.258 120.679 120.400 0.034 0.000 2.360 197 K HA -0.110 4.198 4.320 -0.020 0.000 0.201 197 K C 1.101 177.743 176.600 0.071 0.000 1.046 197 K CA 1.562 57.885 56.287 0.060 0.000 0.945 197 K CB -0.090 32.438 32.500 0.046 0.000 0.750 197 K HN 0.024 nan 8.250 nan 0.000 0.464 198 N N -0.467 118.271 118.700 0.063 0.000 2.236 198 N HA 0.019 4.747 4.740 -0.020 0.000 0.196 198 N C -0.970 174.595 175.510 0.092 0.000 1.114 198 N CA -0.414 52.677 53.050 0.068 0.000 0.859 198 N CB 0.308 38.832 38.487 0.062 0.000 0.982 198 N HN 0.213 nan 8.380 nan 0.000 0.493 199 Y N 2.174 122.422 120.300 -0.086 0.000 2.539 199 Y HA 0.330 4.870 4.550 -0.016 0.000 0.352 199 Y C 0.363 176.190 175.900 -0.121 0.000 1.004 199 Y CA -1.366 56.641 58.100 -0.156 0.000 1.278 199 Y CB 0.161 38.458 38.460 -0.271 0.000 1.136 199 Y HN -0.000 nan 8.280 nan 0.000 0.528 200 A N 6.035 128.962 122.820 0.178 0.000 2.466 200 A HA -0.003 4.305 4.320 -0.020 0.000 0.238 200 A C -1.088 176.567 177.584 0.119 0.000 1.074 200 A CA -0.133 51.973 52.037 0.115 0.000 0.774 200 A CB 0.296 19.293 19.000 -0.004 0.000 1.015 200 A HN 0.926 nan 8.150 nan 0.000 0.498 201 W N 0.265 121.621 121.300 0.092 0.000 2.376 201 W HA 0.501 5.158 4.660 -0.006 0.000 0.322 201 W C 0.840 177.095 176.519 -0.440 0.000 1.160 201 W CA 0.472 57.662 57.345 -0.258 0.000 1.218 201 W CB 1.326 30.481 29.460 -0.509 0.000 1.205 201 W HN 0.941 nan 8.180 nan 0.000 0.559 202 G N 1.364 109.977 108.800 -0.312 0.000 2.476 202 G HA2 0.493 4.441 3.960 -0.020 0.000 0.286 202 G HA3 0.493 4.441 3.960 -0.020 0.000 0.286 202 G C -2.121 172.405 174.900 -0.624 0.000 1.177 202 G CA -0.416 44.218 45.100 -0.776 0.000 0.870 202 G HN 0.416 nan 8.290 nan 0.000 0.528 203 Y N -0.290 119.922 120.300 -0.147 0.000 2.361 203 Y HA 0.544 5.081 4.550 -0.022 0.000 0.337 203 Y C 0.402 176.296 175.900 -0.010 0.000 0.965 203 Y CA -0.834 57.239 58.100 -0.045 0.000 1.091 203 Y CB 2.275 40.714 38.460 -0.035 0.000 1.182 203 Y HN 0.487 nan 8.280 nan 0.000 0.450 204 R N 2.789 123.341 120.500 0.088 0.000 2.502 204 R HA 0.310 4.638 4.340 -0.020 0.000 0.300 204 R C -0.681 175.661 176.300 0.070 0.000 0.984 204 R CA -0.396 55.750 56.100 0.078 0.000 0.882 204 R CB 0.836 31.169 30.300 0.054 0.000 1.180 204 R HN 0.943 nan 8.270 nan 0.000 0.444 205 E N 2.669 122.911 120.200 0.070 0.000 2.360 205 E HA -0.275 4.063 4.350 -0.020 0.000 0.238 205 E C 0.585 177.218 176.600 0.054 0.000 1.186 205 E CA 0.818 57.248 56.400 0.051 0.000 0.719 205 E CB -1.102 28.618 29.700 0.035 0.000 1.236 205 E HN 1.189 nan 8.360 nan 0.000 0.386 206 G N -0.276 108.577 108.800 0.089 0.000 2.234 206 G HA2 -0.383 3.565 3.960 -0.020 0.000 0.260 206 G HA3 -0.383 3.565 3.960 -0.020 0.000 0.260 206 G C 0.250 175.237 174.900 0.144 0.000 0.987 206 G CA 0.841 46.001 45.100 0.099 0.000 0.625 206 G HN 0.285 nan 8.290 nan 0.000 0.532 207 K N 0.898 121.350 120.400 0.087 0.000 2.143 207 K HA 0.680 4.988 4.320 -0.020 0.000 0.272 207 K C 0.434 176.963 176.600 -0.118 0.000 1.001 207 K CA 0.012 56.300 56.287 0.001 0.000 0.915 207 K CB 1.679 34.159 32.500 -0.033 0.000 1.047 207 K HN 0.470 nan 8.250 nan 0.000 0.458 208 A N 2.389 125.028 122.820 -0.303 0.000 2.404 208 A HA 0.404 4.712 4.320 -0.020 0.000 0.273 208 A C -0.081 177.323 177.584 -0.301 0.000 1.144 208 A CA -0.432 51.224 52.037 -0.635 0.000 0.806 208 A CB -0.176 18.285 19.000 -0.899 0.000 1.080 208 A HN 0.544 nan 8.150 nan 0.000 0.509 209 V N 0.916 120.761 119.914 -0.115 0.000 3.049 209 V HA 0.713 4.821 4.120 -0.020 0.000 0.309 209 V C -0.760 175.427 176.094 0.155 0.000 1.148 209 V CA -0.833 61.512 62.300 0.075 0.000 0.990 209 V CB 1.312 33.162 31.823 0.045 0.000 1.039 209 V HN 0.963 nan 8.190 nan 0.000 0.430 210 H N 0.310 119.487 119.070 0.178 0.000 2.797 210 H HA 0.685 5.231 4.556 -0.016 0.000 0.372 210 H C -0.606 174.802 175.328 0.134 0.000 1.168 210 H CA -0.954 55.139 56.048 0.075 0.000 1.163 210 H CB 2.312 31.960 29.762 -0.190 0.000 1.778 210 H HN 0.809 nan 8.280 nan 0.000 0.551 211 V N 2.380 122.470 119.914 0.293 0.000 2.673 211 V HA -0.004 4.104 4.120 -0.020 0.000 0.303 211 V C -0.238 175.967 176.094 0.184 0.000 1.046 211 V CA 0.353 62.784 62.300 0.217 0.000 1.126 211 V CB 0.657 32.611 31.823 0.218 0.000 0.934 211 V HN 0.744 nan 8.190 nan 0.000 0.487 212 S N 7.388 123.181 115.700 0.156 0.000 2.586 212 S HA 0.488 4.946 4.470 -0.020 0.000 0.274 212 S C -2.300 172.384 174.600 0.140 0.000 1.281 212 S CA -0.715 57.562 58.200 0.129 0.000 1.035 212 S CB 1.083 64.341 63.200 0.097 0.000 0.962 212 S HN 0.831 nan 8.310 nan 0.000 0.512 213 P HA 0.422 nan 4.420 nan 0.000 0.266 213 P C -0.133 177.219 177.300 0.087 0.000 1.195 213 P CA 0.007 63.153 63.100 0.077 0.000 0.768 213 P CB 0.379 32.106 31.700 0.045 0.000 0.838 214 G N 0.242 109.087 108.800 0.075 0.000 2.698 214 G HA2 0.564 4.512 3.960 -0.020 0.000 0.293 214 G HA3 0.564 4.512 3.960 -0.020 0.000 0.293 214 G C -1.405 173.494 174.900 -0.002 0.000 1.437 214 G CA -0.529 44.617 45.100 0.076 0.000 0.852 214 G HN 0.546 nan 8.290 nan 0.000 0.499 215 A N 0.440 123.247 122.820 -0.022 0.000 2.511 215 A HA 0.556 4.864 4.320 -0.020 0.000 0.242 215 A C 1.427 178.954 177.584 -0.096 0.000 1.069 215 A CA 0.423 52.423 52.037 -0.061 0.000 0.763 215 A CB -0.308 18.653 19.000 -0.065 0.000 1.001 215 A HN 1.742 nan 8.150 nan 0.000 0.498 216 L N 0.239 121.373 121.223 -0.149 0.000 4.429 216 L HA -0.326 4.002 4.340 -0.020 0.000 0.422 216 L C 1.284 177.918 176.870 -0.393 0.000 1.149 216 L CA 0.750 55.450 54.840 -0.235 0.000 0.972 216 L CB -1.785 40.196 42.059 -0.130 0.000 2.059 216 L HN 1.016 nan 8.230 nan 0.000 0.870 217 D N 0.355 120.489 120.400 -0.443 0.000 2.117 217 D HA -0.152 4.476 4.640 -0.020 0.000 0.197 217 D C 1.951 177.817 176.300 -0.724 0.000 0.987 217 D CA 1.517 54.981 54.000 -0.893 0.000 0.829 217 D CB -0.117 40.377 40.800 -0.511 0.000 0.961 217 D HN 0.450 nan 8.370 nan 0.000 0.460 218 A N 0.797 123.369 122.820 -0.413 0.000 1.908 218 A HA -0.214 4.094 4.320 -0.020 0.000 0.218 218 A C 2.125 179.515 177.584 -0.323 0.000 1.181 218 A CA 1.941 53.827 52.037 -0.252 0.000 0.627 218 A CB -0.678 18.263 19.000 -0.099 0.000 0.818 218 A HN 0.217 nan 8.150 nan 0.000 0.445 219 E N -0.266 119.539 120.200 -0.659 0.000 2.150 219 E HA 0.085 4.423 4.350 -0.020 0.000 0.193 219 E C 1.952 178.389 176.600 -0.272 0.000 0.985 219 E CA 1.333 57.287 56.400 -0.743 0.000 0.814 219 E CB -0.255 28.916 29.700 -0.882 0.000 0.752 219 E HN 0.599 nan 8.360 nan 0.000 0.466 220 A N -0.508 122.146 122.820 -0.277 0.000 2.085 220 A HA 0.116 4.424 4.320 -0.020 0.000 0.208 220 A C 0.705 178.345 177.584 0.094 0.000 1.191 220 A CA 0.550 52.550 52.037 -0.062 0.000 0.799 220 A CB 0.038 19.045 19.000 0.013 0.000 0.877 220 A HN 0.406 nan 8.150 nan 0.000 0.473 221 Y N -4.439 115.881 120.300 0.033 0.000 3.075 221 Y HA 0.452 4.990 4.550 -0.020 0.000 0.270 221 Y C 0.727 176.650 175.900 0.039 0.000 1.071 221 Y CA -0.518 57.618 58.100 0.059 0.000 1.269 221 Y CB -0.429 38.072 38.460 0.068 0.000 1.291 221 Y HN -0.007 nan 8.280 nan 0.000 0.613 222 G N 0.837 109.594 108.800 -0.072 0.000 3.434 222 G HA2 0.416 4.364 3.960 -0.020 0.000 0.258 222 G HA3 0.416 4.364 3.960 -0.020 0.000 0.258 222 G C -0.380 174.511 174.900 -0.016 0.000 1.128 222 G CA -0.029 45.055 45.100 -0.026 0.000 0.792 222 G HN 0.111 nan 8.290 nan 0.000 0.539 223 V N 0.549 120.456 119.914 -0.011 0.000 2.607 223 V HA 0.432 4.540 4.120 -0.020 0.000 0.289 223 V C -0.254 175.763 176.094 -0.128 0.000 1.053 223 V CA -0.457 61.786 62.300 -0.095 0.000 0.996 223 V CB 1.487 33.195 31.823 -0.192 0.000 0.995 223 V HN 0.152 nan 8.190 nan 0.000 0.476 224 K N 2.304 122.588 120.400 -0.194 0.000 2.259 224 K HA 0.817 5.125 4.320 -0.020 0.000 0.252 224 K C -0.501 175.971 176.600 -0.213 0.000 0.936 224 K CA -0.259 55.903 56.287 -0.208 0.000 0.810 224 K CB 2.017 34.313 32.500 -0.341 0.000 1.143 224 K HN 0.699 nan 8.250 nan 0.000 0.427 225 S N -0.159 115.479 115.700 -0.104 0.000 2.656 225 S HA 0.634 5.092 4.470 -0.020 0.000 0.273 225 S C -1.260 173.387 174.600 0.077 0.000 1.168 225 S CA -0.702 57.432 58.200 -0.110 0.000 0.817 225 S CB 0.940 64.047 63.200 -0.155 0.000 1.146 225 S HN 0.697 nan 8.310 nan 0.000 0.475 226 T N -0.029 114.558 114.554 0.056 0.000 2.936 226 T HA 0.544 4.882 4.350 -0.020 0.000 0.282 226 T C 1.189 175.965 174.700 0.128 0.000 1.003 226 T CA -0.539 61.642 62.100 0.136 0.000 1.005 226 T CB 0.880 69.767 68.868 0.032 0.000 1.097 226 T HN 0.441 nan 8.240 nan 0.000 0.532 227 I N 0.633 121.289 120.570 0.144 0.000 2.394 227 I HA -0.022 4.136 4.170 -0.020 0.000 0.251 227 I C 2.318 178.526 176.117 0.152 0.000 1.136 227 I CA 1.417 62.809 61.300 0.154 0.000 1.425 227 I CB -0.511 37.601 38.000 0.187 0.000 1.079 227 I HN 0.815 nan 8.210 nan 0.000 0.425 228 E N -0.006 120.164 120.200 -0.051 0.000 2.072 228 E HA -0.219 4.119 4.350 -0.020 0.000 0.191 228 E C 1.660 178.307 176.600 0.079 0.000 0.985 228 E CA 1.423 57.781 56.400 -0.069 0.000 0.801 228 E CB -0.166 29.369 29.700 -0.275 0.000 0.750 228 E HN 0.471 nan 8.360 nan 0.000 0.452 229 D N 0.105 120.525 120.400 0.033 0.000 2.144 229 D HA -0.114 4.514 4.640 -0.020 0.000 0.200 229 D C 1.805 178.193 176.300 0.147 0.000 0.978 229 D CA 0.908 54.932 54.000 0.041 0.000 0.833 229 D CB 0.025 40.778 40.800 -0.078 0.000 0.961 229 D HN 0.060 nan 8.370 nan 0.000 0.470 230 M N 0.150 119.856 119.600 0.177 0.000 2.229 230 M HA 0.034 4.502 4.480 -0.020 0.000 0.264 230 M C 2.187 178.654 176.300 0.278 0.000 1.063 230 M CA 0.634 56.100 55.300 0.277 0.000 1.114 230 M CB -1.021 31.723 32.600 0.239 0.000 1.387 230 M HN -0.020 nan 8.290 nan 0.000 0.420 231 A N -0.238 122.724 122.820 0.237 0.000 1.930 231 A HA -0.173 4.135 4.320 -0.020 0.000 0.217 231 A C 2.374 180.028 177.584 0.118 0.000 1.175 231 A CA 1.689 53.828 52.037 0.170 0.000 0.627 231 A CB -0.656 18.469 19.000 0.207 0.000 0.815 231 A HN 0.453 nan 8.150 nan 0.000 0.443 232 R N -1.292 119.301 120.500 0.156 0.000 2.092 232 R HA -0.160 4.168 4.340 -0.020 0.000 0.231 232 R C 2.124 178.528 176.300 0.174 0.000 1.119 232 R CA 1.510 57.684 56.100 0.123 0.000 0.970 232 R CB -0.365 30.009 30.300 0.123 0.000 0.864 232 R HN 0.837 nan 8.270 nan 0.000 0.440 233 W N 0.371 121.689 121.300 0.031 0.000 2.355 233 W HA -0.195 4.453 4.660 -0.019 0.000 0.309 233 W C 1.405 177.869 176.519 -0.092 0.000 1.206 233 W CA 1.165 58.524 57.345 0.023 0.000 1.284 233 W CB -0.086 29.434 29.460 0.100 0.000 1.145 233 W HN -0.040 nan 8.180 nan 0.000 0.502 234 V N 1.568 121.438 119.914 -0.072 0.000 2.343 234 V HA -0.354 3.754 4.120 -0.020 0.000 0.247 234 V C 2.423 178.201 176.094 -0.526 0.000 1.051 234 V CA 2.345 64.397 62.300 -0.413 0.000 1.036 234 V CB -1.072 30.636 31.823 -0.192 0.000 0.654 234 V HN 0.264 nan 8.190 nan 0.000 0.451 235 Q N -0.244 119.390 119.800 -0.278 0.000 2.135 235 Q HA -0.189 4.139 4.340 -0.020 0.000 0.204 235 Q C 2.470 178.293 176.000 -0.294 0.000 0.981 235 Q CA 1.963 57.613 55.803 -0.254 0.000 0.856 235 Q CB -0.299 28.359 28.738 -0.134 0.000 0.902 235 Q HN 0.610 nan 8.270 nan 0.000 0.425 236 S N 0.928 116.468 115.700 -0.266 0.000 2.383 236 S HA -0.079 4.378 4.470 -0.020 0.000 0.227 236 S C 1.540 175.886 174.600 -0.422 0.000 1.026 236 S CA 0.895 58.944 58.200 -0.253 0.000 0.981 236 S CB -0.162 62.966 63.200 -0.120 0.000 0.818 236 S HN 0.378 nan 8.310 nan 0.000 0.472 237 N N 1.061 119.332 118.700 -0.715 0.000 2.409 237 N HA 0.129 4.857 4.740 -0.020 0.000 0.179 237 N C 1.543 176.544 175.510 -0.848 0.000 1.032 237 N CA 0.446 52.972 53.050 -0.874 0.000 0.898 237 N CB -0.099 37.598 38.487 -1.317 0.000 0.971 237 N HN 0.336 nan 8.380 nan 0.000 0.441 238 L N 0.556 121.291 121.223 -0.813 0.000 2.109 238 L HA -0.027 4.301 4.340 -0.020 0.000 0.207 238 L C 0.367 177.062 176.870 -0.292 0.000 1.086 238 L CA 1.149 55.673 54.840 -0.526 0.000 0.760 238 L CB 0.156 41.953 42.059 -0.436 0.000 0.910 238 L HN -0.051 nan 8.230 nan 0.000 0.437 239 K N -0.367 119.873 120.400 -0.267 0.000 2.954 239 K HA 0.200 4.508 4.320 -0.020 0.000 0.171 239 K C -1.954 174.554 176.600 -0.153 0.000 1.079 239 K CA -1.157 55.025 56.287 -0.176 0.000 0.908 239 K CB 1.149 33.562 32.500 -0.145 0.000 1.142 239 K HN -0.088 nan 8.250 nan 0.000 0.613 240 P HA -0.161 nan 4.420 nan 0.000 0.222 240 P C 1.023 178.278 177.300 -0.075 0.000 1.147 240 P CA 0.901 63.933 63.100 -0.113 0.000 0.790 240 P CB 0.277 31.916 31.700 -0.103 0.000 0.780 241 L N -0.341 120.839 121.223 -0.072 0.000 2.456 241 L HA -0.089 4.239 4.340 -0.020 0.000 0.224 241 L C 1.674 178.515 176.870 -0.048 0.000 1.148 241 L CA 1.075 55.883 54.840 -0.054 0.000 0.825 241 L CB -0.762 41.266 42.059 -0.052 0.000 0.937 241 L HN -0.074 nan 8.230 nan 0.000 0.450 242 D N 0.013 120.379 120.400 -0.057 0.000 2.347 242 D HA 0.121 4.749 4.640 -0.020 0.000 0.213 242 D C 0.880 177.159 176.300 -0.036 0.000 0.985 242 D CA 0.442 54.413 54.000 -0.048 0.000 0.879 242 D CB 0.249 41.015 40.800 -0.058 0.000 0.919 242 D HN 0.227 nan 8.370 nan 0.000 0.526 243 I N 2.078 122.628 120.570 -0.035 0.000 2.517 243 I HA -0.030 4.128 4.170 -0.020 0.000 0.285 243 I C 1.475 177.585 176.117 -0.012 0.000 1.106 243 I CA -0.305 60.984 61.300 -0.017 0.000 1.402 243 I CB 0.725 38.718 38.000 -0.012 0.000 1.399 243 I HN -0.161 nan 8.210 nan 0.000 0.535 244 N N 4.620 123.316 118.700 -0.007 0.000 2.142 244 N HA -0.119 4.608 4.740 -0.020 0.000 0.186 244 N C 0.176 175.684 175.510 -0.003 0.000 1.023 244 N CA 1.051 54.097 53.050 -0.006 0.000 0.852 244 N CB -0.072 38.412 38.487 -0.005 0.000 0.998 244 N HN 0.572 nan 8.380 nan 0.000 0.424 245 E N 1.797 121.998 120.200 0.002 0.000 2.238 245 E HA 0.031 4.369 4.350 -0.020 0.000 0.264 245 E C 0.871 177.473 176.600 0.004 0.000 1.136 245 E CA 0.127 56.529 56.400 0.003 0.000 0.929 245 E CB 0.486 30.191 29.700 0.008 0.000 1.010 245 E HN 0.197 nan 8.360 nan 0.000 0.440 246 K N 1.487 121.887 120.400 0.000 0.000 2.020 246 K HA -0.212 4.096 4.320 -0.020 0.000 0.212 246 K C 1.960 178.564 176.600 0.006 0.000 1.050 246 K CA 2.025 58.313 56.287 0.001 0.000 0.929 246 K CB -0.354 32.146 32.500 -0.001 0.000 0.714 246 K HN 0.612 nan 8.250 nan 0.000 0.443 247 T N 0.088 114.647 114.554 0.007 0.000 2.915 247 T HA -0.084 4.254 4.350 -0.020 0.000 0.269 247 T C 1.839 176.553 174.700 0.024 0.000 1.071 247 T CA 0.709 62.817 62.100 0.013 0.000 1.132 247 T CB -0.133 68.739 68.868 0.007 0.000 0.878 247 T HN 0.039 nan 8.240 nan 0.000 0.479 248 L N 1.421 122.659 121.223 0.025 0.000 2.072 248 L HA 0.097 4.425 4.340 -0.020 0.000 0.205 248 L C 2.826 179.720 176.870 0.040 0.000 1.079 248 L CA 1.893 56.760 54.840 0.044 0.000 0.752 248 L CB -1.051 41.038 42.059 0.050 0.000 0.906 248 L HN 0.450 nan 8.230 nan 0.000 0.436 249 Q N -0.834 118.978 119.800 0.019 0.000 2.096 249 Q HA -0.312 4.016 4.340 -0.020 0.000 0.204 249 Q C 2.248 178.253 176.000 0.008 0.000 0.982 249 Q CA 2.295 58.099 55.803 0.002 0.000 0.850 249 Q CB -0.341 28.392 28.738 -0.008 0.000 0.901 249 Q HN 0.711 nan 8.270 nan 0.000 0.422 250 Q N -0.537 119.273 119.800 0.018 0.000 2.084 250 Q HA -0.121 4.207 4.340 -0.020 0.000 0.202 250 Q C 2.045 178.075 176.000 0.050 0.000 0.978 250 Q CA 1.508 57.326 55.803 0.026 0.000 0.844 250 Q CB -0.346 28.407 28.738 0.026 0.000 0.898 250 Q HN 0.594 nan 8.270 nan 0.000 0.426 251 G N 0.688 109.526 108.800 0.063 0.000 2.418 251 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.217 251 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.217 251 G C 1.343 176.314 174.900 0.119 0.000 1.158 251 G CA 0.868 46.026 45.100 0.097 0.000 0.771 251 G HN 0.330 nan 8.290 nan 0.000 0.545 252 I N 0.380 121.003 120.570 0.088 0.000 2.208 252 I HA -0.239 3.919 4.170 -0.020 0.000 0.245 252 I C 3.046 179.203 176.117 0.066 0.000 1.097 252 I CA 1.332 62.674 61.300 0.071 0.000 1.363 252 I CB -0.207 37.777 38.000 -0.028 0.000 1.051 252 I HN 0.224 nan 8.210 nan 0.000 0.413 253 Q N 0.201 120.023 119.800 0.036 0.000 2.124 253 Q HA -0.159 4.169 4.340 -0.020 0.000 0.202 253 Q C 2.372 178.411 176.000 0.064 0.000 0.977 253 Q CA 1.297 57.114 55.803 0.024 0.000 0.850 253 Q CB -0.152 28.586 28.738 -0.000 0.000 0.901 253 Q HN 0.533 nan 8.270 nan 0.000 0.429 254 L N 0.033 121.318 121.223 0.103 0.000 2.141 254 L HA -0.127 4.201 4.340 -0.020 0.000 0.209 254 L C 2.385 179.417 176.870 0.270 0.000 1.094 254 L CA 0.756 55.696 54.840 0.167 0.000 0.763 254 L CB -0.499 41.666 42.059 0.176 0.000 0.908 254 L HN 0.195 nan 8.230 nan 0.000 0.437 255 A N -0.720 122.256 122.820 0.259 0.000 2.066 255 A HA -0.154 4.154 4.320 -0.020 0.000 0.218 255 A C 2.050 179.871 177.584 0.394 0.000 1.157 255 A CA 1.035 53.281 52.037 0.347 0.000 0.670 255 A CB -0.208 19.023 19.000 0.386 0.000 0.804 255 A HN 0.489 nan 8.150 nan 0.000 0.453 256 Q N 0.037 119.983 119.800 0.243 0.000 2.280 256 Q HA 0.183 4.511 4.340 -0.020 0.000 0.201 256 Q C -0.101 175.928 176.000 0.048 0.000 0.890 256 Q CA -0.292 55.593 55.803 0.137 0.000 0.947 256 Q CB 0.397 29.138 28.738 0.005 0.000 1.081 256 Q HN 0.493 nan 8.270 nan 0.000 0.502 257 S N 0.971 116.683 115.700 0.019 0.000 2.593 257 S HA 0.239 4.697 4.470 -0.020 0.000 0.269 257 S C 0.089 174.504 174.600 -0.309 0.000 1.334 257 S CA -0.220 57.834 58.200 -0.244 0.000 1.015 257 S CB 0.614 63.523 63.200 -0.484 0.000 0.912 257 S HN 0.222 nan 8.310 nan 0.000 0.541 258 R N 1.256 121.540 120.500 -0.360 0.000 2.215 258 R HA 0.266 4.594 4.340 -0.020 0.000 0.336 258 R C -0.425 175.705 176.300 -0.284 0.000 0.996 258 R CA -0.170 55.834 56.100 -0.161 0.000 0.847 258 R CB 0.458 30.648 30.300 -0.183 0.000 1.127 258 R HN 0.688 nan 8.270 nan 0.000 0.465 259 Y N 0.640 120.942 120.300 0.005 0.000 2.479 259 Y HA 0.158 4.696 4.550 -0.020 0.000 0.283 259 Y C 0.119 175.689 175.900 -0.551 0.000 1.109 259 Y CA 0.220 58.150 58.100 -0.283 0.000 1.239 259 Y CB 0.539 38.842 38.460 -0.261 0.000 1.108 259 Y HN 0.469 nan 8.280 nan 0.000 0.548 260 W N -0.450 121.023 121.300 0.289 0.000 3.083 260 W HA 0.565 5.213 4.660 -0.020 0.000 0.333 260 W C -0.961 175.667 176.519 0.181 0.000 1.217 260 W CA -1.066 56.404 57.345 0.207 0.000 1.170 260 W CB 1.073 30.638 29.460 0.175 0.000 1.437 260 W HN -0.465 nan 8.180 nan 0.000 0.557 261 Q N 1.346 121.347 119.800 0.336 0.000 2.356 261 Q HA 0.683 5.011 4.340 -0.020 0.000 0.270 261 Q C -1.044 174.972 176.000 0.028 0.000 1.058 261 Q CA -0.589 55.233 55.803 0.032 0.000 0.802 261 Q CB 2.254 30.934 28.738 -0.098 0.000 1.303 261 Q HN 0.487 nan 8.270 nan 0.000 0.444 262 T N 0.838 115.360 114.554 -0.054 0.000 2.965 262 T HA 0.670 5.008 4.350 -0.020 0.000 0.306 262 T C 0.549 175.199 174.700 -0.084 0.000 0.991 262 T CA 0.227 62.304 62.100 -0.038 0.000 1.001 262 T CB 1.133 70.002 68.868 0.001 0.000 0.984 262 T HN 1.097 nan 8.240 nan 0.000 0.446 263 G N 4.702 113.451 108.800 -0.084 0.000 2.556 263 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.283 263 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.283 263 G C 0.200 175.017 174.900 -0.138 0.000 1.177 263 G CA 0.616 45.663 45.100 -0.087 0.000 0.978 263 G HN 1.235 nan 8.290 nan 0.000 0.554 264 D N 0.081 120.403 120.400 -0.130 0.000 2.463 264 D HA 0.337 4.965 4.640 -0.020 0.000 0.224 264 D C 0.983 177.161 176.300 -0.203 0.000 1.174 264 D CA 0.138 54.040 54.000 -0.163 0.000 0.829 264 D CB 0.064 40.814 40.800 -0.083 0.000 0.993 264 D HN 0.593 nan 8.370 nan 0.000 0.497 265 M N 0.821 120.296 119.600 -0.209 0.000 2.404 265 M HA 0.412 4.880 4.480 -0.020 0.000 0.338 265 M C -1.687 174.477 176.300 -0.226 0.000 1.150 265 M CA -0.592 54.657 55.300 -0.086 0.000 1.016 265 M CB 1.694 34.331 32.600 0.063 0.000 1.672 265 M HN -0.168 nan 8.290 nan 0.000 0.448 266 Y N 1.761 122.166 120.300 0.176 0.000 2.393 266 Y HA 0.394 4.931 4.550 -0.020 0.000 0.341 266 Y C -0.288 175.774 175.900 0.270 0.000 0.988 266 Y CA -0.614 57.605 58.100 0.198 0.000 1.078 266 Y CB 1.573 40.116 38.460 0.138 0.000 1.203 266 Y HN 0.573 nan 8.280 nan 0.000 0.453 267 Q N 1.797 121.882 119.800 0.475 0.000 2.303 267 Q HA 0.578 4.906 4.340 -0.020 0.000 0.257 267 Q C -0.095 176.216 176.000 0.518 0.000 0.941 267 Q CA -0.244 55.847 55.803 0.480 0.000 0.931 267 Q CB 1.235 30.278 28.738 0.508 0.000 1.215 267 Q HN 0.894 nan 8.270 nan 0.000 0.437 268 G N 2.680 111.758 108.800 0.463 0.000 2.857 268 G HA2 0.511 4.459 3.960 -0.020 0.000 0.217 268 G HA3 0.511 4.459 3.960 -0.020 0.000 0.217 268 G C -0.990 174.096 174.900 0.310 0.000 1.357 268 G CA -0.843 44.559 45.100 0.504 0.000 1.033 268 G HN 0.586 nan 8.290 nan 0.000 0.571 269 L N 1.234 122.608 121.223 0.253 0.000 2.270 269 L HA 0.450 4.778 4.340 -0.020 0.000 0.286 269 L C 1.366 178.298 176.870 0.104 0.000 1.059 269 L CA 0.473 55.331 54.840 0.030 0.000 0.839 269 L CB 0.465 42.540 42.059 0.025 0.000 1.221 269 L HN 1.057 nan 8.230 nan 0.000 0.431 270 G N 2.135 110.973 108.800 0.063 0.000 3.909 270 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.218 270 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.218 270 G C 0.042 175.012 174.900 0.117 0.000 1.404 270 G CA -0.192 44.944 45.100 0.060 0.000 0.905 270 G HN 0.505 nan 8.290 nan 0.000 0.589 271 W N 2.222 123.664 121.300 0.236 0.000 2.123 271 W HA 0.564 5.212 4.660 -0.019 0.000 0.351 271 W C 0.895 177.573 176.519 0.264 0.000 1.292 271 W CA -0.008 57.473 57.345 0.227 0.000 1.263 271 W CB 0.354 29.919 29.460 0.174 0.000 1.165 271 W HN 0.365 nan 8.180 nan 0.000 0.590 272 E N 1.053 121.617 120.200 0.607 0.000 2.312 272 E HA 0.602 4.940 4.350 -0.020 0.000 0.267 272 E C -0.942 175.952 176.600 0.490 0.000 0.894 272 E CA -1.147 55.566 56.400 0.521 0.000 0.773 272 E CB 1.883 31.883 29.700 0.500 0.000 1.241 272 E HN 0.168 nan 8.360 nan 0.000 0.432 273 M N 1.703 121.541 119.600 0.396 0.000 2.531 273 M HA 0.473 4.941 4.480 -0.020 0.000 0.286 273 M C -1.660 174.849 176.300 0.349 0.000 1.232 273 M CA -0.348 55.123 55.300 0.284 0.000 0.877 273 M CB 1.820 34.526 32.600 0.176 0.000 1.726 273 M HN 0.295 nan 8.290 nan 0.000 0.463 274 L N 0.574 121.965 121.223 0.280 0.000 2.371 274 L HA 0.566 4.894 4.340 -0.020 0.000 0.262 274 L C -0.827 176.201 176.870 0.262 0.000 1.006 274 L CA -0.645 54.366 54.840 0.286 0.000 0.818 274 L CB 1.956 44.095 42.059 0.132 0.000 1.354 274 L HN 0.555 nan 8.230 nan 0.000 0.415 275 D N 0.942 121.488 120.400 0.245 0.000 2.424 275 D HA -0.001 4.627 4.640 -0.020 0.000 0.244 275 D C -0.915 175.511 176.300 0.209 0.000 1.134 275 D CA 0.176 54.283 54.000 0.179 0.000 0.881 275 D CB 1.142 42.018 40.800 0.128 0.000 1.191 275 D HN 0.349 nan 8.370 nan 0.000 0.445 276 W N 4.636 125.982 121.300 0.078 0.000 2.469 276 W HA 0.289 4.937 4.660 -0.020 0.000 0.320 276 W C -2.318 174.246 176.519 0.075 0.000 1.086 276 W CA -1.859 55.551 57.345 0.109 0.000 1.211 276 W CB 1.198 30.741 29.460 0.138 0.000 1.298 276 W HN 0.232 nan 8.180 nan 0.000 0.525 277 P HA 0.115 nan 4.420 nan 0.000 0.271 277 P C -0.413 176.556 177.300 -0.551 0.000 1.218 277 P CA 0.080 62.426 63.100 -1.256 0.000 0.780 277 P CB 1.630 32.781 31.700 -0.915 0.000 0.901 278 V N -0.634 118.981 119.914 -0.499 0.000 2.975 278 V HA 0.539 4.647 4.120 -0.020 0.000 0.318 278 V C 0.087 175.921 176.094 -0.434 0.000 1.077 278 V CA -1.125 60.991 62.300 -0.307 0.000 1.000 278 V CB 1.417 33.081 31.823 -0.265 0.000 1.066 278 V HN 0.579 nan 8.190 nan 0.000 0.452 279 N N 3.199 121.663 118.700 -0.393 0.000 2.419 279 N HA 0.405 5.133 4.740 -0.020 0.000 0.264 279 N C -1.291 173.851 175.510 -0.614 0.000 1.031 279 N CA -2.307 50.488 53.050 -0.426 0.000 0.951 279 N CB 1.449 39.767 38.487 -0.282 0.000 1.101 279 N HN 0.522 nan 8.380 nan 0.000 0.488 280 P HA -0.121 nan 4.420 nan 0.000 0.215 280 P C 0.204 177.128 177.300 -0.627 0.000 1.153 280 P CA 1.219 63.623 63.100 -1.160 0.000 0.853 280 P CB 0.391 30.983 31.700 -1.846 0.000 0.788 281 D N -0.541 119.587 120.400 -0.452 0.000 2.265 281 D HA -0.108 4.520 4.640 -0.020 0.000 0.208 281 D C 2.191 178.351 176.300 -0.234 0.000 0.977 281 D CA 1.005 54.837 54.000 -0.281 0.000 0.871 281 D CB -0.740 39.933 40.800 -0.212 0.000 0.925 281 D HN 0.165 nan 8.370 nan 0.000 0.485 282 S N -0.137 115.405 115.700 -0.264 0.000 2.357 282 S HA -0.048 4.410 4.470 -0.020 0.000 0.221 282 S C 1.993 176.489 174.600 -0.175 0.000 1.031 282 S CA 0.619 58.700 58.200 -0.198 0.000 0.982 282 S CB -0.085 62.997 63.200 -0.197 0.000 0.853 282 S HN 0.414 nan 8.310 nan 0.000 0.458 283 I N -1.184 119.237 120.570 -0.249 0.000 2.617 283 I HA 0.061 4.219 4.170 -0.020 0.000 0.256 283 I C 1.942 178.013 176.117 -0.077 0.000 1.167 283 I CA 0.902 62.107 61.300 -0.158 0.000 1.469 283 I CB -0.461 37.335 38.000 -0.340 0.000 1.098 283 I HN 0.214 nan 8.210 nan 0.000 0.436 284 I N 2.049 122.527 120.570 -0.154 0.000 2.162 284 I HA -0.198 3.960 4.170 -0.020 0.000 0.238 284 I C 2.288 178.354 176.117 -0.085 0.000 1.076 284 I CA 1.362 62.596 61.300 -0.110 0.000 1.353 284 I CB -0.635 37.281 38.000 -0.139 0.000 1.063 284 I HN 0.265 nan 8.210 nan 0.000 0.408 285 N N 1.282 119.924 118.700 -0.097 0.000 2.188 285 N HA -0.112 4.616 4.740 -0.020 0.000 0.184 285 N C 1.887 177.362 175.510 -0.058 0.000 1.018 285 N CA 1.560 54.566 53.050 -0.074 0.000 0.858 285 N CB -0.771 37.668 38.487 -0.079 0.000 0.989 285 N HN 0.416 nan 8.380 nan 0.000 0.426 286 G N 0.536 109.304 108.800 -0.052 0.000 2.448 286 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.219 286 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.219 286 G C 1.626 176.518 174.900 -0.014 0.000 1.127 286 G CA 1.275 46.360 45.100 -0.025 0.000 0.766 286 G HN 0.512 nan 8.290 nan 0.000 0.552 287 S N -0.279 115.411 115.700 -0.017 0.000 2.489 287 S HA 0.002 4.460 4.470 -0.020 0.000 0.228 287 S C 0.877 175.430 174.600 -0.079 0.000 0.995 287 S CA 0.155 58.328 58.200 -0.044 0.000 0.934 287 S CB -0.028 63.133 63.200 -0.065 0.000 0.771 287 S HN 0.320 nan 8.310 nan 0.000 0.522 288 D N 2.038 122.398 120.400 -0.066 0.000 2.455 288 D HA 0.055 4.683 4.640 -0.020 0.000 0.241 288 D C 0.434 176.694 176.300 -0.067 0.000 1.138 288 D CA 0.063 54.025 54.000 -0.064 0.000 0.877 288 D CB 0.502 41.273 40.800 -0.049 0.000 1.187 288 D HN 0.055 nan 8.370 nan 0.000 0.451 289 N N 2.851 121.512 118.700 -0.066 0.000 2.364 289 N HA -0.181 4.547 4.740 -0.020 0.000 0.183 289 N C 1.559 177.042 175.510 -0.044 0.000 1.022 289 N CA 0.708 53.718 53.050 -0.066 0.000 0.883 289 N CB -0.120 38.337 38.487 -0.049 0.000 0.965 289 N HN 0.634 nan 8.380 nan 0.000 0.438 290 K N 0.185 120.565 120.400 -0.033 0.000 2.211 290 K HA -0.056 4.252 4.320 -0.020 0.000 0.204 290 K C 1.635 178.220 176.600 -0.026 0.000 1.047 290 K CA 1.069 57.343 56.287 -0.022 0.000 0.935 290 K CB 0.011 32.499 32.500 -0.020 0.000 0.728 290 K HN 0.190 nan 8.250 nan 0.000 0.452 291 I N 0.615 121.162 120.570 -0.037 0.000 3.194 291 I HA 0.031 4.189 4.170 -0.020 0.000 0.271 291 I C 2.467 178.555 176.117 -0.048 0.000 1.150 291 I CA 0.456 61.733 61.300 -0.038 0.000 1.440 291 I CB -0.022 37.955 38.000 -0.039 0.000 1.276 291 I HN 0.189 nan 8.210 nan 0.000 0.457 292 A N 1.007 123.781 122.820 -0.076 0.000 1.978 292 A HA -0.106 4.202 4.320 -0.020 0.000 0.220 292 A C 2.051 179.546 177.584 -0.149 0.000 1.170 292 A CA 1.441 53.398 52.037 -0.132 0.000 0.636 292 A CB -0.621 18.259 19.000 -0.202 0.000 0.810 292 A HN 0.434 nan 8.150 nan 0.000 0.448 293 L N -1.064 120.107 121.223 -0.086 0.000 2.640 293 L HA 0.282 4.610 4.340 -0.020 0.000 0.230 293 L C 1.082 177.971 176.870 0.033 0.000 1.123 293 L CA -0.134 54.701 54.840 -0.009 0.000 0.900 293 L CB -0.206 41.859 42.059 0.011 0.000 1.146 293 L HN 0.358 nan 8.230 nan 0.000 0.484 294 A N 0.738 123.563 122.820 0.008 0.000 2.322 294 A HA 0.674 4.982 4.320 -0.020 0.000 0.269 294 A C 0.370 177.961 177.584 0.011 0.000 1.094 294 A CA -0.209 51.839 52.037 0.018 0.000 0.807 294 A CB 0.511 19.509 19.000 -0.003 0.000 1.047 294 A HN 0.192 nan 8.150 nan 0.000 0.487 295 A N 2.482 125.312 122.820 0.015 0.000 2.404 295 A HA 0.589 4.897 4.320 -0.020 0.000 0.273 295 A C 0.252 177.734 177.584 -0.170 0.000 1.144 295 A CA -0.277 51.714 52.037 -0.076 0.000 0.806 295 A CB 0.032 19.006 19.000 -0.044 0.000 1.080 295 A HN 0.691 nan 8.150 nan 0.000 0.509 296 R N 2.384 122.761 120.500 -0.206 0.000 2.686 296 R HA 0.478 4.806 4.340 -0.020 0.000 0.283 296 R C -3.202 172.958 176.300 -0.233 0.000 0.978 296 R CA -2.221 53.769 56.100 -0.184 0.000 0.897 296 R CB 1.563 31.804 30.300 -0.098 0.000 1.192 296 R HN 0.383 nan 8.270 nan 0.000 0.457 297 P HA 0.076 nan 4.420 nan 0.000 0.271 297 P C -0.458 176.779 177.300 -0.106 0.000 1.218 297 P CA -0.330 62.655 63.100 -0.191 0.000 0.780 297 P CB 0.689 32.307 31.700 -0.136 0.000 0.901 298 V N -0.706 119.164 119.914 -0.072 0.000 2.823 298 V HA 0.620 4.728 4.120 -0.020 0.000 0.312 298 V C -0.521 175.684 176.094 0.184 0.000 1.072 298 V CA -1.137 61.192 62.300 0.048 0.000 0.937 298 V CB 2.098 33.924 31.823 0.005 0.000 1.013 298 V HN 0.335 nan 8.190 nan 0.000 0.430 299 K N 2.597 123.147 120.400 0.251 0.000 2.206 299 K HA 0.807 5.115 4.320 -0.020 0.000 0.264 299 K C -0.016 176.808 176.600 0.373 0.000 0.967 299 K CA -0.294 56.143 56.287 0.251 0.000 0.844 299 K CB 1.650 34.233 32.500 0.137 0.000 1.099 299 K HN 1.230 nan 8.250 nan 0.000 0.441 300 A N 5.023 128.036 122.820 0.322 0.000 2.425 300 A HA 0.322 4.630 4.320 -0.020 0.000 0.249 300 A C -0.131 177.411 177.584 -0.070 0.000 1.084 300 A CA -0.405 51.627 52.037 -0.009 0.000 0.781 300 A CB -0.005 18.944 19.000 -0.086 0.000 1.019 300 A HN 0.797 nan 8.150 nan 0.000 0.490 301 I N 2.770 123.223 120.570 -0.195 0.000 2.307 301 I HA 0.202 4.360 4.170 -0.020 0.000 0.287 301 I C -0.281 175.739 176.117 -0.162 0.000 1.054 301 I CA 0.034 61.271 61.300 -0.106 0.000 1.218 301 I CB 1.016 38.972 38.000 -0.074 0.000 1.398 301 I HN 0.533 nan 8.210 nan 0.000 0.475 302 T N 6.247 120.742 114.554 -0.099 0.000 2.821 302 T HA 0.434 4.772 4.350 -0.020 0.000 0.307 302 T C -1.761 172.903 174.700 -0.061 0.000 1.034 302 T CA -1.060 60.988 62.100 -0.087 0.000 0.953 302 T CB 0.847 69.682 68.868 -0.054 0.000 0.968 302 T HN 0.411 nan 8.240 nan 0.000 0.462 303 P HA 0.514 nan 4.420 nan 0.000 0.278 303 P C -2.969 174.246 177.300 -0.143 0.000 1.266 303 P CA -2.141 60.902 63.100 -0.094 0.000 0.807 303 P CB -0.225 31.434 31.700 -0.069 0.000 1.094 304 P HA 0.074 nan 4.420 nan 0.000 0.266 304 P C -0.410 176.725 177.300 -0.275 0.000 1.195 304 P CA 0.347 63.251 63.100 -0.327 0.000 0.768 304 P CB 0.002 31.349 31.700 -0.588 0.000 0.838 305 T N 5.355 119.745 114.554 -0.272 0.000 2.814 305 T HA 0.242 4.580 4.350 -0.020 0.000 0.297 305 T C -2.118 172.444 174.700 -0.230 0.000 0.956 305 T CA -1.058 60.910 62.100 -0.220 0.000 1.123 305 T CB -0.110 68.622 68.868 -0.227 0.000 0.902 305 T HN 0.266 nan 8.240 nan 0.000 0.528 306 P HA 0.206 nan 4.420 nan 0.000 0.270 306 P C -0.462 176.759 177.300 -0.132 0.000 1.223 306 P CA -0.494 62.522 63.100 -0.140 0.000 0.785 306 P CB 0.311 31.953 31.700 -0.097 0.000 0.923 307 A N 2.172 124.929 122.820 -0.104 0.000 2.581 307 A HA 0.020 4.328 4.320 -0.020 0.000 0.257 307 A C 0.177 177.704 177.584 -0.094 0.000 1.022 307 A CA 0.336 52.318 52.037 -0.092 0.000 0.812 307 A CB -0.958 18.002 19.000 -0.066 0.000 0.918 307 A HN 0.360 nan 8.150 nan 0.000 0.516 308 V N 5.908 125.758 119.914 -0.108 0.000 2.432 308 V HA 0.116 4.224 4.120 -0.020 0.000 0.271 308 V C 1.528 177.581 176.094 -0.068 0.000 1.046 308 V CA -0.239 62.006 62.300 -0.091 0.000 0.945 308 V CB 0.894 32.650 31.823 -0.113 0.000 0.992 308 V HN 1.051 nan 8.190 nan 0.000 0.471 309 R N 3.569 124.038 120.500 -0.052 0.000 2.120 309 R HA -0.041 4.287 4.340 -0.020 0.000 0.234 309 R C 1.244 177.530 176.300 -0.024 0.000 1.123 309 R CA 1.334 57.406 56.100 -0.046 0.000 0.975 309 R CB -0.062 30.214 30.300 -0.041 0.000 0.866 309 R HN 0.735 nan 8.270 nan 0.000 0.446 310 A N 1.506 124.338 122.820 0.020 0.000 3.091 310 A HA 0.312 4.620 4.320 -0.020 0.000 0.264 310 A C -0.615 177.062 177.584 0.154 0.000 1.673 310 A CA -0.114 51.991 52.037 0.115 0.000 1.362 310 A CB 0.133 19.217 19.000 0.139 0.000 1.137 310 A HN 0.070 nan 8.150 nan 0.000 0.617 311 S N 0.461 116.221 115.700 0.100 0.000 2.588 311 S HA 0.558 5.016 4.470 -0.020 0.000 0.275 311 S C -1.129 173.533 174.600 0.104 0.000 1.130 311 S CA -0.624 57.648 58.200 0.121 0.000 0.855 311 S CB 1.267 64.457 63.200 -0.018 0.000 1.116 311 S HN 0.682 nan 8.310 nan 0.000 0.472 312 W N 3.383 124.679 121.300 -0.007 0.000 2.291 312 W HA 0.593 5.241 4.660 -0.021 0.000 0.312 312 W C -1.909 174.434 176.519 -0.295 0.000 1.061 312 W CA -0.566 56.713 57.345 -0.110 0.000 1.296 312 W CB 0.612 30.129 29.460 0.095 0.000 1.223 312 W HN 0.373 nan 8.180 nan 0.000 0.421 313 V N 7.706 127.177 119.914 -0.739 0.000 2.435 313 V HA 0.440 4.548 4.120 -0.020 0.000 0.290 313 V C 0.042 175.744 176.094 -0.654 0.000 1.030 313 V CA -0.317 61.520 62.300 -0.771 0.000 0.881 313 V CB 1.248 32.126 31.823 -1.576 0.000 0.983 313 V HN 0.692 nan 8.190 nan 0.000 0.445 314 H N 2.549 121.570 119.070 -0.082 0.000 2.918 314 H HA 0.910 5.454 4.556 -0.020 0.000 0.303 314 H C -1.281 174.323 175.328 0.461 0.000 1.380 314 H CA -1.319 54.804 56.048 0.126 0.000 1.134 314 H CB 2.221 32.082 29.762 0.166 0.000 1.842 314 H HN 0.432 nan 8.280 nan 0.000 0.533 315 K N 1.032 121.566 120.400 0.225 0.000 2.580 315 K HA 0.255 4.563 4.320 -0.020 0.000 0.258 315 K C -1.425 175.288 176.600 0.187 0.000 0.936 315 K CA -0.019 56.350 56.287 0.136 0.000 0.852 315 K CB 2.068 34.631 32.500 0.105 0.000 1.329 315 K HN 0.938 nan 8.250 nan 0.000 0.430 316 T N -0.171 114.487 114.554 0.174 0.000 2.927 316 T HA 0.897 5.235 4.350 -0.020 0.000 0.281 316 T C 0.259 175.052 174.700 0.156 0.000 0.998 316 T CA -0.511 61.731 62.100 0.238 0.000 1.019 316 T CB 1.692 70.604 68.868 0.073 0.000 1.061 316 T HN 0.666 nan 8.240 nan 0.000 0.518 317 G N -0.811 108.083 108.800 0.157 0.000 2.742 317 G HA2 0.733 4.681 3.960 -0.020 0.000 0.296 317 G HA3 0.733 4.681 3.960 -0.020 0.000 0.296 317 G C -1.579 173.409 174.900 0.147 0.000 1.436 317 G CA -0.553 44.644 45.100 0.161 0.000 0.928 317 G HN 1.130 nan 8.290 nan 0.000 0.520 318 A N 0.516 123.423 122.820 0.144 0.000 2.574 318 A HA 0.977 5.285 4.320 -0.020 0.000 0.297 318 A C -0.022 177.645 177.584 0.138 0.000 1.062 318 A CA 0.092 52.216 52.037 0.145 0.000 0.686 318 A CB 1.706 20.756 19.000 0.084 0.000 1.285 318 A HN 1.887 nan 8.150 nan 0.000 0.403 319 T N -1.896 112.777 114.554 0.199 0.000 2.773 319 T HA 0.639 4.977 4.350 -0.020 0.000 0.278 319 T C 1.301 176.104 174.700 0.173 0.000 1.011 319 T CA 0.141 62.337 62.100 0.160 0.000 1.014 319 T CB 1.044 70.056 68.868 0.240 0.000 1.293 319 T HN 1.516 nan 8.240 nan 0.000 0.554 320 G N -0.425 108.461 108.800 0.143 0.000 2.450 320 G HA2 0.161 4.109 3.960 -0.020 0.000 0.220 320 G HA3 0.161 4.109 3.960 -0.020 0.000 0.220 320 G C 1.153 176.141 174.900 0.148 0.000 1.130 320 G CA 0.600 45.772 45.100 0.119 0.000 0.760 320 G HN 1.153 nan 8.290 nan 0.000 0.557 321 G N -1.361 107.573 108.800 0.223 0.000 3.192 321 G HA2 0.474 4.422 3.960 -0.020 0.000 0.239 321 G HA3 0.474 4.422 3.960 -0.020 0.000 0.239 321 G C -0.376 174.531 174.900 0.012 0.000 1.084 321 G CA -0.451 44.708 45.100 0.099 0.000 0.784 321 G HN 0.191 nan 8.290 nan 0.000 0.540 322 F N -0.407 119.674 119.950 0.218 0.000 2.588 322 F HA 0.708 5.223 4.527 -0.021 0.000 0.314 322 F C 0.336 176.271 175.800 0.225 0.000 1.069 322 F CA -1.074 57.094 58.000 0.280 0.000 0.931 322 F CB 2.504 41.693 39.000 0.314 0.000 1.260 322 F HN 0.006 nan 8.300 nan 0.000 0.465 323 G N 0.669 109.737 108.800 0.447 0.000 2.707 323 G HA2 0.561 4.509 3.960 -0.020 0.000 0.299 323 G HA3 0.561 4.509 3.960 -0.020 0.000 0.299 323 G C -1.550 173.515 174.900 0.274 0.000 1.442 323 G CA -0.725 44.517 45.100 0.237 0.000 1.009 323 G HN 0.740 nan 8.290 nan 0.000 0.515 324 S N 0.863 116.695 115.700 0.220 0.000 2.599 324 S HA 0.850 5.308 4.470 -0.020 0.000 0.294 324 S C -1.498 173.279 174.600 0.296 0.000 1.094 324 S CA -0.979 57.368 58.200 0.245 0.000 0.931 324 S CB 2.459 65.799 63.200 0.233 0.000 1.093 324 S HN 1.048 nan 8.310 nan 0.000 0.488 325 Y N 0.364 120.754 120.300 0.151 0.000 2.482 325 Y HA 0.629 5.166 4.550 -0.020 0.000 0.334 325 Y C -1.939 174.093 175.900 0.220 0.000 1.091 325 Y CA -0.910 57.291 58.100 0.169 0.000 1.027 325 Y CB 1.639 40.198 38.460 0.165 0.000 1.306 325 Y HN 0.774 nan 8.280 nan 0.000 0.446 326 V N 4.538 124.249 119.914 -0.338 0.000 2.638 326 V HA 0.977 5.085 4.120 -0.020 0.000 0.306 326 V C -0.832 175.000 176.094 -0.437 0.000 1.052 326 V CA -0.305 61.895 62.300 -0.166 0.000 0.885 326 V CB 1.478 33.460 31.823 0.265 0.000 0.999 326 V HN 1.000 nan 8.190 nan 0.000 0.424 327 A N 4.638 127.231 122.820 -0.378 0.000 2.520 327 A HA 1.030 5.338 4.320 -0.020 0.000 0.298 327 A C -1.305 175.981 177.584 -0.498 0.000 1.051 327 A CA -0.513 51.164 52.037 -0.599 0.000 0.690 327 A CB 1.816 20.341 19.000 -0.792 0.000 1.281 327 A HN 1.445 nan 8.150 nan 0.000 0.402 328 F N -0.736 118.754 119.950 -0.766 0.000 2.668 328 F HA 0.833 5.348 4.527 -0.020 0.000 0.309 328 F C -1.433 173.991 175.800 -0.626 0.000 1.117 328 F CA -1.219 56.404 58.000 -0.629 0.000 0.951 328 F CB 1.304 40.000 39.000 -0.506 0.000 1.323 328 F HN 0.297 nan 8.300 nan 0.000 0.451 329 I N 2.729 123.081 120.570 -0.364 0.000 2.495 329 I HA 0.322 4.480 4.170 -0.020 0.000 0.277 329 I C -2.127 173.858 176.117 -0.220 0.000 1.045 329 I CA -1.857 59.198 61.300 -0.409 0.000 1.135 329 I CB 1.821 39.418 38.000 -0.671 0.000 1.241 329 I HN 0.387 nan 8.210 nan 0.000 0.469 330 P HA -0.265 nan 4.420 nan 0.000 0.215 330 P C 1.463 178.694 177.300 -0.115 0.000 1.163 330 P CA 1.398 64.453 63.100 -0.074 0.000 0.894 330 P CB 0.203 31.873 31.700 -0.049 0.000 0.791 331 E N -0.137 119.994 120.200 -0.115 0.000 2.209 331 E HA -0.232 4.106 4.350 -0.020 0.000 0.196 331 E C 1.044 177.575 176.600 -0.115 0.000 0.993 331 E CA 1.218 57.565 56.400 -0.089 0.000 0.819 331 E CB -0.293 29.386 29.700 -0.035 0.000 0.745 331 E HN 0.094 nan 8.360 nan 0.000 0.477 332 K N 0.274 120.564 120.400 -0.183 0.000 2.358 332 K HA 0.063 4.371 4.320 -0.020 0.000 0.197 332 K C -0.037 176.451 176.600 -0.187 0.000 1.025 332 K CA 0.076 56.252 56.287 -0.185 0.000 1.104 332 K CB 0.688 33.036 32.500 -0.252 0.000 0.855 332 K HN 0.043 nan 8.250 nan 0.000 0.531 333 E N 0.688 120.784 120.200 -0.174 0.000 2.360 333 E HA -0.226 4.112 4.350 -0.020 0.000 0.238 333 E C -0.755 175.744 176.600 -0.169 0.000 1.186 333 E CA 0.462 56.761 56.400 -0.169 0.000 0.719 333 E CB -1.513 28.087 29.700 -0.167 0.000 1.236 333 E HN 0.101 nan 8.360 nan 0.000 0.386 334 L N -0.695 120.427 121.223 -0.167 0.000 2.381 334 L HA 0.820 5.148 4.340 -0.020 0.000 0.268 334 L C 0.441 177.232 176.870 -0.132 0.000 0.997 334 L CA 0.252 55.014 54.840 -0.131 0.000 0.818 334 L CB 2.080 44.040 42.059 -0.166 0.000 1.310 334 L HN 0.134 nan 8.230 nan 0.000 0.416 335 G N 3.676 112.427 108.800 -0.080 0.000 2.623 335 G HA2 0.643 4.591 3.960 -0.020 0.000 0.290 335 G HA3 0.643 4.591 3.960 -0.020 0.000 0.290 335 G C -2.195 172.686 174.900 -0.032 0.000 1.437 335 G CA -0.414 44.637 45.100 -0.081 0.000 0.798 335 G HN 0.728 nan 8.290 nan 0.000 0.488 336 I N -0.282 120.271 120.570 -0.028 0.000 2.841 336 I HA 0.664 4.822 4.170 -0.020 0.000 0.298 336 I C -1.407 174.751 176.117 0.069 0.000 1.304 336 I CA -0.979 60.349 61.300 0.046 0.000 1.019 336 I CB 2.345 40.392 38.000 0.080 0.000 1.282 336 I HN 0.402 nan 8.210 nan 0.000 0.432 337 V N 7.097 127.089 119.914 0.130 0.000 2.638 337 V HA 0.542 4.650 4.120 -0.020 0.000 0.306 337 V C -0.583 175.623 176.094 0.188 0.000 1.052 337 V CA -0.444 61.950 62.300 0.156 0.000 0.885 337 V CB 1.922 33.851 31.823 0.177 0.000 0.999 337 V HN 0.632 nan 8.190 nan 0.000 0.424 338 M N 6.223 125.946 119.600 0.205 0.000 2.151 338 M HA 0.621 5.089 4.480 -0.020 0.000 0.290 338 M C -1.418 174.971 176.300 0.150 0.000 0.965 338 M CA -0.193 55.231 55.300 0.207 0.000 0.930 338 M CB 1.989 34.766 32.600 0.295 0.000 1.560 338 M HN 0.370 nan 8.290 nan 0.000 0.438 339 L N 2.783 123.992 121.223 -0.023 0.000 2.362 339 L HA 1.009 5.337 4.340 -0.020 0.000 0.275 339 L C -0.479 176.246 176.870 -0.241 0.000 0.998 339 L CA -0.713 53.979 54.840 -0.246 0.000 0.820 339 L CB 1.930 43.511 42.059 -0.797 0.000 1.270 339 L HN 0.816 nan 8.230 nan 0.000 0.415 340 A N 1.844 124.792 122.820 0.213 0.000 2.498 340 A HA 0.616 4.924 4.320 -0.020 0.000 0.298 340 A C -0.682 177.293 177.584 0.651 0.000 1.075 340 A CA -0.753 51.551 52.037 0.445 0.000 0.714 340 A CB 1.408 20.660 19.000 0.419 0.000 1.299 340 A HN 0.752 nan 8.150 nan 0.000 0.407 341 N N 1.135 120.134 118.700 0.499 0.000 2.994 341 N HA 0.239 4.967 4.740 -0.020 0.000 0.306 341 N C -0.570 174.945 175.510 0.009 0.000 1.348 341 N CA -0.167 52.865 53.050 -0.031 0.000 1.109 341 N CB 0.268 38.682 38.487 -0.123 0.000 1.415 341 N HN 0.615 nan 8.380 nan 0.000 0.529 342 K N 0.202 120.702 120.400 0.167 0.000 2.557 342 K HA 0.199 4.507 4.320 -0.020 0.000 0.257 342 K C -1.738 175.053 176.600 0.319 0.000 0.933 342 K CA -0.644 55.767 56.287 0.207 0.000 0.820 342 K CB 1.143 33.765 32.500 0.204 0.000 1.330 342 K HN 0.010 nan 8.250 nan 0.000 0.432 343 N N 4.004 122.844 118.700 0.233 0.000 2.555 343 N HA 0.116 4.844 4.740 -0.020 0.000 0.244 343 N C -1.369 174.241 175.510 0.167 0.000 1.114 343 N CA -0.123 53.033 53.050 0.177 0.000 0.963 343 N CB -0.093 38.473 38.487 0.132 0.000 1.276 343 N HN 0.446 nan 8.380 nan 0.000 0.510 344 Y N 1.444 121.792 120.300 0.080 0.000 2.488 344 Y HA 0.740 5.277 4.550 -0.021 0.000 0.325 344 Y C -2.436 173.486 175.900 0.036 0.000 1.204 344 Y CA -3.425 54.705 58.100 0.050 0.000 1.229 344 Y CB -0.613 37.873 38.460 0.042 0.000 1.274 344 Y HN 0.277 nan 8.280 nan 0.000 0.493 345 P HA -0.057 nan 4.420 nan 0.000 0.259 345 P C 0.185 177.382 177.300 -0.172 0.000 1.163 345 P CA 0.535 63.603 63.100 -0.053 0.000 0.760 345 P CB 0.625 32.343 31.700 0.030 0.000 0.762 346 N N 5.051 123.645 118.700 -0.178 0.000 2.061 346 N HA -0.151 4.577 4.740 -0.020 0.000 0.193 346 N C -0.836 174.570 175.510 -0.173 0.000 1.030 346 N CA 1.884 54.808 53.050 -0.209 0.000 0.856 346 N CB -1.795 36.596 38.487 -0.161 0.000 1.023 346 N HN 0.448 nan 8.380 nan 0.000 0.424 347 P HA -0.075 nan 4.420 nan 0.000 0.216 347 P C 1.078 178.360 177.300 -0.030 0.000 1.150 347 P CA 1.597 64.656 63.100 -0.068 0.000 0.837 347 P CB -0.077 31.597 31.700 -0.044 0.000 0.786 348 A N -0.154 122.677 122.820 0.018 0.000 1.933 348 A HA -0.216 4.092 4.320 -0.020 0.000 0.218 348 A C 2.211 179.878 177.584 0.138 0.000 1.175 348 A CA 1.430 53.532 52.037 0.107 0.000 0.628 348 A CB -0.938 18.197 19.000 0.224 0.000 0.814 348 A HN 0.100 nan 8.150 nan 0.000 0.444 349 R N -0.690 119.843 120.500 0.054 0.000 2.062 349 R HA -0.068 4.260 4.340 -0.020 0.000 0.231 349 R C 2.020 178.273 176.300 -0.079 0.000 1.136 349 R CA 1.526 57.639 56.100 0.022 0.000 0.948 349 R CB -0.701 29.468 30.300 -0.218 0.000 0.845 349 R HN 0.369 nan 8.270 nan 0.000 0.430 350 V N 1.709 121.468 119.914 -0.258 0.000 2.427 350 V HA -0.228 3.880 4.120 -0.020 0.000 0.248 350 V C 2.067 178.248 176.094 0.146 0.000 1.051 350 V CA 1.874 64.085 62.300 -0.148 0.000 1.048 350 V CB -0.525 31.203 31.823 -0.158 0.000 0.666 350 V HN 0.314 nan 8.190 nan 0.000 0.456 351 D N 0.506 120.964 120.400 0.097 0.000 2.097 351 D HA -0.159 4.469 4.640 -0.020 0.000 0.195 351 D C 2.197 178.641 176.300 0.241 0.000 0.989 351 D CA 1.768 55.864 54.000 0.161 0.000 0.827 351 D CB -0.005 40.850 40.800 0.091 0.000 0.966 351 D HN 0.375 nan 8.370 nan 0.000 0.456 352 A N 0.863 123.793 122.820 0.183 0.000 1.877 352 A HA -0.026 4.282 4.320 -0.020 0.000 0.216 352 A C 2.432 180.155 177.584 0.231 0.000 1.186 352 A CA 2.570 54.707 52.037 0.167 0.000 0.620 352 A CB -0.963 18.109 19.000 0.120 0.000 0.822 352 A HN 0.311 nan 8.150 nan 0.000 0.443 353 A N -1.027 121.997 122.820 0.340 0.000 1.902 353 A HA -0.198 4.110 4.320 -0.020 0.000 0.217 353 A C 2.120 180.019 177.584 0.526 0.000 1.181 353 A CA 1.469 53.785 52.037 0.465 0.000 0.623 353 A CB -0.975 18.482 19.000 0.762 0.000 0.818 353 A HN 0.905 nan 8.150 nan 0.000 0.443 354 W N 0.620 122.162 121.300 0.403 0.000 2.355 354 W HA -0.207 4.441 4.660 -0.021 0.000 0.309 354 W C 1.862 178.523 176.519 0.237 0.000 1.206 354 W CA 2.048 59.587 57.345 0.322 0.000 1.284 354 W CB -0.379 29.132 29.460 0.086 0.000 1.145 354 W HN 0.382 nan 8.180 nan 0.000 0.502 355 Q N 0.777 120.617 119.800 0.067 0.000 2.096 355 Q HA -0.215 4.113 4.340 -0.020 0.000 0.204 355 Q C 2.295 178.216 176.000 -0.132 0.000 0.982 355 Q CA 2.181 57.932 55.803 -0.085 0.000 0.850 355 Q CB -0.889 27.895 28.738 0.077 0.000 0.901 355 Q HN 0.510 nan 8.270 nan 0.000 0.422 356 I N 0.301 120.855 120.570 -0.026 0.000 2.133 356 I HA -0.275 3.883 4.170 -0.020 0.000 0.238 356 I C 2.332 178.418 176.117 -0.052 0.000 1.074 356 I CA 0.944 62.225 61.300 -0.032 0.000 1.342 356 I CB -0.316 37.692 38.000 0.013 0.000 1.053 356 I HN 0.122 nan 8.210 nan 0.000 0.404 357 L N 0.262 121.481 121.223 -0.007 0.000 2.093 357 L HA -0.222 4.106 4.340 -0.020 0.000 0.208 357 L C 2.386 179.193 176.870 -0.104 0.000 1.085 357 L CA 1.432 56.262 54.840 -0.017 0.000 0.755 357 L CB -0.898 41.198 42.059 0.063 0.000 0.904 357 L HN 0.447 nan 8.230 nan 0.000 0.435 358 N N 0.586 119.087 118.700 -0.333 0.000 2.166 358 N HA -0.179 4.549 4.740 -0.020 0.000 0.186 358 N C 1.834 177.231 175.510 -0.189 0.000 1.019 358 N CA 1.238 54.029 53.050 -0.432 0.000 0.856 358 N CB 0.161 37.946 38.487 -1.170 0.000 0.993 358 N HN 0.306 nan 8.380 nan 0.000 0.426 359 A N 0.966 123.683 122.820 -0.171 0.000 2.067 359 A HA -0.002 4.306 4.320 -0.020 0.000 0.219 359 A C 1.960 179.522 177.584 -0.037 0.000 1.158 359 A CA 0.659 52.645 52.037 -0.085 0.000 0.661 359 A CB -0.280 18.670 19.000 -0.083 0.000 0.801 359 A HN 0.338 nan 8.150 nan 0.000 0.452 360 L N -1.683 119.529 121.223 -0.018 0.000 2.592 360 L HA 0.448 4.776 4.340 -0.020 0.000 0.227 360 L C 0.756 177.702 176.870 0.127 0.000 1.127 360 L CA 0.420 55.298 54.840 0.063 0.000 0.884 360 L CB -0.657 41.459 42.059 0.096 0.000 1.065 360 L HN 0.566 nan 8.230 nan 0.000 0.457 361 A N 0.000 122.864 122.820 0.074 0.000 2.254 361 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 361 A CA 0.000 52.098 52.037 0.102 0.000 0.836 361 A CB 0.000 19.050 19.000 0.083 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486