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 3gv9_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.460 177.584 -0.206 0.000 1.274 4 A CA 0.000 51.923 52.037 -0.190 0.000 0.836 4 A CB 0.000 18.883 19.000 -0.194 0.000 0.831 5 P HA 0.033 nan 4.420 nan 0.000 0.266 5 P C 0.954 178.151 177.300 -0.172 0.000 1.193 5 P CA -0.093 62.866 63.100 -0.235 0.000 0.770 5 P CB 0.598 32.095 31.700 -0.338 0.000 0.836 6 Q N 2.442 122.178 119.800 -0.107 0.000 2.077 6 Q HA -0.284 4.056 4.340 0.001 0.000 0.206 6 Q C 1.666 177.618 176.000 -0.081 0.000 0.989 6 Q CA 2.095 57.856 55.803 -0.070 0.000 0.853 6 Q CB -0.167 28.541 28.738 -0.050 0.000 0.907 6 Q HN 0.605 nan 8.270 nan 0.000 0.418 7 Q N -0.416 119.310 119.800 -0.123 0.000 2.230 7 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 7 Q C 2.129 178.039 176.000 -0.150 0.000 0.963 7 Q CA 1.154 56.882 55.803 -0.125 0.000 0.866 7 Q CB -0.471 28.186 28.738 -0.135 0.000 0.931 7 Q HN 0.501 nan 8.270 nan 0.000 0.452 8 I N 1.838 122.278 120.570 -0.216 0.000 2.193 8 I HA -0.238 3.932 4.170 0.001 0.000 0.240 8 I C 2.040 178.142 176.117 -0.025 0.000 1.084 8 I CA 1.005 62.200 61.300 -0.174 0.000 1.365 8 I CB -0.436 37.384 38.000 -0.300 0.000 1.064 8 I HN 0.153 nan 8.210 nan 0.000 0.410 9 N N 0.889 119.624 118.700 0.059 0.000 2.061 9 N HA -0.269 4.471 4.740 0.001 0.000 0.193 9 N C 1.525 177.065 175.510 0.050 0.000 1.030 9 N CA 2.052 55.196 53.050 0.155 0.000 0.856 9 N CB -0.608 37.962 38.487 0.139 0.000 1.023 9 N HN 0.421 nan 8.380 nan 0.000 0.424 10 D N 0.171 120.577 120.400 0.010 0.000 2.084 10 D HA -0.105 4.535 4.640 0.001 0.000 0.194 10 D C 1.931 178.241 176.300 0.017 0.000 0.990 10 D CA 0.700 54.710 54.000 0.017 0.000 0.826 10 D CB -0.151 40.644 40.800 -0.009 0.000 0.971 10 D HN 0.122 nan 8.370 nan 0.000 0.453 11 I N -0.292 120.261 120.570 -0.028 0.000 2.353 11 I HA -0.139 4.032 4.170 0.001 0.000 0.248 11 I C 2.012 178.094 176.117 -0.058 0.000 1.119 11 I CA 0.762 62.040 61.300 -0.036 0.000 1.417 11 I CB -0.112 37.861 38.000 -0.046 0.000 1.078 11 I HN 0.009 nan 8.210 nan 0.000 0.421 12 V N 0.210 120.049 119.914 -0.124 0.000 2.261 12 V HA -0.346 3.775 4.120 0.001 0.000 0.246 12 V C 2.506 178.529 176.094 -0.117 0.000 1.047 12 V CA 2.412 64.579 62.300 -0.221 0.000 1.015 12 V CB -1.139 30.264 31.823 -0.700 0.000 0.642 12 V HN 0.571 nan 8.190 nan 0.000 0.446 13 H N 0.610 119.611 119.070 -0.115 0.000 2.319 13 H HA -0.143 4.414 4.556 0.001 0.000 0.299 13 H C 2.469 177.764 175.328 -0.055 0.000 1.092 13 H CA 2.060 58.108 56.048 0.001 0.000 1.302 13 H CB -0.048 29.754 29.762 0.068 0.000 1.373 13 H HN 0.209 nan 8.280 nan 0.000 0.497 14 R N -0.843 119.659 120.500 0.003 0.000 2.148 14 R HA -0.066 4.274 4.340 0.001 0.000 0.227 14 R C 1.883 178.115 176.300 -0.113 0.000 1.103 14 R CA 1.599 57.669 56.100 -0.051 0.000 0.983 14 R CB -0.055 30.253 30.300 0.013 0.000 0.874 14 R HN 0.417 nan 8.270 nan 0.000 0.451 15 T N 0.875 115.361 114.554 -0.114 0.000 2.925 15 T HA 0.087 4.437 4.350 0.001 0.000 0.245 15 T C 1.844 176.438 174.700 -0.177 0.000 1.025 15 T CA 0.396 62.435 62.100 -0.102 0.000 1.149 15 T CB 0.146 68.989 68.868 -0.043 0.000 0.866 15 T HN -0.011 nan 8.240 nan 0.000 0.437 16 I N 1.498 121.908 120.570 -0.267 0.000 2.500 16 I HA -0.039 4.131 4.170 0.001 0.000 0.252 16 I C 2.608 178.364 176.117 -0.601 0.000 1.142 16 I CA 1.185 62.232 61.300 -0.421 0.000 1.451 16 I CB -1.570 36.095 38.000 -0.559 0.000 1.093 16 I HN 0.236 nan 8.210 nan 0.000 0.430 17 T N 2.582 116.759 114.554 -0.627 0.000 2.708 17 T HA -0.039 4.312 4.350 0.001 0.000 0.266 17 T C -0.377 174.077 174.700 -0.410 0.000 1.037 17 T CA 1.673 63.388 62.100 -0.643 0.000 1.146 17 T CB -0.835 67.594 68.868 -0.731 0.000 0.865 17 T HN 0.216 nan 8.240 nan 0.000 0.435 18 P HA 0.001 nan 4.420 nan 0.000 0.221 18 P C 1.696 178.877 177.300 -0.199 0.000 1.150 18 P CA 0.637 63.614 63.100 -0.205 0.000 0.800 18 P CB -0.147 31.466 31.700 -0.145 0.000 0.787 19 L N 0.108 121.193 121.223 -0.230 0.000 2.012 19 L HA -0.132 4.208 4.340 0.001 0.000 0.210 19 L C 2.494 179.189 176.870 -0.291 0.000 1.073 19 L CA 1.743 56.448 54.840 -0.225 0.000 0.748 19 L CB -1.283 40.649 42.059 -0.211 0.000 0.891 19 L HN -0.204 nan 8.230 nan 0.000 0.431 20 I N -0.387 119.974 120.570 -0.348 0.000 2.208 20 I HA -0.304 3.866 4.170 0.001 0.000 0.245 20 I C 2.509 178.491 176.117 -0.225 0.000 1.097 20 I CA 1.719 62.827 61.300 -0.321 0.000 1.363 20 I CB -0.354 37.422 38.000 -0.373 0.000 1.051 20 I HN 0.470 nan 8.210 nan 0.000 0.413 21 E N 1.145 121.225 120.200 -0.200 0.000 2.046 21 E HA -0.258 4.093 4.350 0.001 0.000 0.190 21 E C 2.166 178.699 176.600 -0.112 0.000 0.982 21 E CA 1.282 57.600 56.400 -0.137 0.000 0.800 21 E CB -0.107 29.520 29.700 -0.121 0.000 0.756 21 E HN 0.436 nan 8.360 nan 0.000 0.449 22 Q N -0.595 119.135 119.800 -0.116 0.000 2.170 22 Q HA -0.108 4.232 4.340 0.001 0.000 0.203 22 Q C 1.788 177.743 176.000 -0.075 0.000 0.976 22 Q CA 1.357 57.111 55.803 -0.082 0.000 0.858 22 Q CB 0.161 28.855 28.738 -0.072 0.000 0.907 22 Q HN 0.297 nan 8.270 nan 0.000 0.433 23 Q N -0.107 119.621 119.800 -0.119 0.000 2.282 23 Q HA 0.103 4.444 4.340 0.001 0.000 0.206 23 Q C -0.418 175.527 176.000 -0.092 0.000 0.878 23 Q CA 0.132 55.870 55.803 -0.108 0.000 0.944 23 Q CB 0.791 29.389 28.738 -0.232 0.000 1.100 23 Q HN 0.259 nan 8.270 nan 0.000 0.509 24 K N 0.938 121.279 120.400 -0.098 0.000 3.148 24 K HA -0.175 4.145 4.320 0.001 0.000 0.267 24 K C -0.568 175.988 176.600 -0.073 0.000 0.996 24 K CA 0.266 56.508 56.287 -0.075 0.000 0.737 24 K CB -1.965 30.509 32.500 -0.044 0.000 1.308 24 K HN 0.255 nan 8.250 nan 0.000 0.470 25 I N 0.941 121.443 120.570 -0.114 0.000 2.379 25 I HA 0.033 4.203 4.170 0.001 0.000 0.290 25 I C -0.981 175.122 176.117 -0.024 0.000 1.063 25 I CA -2.152 59.101 61.300 -0.079 0.000 1.351 25 I CB 0.810 38.704 38.000 -0.177 0.000 1.410 25 I HN 0.021 nan 8.210 nan 0.000 0.505 26 P HA -0.040 nan 4.420 nan 0.000 0.215 26 P C 0.436 177.808 177.300 0.120 0.000 1.157 26 P CA 0.607 63.715 63.100 0.013 0.000 0.863 26 P CB 0.264 31.903 31.700 -0.102 0.000 0.787 27 G N -1.320 107.615 108.800 0.224 0.000 2.682 27 G HA2 0.682 4.642 3.960 0.001 0.000 0.300 27 G HA3 0.682 4.642 3.960 0.001 0.000 0.300 27 G C -1.830 173.331 174.900 0.435 0.000 1.391 27 G CA -0.359 44.944 45.100 0.338 0.000 0.990 27 G HN 0.032 nan 8.290 nan 0.000 0.501 28 M N 1.350 121.231 119.600 0.468 0.000 2.421 28 M HA 0.721 5.202 4.480 0.001 0.000 0.287 28 M C -1.178 175.421 176.300 0.498 0.000 1.183 28 M CA -0.495 55.063 55.300 0.430 0.000 0.916 28 M CB 2.347 35.138 32.600 0.319 0.000 1.701 28 M HN 0.900 nan 8.290 nan 0.000 0.470 29 A N 3.333 126.307 122.820 0.257 0.000 2.386 29 A HA 0.905 5.225 4.320 0.001 0.000 0.311 29 A C -1.723 176.034 177.584 0.288 0.000 1.068 29 A CA -0.628 51.563 52.037 0.257 0.000 0.743 29 A CB 1.778 20.879 19.000 0.168 0.000 1.258 29 A HN 0.625 nan 8.150 nan 0.000 0.429 30 V N 0.738 120.895 119.914 0.404 0.000 2.760 30 V HA 0.781 4.902 4.120 0.001 0.000 0.309 30 V C 0.014 176.379 176.094 0.452 0.000 1.077 30 V CA -0.221 62.341 62.300 0.436 0.000 0.910 30 V CB 1.846 33.998 31.823 0.548 0.000 1.008 30 V HN 1.456 nan 8.190 nan 0.000 0.424 31 A N 3.873 126.905 122.820 0.352 0.000 2.355 31 A HA 0.896 5.217 4.320 0.001 0.000 0.317 31 A C -1.090 176.624 177.584 0.216 0.000 1.094 31 A CA -0.577 51.609 52.037 0.249 0.000 0.764 31 A CB 1.804 20.915 19.000 0.186 0.000 1.230 31 A HN 0.674 nan 8.150 nan 0.000 0.448 32 V N 4.073 124.121 119.914 0.224 0.000 2.417 32 V HA 0.335 4.455 4.120 0.001 0.000 0.291 32 V C -0.425 175.775 176.094 0.177 0.000 1.024 32 V CA -0.509 61.926 62.300 0.225 0.000 0.861 32 V CB 1.450 33.451 31.823 0.296 0.000 0.985 32 V HN 0.716 nan 8.190 nan 0.000 0.436 33 I N 5.753 126.392 120.570 0.115 0.000 2.304 33 I HA 0.409 4.579 4.170 0.001 0.000 0.291 33 I C -0.470 175.750 176.117 0.172 0.000 1.018 33 I CA -0.054 61.287 61.300 0.067 0.000 1.260 33 I CB 0.763 38.738 38.000 -0.042 0.000 1.390 33 I HN 0.685 nan 8.210 nan 0.000 0.475 34 Y N 6.801 127.172 120.300 0.118 0.000 0.000 34 Y HA 0.759 5.310 4.550 0.001 0.000 0.000 34 Y C -0.263 175.698 175.900 0.103 0.000 0.000 34 Y CA -0.449 57.723 58.100 0.120 0.000 0.000 34 Y CB 1.325 39.885 38.460 0.166 0.000 0.000 34 Y HN 0.734 nan 8.280 nan 0.000 0.000 35 Q N 0.376 nan 119.800 nan 0.000 0.000 35 Q HA 0.481 4.822 4.340 0.001 0.000 0.000 35 Q C 0.010 175.914 176.000 -0.161 0.000 0.000 35 Q CA -0.453 55.137 55.803 -0.356 0.000 0.000 35 Q CB 0.196 28.703 28.738 -0.384 0.000 0.000 35 Q HN 1.304 nan 8.270 nan 0.000 0.000 36 G N 0.020 108.743 108.800 -0.128 0.000 2.956 36 G HA2 -0.242 3.719 3.960 0.001 0.000 0.210 36 G HA3 -0.242 3.719 3.960 0.001 0.000 0.210 36 G C 0.298 175.138 174.900 -0.100 0.000 1.316 36 G CA 0.389 45.424 45.100 -0.108 0.000 0.819 36 G HN 0.558 nan 8.290 nan 0.000 0.544 37 K N 3.428 123.777 120.400 -0.086 0.000 2.489 37 K HA 0.347 4.667 4.320 0.001 0.000 0.278 37 K C -2.077 174.274 176.600 -0.415 0.000 1.000 37 K CA -0.730 55.407 56.287 -0.249 0.000 1.012 37 K CB 0.761 33.086 32.500 -0.292 0.000 0.903 37 K HN 0.237 nan 8.250 nan 0.000 0.485 38 P HA 0.087 nan 4.420 nan 0.000 0.279 38 P C -1.469 175.202 177.300 -1.049 0.000 1.239 38 P CA 0.010 62.736 63.100 -0.624 0.000 0.789 38 P CB 0.439 31.821 31.700 -0.531 0.000 0.933 39 Y N 1.412 121.401 120.300 -0.519 0.000 2.406 39 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 39 Y C -0.081 175.453 175.900 -0.611 0.000 0.975 39 Y CA -0.598 57.209 58.100 -0.490 0.000 1.056 39 Y CB 1.720 40.069 38.460 -0.185 0.000 1.210 39 Y HN 0.284 nan 8.280 nan 0.000 0.448 40 Y N 2.479 122.611 120.300 -0.281 0.000 2.446 40 Y HA 0.709 5.260 4.550 0.002 0.000 0.338 40 Y C -0.983 174.488 175.900 -0.715 0.000 1.055 40 Y CA -1.636 56.296 58.100 -0.279 0.000 1.101 40 Y CB 1.407 39.772 38.460 -0.158 0.000 1.221 40 Y HN 0.389 nan 8.280 nan 0.000 0.460 41 F N 0.081 120.061 119.950 0.050 0.000 2.581 41 F HA 0.607 5.134 4.527 0.001 0.000 0.311 41 F C -0.442 175.044 175.800 -0.524 0.000 1.113 41 F CA -0.982 56.812 58.000 -0.343 0.000 0.935 41 F CB 2.401 41.149 39.000 -0.421 0.000 1.232 41 F HN 0.393 nan 8.300 nan 0.000 0.445 42 T N -1.179 113.030 114.554 -0.576 0.000 2.893 42 T HA 0.671 5.022 4.350 0.001 0.000 0.293 42 T C -1.563 172.826 174.700 -0.519 0.000 1.027 42 T CA -0.725 61.174 62.100 -0.336 0.000 0.988 42 T CB 1.747 70.569 68.868 -0.076 0.000 1.043 42 T HN 0.571 nan 8.240 nan 0.000 0.461 43 W N 0.799 122.189 121.300 0.149 0.000 3.138 43 W HA 0.525 5.185 4.660 0.000 0.000 0.331 43 W C 0.770 177.313 176.519 0.040 0.000 1.166 43 W CA -0.173 57.217 57.345 0.075 0.000 1.212 43 W CB 1.717 31.211 29.460 0.055 0.000 1.399 43 W HN 1.398 nan 8.180 nan 0.000 0.514 44 G N 1.618 110.495 108.800 0.128 0.000 2.525 44 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 44 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 44 G C -1.639 173.184 174.900 -0.128 0.000 1.238 44 G CA -0.453 44.585 45.100 -0.102 0.000 0.926 44 G HN 0.540 nan 8.290 nan 0.000 0.574 45 Y N 0.622 121.015 120.300 0.155 0.000 2.341 45 Y HA 0.546 5.096 4.550 0.001 0.000 0.338 45 Y C 1.371 177.383 175.900 0.188 0.000 0.965 45 Y CA -0.330 57.853 58.100 0.139 0.000 1.108 45 Y CB 1.962 40.469 38.460 0.079 0.000 1.180 45 Y HN 0.838 nan 8.280 nan 0.000 0.458 46 A N 1.503 124.542 122.820 0.365 0.000 1.929 46 A HA -0.093 4.228 4.320 0.001 0.000 0.216 46 A C 0.366 178.160 177.584 0.349 0.000 1.176 46 A CA 1.459 53.655 52.037 0.265 0.000 0.628 46 A CB 0.011 19.098 19.000 0.144 0.000 0.816 46 A HN 0.669 nan 8.150 nan 0.000 0.444 47 D N -1.294 119.302 120.400 0.327 0.000 2.542 47 D HA 0.446 5.087 4.640 0.001 0.000 0.252 47 D C 0.657 177.018 176.300 0.102 0.000 1.222 47 D CA -0.462 53.731 54.000 0.322 0.000 0.895 47 D CB 0.930 41.903 40.800 0.287 0.000 1.207 47 D HN 0.137 nan 8.370 nan 0.000 0.558 48 I N 2.388 123.016 120.570 0.096 0.000 2.163 48 I HA -0.190 3.980 4.170 0.001 0.000 0.240 48 I C 2.503 178.486 176.117 -0.224 0.000 1.081 48 I CA 1.136 62.346 61.300 -0.149 0.000 1.353 48 I CB -0.156 37.715 38.000 -0.215 0.000 1.054 48 I HN 0.455 nan 8.210 nan 0.000 0.407 49 A N 1.294 124.044 122.820 -0.117 0.000 1.917 49 A HA -0.209 4.112 4.320 0.001 0.000 0.219 49 A C 1.951 179.452 177.584 -0.138 0.000 1.182 49 A CA 1.696 53.658 52.037 -0.125 0.000 0.633 49 A CB -0.487 18.444 19.000 -0.114 0.000 0.819 49 A HN 0.447 nan 8.150 nan 0.000 0.448 50 K N -0.340 119.989 120.400 -0.118 0.000 2.500 50 K HA 0.207 4.527 4.320 0.001 0.000 0.206 50 K C -0.462 176.037 176.600 -0.169 0.000 1.034 50 K CA -0.110 56.118 56.287 -0.098 0.000 1.179 50 K CB 0.121 32.609 32.500 -0.021 0.000 0.884 50 K HN 0.398 nan 8.250 nan 0.000 0.493 51 K N 1.995 122.166 120.400 -0.382 0.000 3.264 51 K HA -0.190 4.131 4.320 0.001 0.000 0.267 51 K C -0.553 175.847 176.600 -0.333 0.000 0.886 51 K CA 0.660 56.488 56.287 -0.765 0.000 0.665 51 K CB -0.796 31.430 32.500 -0.456 0.000 1.447 51 K HN 0.285 nan 8.250 nan 0.000 0.464 52 Q N 0.475 120.206 119.800 -0.116 0.000 2.322 52 Q HA 0.209 4.549 4.340 0.001 0.000 0.256 52 Q C -2.194 174.015 176.000 0.349 0.000 0.960 52 Q CA -2.072 53.807 55.803 0.127 0.000 0.934 52 Q CB 0.964 29.770 28.738 0.113 0.000 1.200 52 Q HN 0.152 nan 8.270 nan 0.000 0.435 53 P HA 0.063 nan 4.420 nan 0.000 0.275 53 P C -0.097 177.337 177.300 0.225 0.000 1.228 53 P CA -0.341 62.952 63.100 0.322 0.000 0.786 53 P CB 0.868 32.685 31.700 0.195 0.000 0.927 54 V N 3.143 123.189 119.914 0.221 0.000 2.529 54 V HA 0.142 4.262 4.120 0.001 0.000 0.292 54 V C 1.338 177.529 176.094 0.161 0.000 1.028 54 V CA 0.858 63.297 62.300 0.233 0.000 1.074 54 V CB 0.067 32.103 31.823 0.356 0.000 0.958 54 V HN 0.859 nan 8.190 nan 0.000 0.481 55 T N 1.772 116.408 114.554 0.137 0.000 2.807 55 T HA 0.358 4.708 4.350 0.001 0.000 0.277 55 T C 0.505 175.245 174.700 0.066 0.000 1.006 55 T CA -0.726 61.414 62.100 0.067 0.000 1.006 55 T CB 1.628 70.510 68.868 0.024 0.000 1.274 55 T HN 0.476 nan 8.240 nan 0.000 0.569 56 Q N -0.351 119.428 119.800 -0.035 0.000 2.472 56 Q HA 0.025 4.366 4.340 0.001 0.000 0.208 56 Q C 1.833 177.767 176.000 -0.110 0.000 0.958 56 Q CA 0.786 56.520 55.803 -0.115 0.000 0.932 56 Q CB -0.026 28.531 28.738 -0.303 0.000 1.007 56 Q HN 0.660 nan 8.270 nan 0.000 0.508 57 Q N -0.015 119.736 119.800 -0.083 0.000 2.408 57 Q HA 0.063 4.403 4.340 0.001 0.000 0.205 57 Q C 0.035 176.015 176.000 -0.033 0.000 0.919 57 Q CA 0.186 55.915 55.803 -0.123 0.000 0.932 57 Q CB 0.692 29.349 28.738 -0.134 0.000 1.058 57 Q HN 0.144 nan 8.270 nan 0.000 0.517 58 T N 1.824 116.406 114.554 0.046 0.000 2.853 58 T HA 0.172 4.522 4.350 0.001 0.000 0.298 58 T C -0.046 174.686 174.700 0.054 0.000 0.978 58 T CA 0.124 62.241 62.100 0.028 0.000 1.152 58 T CB 0.372 69.249 68.868 0.015 0.000 0.914 58 T HN 0.097 nan 8.240 nan 0.000 0.539 59 L N 4.276 125.485 121.223 -0.024 0.000 2.290 59 L HA 0.476 4.816 4.340 0.001 0.000 0.284 59 L C -0.427 176.400 176.870 -0.072 0.000 1.078 59 L CA -0.450 54.391 54.840 0.001 0.000 0.815 59 L CB 0.296 42.293 42.059 -0.103 0.000 1.162 59 L HN 0.536 nan 8.230 nan 0.000 0.435 60 F N 0.768 120.746 119.950 0.047 0.000 2.492 60 F HA 0.350 4.878 4.527 0.002 0.000 0.327 60 F C 0.502 176.074 175.800 -0.380 0.000 1.079 60 F CA -0.895 57.074 58.000 -0.051 0.000 0.967 60 F CB 1.324 40.451 39.000 0.212 0.000 1.169 60 F HN 0.399 nan 8.300 nan 0.000 0.472 61 E N 3.158 122.850 120.200 -0.846 0.000 2.299 61 E HA 0.110 4.460 4.350 0.001 0.000 0.272 61 E C 0.535 177.073 176.600 -0.103 0.000 1.043 61 E CA -0.008 56.096 56.400 -0.493 0.000 0.895 61 E CB 0.730 30.082 29.700 -0.580 0.000 1.011 61 E HN 0.636 nan 8.360 nan 0.000 0.432 62 L N 2.985 124.220 121.223 0.020 0.000 2.395 62 L HA 0.006 4.347 4.340 0.001 0.000 0.218 62 L C 1.521 178.498 176.870 0.178 0.000 1.130 62 L CA 0.563 55.482 54.840 0.132 0.000 0.826 62 L CB -0.876 41.265 42.059 0.136 0.000 0.941 62 L HN 0.920 nan 8.230 nan 0.000 0.451 63 G N 0.412 109.319 108.800 0.178 0.000 2.611 63 G HA2 -0.406 3.555 3.960 0.001 0.000 0.301 63 G HA3 -0.406 3.555 3.960 0.001 0.000 0.301 63 G C 0.897 175.952 174.900 0.257 0.000 1.233 63 G CA 0.485 45.724 45.100 0.232 0.000 0.993 63 G HN 0.228 nan 8.290 nan 0.000 0.553 64 S N -0.003 115.847 115.700 0.250 0.000 2.507 64 S HA 0.060 4.531 4.470 0.001 0.000 0.235 64 S C 2.391 177.128 174.600 0.228 0.000 0.988 64 S CA 1.261 59.626 58.200 0.275 0.000 0.944 64 S CB -0.065 63.335 63.200 0.334 0.000 0.762 64 S HN 0.702 nan 8.310 nan 0.000 0.526 65 V N 1.769 121.803 119.914 0.201 0.000 2.720 65 V HA -0.165 3.956 4.120 0.001 0.000 0.256 65 V C 2.188 178.389 176.094 0.178 0.000 1.082 65 V CA 1.537 63.931 62.300 0.158 0.000 1.101 65 V CB -0.911 31.029 31.823 0.195 0.000 0.693 65 V HN 0.456 nan 8.190 nan 0.000 0.479 66 S N -0.201 115.642 115.700 0.238 0.000 2.402 66 S HA -0.278 4.193 4.470 0.001 0.000 0.233 66 S C 1.905 176.661 174.600 0.259 0.000 1.030 66 S CA 1.518 59.892 58.200 0.290 0.000 1.003 66 S CB -0.321 62.992 63.200 0.188 0.000 0.813 66 S HN 0.652 nan 8.310 nan 0.000 0.477 67 K N 0.794 121.300 120.400 0.178 0.000 2.280 67 K HA -0.097 4.223 4.320 0.001 0.000 0.202 67 K C 2.458 179.084 176.600 0.044 0.000 1.047 67 K CA 1.558 57.931 56.287 0.144 0.000 0.942 67 K CB -0.451 32.154 32.500 0.174 0.000 0.739 67 K HN 0.643 nan 8.250 nan 0.000 0.457 68 T N -1.175 113.303 114.554 -0.127 0.000 2.857 68 T HA -0.099 4.251 4.350 0.001 0.000 0.266 68 T C 1.754 176.434 174.700 -0.032 0.000 1.048 68 T CA 0.793 62.640 62.100 -0.421 0.000 1.139 68 T CB -0.386 67.831 68.868 -1.085 0.000 0.874 68 T HN 0.016 nan 8.240 nan 0.000 0.455 69 F N 2.270 122.242 119.950 0.037 0.000 2.146 69 F HA 0.025 4.554 4.527 0.003 0.000 0.298 69 F C 3.014 178.857 175.800 0.072 0.000 1.096 69 F CA 1.396 59.377 58.000 -0.031 0.000 1.275 69 F CB -1.201 37.675 39.000 -0.207 0.000 1.008 69 F HN 0.143 nan 8.300 nan 0.000 0.480 70 T N -0.510 114.230 114.554 0.310 0.000 2.708 70 T HA -0.146 4.205 4.350 0.001 0.000 0.266 70 T C 2.387 177.271 174.700 0.307 0.000 1.037 70 T CA 1.445 63.740 62.100 0.326 0.000 1.146 70 T CB -1.101 67.966 68.868 0.331 0.000 0.865 70 T HN 0.437 nan 8.240 nan 0.000 0.435 71 G N 1.074 110.029 108.800 0.259 0.000 2.446 71 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 71 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 71 G C 1.716 176.782 174.900 0.277 0.000 1.168 71 G CA 0.922 46.177 45.100 0.259 0.000 0.771 71 G HN 0.432 nan 8.290 nan 0.000 0.551 72 V N 0.617 120.702 119.914 0.283 0.000 2.343 72 V HA -0.122 3.999 4.120 0.001 0.000 0.247 72 V C 2.697 178.915 176.094 0.205 0.000 1.051 72 V CA 1.623 64.100 62.300 0.296 0.000 1.036 72 V CB -0.392 31.708 31.823 0.461 0.000 0.654 72 V HN 0.348 nan 8.190 nan 0.000 0.451 73 L N 1.237 122.553 121.223 0.155 0.000 2.083 73 L HA -0.035 4.305 4.340 0.001 0.000 0.209 73 L C 2.317 179.199 176.870 0.019 0.000 1.083 73 L CA 2.404 57.257 54.840 0.022 0.000 0.752 73 L CB -1.214 40.777 42.059 -0.112 0.000 0.899 73 L HN 0.272 nan 8.230 nan 0.000 0.433 74 G N -1.187 107.677 108.800 0.106 0.000 2.418 74 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 74 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 74 G C 1.529 176.536 174.900 0.178 0.000 1.158 74 G CA 0.546 45.721 45.100 0.124 0.000 0.771 74 G HN 0.585 nan 8.290 nan 0.000 0.545 75 G N 0.746 109.667 108.800 0.201 0.000 2.440 75 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 75 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 75 G C 1.456 176.415 174.900 0.099 0.000 1.154 75 G CA 1.435 46.631 45.100 0.160 0.000 0.767 75 G HN 0.500 nan 8.290 nan 0.000 0.552 76 D N 0.595 121.040 120.400 0.075 0.000 2.123 76 D HA 0.003 4.644 4.640 0.001 0.000 0.196 76 D C 2.664 178.967 176.300 0.005 0.000 0.992 76 D CA 1.578 55.598 54.000 0.033 0.000 0.833 76 D CB -0.310 40.499 40.800 0.014 0.000 0.954 76 D HN 0.253 nan 8.370 nan 0.000 0.455 77 A N -0.082 122.729 122.820 -0.015 0.000 1.933 77 A HA -0.094 4.227 4.320 0.001 0.000 0.218 77 A C 2.339 179.916 177.584 -0.011 0.000 1.175 77 A CA 1.167 53.177 52.037 -0.045 0.000 0.628 77 A CB -0.758 18.177 19.000 -0.108 0.000 0.814 77 A HN 0.390 nan 8.150 nan 0.000 0.444 78 I N -0.129 120.459 120.570 0.029 0.000 2.179 78 I HA -0.275 3.896 4.170 0.001 0.000 0.242 78 I C 2.932 179.074 176.117 0.043 0.000 1.088 78 I CA 1.170 62.501 61.300 0.053 0.000 1.357 78 I CB -0.331 37.724 38.000 0.091 0.000 1.051 78 I HN 0.325 nan 8.210 nan 0.000 0.409 79 A N 0.647 123.492 122.820 0.041 0.000 1.972 79 A HA -0.178 4.143 4.320 0.001 0.000 0.219 79 A C 2.310 179.904 177.584 0.017 0.000 1.169 79 A CA 1.403 53.459 52.037 0.031 0.000 0.635 79 A CB -0.574 18.445 19.000 0.031 0.000 0.810 79 A HN 0.349 nan 8.150 nan 0.000 0.446 80 R N -1.324 119.180 120.500 0.008 0.000 2.307 80 R HA 0.138 4.478 4.340 0.001 0.000 0.199 80 R C 1.295 177.598 176.300 0.005 0.000 1.000 80 R CA 0.512 56.611 56.100 -0.002 0.000 1.023 80 R CB -0.233 30.057 30.300 -0.017 0.000 0.908 80 R HN 0.678 nan 8.270 nan 0.000 0.473 81 G N 1.212 110.021 108.800 0.015 0.000 2.179 81 G HA2 -0.318 3.642 3.960 0.001 0.000 0.257 81 G HA3 -0.318 3.642 3.960 0.001 0.000 0.257 81 G C 0.452 175.369 174.900 0.028 0.000 1.010 81 G CA 0.653 45.768 45.100 0.026 0.000 0.736 81 G HN 0.464 nan 8.290 nan 0.000 0.513 82 E N -0.802 119.405 120.200 0.011 0.000 2.190 82 E HA 0.274 4.625 4.350 0.001 0.000 0.191 82 E C 1.536 178.148 176.600 0.020 0.000 0.978 82 E CA 1.088 57.490 56.400 0.003 0.000 0.839 82 E CB 0.238 29.909 29.700 -0.047 0.000 0.787 82 E HN 0.912 nan 8.360 nan 0.000 0.473 83 I N -1.855 118.719 120.570 0.007 0.000 3.191 83 I HA 0.480 4.650 4.170 0.001 0.000 0.313 83 I C -1.563 174.613 176.117 0.098 0.000 1.193 83 I CA -1.382 59.946 61.300 0.046 0.000 0.968 83 I CB 2.286 40.193 38.000 -0.154 0.000 1.262 83 I HN -0.265 nan 8.210 nan 0.000 0.456 84 K N 2.464 122.957 120.400 0.155 0.000 2.502 84 K HA 0.511 4.832 4.320 0.001 0.000 0.257 84 K C -0.507 176.183 176.600 0.149 0.000 0.938 84 K CA -0.934 55.432 56.287 0.131 0.000 0.819 84 K CB 2.669 35.235 32.500 0.109 0.000 1.333 84 K HN 0.699 nan 8.250 nan 0.000 0.434 85 L N 1.038 122.327 121.223 0.110 0.000 2.362 85 L HA -0.129 4.212 4.340 0.001 0.000 0.219 85 L C 1.983 178.885 176.870 0.054 0.000 1.134 85 L CA 1.287 56.170 54.840 0.071 0.000 0.807 85 L CB -0.321 41.724 42.059 -0.023 0.000 0.927 85 L HN 0.899 nan 8.230 nan 0.000 0.447 86 S N -2.692 113.049 115.700 0.069 0.000 2.527 86 S HA -0.013 4.457 4.470 0.001 0.000 0.222 86 S C 0.633 175.288 174.600 0.092 0.000 0.985 86 S CA -0.306 57.931 58.200 0.060 0.000 0.921 86 S CB -0.337 62.895 63.200 0.054 0.000 0.772 86 S HN 0.221 nan 8.310 nan 0.000 0.529 87 D N 4.718 125.199 120.400 0.134 0.000 2.493 87 D HA 0.205 4.845 4.640 0.001 0.000 0.240 87 D C -2.303 174.092 176.300 0.157 0.000 1.142 87 D CA -1.255 52.835 54.000 0.150 0.000 0.872 87 D CB 0.708 41.677 40.800 0.283 0.000 1.173 87 D HN 0.252 nan 8.370 nan 0.000 0.467 88 P HA -0.009 nan 4.420 nan 0.000 0.269 88 P C 0.695 178.095 177.300 0.167 0.000 1.209 88 P CA -0.185 63.004 63.100 0.147 0.000 0.776 88 P CB 0.644 32.405 31.700 0.102 0.000 0.876 89 T N 0.934 115.626 114.554 0.230 0.000 2.737 89 T HA -0.160 4.190 4.350 0.001 0.000 0.269 89 T C 1.706 176.484 174.700 0.129 0.000 1.040 89 T CA 2.565 64.796 62.100 0.218 0.000 1.142 89 T CB -1.088 67.926 68.868 0.242 0.000 0.861 89 T HN 0.654 nan 8.240 nan 0.000 0.456 90 T N 0.414 115.012 114.554 0.074 0.000 2.977 90 T HA -0.026 4.325 4.350 0.001 0.000 0.271 90 T C 1.757 176.435 174.700 -0.037 0.000 1.105 90 T CA 1.087 63.190 62.100 0.006 0.000 1.116 90 T CB -0.242 68.632 68.868 0.010 0.000 0.878 90 T HN 0.396 nan 8.240 nan 0.000 0.509 91 K N 0.431 120.758 120.400 -0.123 0.000 2.103 91 K HA -0.124 4.196 4.320 0.001 0.000 0.207 91 K C 1.209 177.516 176.600 -0.489 0.000 1.048 91 K CA 1.471 57.531 56.287 -0.378 0.000 0.930 91 K CB -0.215 31.913 32.500 -0.621 0.000 0.716 91 K HN 0.598 nan 8.250 nan 0.000 0.444 92 Y N -2.837 117.500 120.300 0.062 0.000 2.467 92 Y HA 0.118 4.668 4.550 0.001 0.000 0.250 92 Y C 0.113 176.072 175.900 0.098 0.000 1.155 92 Y CA -0.808 57.317 58.100 0.042 0.000 1.249 92 Y CB 0.704 39.160 38.460 -0.006 0.000 1.146 92 Y HN 0.118 nan 8.280 nan 0.000 0.524 93 W N 2.569 123.859 121.300 -0.018 0.000 2.237 93 W HA 0.408 5.068 4.660 0.000 0.000 0.289 93 W C -2.648 173.813 176.519 -0.096 0.000 0.988 93 W CA -3.664 53.636 57.345 -0.075 0.000 1.671 93 W CB 0.984 30.352 29.460 -0.154 0.000 1.746 93 W HN -0.097 nan 8.180 nan 0.000 0.380 94 P HA -0.159 nan 4.420 nan 0.000 0.222 94 P C 1.017 178.281 177.300 -0.061 0.000 1.147 94 P CA 1.708 64.820 63.100 0.020 0.000 0.790 94 P CB 0.534 32.254 31.700 0.033 0.000 0.780 95 E N -0.964 119.192 120.200 -0.074 0.000 2.418 95 E HA -0.044 4.307 4.350 0.001 0.000 0.197 95 E C 0.521 176.848 176.600 -0.455 0.000 1.026 95 E CA 0.235 56.520 56.400 -0.192 0.000 0.862 95 E CB -0.632 29.035 29.700 -0.056 0.000 0.799 95 E HN 0.116 nan 8.360 nan 0.000 0.518 96 L N 1.733 122.527 121.223 -0.716 0.000 2.395 96 L HA 0.088 4.429 4.340 0.001 0.000 0.268 96 L C 0.790 177.432 176.870 -0.380 0.000 1.223 96 L CA 0.478 54.840 54.840 -0.797 0.000 1.093 96 L CB -0.187 41.181 42.059 -1.151 0.000 1.349 96 L HN 0.055 nan 8.230 nan 0.000 0.427 97 T N -0.299 114.119 114.554 -0.226 0.000 3.022 97 T HA 0.370 4.720 4.350 0.001 0.000 0.250 97 T C 0.906 175.611 174.700 0.009 0.000 1.060 97 T CA 0.246 62.296 62.100 -0.083 0.000 1.013 97 T CB 0.050 68.877 68.868 -0.067 0.000 0.982 97 T HN 0.513 nan 8.240 nan 0.000 0.508 98 A N 2.660 125.512 122.820 0.054 0.000 2.498 98 A HA 0.329 4.649 4.320 0.001 0.000 0.239 98 A C 1.615 179.311 177.584 0.186 0.000 1.068 98 A CA -0.066 52.050 52.037 0.133 0.000 0.766 98 A CB 0.267 19.378 19.000 0.186 0.000 1.003 98 A HN 0.644 nan 8.150 nan 0.000 0.497 99 K N 1.419 121.875 120.400 0.094 0.000 2.209 99 K HA -0.207 4.114 4.320 0.001 0.000 0.204 99 K C 1.398 178.029 176.600 0.052 0.000 1.048 99 K CA 1.506 57.832 56.287 0.064 0.000 0.940 99 K CB -0.039 32.472 32.500 0.018 0.000 0.729 99 K HN 0.785 nan 8.250 nan 0.000 0.451 100 Q N 0.297 120.100 119.800 0.006 0.000 2.436 100 Q HA -0.144 4.196 4.340 0.001 0.000 0.209 100 Q C 0.610 176.521 176.000 -0.148 0.000 0.965 100 Q CA 1.003 56.719 55.803 -0.145 0.000 0.910 100 Q CB -0.371 28.162 28.738 -0.340 0.000 0.980 100 Q HN 0.608 nan 8.270 nan 0.000 0.491 101 W N 1.606 122.954 121.300 0.079 0.000 3.290 101 W HA 0.216 4.876 4.660 0.001 0.000 0.287 101 W C -0.002 176.568 176.519 0.086 0.000 1.288 101 W CA -0.679 56.734 57.345 0.113 0.000 1.725 101 W CB 0.320 29.828 29.460 0.079 0.000 1.103 101 W HN -0.023 nan 8.180 nan 0.000 0.670 102 N N 1.133 119.959 118.700 0.210 0.000 2.466 102 N HA 0.244 4.985 4.740 0.001 0.000 0.263 102 N C 0.955 176.544 175.510 0.131 0.000 1.178 102 N CA 1.195 54.335 53.050 0.150 0.000 0.983 102 N CB 0.409 38.953 38.487 0.095 0.000 1.331 102 N HN 0.269 nan 8.380 nan 0.000 0.500 103 G N 1.145 110.049 108.800 0.173 0.000 2.367 103 G HA2 -0.184 3.776 3.960 0.001 0.000 0.181 103 G HA3 -0.184 3.776 3.960 0.001 0.000 0.181 103 G C 0.064 175.125 174.900 0.267 0.000 1.000 103 G CA -0.640 44.569 45.100 0.182 0.000 0.693 103 G HN 0.443 nan 8.290 nan 0.000 0.480 104 I N 3.524 124.270 120.570 0.293 0.000 2.337 104 I HA 0.385 4.555 4.170 0.001 0.000 0.291 104 I C 1.185 177.584 176.117 0.471 0.000 1.046 104 I CA 0.242 61.786 61.300 0.407 0.000 1.324 104 I CB 1.017 39.219 38.000 0.336 0.000 1.409 104 I HN 0.298 nan 8.210 nan 0.000 0.494 105 T N 3.011 117.887 114.554 0.537 0.000 2.923 105 T HA 0.445 4.796 4.350 0.001 0.000 0.281 105 T C 1.233 176.064 174.700 0.220 0.000 0.995 105 T CA -0.899 61.358 62.100 0.261 0.000 0.985 105 T CB 1.530 70.443 68.868 0.075 0.000 1.114 105 T HN 0.407 nan 8.240 nan 0.000 0.548 106 L N 0.253 121.595 121.223 0.197 0.000 2.079 106 L HA -0.042 4.298 4.340 0.001 0.000 0.210 106 L C 2.562 179.446 176.870 0.023 0.000 1.081 106 L CA 1.044 56.023 54.840 0.232 0.000 0.752 106 L CB -0.792 41.465 42.059 0.330 0.000 0.896 106 L HN 0.620 nan 8.230 nan 0.000 0.433 107 L N -0.290 120.885 121.223 -0.080 0.000 2.012 107 L HA -0.271 4.070 4.340 0.001 0.000 0.210 107 L C 2.373 179.177 176.870 -0.110 0.000 1.073 107 L CA 1.979 56.697 54.840 -0.204 0.000 0.748 107 L CB -0.659 41.286 42.059 -0.191 0.000 0.891 107 L HN 0.235 nan 8.230 nan 0.000 0.431 108 H N -1.054 118.070 119.070 0.091 0.000 2.319 108 H HA -0.151 4.405 4.556 0.000 0.000 0.299 108 H C 2.248 177.564 175.328 -0.020 0.000 1.092 108 H CA 1.780 57.871 56.048 0.071 0.000 1.302 108 H CB -0.183 29.650 29.762 0.118 0.000 1.373 108 H HN 0.319 nan 8.280 nan 0.000 0.497 109 L N 0.100 121.403 121.223 0.133 0.000 2.017 109 L HA -0.193 4.148 4.340 0.001 0.000 0.208 109 L C 2.810 179.603 176.870 -0.129 0.000 1.073 109 L CA 0.938 55.825 54.840 0.079 0.000 0.745 109 L CB -0.533 41.645 42.059 0.198 0.000 0.894 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 A N -0.360 122.208 122.820 -0.420 0.000 2.015 110 A HA -0.145 4.175 4.320 0.001 0.000 0.219 110 A C 2.047 179.212 177.584 -0.699 0.000 1.163 110 A CA 1.961 53.506 52.037 -0.820 0.000 0.646 110 A CB -0.623 17.439 19.000 -1.565 0.000 0.806 110 A HN 0.533 nan 8.150 nan 0.000 0.448 111 T N -6.480 107.760 114.554 -0.522 0.000 3.132 111 T HA 0.327 4.677 4.350 0.001 0.000 0.274 111 T C 0.209 174.638 174.700 -0.452 0.000 1.011 111 T CA 0.192 61.993 62.100 -0.499 0.000 0.899 111 T CB -0.522 68.333 68.868 -0.021 0.000 1.089 111 T HN 0.676 nan 8.240 nan 0.000 0.543 112 Y N 0.931 121.194 120.300 -0.062 0.000 4.177 112 Y HA -0.257 4.293 4.550 -0.000 0.000 0.227 112 Y C 1.200 177.043 175.900 -0.094 0.000 1.154 112 Y CA 0.519 58.583 58.100 -0.060 0.000 1.887 112 Y CB -3.168 35.265 38.460 -0.045 0.000 1.594 112 Y HN 0.603 nan 8.280 nan 0.000 0.668 113 T N -4.306 110.217 114.554 -0.052 0.000 3.215 113 T HA 0.687 5.038 4.350 0.001 0.000 0.271 113 T C 1.488 176.135 174.700 -0.088 0.000 1.012 113 T CA 0.177 62.168 62.100 -0.181 0.000 0.899 113 T CB 0.560 69.069 68.868 -0.598 0.000 1.089 113 T HN 0.503 nan 8.240 nan 0.000 0.552 114 A N 1.427 124.257 122.820 0.018 0.000 2.067 114 A HA 0.548 4.869 4.320 0.001 0.000 0.219 114 A C 1.879 179.519 177.584 0.093 0.000 1.158 114 A CA 0.695 52.729 52.037 -0.004 0.000 0.661 114 A CB -0.811 18.182 19.000 -0.013 0.000 0.801 114 A HN 1.495 nan 8.150 nan 0.000 0.452 115 G N -3.064 105.872 108.800 0.227 0.000 2.245 115 G HA2 0.423 4.383 3.960 0.001 0.000 0.116 115 G HA3 0.423 4.383 3.960 0.001 0.000 0.116 115 G C 0.953 176.205 174.900 0.586 0.000 1.054 115 G CA 0.321 45.667 45.100 0.410 0.000 0.728 115 G HN 1.989 nan 8.290 nan 0.000 0.483 116 G N -0.861 108.300 108.800 0.602 0.000 2.167 116 G HA2 -0.090 3.871 3.960 0.001 0.000 0.194 116 G HA3 -0.090 3.871 3.960 0.001 0.000 0.194 116 G C 0.446 175.646 174.900 0.499 0.000 1.027 116 G CA -0.017 45.408 45.100 0.542 0.000 0.717 116 G HN 1.297 nan 8.290 nan 0.000 0.501 117 L N 1.705 123.065 121.223 0.229 0.000 2.525 117 L HA 0.227 4.568 4.340 0.001 0.000 0.278 117 L C -0.931 176.010 176.870 0.118 0.000 1.218 117 L CA -1.133 53.621 54.840 -0.143 0.000 0.878 117 L CB 0.381 42.262 42.059 -0.296 0.000 1.127 117 L HN 0.101 nan 8.230 nan 0.000 0.492 118 P HA -0.022 nan 4.420 nan 0.000 0.275 118 P C 0.569 177.962 177.300 0.154 0.000 1.228 118 P CA -0.528 62.694 63.100 0.202 0.000 0.786 118 P CB 1.045 32.901 31.700 0.260 0.000 0.927 119 L N 1.204 122.506 121.223 0.130 0.000 2.010 119 L HA -0.203 4.138 4.340 0.001 0.000 0.219 119 L C 0.858 177.779 176.870 0.085 0.000 1.077 119 L CA 2.129 57.030 54.840 0.102 0.000 0.773 119 L CB -0.656 41.468 42.059 0.108 0.000 0.892 119 L HN 0.401 nan 8.230 nan 0.000 0.436 120 Q N -0.640 119.204 119.800 0.074 0.000 2.345 120 Q HA 0.404 4.745 4.340 0.001 0.000 0.268 120 Q C -0.786 175.202 176.000 -0.019 0.000 1.054 120 Q CA -0.856 54.968 55.803 0.035 0.000 0.835 120 Q CB 1.955 30.697 28.738 0.007 0.000 1.339 120 Q HN -0.044 nan 8.270 nan 0.000 0.447 121 V N 3.434 123.290 119.914 -0.096 0.000 2.521 121 V HA 0.130 4.250 4.120 0.001 0.000 0.286 121 V C -1.948 173.966 176.094 -0.300 0.000 1.034 121 V CA -1.155 60.908 62.300 -0.394 0.000 1.045 121 V CB 0.232 31.844 31.823 -0.352 0.000 0.974 121 V HN 0.592 nan 8.190 nan 0.000 0.480 122 P HA 0.031 nan 4.420 nan 0.000 0.265 122 P C 0.437 177.656 177.300 -0.136 0.000 1.187 122 P CA 0.021 63.010 63.100 -0.185 0.000 0.766 122 P CB 0.485 32.087 31.700 -0.163 0.000 0.820 123 D N 1.625 121.986 120.400 -0.065 0.000 2.221 123 D HA -0.150 4.490 4.640 0.001 0.000 0.204 123 D C 1.281 177.561 176.300 -0.033 0.000 0.982 123 D CA 1.389 55.369 54.000 -0.034 0.000 0.857 123 D CB -0.069 40.725 40.800 -0.010 0.000 0.934 123 D HN 0.498 nan 8.370 nan 0.000 0.475 124 E N -0.282 119.895 120.200 -0.037 0.000 2.347 124 E HA -0.006 4.345 4.350 0.001 0.000 0.196 124 E C 0.282 176.866 176.600 -0.027 0.000 1.008 124 E CA 0.023 56.411 56.400 -0.020 0.000 0.852 124 E CB 0.302 29.998 29.700 -0.006 0.000 0.783 124 E HN 0.019 nan 8.360 nan 0.000 0.505 125 V N 1.969 121.842 119.914 -0.068 0.000 2.397 125 V HA -0.006 4.115 4.120 0.001 0.000 0.262 125 V C 0.878 176.949 176.094 -0.039 0.000 1.047 125 V CA 0.478 62.737 62.300 -0.069 0.000 1.003 125 V CB 0.826 32.541 31.823 -0.180 0.000 1.037 125 V HN 0.074 nan 8.190 nan 0.000 0.480 126 K N 2.593 122.989 120.400 -0.008 0.000 2.266 126 K HA 0.165 4.486 4.320 0.001 0.000 0.209 126 K C 1.195 177.800 176.600 0.008 0.000 1.065 126 K CA 0.593 56.880 56.287 -0.000 0.000 0.946 126 K CB 0.201 32.705 32.500 0.007 0.000 1.069 126 K HN 0.731 nan 8.250 nan 0.000 0.472 127 S N -0.773 114.941 115.700 0.023 0.000 2.681 127 S HA 0.212 4.683 4.470 0.001 0.000 0.270 127 S C 0.997 175.628 174.600 0.052 0.000 1.209 127 S CA -0.451 57.769 58.200 0.032 0.000 0.988 127 S CB 1.552 64.775 63.200 0.037 0.000 1.006 127 S HN 0.055 nan 8.310 nan 0.000 0.558 128 S N 1.024 116.756 115.700 0.053 0.000 2.382 128 S HA -0.081 4.389 4.470 0.001 0.000 0.228 128 S C 2.122 176.810 174.600 0.147 0.000 1.027 128 S CA 1.414 59.664 58.200 0.083 0.000 0.991 128 S CB -0.695 62.536 63.200 0.053 0.000 0.823 128 S HN 0.724 nan 8.310 nan 0.000 0.469 129 S N 1.833 117.603 115.700 0.116 0.000 2.368 129 S HA -0.129 4.341 4.470 0.001 0.000 0.225 129 S C 1.522 176.205 174.600 0.138 0.000 1.030 129 S CA 1.219 59.494 58.200 0.124 0.000 0.999 129 S CB -0.510 62.741 63.200 0.085 0.000 0.844 129 S HN 0.454 nan 8.310 nan 0.000 0.459 130 D N 1.553 122.021 120.400 0.114 0.000 2.104 130 D HA -0.072 4.569 4.640 0.001 0.000 0.194 130 D C 1.904 178.311 176.300 0.177 0.000 0.994 130 D CA 0.761 54.829 54.000 0.114 0.000 0.830 130 D CB -0.441 40.398 40.800 0.065 0.000 0.959 130 D HN 0.260 nan 8.370 nan 0.000 0.452 131 L N 0.094 121.442 121.223 0.209 0.000 2.017 131 L HA -0.168 4.172 4.340 0.001 0.000 0.208 131 L C 2.412 179.611 176.870 0.548 0.000 1.073 131 L CA 0.622 55.666 54.840 0.339 0.000 0.745 131 L CB -0.243 42.002 42.059 0.310 0.000 0.894 131 L HN 0.099 nan 8.230 nan 0.000 0.432 132 L N 0.035 121.560 121.223 0.504 0.000 1.989 132 L HA -0.263 4.078 4.340 0.001 0.000 0.211 132 L C 2.747 179.724 176.870 0.179 0.000 1.071 132 L CA 1.798 56.854 54.840 0.360 0.000 0.749 132 L CB -0.740 41.480 42.059 0.268 0.000 0.890 132 L HN 0.151 nan 8.230 nan 0.000 0.431 133 R N -1.216 119.391 120.500 0.178 0.000 2.091 133 R HA -0.249 4.091 4.340 0.001 0.000 0.238 133 R C 2.397 178.801 176.300 0.174 0.000 1.136 133 R CA 2.045 58.228 56.100 0.138 0.000 0.959 133 R CB -0.734 29.640 30.300 0.124 0.000 0.856 133 R HN 0.478 nan 8.270 nan 0.000 0.437 134 F N 0.661 120.648 119.950 0.062 0.000 2.043 134 F HA -0.279 4.248 4.527 0.000 0.000 0.297 134 F C 1.649 177.489 175.800 0.068 0.000 1.121 134 F CA 1.695 59.692 58.000 -0.005 0.000 1.199 134 F CB -0.822 38.083 39.000 -0.159 0.000 0.968 134 F HN 0.000 nan 8.300 nan 0.000 0.478 135 Y N 0.458 120.749 120.300 -0.016 0.000 2.314 135 Y HA -0.143 4.408 4.550 0.001 0.000 0.293 135 Y C 2.625 178.663 175.900 0.230 0.000 1.129 135 Y CA 1.375 59.485 58.100 0.016 0.000 1.201 135 Y CB -0.934 37.533 38.460 0.012 0.000 0.999 135 Y HN 0.166 nan 8.280 nan 0.000 0.541 136 Q N 0.106 120.012 119.800 0.178 0.000 2.170 136 Q HA -0.172 4.168 4.340 0.001 0.000 0.203 136 Q C 1.421 177.530 176.000 0.183 0.000 0.976 136 Q CA 1.416 57.308 55.803 0.148 0.000 0.858 136 Q CB -0.484 28.263 28.738 0.014 0.000 0.907 136 Q HN 0.670 nan 8.270 nan 0.000 0.433 137 N N -0.845 117.933 118.700 0.130 0.000 2.415 137 N HA -0.063 4.678 4.740 0.001 0.000 0.176 137 N C 0.043 175.587 175.510 0.057 0.000 1.042 137 N CA -0.363 52.732 53.050 0.075 0.000 0.902 137 N CB 0.135 38.660 38.487 0.063 0.000 0.986 137 N HN 0.167 nan 8.380 nan 0.000 0.447 138 W N 3.119 124.347 121.300 -0.120 0.000 2.322 138 W HA 0.022 4.682 4.660 0.000 0.000 0.328 138 W C -0.582 175.837 176.519 -0.166 0.000 1.395 138 W CA 0.021 57.252 57.345 -0.190 0.000 1.267 138 W CB 0.509 29.800 29.460 -0.281 0.000 1.259 138 W HN -0.050 nan 8.180 nan 0.000 0.560 139 Q N 8.565 127.787 119.800 -0.964 0.000 2.333 139 Q HA 0.324 4.665 4.340 0.001 0.000 0.265 139 Q C -2.069 173.037 176.000 -1.491 0.000 0.989 139 Q CA -2.135 53.038 55.803 -1.049 0.000 0.842 139 Q CB 1.295 29.711 28.738 -0.536 0.000 1.262 139 Q HN 0.390 nan 8.270 nan 0.000 0.451 140 P HA 0.096 nan 4.420 nan 0.000 0.271 140 P C -0.169 176.745 177.300 -0.643 0.000 1.216 140 P CA 0.039 62.485 63.100 -1.089 0.000 0.776 140 P CB 0.989 32.232 31.700 -0.761 0.000 0.881 141 A N 3.186 125.644 122.820 -0.604 0.000 2.016 141 A HA 0.072 4.392 4.320 0.001 0.000 0.217 141 A C 0.494 177.436 177.584 -1.071 0.000 1.162 141 A CA 0.718 52.160 52.037 -0.992 0.000 0.662 141 A CB -0.255 17.767 19.000 -1.630 0.000 0.812 141 A HN 0.602 nan 8.150 nan 0.000 0.450 142 W N -2.830 118.420 121.300 -0.083 0.000 3.047 142 W HA 0.648 5.310 4.660 0.004 0.000 0.341 142 W C 0.030 176.492 176.519 -0.096 0.000 1.225 142 W CA -1.203 56.097 57.345 -0.075 0.000 1.150 142 W CB 0.959 30.390 29.460 -0.048 0.000 1.470 142 W HN 0.140 nan 8.180 nan 0.000 0.578 143 A N 2.060 124.976 122.820 0.159 0.000 2.406 143 A HA 0.510 4.830 4.320 0.001 0.000 0.243 143 A C -2.269 175.324 177.584 0.014 0.000 1.082 143 A CA -0.830 51.236 52.037 0.047 0.000 0.786 143 A CB -0.770 18.255 19.000 0.042 0.000 1.029 143 A HN 0.139 nan 8.150 nan 0.000 0.495 144 P HA 0.281 nan 4.420 nan 0.000 0.265 144 P C 0.769 177.944 177.300 -0.208 0.000 1.193 144 P CA 1.764 64.682 63.100 -0.303 0.000 0.765 144 P CB 0.545 31.982 31.700 -0.438 0.000 0.823 145 G N 1.942 110.585 108.800 -0.262 0.000 2.176 145 G HA2 -0.254 3.706 3.960 0.001 0.000 0.252 145 G HA3 -0.254 3.706 3.960 0.001 0.000 0.252 145 G C 0.636 175.506 174.900 -0.051 0.000 1.024 145 G CA 0.638 45.735 45.100 -0.005 0.000 0.755 145 G HN 0.655 nan 8.290 nan 0.000 0.507 146 T N -4.986 109.483 114.554 -0.141 0.000 3.028 146 T HA 0.427 4.777 4.350 0.001 0.000 0.250 146 T C 0.552 175.102 174.700 -0.250 0.000 0.979 146 T CA 0.749 62.782 62.100 -0.112 0.000 1.004 146 T CB 0.640 69.480 68.868 -0.046 0.000 1.120 146 T HN 0.290 nan 8.240 nan 0.000 0.482 147 Q N 0.960 120.552 119.800 -0.347 0.000 2.372 147 Q HA 0.487 4.828 4.340 0.001 0.000 0.273 147 Q C -1.312 174.469 176.000 -0.364 0.000 1.078 147 Q CA -0.538 54.971 55.803 -0.490 0.000 0.806 147 Q CB 3.112 31.221 28.738 -1.049 0.000 1.332 147 Q HN 0.362 nan 8.270 nan 0.000 0.435 148 R N 2.156 122.481 120.500 -0.291 0.000 2.229 148 R HA 0.486 4.827 4.340 0.001 0.000 0.328 148 R C -1.155 175.106 176.300 -0.064 0.000 1.009 148 R CA -0.530 55.489 56.100 -0.135 0.000 0.864 148 R CB 0.403 30.667 30.300 -0.060 0.000 1.085 148 R HN 0.451 nan 8.270 nan 0.000 0.453 149 L N 6.193 127.445 121.223 0.048 0.000 2.388 149 L HA 0.250 4.591 4.340 0.001 0.000 0.267 149 L C -1.273 175.633 176.870 0.061 0.000 0.995 149 L CA -0.699 54.199 54.840 0.096 0.000 0.864 149 L CB 0.831 43.025 42.059 0.225 0.000 1.216 149 L HN 0.597 nan 8.230 nan 0.000 0.430 150 Y N 4.548 124.718 120.300 -0.217 0.000 2.944 150 Y HA 0.272 4.823 4.550 0.000 0.000 0.340 150 Y C 0.146 175.856 175.900 -0.317 0.000 1.275 150 Y CA 1.086 58.826 58.100 -0.601 0.000 1.590 150 Y CB 0.374 38.567 38.460 -0.445 0.000 1.218 150 Y HN 0.788 nan 8.280 nan 0.000 0.576 151 A N 5.683 128.072 122.820 -0.718 0.000 2.491 151 A HA 0.295 4.615 4.320 0.001 0.000 0.293 151 A C -0.049 177.467 177.584 -0.113 0.000 1.047 151 A CA -0.888 51.036 52.037 -0.187 0.000 0.735 151 A CB 0.797 19.824 19.000 0.046 0.000 1.281 151 A HN 0.770 nan 8.150 nan 0.000 0.398 152 N N 1.126 119.810 118.700 -0.026 0.000 2.244 152 N HA -0.142 4.599 4.740 0.001 0.000 0.183 152 N C 2.014 177.609 175.510 0.142 0.000 1.016 152 N CA 1.919 55.019 53.050 0.084 0.000 0.866 152 N CB -0.064 38.523 38.487 0.167 0.000 0.980 152 N HN 0.834 nan 8.380 nan 0.000 0.430 153 S N -1.125 114.680 115.700 0.174 0.000 2.481 153 S HA 0.047 4.517 4.470 0.001 0.000 0.231 153 S C 2.022 176.824 174.600 0.337 0.000 0.996 153 S CA 0.868 59.252 58.200 0.307 0.000 0.942 153 S CB -0.008 63.409 63.200 0.362 0.000 0.768 153 S HN 0.173 nan 8.310 nan 0.000 0.520 154 S N 1.253 117.083 115.700 0.216 0.000 2.310 154 S HA 0.250 4.720 4.470 0.001 0.000 0.205 154 S C 1.646 176.338 174.600 0.154 0.000 1.020 154 S CA 0.487 58.795 58.200 0.180 0.000 0.939 154 S CB -0.616 62.700 63.200 0.193 0.000 0.919 154 S HN 0.548 nan 8.310 nan 0.000 0.501 155 I N 1.356 122.014 120.570 0.147 0.000 2.361 155 I HA -0.056 4.114 4.170 0.001 0.000 0.251 155 I C 2.165 178.364 176.117 0.137 0.000 1.133 155 I CA 1.260 62.634 61.300 0.123 0.000 1.413 155 I CB -0.683 37.371 38.000 0.090 0.000 1.073 155 I HN 0.496 nan 8.210 nan 0.000 0.424 156 G N 1.047 109.898 108.800 0.086 0.000 2.476 156 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 156 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 156 G C 1.544 176.410 174.900 -0.057 0.000 1.164 156 G CA 1.092 46.183 45.100 -0.016 0.000 0.768 156 G HN 0.399 nan 8.290 nan 0.000 0.560 157 L N -0.394 120.848 121.223 0.031 0.000 2.072 157 L HA 0.172 4.513 4.340 0.001 0.000 0.205 157 L C 2.445 179.280 176.870 -0.059 0.000 1.079 157 L CA 1.485 56.284 54.840 -0.069 0.000 0.752 157 L CB -0.779 41.183 42.059 -0.162 0.000 0.906 157 L HN 0.222 nan 8.230 nan 0.000 0.436 158 F N 0.587 120.486 119.950 -0.086 0.000 2.087 158 F HA -0.191 4.338 4.527 0.002 0.000 0.299 158 F C 2.165 177.913 175.800 -0.086 0.000 1.100 158 F CA 1.980 59.936 58.000 -0.073 0.000 1.226 158 F CB -1.086 37.879 39.000 -0.058 0.000 0.983 158 F HN 0.136 nan 8.300 nan 0.000 0.479 159 G N -0.436 108.218 108.800 -0.243 0.000 2.446 159 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 159 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 159 G C 1.831 176.548 174.900 -0.306 0.000 1.168 159 G CA 1.088 46.007 45.100 -0.302 0.000 0.771 159 G HN 0.684 nan 8.290 nan 0.000 0.551 160 A N 0.318 122.921 122.820 -0.361 0.000 1.933 160 A HA 0.126 4.446 4.320 0.001 0.000 0.218 160 A C 2.427 179.838 177.584 -0.288 0.000 1.175 160 A CA 1.291 53.141 52.037 -0.313 0.000 0.628 160 A CB -0.320 18.473 19.000 -0.345 0.000 0.814 160 A HN 0.367 nan 8.150 nan 0.000 0.444 161 L N -1.213 119.820 121.223 -0.317 0.000 2.209 161 L HA -0.033 4.308 4.340 0.001 0.000 0.207 161 L C 2.996 179.607 176.870 -0.430 0.000 1.094 161 L CA 0.706 55.368 54.840 -0.298 0.000 0.790 161 L CB -0.514 41.446 42.059 -0.165 0.000 0.932 161 L HN 0.408 nan 8.230 nan 0.000 0.447 162 A N 0.432 122.934 122.820 -0.531 0.000 1.978 162 A HA -0.155 4.166 4.320 0.001 0.000 0.220 162 A C 2.098 179.440 177.584 -0.405 0.000 1.170 162 A CA 1.926 53.608 52.037 -0.591 0.000 0.636 162 A CB -0.704 17.800 19.000 -0.827 0.000 0.810 162 A HN 0.344 nan 8.150 nan 0.000 0.448 163 V N -3.501 116.242 119.914 -0.285 0.000 3.649 163 V HA 0.141 4.262 4.120 0.001 0.000 0.275 163 V C 1.647 177.633 176.094 -0.180 0.000 1.281 163 V CA 1.227 63.406 62.300 -0.201 0.000 1.143 163 V CB -0.466 31.282 31.823 -0.127 0.000 0.892 163 V HN 0.388 nan 8.190 nan 0.000 0.441 164 K N 1.272 121.545 120.400 -0.213 0.000 2.026 164 K HA -0.003 4.317 4.320 0.001 0.000 0.208 164 K C -0.035 176.517 176.600 -0.079 0.000 1.048 164 K CA 2.082 58.288 56.287 -0.133 0.000 0.929 164 K CB -1.301 31.142 32.500 -0.096 0.000 0.713 164 K HN 0.468 nan 8.250 nan 0.000 0.439 165 P HA -0.205 nan 4.420 nan 0.000 0.216 165 P C 1.272 178.546 177.300 -0.044 0.000 1.150 165 P CA 1.655 64.740 63.100 -0.024 0.000 0.843 165 P CB -0.040 31.647 31.700 -0.023 0.000 0.787 166 S N -1.359 114.293 115.700 -0.080 0.000 2.419 166 S HA -0.041 4.429 4.470 0.001 0.000 0.233 166 S C 1.918 176.479 174.600 -0.064 0.000 1.016 166 S CA 1.370 59.525 58.200 -0.075 0.000 0.974 166 S CB -1.614 61.525 63.200 -0.102 0.000 0.786 166 S HN 0.335 nan 8.310 nan 0.000 0.492 167 G N 0.406 109.167 108.800 -0.064 0.000 2.179 167 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 167 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 167 G C -0.051 174.811 174.900 -0.063 0.000 0.977 167 G CA 0.427 45.495 45.100 -0.054 0.000 0.641 167 G HN 0.597 nan 8.290 nan 0.000 0.533 168 L N 1.695 122.870 121.223 -0.081 0.000 2.379 168 L HA 0.620 4.961 4.340 0.001 0.000 0.269 168 L C 1.457 178.274 176.870 -0.087 0.000 1.084 168 L CA -0.277 54.510 54.840 -0.089 0.000 0.802 168 L CB 1.487 43.477 42.059 -0.114 0.000 1.175 168 L HN 0.382 nan 8.230 nan 0.000 0.448 169 S N 0.680 116.335 115.700 -0.075 0.000 2.576 169 S HA 0.010 4.481 4.470 0.001 0.000 0.272 169 S C 0.927 175.493 174.600 -0.056 0.000 1.352 169 S CA -0.290 57.879 58.200 -0.051 0.000 1.021 169 S CB 0.336 63.512 63.200 -0.039 0.000 0.887 169 S HN 0.550 nan 8.310 nan 0.000 0.542 170 F N 1.322 121.176 119.950 -0.160 0.000 2.091 170 F HA -0.123 4.404 4.527 0.000 0.000 0.299 170 F C 2.507 178.190 175.800 -0.193 0.000 1.103 170 F CA 2.323 60.212 58.000 -0.184 0.000 1.228 170 F CB -0.464 38.426 39.000 -0.183 0.000 0.984 170 F HN 0.955 nan 8.300 nan 0.000 0.477 171 E N -0.546 119.609 120.200 -0.075 0.000 2.058 171 E HA -0.259 4.091 4.350 0.001 0.000 0.194 171 E C 2.170 178.613 176.600 -0.263 0.000 0.997 171 E CA 1.424 57.725 56.400 -0.164 0.000 0.801 171 E CB -0.127 29.558 29.700 -0.026 0.000 0.746 171 E HN 0.425 nan 8.360 nan 0.000 0.450 172 Q N -0.086 119.598 119.800 -0.192 0.000 2.119 172 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 172 Q C 2.099 177.943 176.000 -0.260 0.000 0.972 172 Q CA 1.280 56.970 55.803 -0.187 0.000 0.847 172 Q CB -0.362 28.303 28.738 -0.120 0.000 0.903 172 Q HN 0.377 nan 8.270 nan 0.000 0.433 173 A N 0.728 123.364 122.820 -0.306 0.000 1.877 173 A HA -0.216 4.105 4.320 0.001 0.000 0.216 173 A C 2.156 179.458 177.584 -0.471 0.000 1.186 173 A CA 1.915 53.745 52.037 -0.344 0.000 0.620 173 A CB -0.489 18.305 19.000 -0.343 0.000 0.822 173 A HN 0.334 nan 8.150 nan 0.000 0.443 174 M N -0.218 118.964 119.600 -0.697 0.000 2.117 174 M HA -0.184 4.297 4.480 0.001 0.000 0.262 174 M C 2.149 177.863 176.300 -0.976 0.000 1.065 174 M CA 1.956 56.702 55.300 -0.925 0.000 1.114 174 M CB -0.596 31.291 32.600 -1.188 0.000 1.361 174 M HN 0.534 nan 8.290 nan 0.000 0.408 175 Q N -1.151 118.222 119.800 -0.713 0.000 2.050 175 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 175 Q C 1.916 177.739 176.000 -0.296 0.000 0.980 175 Q CA 2.372 57.899 55.803 -0.460 0.000 0.840 175 Q CB -0.385 28.203 28.738 -0.250 0.000 0.898 175 Q HN 0.769 nan 8.270 nan 0.000 0.424 176 T N -2.257 112.142 114.554 -0.258 0.000 3.035 176 T HA 0.064 4.414 4.350 0.001 0.000 0.259 176 T C 1.662 176.272 174.700 -0.150 0.000 1.078 176 T CA 0.361 62.360 62.100 -0.168 0.000 1.132 176 T CB 0.090 68.875 68.868 -0.139 0.000 0.900 176 T HN 0.116 nan 8.240 nan 0.000 0.480 177 R N -0.037 120.345 120.500 -0.197 0.000 2.254 177 R HA 0.382 4.722 4.340 0.001 0.000 0.193 177 R C 1.546 177.785 176.300 -0.102 0.000 0.929 177 R CA 0.244 56.259 56.100 -0.141 0.000 1.038 177 R CB 0.437 30.644 30.300 -0.155 0.000 1.009 177 R HN 0.287 nan 8.270 nan 0.000 0.512 178 V N -0.938 118.879 119.914 -0.162 0.000 3.134 178 V HA 0.036 4.156 4.120 0.001 0.000 0.222 178 V C 1.434 177.589 176.094 0.102 0.000 1.247 178 V CA 0.459 62.743 62.300 -0.027 0.000 1.281 178 V CB -0.403 31.380 31.823 -0.067 0.000 1.169 178 V HN -0.037 nan 8.190 nan 0.000 0.512 179 F N 1.535 121.408 119.950 -0.128 0.000 2.069 179 F HA -0.159 4.368 4.527 0.000 0.000 0.298 179 F C 2.634 178.349 175.800 -0.142 0.000 1.113 179 F CA 1.579 59.470 58.000 -0.182 0.000 1.214 179 F CB -1.272 37.515 39.000 -0.355 0.000 0.978 179 F HN 0.193 nan 8.300 nan 0.000 0.474 180 Q N -0.188 119.635 119.800 0.039 0.000 2.020 180 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 180 Q C -0.311 175.688 176.000 -0.001 0.000 0.982 180 Q CA 1.887 57.678 55.803 -0.021 0.000 0.838 180 Q CB -1.525 27.178 28.738 -0.058 0.000 0.899 180 Q HN 0.270 nan 8.270 nan 0.000 0.423 181 P HA -0.141 nan 4.420 nan 0.000 0.220 181 P C 0.615 177.941 177.300 0.043 0.000 1.148 181 P CA 1.185 64.296 63.100 0.018 0.000 0.803 181 P CB 0.048 31.759 31.700 0.018 0.000 0.782 182 L N -1.356 119.919 121.223 0.086 0.000 2.592 182 L HA 0.150 4.490 4.340 0.001 0.000 0.227 182 L C 0.460 177.377 176.870 0.078 0.000 1.127 182 L CA 0.111 55.019 54.840 0.114 0.000 0.884 182 L CB -0.654 41.543 42.059 0.230 0.000 1.065 182 L HN -0.055 nan 8.230 nan 0.000 0.457 183 K N 0.883 121.304 120.400 0.035 0.000 3.096 183 K HA -0.168 4.152 4.320 0.001 0.000 0.266 183 K C -0.236 176.350 176.600 -0.022 0.000 1.043 183 K CA 0.365 56.649 56.287 -0.005 0.000 0.758 183 K CB -1.775 30.726 32.500 0.002 0.000 1.260 183 K HN 0.334 nan 8.250 nan 0.000 0.481 184 L N 1.352 122.548 121.223 -0.044 0.000 2.399 184 L HA 0.100 4.441 4.340 0.001 0.000 0.257 184 L C 1.075 177.758 176.870 -0.312 0.000 1.236 184 L CA -0.496 54.257 54.840 -0.144 0.000 1.144 184 L CB -0.000 41.942 42.059 -0.194 0.000 1.379 184 L HN 0.149 nan 8.230 nan 0.000 0.414 185 N N -0.040 118.508 118.700 -0.254 0.000 2.457 185 N HA -0.064 4.677 4.740 0.001 0.000 0.180 185 N C 0.800 175.913 175.510 -0.662 0.000 1.050 185 N CA 0.927 53.722 53.050 -0.425 0.000 0.906 185 N CB 0.136 38.410 38.487 -0.354 0.000 0.968 185 N HN 0.481 nan 8.380 nan 0.000 0.445 186 H N -0.819 118.101 119.070 -0.249 0.000 2.528 186 H HA 0.310 4.866 4.556 0.001 0.000 0.256 186 H C -0.348 174.794 175.328 -0.310 0.000 1.204 186 H CA -0.043 55.927 56.048 -0.130 0.000 0.955 186 H CB 0.144 29.900 29.762 -0.010 0.000 1.817 186 H HN -0.125 nan 8.280 nan 0.000 0.579 187 T N 0.954 115.058 114.554 -0.749 0.000 2.812 187 T HA 0.305 4.656 4.350 0.001 0.000 0.282 187 T C -0.741 173.202 174.700 -1.262 0.000 0.990 187 T CA -0.508 61.017 62.100 -0.957 0.000 0.960 187 T CB 1.306 69.383 68.868 -1.317 0.000 0.948 187 T HN 0.266 nan 8.240 nan 0.000 0.438 188 W N 1.955 122.936 121.300 -0.531 0.000 3.022 188 W HA 0.557 5.218 4.660 0.001 0.000 0.335 188 W C 0.612 177.002 176.519 -0.215 0.000 1.133 188 W CA -0.836 56.334 57.345 -0.291 0.000 1.219 188 W CB 1.099 30.394 29.460 -0.274 0.000 1.409 188 W HN 0.508 nan 8.180 nan 0.000 0.507 189 I N 1.624 122.302 120.570 0.180 0.000 2.400 189 I HA -0.056 4.114 4.170 0.001 0.000 0.248 189 I C 0.365 176.500 176.117 0.029 0.000 1.109 189 I CA 0.914 62.260 61.300 0.076 0.000 1.425 189 I CB -0.026 38.027 38.000 0.088 0.000 1.094 189 I HN 0.281 nan 8.210 nan 0.000 0.425 190 N N 1.041 119.790 118.700 0.082 0.000 2.442 190 N HA 0.254 4.995 4.740 0.001 0.000 0.274 190 N C -0.932 174.472 175.510 -0.177 0.000 1.002 190 N CA -0.253 52.772 53.050 -0.043 0.000 0.910 190 N CB 2.619 41.087 38.487 -0.032 0.000 1.244 190 N HN -0.216 nan 8.380 nan 0.000 0.492 191 V N 4.744 124.455 119.914 -0.338 0.000 2.446 191 V HA 0.144 4.265 4.120 0.001 0.000 0.276 191 V C -1.516 174.226 176.094 -0.586 0.000 1.030 191 V CA -0.868 61.074 62.300 -0.596 0.000 1.033 191 V CB 0.307 31.741 31.823 -0.648 0.000 0.993 191 V HN 0.511 nan 8.190 nan 0.000 0.477 192 P HA 0.290 nan 4.420 nan 0.000 0.276 192 P C -2.311 174.756 177.300 -0.387 0.000 1.244 192 P CA -1.924 60.811 63.100 -0.609 0.000 0.801 192 P CB 0.550 31.763 31.700 -0.811 0.000 1.006 193 P HA -0.221 nan 4.420 nan 0.000 0.216 193 P C 1.455 178.674 177.300 -0.135 0.000 1.154 193 P CA 2.369 65.378 63.100 -0.151 0.000 0.865 193 P CB -0.477 31.158 31.700 -0.108 0.000 0.789 194 A N -0.442 122.287 122.820 -0.151 0.000 2.070 194 A HA -0.190 4.131 4.320 0.001 0.000 0.220 194 A C 2.023 179.550 177.584 -0.095 0.000 1.159 194 A CA 1.481 53.458 52.037 -0.101 0.000 0.656 194 A CB -0.753 18.199 19.000 -0.081 0.000 0.800 194 A HN 0.126 nan 8.150 nan 0.000 0.453 195 E N -0.594 119.501 120.200 -0.174 0.000 2.452 195 E HA -0.010 4.341 4.350 0.001 0.000 0.197 195 E C 1.437 177.975 176.600 -0.104 0.000 1.022 195 E CA 0.150 56.464 56.400 -0.143 0.000 0.890 195 E CB -0.049 29.491 29.700 -0.266 0.000 0.918 195 E HN 0.744 nan 8.360 nan 0.000 0.496 196 E N 1.345 121.486 120.200 -0.098 0.000 2.130 196 E HA -0.236 4.114 4.350 0.001 0.000 0.196 196 E C 1.944 178.553 176.600 0.015 0.000 0.998 196 E CA 1.576 57.961 56.400 -0.025 0.000 0.806 196 E CB -0.109 29.576 29.700 -0.025 0.000 0.738 196 E HN 0.247 nan 8.360 nan 0.000 0.459 197 K N 0.247 120.653 120.400 0.009 0.000 2.280 197 K HA -0.077 4.244 4.320 0.001 0.000 0.202 197 K C 1.371 177.992 176.600 0.035 0.000 1.047 197 K CA 1.278 57.583 56.287 0.029 0.000 0.942 197 K CB 0.080 32.593 32.500 0.023 0.000 0.739 197 K HN -0.017 nan 8.250 nan 0.000 0.457 198 N N -0.208 118.507 118.700 0.025 0.000 2.299 198 N HA -0.057 4.683 4.740 0.001 0.000 0.187 198 N C -0.641 174.895 175.510 0.044 0.000 1.099 198 N CA 0.086 53.150 53.050 0.024 0.000 0.867 198 N CB 0.157 38.648 38.487 0.006 0.000 0.974 198 N HN 0.171 nan 8.380 nan 0.000 0.477 199 Y N 3.103 123.319 120.300 -0.141 0.000 2.584 199 Y HA 0.359 4.910 4.550 0.001 0.000 0.351 199 Y C 0.239 176.038 175.900 -0.167 0.000 1.030 199 Y CA -1.699 56.273 58.100 -0.213 0.000 1.332 199 Y CB -0.619 37.643 38.460 -0.330 0.000 1.148 199 Y HN -0.045 nan 8.280 nan 0.000 0.528 200 A N 6.159 129.021 122.820 0.070 0.000 2.483 200 A HA 0.123 4.443 4.320 0.001 0.000 0.238 200 A C -0.573 177.047 177.584 0.059 0.000 1.070 200 A CA -0.317 51.745 52.037 0.041 0.000 0.770 200 A CB 0.079 19.040 19.000 -0.065 0.000 1.008 200 A HN 0.867 nan 8.150 nan 0.000 0.497 201 W N 0.829 122.130 121.300 0.001 0.000 2.261 201 W HA 0.479 5.139 4.660 0.001 0.000 0.323 201 W C 0.939 177.144 176.519 -0.524 0.000 1.243 201 W CA 0.560 57.692 57.345 -0.355 0.000 1.210 201 W CB 1.029 30.131 29.460 -0.597 0.000 1.149 201 W HN 0.943 nan 8.180 nan 0.000 0.562 202 G N 1.350 109.924 108.800 -0.377 0.000 2.537 202 G HA2 0.467 4.427 3.960 0.001 0.000 0.273 202 G HA3 0.467 4.427 3.960 0.001 0.000 0.273 202 G C -2.101 172.386 174.900 -0.688 0.000 1.189 202 G CA -0.458 44.163 45.100 -0.798 0.000 0.881 202 G HN 0.428 nan 8.290 nan 0.000 0.535 203 Y N -0.329 119.884 120.300 -0.146 0.000 2.329 203 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 203 Y C 0.357 176.248 175.900 -0.014 0.000 0.992 203 Y CA -0.789 57.281 58.100 -0.050 0.000 1.151 203 Y CB 2.070 40.508 38.460 -0.037 0.000 1.150 203 Y HN 0.504 nan 8.280 nan 0.000 0.450 204 R N 2.676 123.241 120.500 0.108 0.000 2.532 204 R HA 0.325 4.666 4.340 0.001 0.000 0.297 204 R C -0.520 175.824 176.300 0.072 0.000 0.984 204 R CA -0.379 55.771 56.100 0.084 0.000 0.884 204 R CB 0.932 31.269 30.300 0.061 0.000 1.182 204 R HN 0.900 nan 8.270 nan 0.000 0.442 205 E N 2.539 122.778 120.200 0.065 0.000 2.440 205 E HA -0.261 4.090 4.350 0.001 0.000 0.246 205 E C 0.441 177.070 176.600 0.047 0.000 1.165 205 E CA 0.860 57.287 56.400 0.045 0.000 0.726 205 E CB -1.097 28.621 29.700 0.031 0.000 1.271 205 E HN 1.177 nan 8.360 nan 0.000 0.397 206 G N -0.182 108.662 108.800 0.074 0.000 2.168 206 G HA2 -0.341 3.619 3.960 0.001 0.000 0.263 206 G HA3 -0.341 3.619 3.960 0.001 0.000 0.263 206 G C 0.067 175.034 174.900 0.112 0.000 0.977 206 G CA 0.883 46.029 45.100 0.076 0.000 0.659 206 G HN 0.138 nan 8.290 nan 0.000 0.533 207 K N 0.437 120.898 120.400 0.101 0.000 2.206 207 K HA 0.716 5.036 4.320 0.001 0.000 0.264 207 K C 0.369 176.941 176.600 -0.046 0.000 0.967 207 K CA -0.042 56.260 56.287 0.024 0.000 0.844 207 K CB 1.875 34.363 32.500 -0.020 0.000 1.099 207 K HN 0.627 nan 8.250 nan 0.000 0.441 208 A N 2.589 125.279 122.820 -0.217 0.000 2.491 208 A HA 0.366 4.686 4.320 0.001 0.000 0.261 208 A C 0.261 177.643 177.584 -0.337 0.000 1.101 208 A CA -0.343 51.337 52.037 -0.594 0.000 0.772 208 A CB -0.257 18.217 19.000 -0.877 0.000 1.043 208 A HN 0.526 nan 8.150 nan 0.000 0.501 209 V N 1.163 120.989 119.914 -0.147 0.000 2.925 209 V HA 0.694 4.814 4.120 0.001 0.000 0.311 209 V C -0.664 175.518 176.094 0.147 0.000 1.104 209 V CA -0.852 61.489 62.300 0.068 0.000 0.954 209 V CB 1.257 33.112 31.823 0.053 0.000 1.022 209 V HN 0.947 nan 8.190 nan 0.000 0.427 210 H N 0.798 120.006 119.070 0.231 0.000 2.670 210 H HA 0.686 5.242 4.556 0.001 0.000 0.361 210 H C -0.389 175.033 175.328 0.156 0.000 1.169 210 H CA -0.970 55.140 56.048 0.103 0.000 1.198 210 H CB 2.270 31.937 29.762 -0.157 0.000 1.700 210 H HN 0.787 nan 8.280 nan 0.000 0.542 211 V N 2.201 122.309 119.914 0.324 0.000 2.673 211 V HA -0.021 4.100 4.120 0.001 0.000 0.303 211 V C -0.053 176.165 176.094 0.206 0.000 1.046 211 V CA 0.410 62.856 62.300 0.244 0.000 1.126 211 V CB 0.797 32.774 31.823 0.256 0.000 0.934 211 V HN 0.746 nan 8.190 nan 0.000 0.487 212 S N 7.111 122.915 115.700 0.173 0.000 2.601 212 S HA 0.462 4.933 4.470 0.001 0.000 0.271 212 S C -2.277 172.413 174.600 0.150 0.000 1.305 212 S CA -0.666 57.618 58.200 0.141 0.000 1.022 212 S CB 1.100 64.364 63.200 0.107 0.000 0.940 212 S HN 0.827 nan 8.310 nan 0.000 0.525 213 P HA 0.397 nan 4.420 nan 0.000 0.268 213 P C -0.269 177.085 177.300 0.089 0.000 1.205 213 P CA -0.045 63.102 63.100 0.079 0.000 0.771 213 P CB 0.421 32.147 31.700 0.043 0.000 0.858 214 G N 0.395 109.243 108.800 0.080 0.000 2.692 214 G HA2 0.568 4.529 3.960 0.001 0.000 0.291 214 G HA3 0.568 4.529 3.960 0.001 0.000 0.291 214 G C -1.351 173.552 174.900 0.005 0.000 1.423 214 G CA -0.618 44.532 45.100 0.083 0.000 0.843 214 G HN 0.538 nan 8.290 nan 0.000 0.486 215 A N 0.339 123.151 122.820 -0.013 0.000 2.520 215 A HA 0.516 4.837 4.320 0.001 0.000 0.245 215 A C 1.360 178.899 177.584 -0.075 0.000 1.072 215 A CA 0.458 52.465 52.037 -0.050 0.000 0.761 215 A CB -0.468 18.496 19.000 -0.060 0.000 1.004 215 A HN 1.718 nan 8.150 nan 0.000 0.499 216 L N 0.542 121.685 121.223 -0.132 0.000 4.001 216 L HA -0.326 4.015 4.340 0.001 0.000 0.413 216 L C 1.209 177.867 176.870 -0.354 0.000 1.185 216 L CA 0.643 55.355 54.840 -0.213 0.000 0.963 216 L CB -1.826 40.162 42.059 -0.118 0.000 1.976 216 L HN 1.000 nan 8.230 nan 0.000 0.939 217 D N 0.329 120.475 120.400 -0.423 0.000 2.097 217 D HA -0.161 4.480 4.640 0.001 0.000 0.195 217 D C 1.974 177.842 176.300 -0.719 0.000 0.989 217 D CA 1.501 54.966 54.000 -0.893 0.000 0.827 217 D CB -0.131 40.322 40.800 -0.578 0.000 0.966 217 D HN 0.450 nan 8.370 nan 0.000 0.456 218 A N 0.772 123.354 122.820 -0.397 0.000 1.908 218 A HA -0.236 4.084 4.320 0.001 0.000 0.218 218 A C 2.129 179.555 177.584 -0.263 0.000 1.181 218 A CA 2.050 53.955 52.037 -0.220 0.000 0.627 218 A CB -0.710 18.256 19.000 -0.058 0.000 0.818 218 A HN 0.232 nan 8.150 nan 0.000 0.445 219 E N -0.519 119.323 120.200 -0.596 0.000 2.152 219 E HA 0.130 4.480 4.350 0.001 0.000 0.192 219 E C 1.995 178.459 176.600 -0.228 0.000 0.983 219 E CA 1.237 57.217 56.400 -0.701 0.000 0.818 219 E CB -0.220 28.971 29.700 -0.849 0.000 0.758 219 E HN 0.599 nan 8.360 nan 0.000 0.467 220 A N -0.445 122.244 122.820 -0.218 0.000 2.035 220 A HA 0.099 4.419 4.320 0.001 0.000 0.208 220 A C 0.816 178.492 177.584 0.153 0.000 1.206 220 A CA 0.622 52.660 52.037 0.003 0.000 0.773 220 A CB 0.027 19.089 19.000 0.103 0.000 0.878 220 A HN 0.410 nan 8.150 nan 0.000 0.469 221 Y N -4.359 115.970 120.300 0.048 0.000 2.998 221 Y HA 0.463 5.013 4.550 0.000 0.000 0.264 221 Y C 0.807 176.737 175.900 0.049 0.000 1.092 221 Y CA -0.400 57.743 58.100 0.071 0.000 1.247 221 Y CB -0.391 38.117 38.460 0.081 0.000 1.283 221 Y HN -0.005 nan 8.280 nan 0.000 0.605 222 G N 0.742 109.494 108.800 -0.079 0.000 3.233 222 G HA2 0.376 4.337 3.960 0.001 0.000 0.234 222 G HA3 0.376 4.337 3.960 0.001 0.000 0.234 222 G C -0.306 174.570 174.900 -0.040 0.000 1.137 222 G CA 0.070 45.123 45.100 -0.078 0.000 0.763 222 G HN 0.111 nan 8.290 nan 0.000 0.549 223 V N 0.662 120.557 119.914 -0.033 0.000 2.546 223 V HA 0.422 4.543 4.120 0.001 0.000 0.284 223 V C -0.318 175.682 176.094 -0.156 0.000 1.050 223 V CA -0.495 61.727 62.300 -0.129 0.000 0.981 223 V CB 1.433 33.099 31.823 -0.263 0.000 0.990 223 V HN 0.140 nan 8.190 nan 0.000 0.474 224 K N 2.503 122.769 120.400 -0.224 0.000 2.270 224 K HA 0.793 5.113 4.320 0.001 0.000 0.255 224 K C -0.529 175.936 176.600 -0.224 0.000 0.936 224 K CA -0.192 55.950 56.287 -0.243 0.000 0.809 224 K CB 2.011 34.259 32.500 -0.421 0.000 1.131 224 K HN 0.691 nan 8.250 nan 0.000 0.427 225 S N 0.187 115.820 115.700 -0.112 0.000 2.596 225 S HA 0.591 5.061 4.470 0.001 0.000 0.270 225 S C -1.153 173.503 174.600 0.095 0.000 1.155 225 S CA -0.740 57.411 58.200 -0.082 0.000 0.827 225 S CB 1.027 64.143 63.200 -0.139 0.000 1.130 225 S HN 0.686 nan 8.310 nan 0.000 0.467 226 T N 0.331 114.938 114.554 0.089 0.000 2.927 226 T HA 0.497 4.848 4.350 0.001 0.000 0.281 226 T C 1.326 176.123 174.700 0.161 0.000 0.998 226 T CA -0.517 61.675 62.100 0.154 0.000 1.019 226 T CB 0.751 69.649 68.868 0.050 0.000 1.061 226 T HN 0.451 nan 8.240 nan 0.000 0.518 227 I N 0.810 121.485 120.570 0.176 0.000 2.361 227 I HA -0.071 4.100 4.170 0.001 0.000 0.251 227 I C 2.371 178.603 176.117 0.191 0.000 1.133 227 I CA 1.569 62.979 61.300 0.183 0.000 1.413 227 I CB -0.515 37.607 38.000 0.203 0.000 1.073 227 I HN 0.845 nan 8.210 nan 0.000 0.424 228 E N -0.053 120.147 120.200 -0.000 0.000 2.047 228 E HA -0.221 4.129 4.350 0.001 0.000 0.191 228 E C 1.715 178.394 176.600 0.131 0.000 0.987 228 E CA 1.447 57.841 56.400 -0.011 0.000 0.799 228 E CB -0.155 29.420 29.700 -0.208 0.000 0.752 228 E HN 0.480 nan 8.360 nan 0.000 0.449 229 D N 0.026 120.483 120.400 0.096 0.000 2.144 229 D HA -0.112 4.529 4.640 0.001 0.000 0.200 229 D C 1.786 178.207 176.300 0.201 0.000 0.978 229 D CA 0.902 54.965 54.000 0.105 0.000 0.833 229 D CB 0.016 40.816 40.800 0.000 0.000 0.961 229 D HN 0.084 nan 8.370 nan 0.000 0.470 230 M N 0.227 119.962 119.600 0.226 0.000 2.254 230 M HA 0.051 4.531 4.480 0.001 0.000 0.265 230 M C 2.204 178.689 176.300 0.308 0.000 1.066 230 M CA 0.550 56.042 55.300 0.320 0.000 1.123 230 M CB -1.004 31.766 32.600 0.282 0.000 1.388 230 M HN -0.029 nan 8.290 nan 0.000 0.425 231 A N 0.065 123.043 122.820 0.264 0.000 1.902 231 A HA -0.194 4.127 4.320 0.001 0.000 0.217 231 A C 2.399 180.057 177.584 0.123 0.000 1.181 231 A CA 1.850 54.000 52.037 0.188 0.000 0.623 231 A CB -0.700 18.448 19.000 0.247 0.000 0.818 231 A HN 0.441 nan 8.150 nan 0.000 0.443 232 R N -1.428 119.172 120.500 0.167 0.000 2.096 232 R HA -0.165 4.175 4.340 0.001 0.000 0.235 232 R C 2.151 178.551 176.300 0.168 0.000 1.127 232 R CA 1.463 57.641 56.100 0.130 0.000 0.968 232 R CB -0.352 30.033 30.300 0.142 0.000 0.861 232 R HN 0.849 nan 8.270 nan 0.000 0.440 233 W N 0.425 121.748 121.300 0.039 0.000 2.338 233 W HA -0.214 4.448 4.660 0.004 0.000 0.304 233 W C 1.406 177.866 176.519 -0.099 0.000 1.212 233 W CA 1.231 58.591 57.345 0.025 0.000 1.264 233 W CB -0.063 29.460 29.460 0.105 0.000 1.142 233 W HN -0.042 nan 8.180 nan 0.000 0.512 234 V N 1.327 121.153 119.914 -0.146 0.000 2.295 234 V HA -0.346 3.775 4.120 0.001 0.000 0.246 234 V C 2.404 178.155 176.094 -0.572 0.000 1.049 234 V CA 2.304 64.307 62.300 -0.494 0.000 1.024 234 V CB -1.118 30.553 31.823 -0.253 0.000 0.648 234 V HN 0.231 nan 8.190 nan 0.000 0.447 235 Q N -0.102 119.516 119.800 -0.303 0.000 2.077 235 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 235 Q C 2.488 178.305 176.000 -0.306 0.000 0.989 235 Q CA 2.142 57.787 55.803 -0.264 0.000 0.853 235 Q CB -0.324 28.330 28.738 -0.140 0.000 0.907 235 Q HN 0.608 nan 8.270 nan 0.000 0.418 236 S N 0.800 116.331 115.700 -0.281 0.000 2.368 236 S HA -0.106 4.364 4.470 0.001 0.000 0.225 236 S C 1.526 175.870 174.600 -0.426 0.000 1.030 236 S CA 1.062 59.101 58.200 -0.268 0.000 0.999 236 S CB -0.213 62.896 63.200 -0.152 0.000 0.844 236 S HN 0.381 nan 8.310 nan 0.000 0.459 237 N N 1.000 119.271 118.700 -0.715 0.000 2.354 237 N HA 0.124 4.865 4.740 0.001 0.000 0.179 237 N C 1.597 176.649 175.510 -0.763 0.000 1.021 237 N CA 0.475 53.022 53.050 -0.838 0.000 0.887 237 N CB -0.126 37.611 38.487 -1.251 0.000 0.974 237 N HN 0.331 nan 8.380 nan 0.000 0.437 238 L N 0.499 121.259 121.223 -0.771 0.000 2.056 238 L HA -0.047 4.294 4.340 0.001 0.000 0.207 238 L C 0.504 177.212 176.870 -0.271 0.000 1.078 238 L CA 1.215 55.774 54.840 -0.469 0.000 0.749 238 L CB 0.099 41.913 42.059 -0.408 0.000 0.901 238 L HN -0.074 nan 8.230 nan 0.000 0.433 239 K N -0.729 119.518 120.400 -0.254 0.000 2.753 239 K HA 0.186 4.507 4.320 0.001 0.000 0.185 239 K C -1.893 174.617 176.600 -0.150 0.000 1.071 239 K CA -1.172 55.013 56.287 -0.170 0.000 0.999 239 K CB 1.366 33.781 32.500 -0.142 0.000 1.244 239 K HN -0.147 nan 8.250 nan 0.000 0.594 240 P HA -0.161 nan 4.420 nan 0.000 0.225 240 P C 0.945 178.201 177.300 -0.073 0.000 1.148 240 P CA 0.644 63.678 63.100 -0.110 0.000 0.779 240 P CB 0.313 31.955 31.700 -0.097 0.000 0.780 241 L N 0.252 121.433 121.223 -0.070 0.000 2.291 241 L HA -0.071 4.269 4.340 0.001 0.000 0.214 241 L C 1.359 178.200 176.870 -0.048 0.000 1.120 241 L CA 1.734 56.542 54.840 -0.053 0.000 0.799 241 L CB -1.545 40.483 42.059 -0.051 0.000 0.925 241 L HN -0.018 nan 8.230 nan 0.000 0.446 242 D N -0.385 119.981 120.400 -0.057 0.000 2.363 242 D HA 0.001 4.641 4.640 0.001 0.000 0.220 242 D C 0.821 177.098 176.300 -0.038 0.000 0.994 242 D CA 0.310 54.281 54.000 -0.049 0.000 0.890 242 D CB 0.300 41.065 40.800 -0.059 0.000 0.906 242 D HN 0.086 nan 8.370 nan 0.000 0.530 243 I N 1.757 122.305 120.570 -0.036 0.000 2.396 243 I HA 0.032 4.202 4.170 0.001 0.000 0.289 243 I C 1.289 177.396 176.117 -0.016 0.000 1.056 243 I CA -0.243 61.044 61.300 -0.021 0.000 1.365 243 I CB 0.734 38.724 38.000 -0.016 0.000 1.407 243 I HN -0.172 nan 8.210 nan 0.000 0.509 244 N N 4.250 122.943 118.700 -0.011 0.000 2.166 244 N HA -0.136 4.604 4.740 0.001 0.000 0.186 244 N C 0.245 175.750 175.510 -0.009 0.000 1.019 244 N CA 0.964 54.008 53.050 -0.011 0.000 0.856 244 N CB 0.044 38.525 38.487 -0.010 0.000 0.993 244 N HN 0.555 nan 8.380 nan 0.000 0.426 245 E N 0.962 121.159 120.200 -0.005 0.000 2.166 245 E HA 0.088 4.439 4.350 0.001 0.000 0.279 245 E C 0.738 177.336 176.600 -0.002 0.000 1.095 245 E CA -0.050 56.347 56.400 -0.004 0.000 0.888 245 E CB 0.929 30.629 29.700 -0.001 0.000 1.041 245 E HN 0.024 nan 8.360 nan 0.000 0.414 246 K N 0.977 121.374 120.400 -0.005 0.000 2.020 246 K HA -0.200 4.121 4.320 0.001 0.000 0.212 246 K C 2.012 178.613 176.600 0.002 0.000 1.050 246 K CA 2.155 58.440 56.287 -0.003 0.000 0.929 246 K CB -0.521 31.977 32.500 -0.004 0.000 0.714 246 K HN 0.662 nan 8.250 nan 0.000 0.443 247 T N -0.374 114.182 114.554 0.003 0.000 2.867 247 T HA -0.092 4.258 4.350 0.001 0.000 0.268 247 T C 1.769 176.480 174.700 0.019 0.000 1.057 247 T CA 0.927 63.032 62.100 0.009 0.000 1.136 247 T CB -0.292 68.577 68.868 0.002 0.000 0.874 247 T HN 0.036 nan 8.240 nan 0.000 0.466 248 L N 1.298 122.533 121.223 0.019 0.000 2.056 248 L HA 0.045 4.386 4.340 0.001 0.000 0.207 248 L C 2.822 179.712 176.870 0.034 0.000 1.078 248 L CA 1.810 56.672 54.840 0.037 0.000 0.749 248 L CB -1.138 40.945 42.059 0.041 0.000 0.901 248 L HN 0.401 nan 8.230 nan 0.000 0.433 249 Q N -0.818 118.990 119.800 0.014 0.000 2.045 249 Q HA -0.315 4.026 4.340 0.001 0.000 0.206 249 Q C 2.186 178.191 176.000 0.007 0.000 0.991 249 Q CA 2.497 58.300 55.803 -0.001 0.000 0.851 249 Q CB -0.160 28.572 28.738 -0.010 0.000 0.911 249 Q HN 0.649 nan 8.270 nan 0.000 0.418 250 Q N -0.626 119.183 119.800 0.015 0.000 2.084 250 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 250 Q C 2.050 178.080 176.000 0.050 0.000 0.978 250 Q CA 1.359 57.177 55.803 0.025 0.000 0.844 250 Q CB -0.352 28.400 28.738 0.023 0.000 0.898 250 Q HN 0.596 nan 8.270 nan 0.000 0.426 251 G N 0.804 109.641 108.800 0.061 0.000 2.440 251 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 251 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 251 G C 1.390 176.364 174.900 0.124 0.000 1.154 251 G CA 0.764 45.922 45.100 0.097 0.000 0.767 251 G HN 0.255 nan 8.290 nan 0.000 0.552 252 I N 0.213 120.837 120.570 0.091 0.000 2.226 252 I HA -0.212 3.959 4.170 0.001 0.000 0.245 252 I C 3.030 179.187 176.117 0.067 0.000 1.100 252 I CA 1.200 62.545 61.300 0.075 0.000 1.374 252 I CB -0.295 37.690 38.000 -0.024 0.000 1.057 252 I HN 0.247 nan 8.210 nan 0.000 0.413 253 Q N 0.514 120.336 119.800 0.036 0.000 2.124 253 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 253 Q C 2.356 178.392 176.000 0.061 0.000 0.977 253 Q CA 1.342 57.158 55.803 0.022 0.000 0.850 253 Q CB -0.132 28.606 28.738 0.000 0.000 0.901 253 Q HN 0.526 nan 8.270 nan 0.000 0.429 254 L N -0.012 121.274 121.223 0.105 0.000 2.093 254 L HA -0.120 4.220 4.340 0.001 0.000 0.208 254 L C 2.430 179.467 176.870 0.278 0.000 1.085 254 L CA 0.811 55.755 54.840 0.173 0.000 0.755 254 L CB -0.509 41.659 42.059 0.181 0.000 0.904 254 L HN 0.197 nan 8.230 nan 0.000 0.435 255 A N -0.752 122.228 122.820 0.267 0.000 2.067 255 A HA -0.174 4.146 4.320 0.001 0.000 0.219 255 A C 2.076 179.905 177.584 0.407 0.000 1.158 255 A CA 1.177 53.428 52.037 0.356 0.000 0.661 255 A CB -0.243 18.997 19.000 0.399 0.000 0.801 255 A HN 0.493 nan 8.150 nan 0.000 0.452 256 Q N -0.045 119.910 119.800 0.258 0.000 2.319 256 Q HA 0.183 4.524 4.340 0.001 0.000 0.202 256 Q C -0.121 175.921 176.000 0.069 0.000 0.896 256 Q CA -0.304 55.589 55.803 0.150 0.000 0.942 256 Q CB 0.415 29.153 28.738 0.000 0.000 1.083 256 Q HN 0.500 nan 8.270 nan 0.000 0.510 257 S N 0.998 116.729 115.700 0.051 0.000 2.585 257 S HA 0.230 4.700 4.470 0.001 0.000 0.273 257 S C 0.047 174.493 174.600 -0.257 0.000 1.339 257 S CA -0.202 57.883 58.200 -0.192 0.000 1.028 257 S CB 0.576 63.544 63.200 -0.387 0.000 0.906 257 S HN 0.227 nan 8.310 nan 0.000 0.528 258 R N 1.506 121.805 120.500 -0.336 0.000 2.204 258 R HA 0.261 4.601 4.340 0.001 0.000 0.341 258 R C -0.412 175.723 176.300 -0.274 0.000 1.035 258 R CA -0.154 55.853 56.100 -0.155 0.000 0.887 258 R CB 0.337 30.518 30.300 -0.199 0.000 1.114 258 R HN 0.684 nan 8.270 nan 0.000 0.473 259 Y N 0.536 120.844 120.300 0.013 0.000 2.441 259 Y HA 0.144 4.696 4.550 0.004 0.000 0.288 259 Y C 0.185 175.786 175.900 -0.498 0.000 1.118 259 Y CA 0.335 58.286 58.100 -0.248 0.000 1.215 259 Y CB 0.522 38.846 38.460 -0.227 0.000 1.118 259 Y HN 0.445 nan 8.280 nan 0.000 0.547 260 W N -0.173 121.294 121.300 0.278 0.000 3.033 260 W HA 0.564 5.224 4.660 -0.000 0.000 0.336 260 W C -0.855 175.777 176.519 0.188 0.000 1.173 260 W CA -0.967 56.497 57.345 0.199 0.000 1.185 260 W CB 1.164 30.723 29.460 0.164 0.000 1.425 260 W HN -0.456 nan 8.180 nan 0.000 0.536 261 Q N 1.599 121.603 119.800 0.340 0.000 2.353 261 Q HA 0.661 5.002 4.340 0.001 0.000 0.268 261 Q C -0.850 175.175 176.000 0.042 0.000 1.045 261 Q CA -0.536 55.300 55.803 0.055 0.000 0.811 261 Q CB 2.199 30.886 28.738 -0.084 0.000 1.305 261 Q HN 0.523 nan 8.270 nan 0.000 0.447 262 T N 0.552 115.080 114.554 -0.044 0.000 2.928 262 T HA 0.671 5.022 4.350 0.001 0.000 0.296 262 T C 0.600 175.248 174.700 -0.087 0.000 1.000 262 T CA 0.261 62.339 62.100 -0.037 0.000 0.989 262 T CB 1.410 70.275 68.868 -0.006 0.000 1.005 262 T HN 0.971 nan 8.240 nan 0.000 0.442 263 G N 4.592 113.343 108.800 -0.081 0.000 2.622 263 G HA2 -0.334 3.627 3.960 0.001 0.000 0.307 263 G HA3 -0.334 3.627 3.960 0.001 0.000 0.307 263 G C 0.331 175.147 174.900 -0.140 0.000 1.226 263 G CA 0.800 45.847 45.100 -0.087 0.000 0.997 263 G HN 1.275 nan 8.290 nan 0.000 0.551 264 D N -0.163 120.158 120.400 -0.131 0.000 2.388 264 D HA 0.338 4.978 4.640 0.001 0.000 0.221 264 D C 1.004 177.186 176.300 -0.197 0.000 1.133 264 D CA 0.075 53.980 54.000 -0.157 0.000 0.831 264 D CB 0.132 40.888 40.800 -0.072 0.000 0.962 264 D HN 0.467 nan 8.370 nan 0.000 0.502 265 M N 0.897 120.372 119.600 -0.207 0.000 2.472 265 M HA 0.392 4.872 4.480 0.001 0.000 0.331 265 M C -1.704 174.456 176.300 -0.234 0.000 1.170 265 M CA -0.577 54.673 55.300 -0.083 0.000 1.009 265 M CB 1.613 34.266 32.600 0.088 0.000 1.672 265 M HN -0.139 nan 8.290 nan 0.000 0.453 266 Y N 1.675 122.089 120.300 0.190 0.000 2.393 266 Y HA 0.380 4.926 4.550 -0.008 0.000 0.341 266 Y C -0.218 175.846 175.900 0.273 0.000 0.988 266 Y CA -0.720 57.505 58.100 0.207 0.000 1.078 266 Y CB 1.535 40.084 38.460 0.147 0.000 1.203 266 Y HN 0.557 nan 8.280 nan 0.000 0.453 267 Q N 2.047 122.127 119.800 0.468 0.000 2.296 267 Q HA 0.533 4.873 4.340 0.001 0.000 0.257 267 Q C 0.044 176.341 176.000 0.495 0.000 0.942 267 Q CA -0.162 55.916 55.803 0.459 0.000 0.939 267 Q CB 1.063 30.076 28.738 0.459 0.000 1.198 267 Q HN 0.897 nan 8.270 nan 0.000 0.429 268 G N 2.828 111.893 108.800 0.442 0.000 2.641 268 G HA2 0.484 4.445 3.960 0.001 0.000 0.239 268 G HA3 0.484 4.445 3.960 0.001 0.000 0.239 268 G C -0.910 174.163 174.900 0.287 0.000 1.402 268 G CA -0.830 44.556 45.100 0.476 0.000 1.046 268 G HN 0.604 nan 8.290 nan 0.000 0.565 269 L N 1.037 122.406 121.223 0.243 0.000 2.259 269 L HA 0.458 4.799 4.340 0.001 0.000 0.288 269 L C 1.401 178.332 176.870 0.102 0.000 1.051 269 L CA 0.390 55.253 54.840 0.038 0.000 0.824 269 L CB 0.533 42.599 42.059 0.011 0.000 1.206 269 L HN 1.029 nan 8.230 nan 0.000 0.429 270 G N 2.201 111.025 108.800 0.042 0.000 4.148 270 G HA2 -0.312 3.649 3.960 0.001 0.000 0.221 270 G HA3 -0.312 3.649 3.960 0.001 0.000 0.221 270 G C 0.025 174.978 174.900 0.087 0.000 1.373 270 G CA -0.092 45.025 45.100 0.028 0.000 0.940 270 G HN 0.533 nan 8.290 nan 0.000 0.610 271 W N 2.396 123.833 121.300 0.229 0.000 2.170 271 W HA 0.558 5.220 4.660 0.004 0.000 0.342 271 W C 0.848 177.519 176.519 0.254 0.000 1.294 271 W CA -0.141 57.337 57.345 0.221 0.000 1.246 271 W CB 0.375 29.939 29.460 0.174 0.000 1.156 271 W HN 0.353 nan 8.180 nan 0.000 0.572 272 E N 1.549 122.101 120.200 0.587 0.000 2.227 272 E HA 0.578 4.929 4.350 0.001 0.000 0.268 272 E C -0.834 176.075 176.600 0.514 0.000 0.907 272 E CA -1.137 55.576 56.400 0.521 0.000 0.786 272 E CB 1.669 31.666 29.700 0.496 0.000 1.191 272 E HN 0.171 nan 8.360 nan 0.000 0.411 273 M N 1.938 121.790 119.600 0.419 0.000 2.501 273 M HA 0.476 4.956 4.480 0.001 0.000 0.293 273 M C -1.557 174.973 176.300 0.384 0.000 1.192 273 M CA -0.397 55.090 55.300 0.311 0.000 0.886 273 M CB 1.709 34.424 32.600 0.192 0.000 1.710 273 M HN 0.291 nan 8.290 nan 0.000 0.457 274 L N 0.345 121.761 121.223 0.322 0.000 2.376 274 L HA 0.567 4.907 4.340 0.001 0.000 0.258 274 L C -0.761 176.285 176.870 0.294 0.000 1.013 274 L CA -0.721 54.317 54.840 0.330 0.000 0.822 274 L CB 1.718 43.883 42.059 0.177 0.000 1.388 274 L HN 0.543 nan 8.230 nan 0.000 0.413 275 D N 0.892 121.456 120.400 0.273 0.000 2.455 275 D HA -0.041 4.599 4.640 0.001 0.000 0.241 275 D C -0.852 175.595 176.300 0.245 0.000 1.138 275 D CA 0.252 54.377 54.000 0.207 0.000 0.877 275 D CB 1.016 41.908 40.800 0.153 0.000 1.187 275 D HN 0.360 nan 8.370 nan 0.000 0.451 276 W N 4.746 126.107 121.300 0.102 0.000 2.417 276 W HA 0.265 4.931 4.660 0.010 0.000 0.317 276 W C -2.274 174.299 176.519 0.092 0.000 1.121 276 W CA -1.819 55.603 57.345 0.129 0.000 1.208 276 W CB 1.065 30.618 29.460 0.154 0.000 1.253 276 W HN 0.233 nan 8.180 nan 0.000 0.533 277 P HA 0.129 nan 4.420 nan 0.000 0.275 277 P C -0.440 176.570 177.300 -0.484 0.000 1.228 277 P CA -0.013 62.361 63.100 -1.211 0.000 0.786 277 P CB 1.435 32.565 31.700 -0.950 0.000 0.927 278 V N -0.581 119.084 119.914 -0.414 0.000 2.837 278 V HA 0.439 4.560 4.120 0.001 0.000 0.310 278 V C 0.412 176.248 176.094 -0.430 0.000 1.059 278 V CA -1.080 61.047 62.300 -0.289 0.000 1.004 278 V CB 1.080 32.716 31.823 -0.311 0.000 1.045 278 V HN 0.549 nan 8.190 nan 0.000 0.465 279 N N 4.068 122.536 118.700 -0.387 0.000 2.401 279 N HA 0.302 5.043 4.740 0.001 0.000 0.255 279 N C -1.405 173.728 175.510 -0.629 0.000 1.110 279 N CA -2.173 50.620 53.050 -0.428 0.000 0.949 279 N CB 1.416 39.740 38.487 -0.273 0.000 1.110 279 N HN 0.483 nan 8.380 nan 0.000 0.490 280 P HA -0.122 nan 4.420 nan 0.000 0.216 280 P C 0.485 177.408 177.300 -0.628 0.000 1.150 280 P CA 1.058 63.445 63.100 -1.189 0.000 0.837 280 P CB 0.477 31.184 31.700 -1.654 0.000 0.786 281 D N -0.405 119.735 120.400 -0.432 0.000 2.133 281 D HA -0.140 4.500 4.640 0.001 0.000 0.195 281 D C 2.184 178.347 176.300 -0.229 0.000 0.997 281 D CA 1.358 55.197 54.000 -0.268 0.000 0.840 281 D CB -0.784 39.897 40.800 -0.199 0.000 0.947 281 D HN 0.148 nan 8.370 nan 0.000 0.452 282 S N 0.146 115.696 115.700 -0.250 0.000 2.368 282 S HA -0.128 4.342 4.470 0.001 0.000 0.225 282 S C 2.165 176.672 174.600 -0.155 0.000 1.030 282 S CA 1.254 59.344 58.200 -0.183 0.000 0.999 282 S CB -0.234 62.857 63.200 -0.182 0.000 0.844 282 S HN 0.408 nan 8.310 nan 0.000 0.459 283 I N -1.111 119.319 120.570 -0.233 0.000 2.406 283 I HA 0.061 4.231 4.170 0.001 0.000 0.249 283 I C 2.114 178.189 176.117 -0.070 0.000 1.122 283 I CA 0.930 62.153 61.300 -0.129 0.000 1.431 283 I CB -0.550 37.278 38.000 -0.288 0.000 1.087 283 I HN 0.211 nan 8.210 nan 0.000 0.424 284 I N 2.292 122.766 120.570 -0.160 0.000 2.133 284 I HA -0.248 3.922 4.170 0.001 0.000 0.238 284 I C 2.268 178.333 176.117 -0.087 0.000 1.074 284 I CA 2.153 63.383 61.300 -0.117 0.000 1.342 284 I CB -0.766 37.148 38.000 -0.143 0.000 1.053 284 I HN 0.286 nan 8.210 nan 0.000 0.404 285 N N 0.590 119.232 118.700 -0.097 0.000 2.188 285 N HA -0.116 4.625 4.740 0.001 0.000 0.184 285 N C 1.938 177.414 175.510 -0.057 0.000 1.018 285 N CA 1.039 54.045 53.050 -0.073 0.000 0.858 285 N CB -0.306 38.134 38.487 -0.078 0.000 0.989 285 N HN 0.402 nan 8.380 nan 0.000 0.426 286 G N 0.503 109.274 108.800 -0.049 0.000 2.471 286 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 286 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 286 G C 1.580 176.471 174.900 -0.015 0.000 1.125 286 G CA 0.938 46.023 45.100 -0.023 0.000 0.775 286 G HN 0.418 nan 8.290 nan 0.000 0.548 287 S N -0.218 115.472 115.700 -0.017 0.000 2.489 287 S HA -0.012 4.458 4.470 0.001 0.000 0.228 287 S C 0.871 175.426 174.600 -0.075 0.000 0.995 287 S CA 0.148 58.324 58.200 -0.040 0.000 0.934 287 S CB -0.083 63.089 63.200 -0.047 0.000 0.771 287 S HN 0.289 nan 8.310 nan 0.000 0.522 288 D N 2.017 122.378 120.400 -0.064 0.000 2.493 288 D HA 0.043 4.684 4.640 0.001 0.000 0.240 288 D C 0.504 176.763 176.300 -0.068 0.000 1.142 288 D CA 0.098 54.061 54.000 -0.062 0.000 0.872 288 D CB 0.498 41.269 40.800 -0.048 0.000 1.173 288 D HN 0.084 nan 8.370 nan 0.000 0.467 289 N N 3.419 122.077 118.700 -0.071 0.000 2.205 289 N HA -0.153 4.587 4.740 0.001 0.000 0.186 289 N C 1.416 176.895 175.510 -0.052 0.000 1.015 289 N CA 0.760 53.764 53.050 -0.076 0.000 0.862 289 N CB 0.013 38.462 38.487 -0.064 0.000 0.986 289 N HN 0.517 nan 8.380 nan 0.000 0.429 290 K N 0.068 120.446 120.400 -0.036 0.000 2.113 290 K HA -0.092 4.229 4.320 0.001 0.000 0.208 290 K C 1.546 178.131 176.600 -0.024 0.000 1.047 290 K CA 0.817 57.091 56.287 -0.023 0.000 0.928 290 K CB 0.093 32.582 32.500 -0.018 0.000 0.716 290 K HN 0.175 nan 8.250 nan 0.000 0.446 291 I N -0.072 120.476 120.570 -0.036 0.000 2.512 291 I HA -0.051 4.119 4.170 0.001 0.000 0.247 291 I C 2.395 178.484 176.117 -0.046 0.000 1.094 291 I CA 0.796 62.075 61.300 -0.036 0.000 1.427 291 I CB -1.346 36.632 38.000 -0.037 0.000 1.149 291 I HN -0.009 nan 8.210 nan 0.000 0.438 292 A N 0.960 123.736 122.820 -0.075 0.000 2.019 292 A HA -0.077 4.244 4.320 0.001 0.000 0.219 292 A C 2.147 179.644 177.584 -0.145 0.000 1.164 292 A CA 1.263 53.227 52.037 -0.123 0.000 0.644 292 A CB -0.626 18.261 19.000 -0.189 0.000 0.805 292 A HN 0.459 nan 8.150 nan 0.000 0.449 293 L N -1.277 119.890 121.223 -0.093 0.000 2.640 293 L HA 0.300 4.641 4.340 0.001 0.000 0.230 293 L C 1.081 177.967 176.870 0.026 0.000 1.123 293 L CA -0.088 54.734 54.840 -0.030 0.000 0.900 293 L CB -0.164 41.883 42.059 -0.019 0.000 1.146 293 L HN 0.331 nan 8.230 nan 0.000 0.484 294 A N 0.828 123.653 122.820 0.008 0.000 2.302 294 A HA 0.688 5.009 4.320 0.001 0.000 0.285 294 A C 0.482 178.072 177.584 0.010 0.000 1.105 294 A CA -0.206 51.846 52.037 0.025 0.000 0.816 294 A CB 0.507 19.511 19.000 0.008 0.000 1.067 294 A HN 0.191 nan 8.150 nan 0.000 0.489 295 A N 2.069 124.897 122.820 0.013 0.000 2.498 295 A HA 0.544 4.865 4.320 0.001 0.000 0.239 295 A C 0.353 177.847 177.584 -0.150 0.000 1.068 295 A CA 0.075 52.046 52.037 -0.109 0.000 0.766 295 A CB 0.069 18.945 19.000 -0.207 0.000 1.003 295 A HN 0.726 nan 8.150 nan 0.000 0.497 296 R N 2.016 122.398 120.500 -0.195 0.000 2.604 296 R HA 0.462 4.802 4.340 0.001 0.000 0.281 296 R C -3.177 173.000 176.300 -0.206 0.000 1.020 296 R CA -2.088 53.918 56.100 -0.156 0.000 0.899 296 R CB 1.942 32.193 30.300 -0.081 0.000 1.205 296 R HN 0.530 nan 8.270 nan 0.000 0.450 297 P HA 0.095 nan 4.420 nan 0.000 0.271 297 P C -0.168 177.080 177.300 -0.087 0.000 1.216 297 P CA -0.248 62.755 63.100 -0.163 0.000 0.776 297 P CB 0.853 32.485 31.700 -0.113 0.000 0.881 298 V N 0.268 120.141 119.914 -0.069 0.000 2.581 298 V HA 0.584 4.704 4.120 0.001 0.000 0.303 298 V C -0.141 176.073 176.094 0.200 0.000 1.041 298 V CA -1.021 61.316 62.300 0.062 0.000 0.907 298 V CB 2.023 33.828 31.823 -0.029 0.000 0.994 298 V HN 0.484 nan 8.190 nan 0.000 0.442 299 K N 3.372 123.933 120.400 0.269 0.000 2.307 299 K HA 0.751 5.072 4.320 0.001 0.000 0.263 299 K C 0.055 176.860 176.600 0.343 0.000 0.973 299 K CA -0.343 56.100 56.287 0.259 0.000 0.846 299 K CB 1.587 34.171 32.500 0.141 0.000 1.100 299 K HN 1.184 nan 8.250 nan 0.000 0.438 300 A N 5.239 128.239 122.820 0.300 0.000 2.511 300 A HA 0.197 4.517 4.320 0.001 0.000 0.242 300 A C 0.070 177.598 177.584 -0.094 0.000 1.069 300 A CA -0.180 51.798 52.037 -0.097 0.000 0.763 300 A CB -0.007 18.886 19.000 -0.178 0.000 1.001 300 A HN 0.662 nan 8.150 nan 0.000 0.498 301 I N 3.573 124.021 120.570 -0.204 0.000 2.291 301 I HA 0.236 4.407 4.170 0.001 0.000 0.290 301 I C 0.087 176.104 176.117 -0.166 0.000 1.050 301 I CA 0.274 61.506 61.300 -0.115 0.000 1.245 301 I CB 0.170 38.127 38.000 -0.072 0.000 1.405 301 I HN 0.606 nan 8.210 nan 0.000 0.478 302 T N 6.261 120.751 114.554 -0.105 0.000 2.842 302 T HA 0.578 4.928 4.350 0.001 0.000 0.308 302 T C -1.610 173.051 174.700 -0.065 0.000 1.041 302 T CA -1.161 60.883 62.100 -0.094 0.000 0.964 302 T CB 1.470 70.296 68.868 -0.070 0.000 0.972 302 T HN 0.388 nan 8.240 nan 0.000 0.460 303 P HA 0.509 nan 4.420 nan 0.000 0.279 303 P C -2.993 174.221 177.300 -0.144 0.000 1.276 303 P CA -2.000 61.043 63.100 -0.096 0.000 0.801 303 P CB -0.259 31.398 31.700 -0.071 0.000 1.127 304 P HA 0.072 nan 4.420 nan 0.000 0.266 304 P C -0.358 176.775 177.300 -0.279 0.000 1.195 304 P CA 0.356 63.255 63.100 -0.335 0.000 0.768 304 P CB -0.038 31.296 31.700 -0.609 0.000 0.838 305 T N 5.067 119.455 114.554 -0.276 0.000 2.794 305 T HA 0.261 4.612 4.350 0.001 0.000 0.296 305 T C -2.139 172.420 174.700 -0.235 0.000 0.949 305 T CA -1.123 60.844 62.100 -0.221 0.000 1.101 305 T CB -0.116 68.620 68.868 -0.221 0.000 0.905 305 T HN 0.272 nan 8.240 nan 0.000 0.516 306 P HA 0.157 nan 4.420 nan 0.000 0.268 306 P C -0.441 176.780 177.300 -0.131 0.000 1.208 306 P CA -0.423 62.593 63.100 -0.139 0.000 0.777 306 P CB 0.292 31.934 31.700 -0.096 0.000 0.875 307 A N 2.547 125.306 122.820 -0.102 0.000 2.581 307 A HA 0.021 4.342 4.320 0.001 0.000 0.257 307 A C 0.208 177.736 177.584 -0.093 0.000 1.022 307 A CA 0.297 52.281 52.037 -0.089 0.000 0.812 307 A CB -0.944 18.018 19.000 -0.063 0.000 0.918 307 A HN 0.366 nan 8.150 nan 0.000 0.516 308 V N 6.105 125.955 119.914 -0.107 0.000 2.432 308 V HA 0.119 4.239 4.120 0.001 0.000 0.271 308 V C 1.571 177.624 176.094 -0.068 0.000 1.046 308 V CA -0.268 61.978 62.300 -0.091 0.000 0.945 308 V CB 0.924 32.679 31.823 -0.113 0.000 0.992 308 V HN 1.046 nan 8.190 nan 0.000 0.471 309 R N 3.599 124.067 120.500 -0.053 0.000 2.092 309 R HA -0.006 4.335 4.340 0.001 0.000 0.231 309 R C 1.315 177.597 176.300 -0.031 0.000 1.119 309 R CA 1.239 57.309 56.100 -0.051 0.000 0.970 309 R CB -0.041 30.230 30.300 -0.047 0.000 0.864 309 R HN 0.736 nan 8.270 nan 0.000 0.440 310 A N 1.723 124.553 122.820 0.016 0.000 3.077 310 A HA 0.227 4.547 4.320 0.001 0.000 0.255 310 A C -0.501 177.179 177.584 0.160 0.000 1.728 310 A CA 0.118 52.220 52.037 0.108 0.000 1.383 310 A CB 0.021 19.105 19.000 0.140 0.000 1.097 310 A HN 0.020 nan 8.150 nan 0.000 0.634 311 S N 0.476 116.231 115.700 0.092 0.000 2.536 311 S HA 0.457 4.927 4.470 0.001 0.000 0.287 311 S C -0.909 173.752 174.600 0.102 0.000 1.101 311 S CA -0.575 57.691 58.200 0.110 0.000 0.950 311 S CB 1.115 64.298 63.200 -0.028 0.000 1.056 311 S HN 0.673 nan 8.310 nan 0.000 0.481 312 W N 4.573 125.900 121.300 0.045 0.000 2.358 312 W HA 0.522 5.180 4.660 -0.004 0.000 0.307 312 W C -1.724 174.653 176.519 -0.237 0.000 1.203 312 W CA -0.414 56.894 57.345 -0.061 0.000 1.279 312 W CB 0.507 30.039 29.460 0.120 0.000 1.264 312 W HN 0.332 nan 8.180 nan 0.000 0.474 313 V N 7.607 127.072 119.914 -0.749 0.000 2.448 313 V HA 0.410 4.531 4.120 0.001 0.000 0.295 313 V C -0.094 175.581 176.094 -0.699 0.000 1.025 313 V CA -0.463 61.371 62.300 -0.777 0.000 0.859 313 V CB 1.350 32.264 31.823 -1.515 0.000 0.988 313 V HN 0.661 nan 8.190 nan 0.000 0.431 314 H N 2.479 121.476 119.070 -0.123 0.000 2.990 314 H HA 0.917 5.476 4.556 0.005 0.000 0.336 314 H C -1.291 174.301 175.328 0.441 0.000 1.306 314 H CA -1.290 54.817 56.048 0.099 0.000 1.118 314 H CB 2.340 32.211 29.762 0.182 0.000 1.856 314 H HN 0.431 nan 8.280 nan 0.000 0.538 315 K N 1.263 121.801 120.400 0.230 0.000 2.575 315 K HA 0.244 4.565 4.320 0.001 0.000 0.255 315 K C -1.358 175.376 176.600 0.223 0.000 0.953 315 K CA -0.129 56.243 56.287 0.142 0.000 0.840 315 K CB 2.033 34.603 32.500 0.115 0.000 1.303 315 K HN 0.909 nan 8.250 nan 0.000 0.438 316 T N 0.047 114.740 114.554 0.232 0.000 2.922 316 T HA 0.840 5.191 4.350 0.001 0.000 0.285 316 T C 0.346 175.150 174.700 0.172 0.000 1.005 316 T CA -0.460 61.803 62.100 0.272 0.000 1.061 316 T CB 1.559 70.490 68.868 0.105 0.000 1.007 316 T HN 0.625 nan 8.240 nan 0.000 0.502 317 G N -0.360 108.545 108.800 0.175 0.000 2.746 317 G HA2 0.736 4.696 3.960 0.001 0.000 0.297 317 G HA3 0.736 4.696 3.960 0.001 0.000 0.297 317 G C -1.464 173.528 174.900 0.154 0.000 1.426 317 G CA -0.601 44.600 45.100 0.169 0.000 0.989 317 G HN 1.113 nan 8.290 nan 0.000 0.520 318 A N 0.610 123.517 122.820 0.145 0.000 2.587 318 A HA 0.986 5.307 4.320 0.001 0.000 0.293 318 A C 0.073 177.749 177.584 0.154 0.000 1.087 318 A CA 0.047 52.176 52.037 0.154 0.000 0.692 318 A CB 1.752 20.805 19.000 0.089 0.000 1.291 318 A HN 1.803 nan 8.150 nan 0.000 0.407 319 T N -2.220 112.461 114.554 0.212 0.000 2.807 319 T HA 0.618 4.968 4.350 0.001 0.000 0.277 319 T C 1.380 176.184 174.700 0.174 0.000 1.006 319 T CA 0.173 62.375 62.100 0.170 0.000 1.006 319 T CB 0.907 69.928 68.868 0.256 0.000 1.274 319 T HN 1.558 nan 8.240 nan 0.000 0.569 320 G N -0.167 108.718 108.800 0.142 0.000 2.503 320 G HA2 0.072 4.032 3.960 0.001 0.000 0.221 320 G HA3 0.072 4.032 3.960 0.001 0.000 0.221 320 G C 1.179 176.165 174.900 0.144 0.000 1.131 320 G CA 0.773 45.945 45.100 0.120 0.000 0.756 320 G HN 1.192 nan 8.290 nan 0.000 0.572 321 G N -1.534 107.396 108.800 0.217 0.000 3.228 321 G HA2 0.480 4.440 3.960 0.001 0.000 0.245 321 G HA3 0.480 4.440 3.960 0.001 0.000 0.245 321 G C -0.354 174.522 174.900 -0.039 0.000 1.051 321 G CA -0.475 44.675 45.100 0.084 0.000 0.809 321 G HN 0.206 nan 8.290 nan 0.000 0.531 322 F N -0.374 119.707 119.950 0.219 0.000 2.588 322 F HA 0.706 5.234 4.527 0.000 0.000 0.314 322 F C 0.326 176.262 175.800 0.226 0.000 1.069 322 F CA -1.037 57.130 58.000 0.278 0.000 0.931 322 F CB 2.561 41.750 39.000 0.315 0.000 1.260 322 F HN 0.007 nan 8.300 nan 0.000 0.465 323 G N 0.849 109.913 108.800 0.440 0.000 2.723 323 G HA2 0.583 4.543 3.960 0.001 0.000 0.295 323 G HA3 0.583 4.543 3.960 0.001 0.000 0.295 323 G C -1.638 173.422 174.900 0.267 0.000 1.464 323 G CA -0.575 44.668 45.100 0.237 0.000 1.012 323 G HN 0.564 nan 8.290 nan 0.000 0.522 324 S N 0.200 116.033 115.700 0.221 0.000 2.599 324 S HA 0.819 5.289 4.470 0.001 0.000 0.294 324 S C -1.693 173.096 174.600 0.315 0.000 1.094 324 S CA -0.645 57.710 58.200 0.258 0.000 0.931 324 S CB 2.064 65.414 63.200 0.250 0.000 1.093 324 S HN 0.699 nan 8.310 nan 0.000 0.488 325 Y N 0.849 121.257 120.300 0.180 0.000 2.521 325 Y HA 0.542 5.091 4.550 -0.001 0.000 0.332 325 Y C -1.712 174.345 175.900 0.261 0.000 1.121 325 Y CA -0.982 57.242 58.100 0.206 0.000 1.037 325 Y CB 1.142 39.723 38.460 0.202 0.000 1.330 325 Y HN 0.605 nan 8.280 nan 0.000 0.452 326 V N 1.761 121.503 119.914 -0.288 0.000 2.686 326 V HA 1.065 5.186 4.120 0.001 0.000 0.306 326 V C -0.965 174.906 176.094 -0.372 0.000 1.065 326 V CA -0.420 61.816 62.300 -0.107 0.000 0.894 326 V CB 1.010 33.020 31.823 0.312 0.000 1.004 326 V HN 1.344 nan 8.190 nan 0.000 0.424 327 A N 4.505 127.141 122.820 -0.307 0.000 2.549 327 A HA 1.057 5.378 4.320 0.001 0.000 0.297 327 A C -1.159 176.173 177.584 -0.420 0.000 1.061 327 A CA -0.581 51.139 52.037 -0.527 0.000 0.690 327 A CB 1.935 20.518 19.000 -0.696 0.000 1.287 327 A HN 2.157 nan 8.150 nan 0.000 0.402 328 F N -0.843 118.654 119.950 -0.755 0.000 2.693 328 F HA 0.828 5.357 4.527 0.003 0.000 0.309 328 F C -1.506 173.929 175.800 -0.609 0.000 1.129 328 F CA -1.246 56.388 58.000 -0.609 0.000 0.948 328 F CB 1.216 39.926 39.000 -0.484 0.000 1.315 328 F HN 0.311 nan 8.300 nan 0.000 0.447 329 I N 2.336 122.713 120.570 -0.322 0.000 2.466 329 I HA 0.334 4.504 4.170 0.001 0.000 0.279 329 I C -2.175 173.823 176.117 -0.199 0.000 1.033 329 I CA -1.834 59.245 61.300 -0.370 0.000 1.123 329 I CB 1.901 39.533 38.000 -0.613 0.000 1.237 329 I HN 0.372 nan 8.210 nan 0.000 0.460 330 P HA -0.208 nan 4.420 nan 0.000 0.216 330 P C 1.484 178.713 177.300 -0.118 0.000 1.153 330 P CA 1.148 64.203 63.100 -0.074 0.000 0.858 330 P CB 0.415 32.084 31.700 -0.053 0.000 0.789 331 E N 0.359 120.484 120.200 -0.125 0.000 2.086 331 E HA -0.227 4.123 4.350 0.001 0.000 0.200 331 E C 1.390 177.910 176.600 -0.133 0.000 1.012 331 E CA 1.692 58.027 56.400 -0.107 0.000 0.812 331 E CB -0.451 29.202 29.700 -0.079 0.000 0.743 331 E HN 0.081 nan 8.360 nan 0.000 0.453 332 K N 0.153 120.434 120.400 -0.198 0.000 2.404 332 K HA 0.036 4.357 4.320 0.001 0.000 0.194 332 K C -0.123 176.357 176.600 -0.200 0.000 1.023 332 K CA 0.243 56.410 56.287 -0.201 0.000 1.094 332 K CB 0.624 32.958 32.500 -0.276 0.000 0.841 332 K HN 0.132 nan 8.250 nan 0.000 0.523 333 E N 0.766 120.858 120.200 -0.180 0.000 2.440 333 E HA -0.229 4.122 4.350 0.001 0.000 0.246 333 E C -0.780 175.715 176.600 -0.175 0.000 1.165 333 E CA 0.506 56.801 56.400 -0.175 0.000 0.726 333 E CB -1.252 28.342 29.700 -0.178 0.000 1.271 333 E HN 0.123 nan 8.360 nan 0.000 0.397 334 L N -0.612 120.512 121.223 -0.165 0.000 2.362 334 L HA 0.797 5.138 4.340 0.001 0.000 0.271 334 L C 0.238 177.045 176.870 -0.105 0.000 1.002 334 L CA 0.353 55.121 54.840 -0.119 0.000 0.818 334 L CB 2.057 44.029 42.059 -0.145 0.000 1.298 334 L HN 0.070 nan 8.230 nan 0.000 0.420 335 G N 3.804 112.576 108.800 -0.048 0.000 2.623 335 G HA2 0.579 4.539 3.960 0.001 0.000 0.290 335 G HA3 0.579 4.539 3.960 0.001 0.000 0.290 335 G C -2.257 172.654 174.900 0.019 0.000 1.437 335 G CA -0.452 44.624 45.100 -0.039 0.000 0.798 335 G HN 0.765 nan 8.290 nan 0.000 0.488 336 I N 0.018 120.606 120.570 0.029 0.000 2.722 336 I HA 0.685 4.855 4.170 0.001 0.000 0.295 336 I C -1.247 174.945 176.117 0.124 0.000 1.161 336 I CA -1.016 60.348 61.300 0.107 0.000 1.032 336 I CB 2.318 40.411 38.000 0.156 0.000 1.244 336 I HN 0.373 nan 8.210 nan 0.000 0.421 337 V N 7.424 127.446 119.914 0.181 0.000 2.540 337 V HA 0.525 4.646 4.120 0.001 0.000 0.302 337 V C -0.440 175.800 176.094 0.244 0.000 1.035 337 V CA -0.447 61.977 62.300 0.207 0.000 0.873 337 V CB 1.781 33.735 31.823 0.220 0.000 0.992 337 V HN 0.652 nan 8.190 nan 0.000 0.428 338 M N 6.163 125.923 119.600 0.265 0.000 2.142 338 M HA 0.594 5.075 4.480 0.001 0.000 0.299 338 M C -1.324 175.102 176.300 0.211 0.000 0.960 338 M CA -0.137 55.328 55.300 0.276 0.000 0.920 338 M CB 1.810 34.627 32.600 0.360 0.000 1.541 338 M HN 0.390 nan 8.290 nan 0.000 0.429 339 L N 3.008 124.265 121.223 0.056 0.000 2.325 339 L HA 0.960 5.300 4.340 0.001 0.000 0.281 339 L C -0.416 176.311 176.870 -0.239 0.000 1.004 339 L CA -0.707 54.021 54.840 -0.188 0.000 0.823 339 L CB 1.713 43.386 42.059 -0.645 0.000 1.236 339 L HN 0.782 nan 8.230 nan 0.000 0.415 340 A N 2.017 124.932 122.820 0.159 0.000 2.414 340 A HA 0.572 4.892 4.320 0.001 0.000 0.306 340 A C -0.300 177.643 177.584 0.598 0.000 1.054 340 A CA -0.768 51.502 52.037 0.388 0.000 0.724 340 A CB 1.222 20.490 19.000 0.445 0.000 1.267 340 A HN 0.755 nan 8.150 nan 0.000 0.418 341 N N 1.283 120.299 118.700 0.525 0.000 2.597 341 N HA 0.151 4.892 4.740 0.001 0.000 0.269 341 N C -0.452 175.077 175.510 0.031 0.000 1.204 341 N CA -0.013 53.046 53.050 0.014 0.000 0.947 341 N CB 0.112 38.574 38.487 -0.042 0.000 1.258 341 N HN 0.578 nan 8.380 nan 0.000 0.508 342 K N 0.150 120.659 120.400 0.183 0.000 2.535 342 K HA 0.200 4.520 4.320 0.001 0.000 0.251 342 K C -1.386 175.399 176.600 0.310 0.000 0.942 342 K CA -0.672 55.738 56.287 0.206 0.000 0.798 342 K CB 1.110 33.728 32.500 0.197 0.000 1.267 342 K HN -0.040 nan 8.250 nan 0.000 0.434 343 N N 4.299 123.130 118.700 0.219 0.000 2.819 343 N HA 0.033 4.774 4.740 0.001 0.000 0.284 343 N C -1.223 174.384 175.510 0.161 0.000 1.196 343 N CA -0.069 53.083 53.050 0.170 0.000 1.114 343 N CB -0.348 38.215 38.487 0.127 0.000 1.437 343 N HN 0.427 nan 8.380 nan 0.000 0.518 344 Y N 0.758 121.105 120.300 0.078 0.000 2.354 344 Y HA 0.692 5.243 4.550 0.001 0.000 0.322 344 Y C -2.312 173.611 175.900 0.037 0.000 1.253 344 Y CA -3.103 55.026 58.100 0.049 0.000 1.272 344 Y CB -0.172 38.313 38.460 0.041 0.000 1.255 344 Y HN 0.224 nan 8.280 nan 0.000 0.500 345 P HA -0.044 nan 4.420 nan 0.000 0.260 345 P C 0.083 177.288 177.300 -0.159 0.000 1.172 345 P CA 0.394 63.466 63.100 -0.047 0.000 0.760 345 P CB 0.635 32.352 31.700 0.029 0.000 0.773 346 N N 5.058 123.656 118.700 -0.171 0.000 2.060 346 N HA -0.174 4.567 4.740 0.001 0.000 0.195 346 N C -0.865 174.545 175.510 -0.167 0.000 1.028 346 N CA 1.990 54.922 53.050 -0.197 0.000 0.861 346 N CB -1.875 36.523 38.487 -0.149 0.000 1.029 346 N HN 0.464 nan 8.380 nan 0.000 0.428 347 P HA -0.014 nan 4.420 nan 0.000 0.220 347 P C 1.034 178.314 177.300 -0.032 0.000 1.148 347 P CA 1.291 64.349 63.100 -0.070 0.000 0.803 347 P CB -0.058 31.614 31.700 -0.047 0.000 0.782 348 A N 0.358 123.187 122.820 0.016 0.000 1.898 348 A HA -0.208 4.113 4.320 0.001 0.000 0.216 348 A C 2.207 179.878 177.584 0.146 0.000 1.181 348 A CA 1.353 53.457 52.037 0.111 0.000 0.620 348 A CB -0.927 18.215 19.000 0.237 0.000 0.819 348 A HN 0.116 nan 8.150 nan 0.000 0.442 349 R N -0.501 120.038 120.500 0.064 0.000 2.073 349 R HA -0.075 4.266 4.340 0.001 0.000 0.234 349 R C 1.991 178.234 176.300 -0.095 0.000 1.134 349 R CA 1.540 57.655 56.100 0.026 0.000 0.952 349 R CB -0.837 29.344 30.300 -0.198 0.000 0.850 349 R HN 0.366 nan 8.270 nan 0.000 0.433 350 V N 1.896 121.645 119.914 -0.276 0.000 2.307 350 V HA -0.241 3.880 4.120 0.001 0.000 0.245 350 V C 2.199 178.368 176.094 0.125 0.000 1.045 350 V CA 1.943 64.132 62.300 -0.184 0.000 1.024 350 V CB -0.590 31.135 31.823 -0.163 0.000 0.651 350 V HN 0.326 nan 8.190 nan 0.000 0.449 351 D N 0.500 120.948 120.400 0.080 0.000 2.116 351 D HA -0.212 4.429 4.640 0.001 0.000 0.193 351 D C 2.186 178.624 176.300 0.229 0.000 0.998 351 D CA 1.965 56.050 54.000 0.141 0.000 0.836 351 D CB 0.043 40.890 40.800 0.077 0.000 0.951 351 D HN 0.393 nan 8.370 nan 0.000 0.449 352 A N 0.915 123.847 122.820 0.186 0.000 1.877 352 A HA -0.043 4.277 4.320 0.001 0.000 0.216 352 A C 2.441 180.179 177.584 0.256 0.000 1.186 352 A CA 2.627 54.772 52.037 0.180 0.000 0.620 352 A CB -0.896 18.188 19.000 0.141 0.000 0.822 352 A HN 0.335 nan 8.150 nan 0.000 0.443 353 A N -1.118 121.924 122.820 0.369 0.000 1.902 353 A HA -0.185 4.135 4.320 0.001 0.000 0.217 353 A C 2.118 180.046 177.584 0.573 0.000 1.181 353 A CA 1.465 53.805 52.037 0.505 0.000 0.623 353 A CB -0.919 18.556 19.000 0.792 0.000 0.818 353 A HN 0.908 nan 8.150 nan 0.000 0.443 354 W N 0.884 122.427 121.300 0.404 0.000 2.358 354 W HA -0.197 4.459 4.660 -0.008 0.000 0.303 354 W C 1.933 178.590 176.519 0.231 0.000 1.208 354 W CA 1.931 59.466 57.345 0.317 0.000 1.274 354 W CB -0.518 28.982 29.460 0.066 0.000 1.138 354 W HN 0.524 nan 8.180 nan 0.000 0.515 355 Q N 0.479 120.386 119.800 0.178 0.000 2.077 355 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 355 Q C 2.310 178.286 176.000 -0.039 0.000 0.989 355 Q CA 2.382 58.195 55.803 0.017 0.000 0.853 355 Q CB -0.488 28.311 28.738 0.102 0.000 0.907 355 Q HN 0.395 nan 8.270 nan 0.000 0.418 356 I N 0.470 121.070 120.570 0.049 0.000 2.163 356 I HA -0.283 3.888 4.170 0.001 0.000 0.240 356 I C 2.259 178.391 176.117 0.024 0.000 1.081 356 I CA 1.065 62.388 61.300 0.038 0.000 1.353 356 I CB -0.241 37.808 38.000 0.081 0.000 1.054 356 I HN 0.178 nan 8.210 nan 0.000 0.407 357 L N 0.297 121.567 121.223 0.078 0.000 2.093 357 L HA -0.200 4.140 4.340 0.001 0.000 0.208 357 L C 2.300 179.151 176.870 -0.031 0.000 1.085 357 L CA 1.383 56.264 54.840 0.068 0.000 0.755 357 L CB -0.842 41.326 42.059 0.181 0.000 0.904 357 L HN 0.342 nan 8.230 nan 0.000 0.435 358 N N 0.607 119.162 118.700 -0.242 0.000 2.223 358 N HA -0.156 4.585 4.740 0.001 0.000 0.185 358 N C 1.743 177.155 175.510 -0.164 0.000 1.016 358 N CA 1.422 54.241 53.050 -0.386 0.000 0.863 358 N CB 0.031 37.852 38.487 -1.110 0.000 0.983 358 N HN 0.278 nan 8.380 nan 0.000 0.429 359 A N -0.110 122.634 122.820 -0.126 0.000 1.969 359 A HA 0.036 4.356 4.320 0.001 0.000 0.218 359 A C 2.041 179.619 177.584 -0.011 0.000 1.169 359 A CA 0.863 52.865 52.037 -0.058 0.000 0.635 359 A CB -0.383 18.585 19.000 -0.053 0.000 0.810 359 A HN 0.360 nan 8.150 nan 0.000 0.445 360 L N -0.435 120.797 121.223 0.015 0.000 2.554 360 L HA 0.065 4.406 4.340 0.001 0.000 0.225 360 L C 1.255 178.225 176.870 0.165 0.000 1.104 360 L CA -0.148 54.749 54.840 0.094 0.000 0.866 360 L CB -0.297 41.831 42.059 0.115 0.000 1.047 360 L HN 0.581 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.854 119.800 0.090 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 361 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 361 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481