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 1chw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVSVSEIRKA QRAEGPATIL AIGTANPANC VEQSTYPDFY FKITNSEHKT DATA SEQUENCE ELKEKFQRMC DKSMIKRRYM YLTEEILKEN PNVCEYMAPS LDARQDMVVV DATA SEQUENCE EVPRLGKEAA VKAIKEWGQP KSKITHLIVC TTSGVDMPGA DYQLTKLLGL DATA SEQUENCE RPYVKRYMMY QQGSFAGGTV LRLAKDLAEN NKGARVLVVC SEVTAVTFRG DATA SEQUENCE PSDTHLDSLV GQALFGDGAA ALIVGSDPVP EIEKPIFEMV WTAQTIAPDS DATA SEQUENCE EGAIDGHLRE AGLTFHLLKD VPGIVSKNIT KALVEAFEPL GISDYNSIFW DATA SEQUENCE IAHPGGPAIL DQVEQKLALK PEKMNATREV LSEYGNMSSA CVLFILDEMR DATA SEQUENCE KKSTQNGLKT TGEGLEWGVL FGFGPGLTIE TVVLRSVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.999 122.913 119.914 0.001 0.000 2.726 2 V HA 0.012 4.131 4.120 -0.000 0.000 0.304 2 V C 0.394 176.489 176.094 0.002 0.000 1.115 2 V CA 0.687 62.988 62.300 0.001 0.000 1.264 2 V CB 0.193 32.016 31.823 0.001 0.000 0.867 2 V HN 0.545 nan 8.190 nan 0.000 0.498 3 S N 4.135 119.837 115.700 0.003 0.000 2.442 3 S HA 0.347 4.817 4.470 -0.000 0.000 0.297 3 S C 0.699 175.301 174.600 0.004 0.000 1.131 3 S CA -0.812 57.390 58.200 0.003 0.000 1.092 3 S CB 1.664 64.865 63.200 0.003 0.000 0.998 3 S HN 0.433 nan 8.310 nan 0.000 0.478 4 V N 5.110 125.027 119.914 0.005 0.000 2.548 4 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 4 V C 2.680 178.778 176.094 0.006 0.000 1.055 4 V CA 2.052 64.355 62.300 0.006 0.000 1.065 4 V CB -1.031 30.796 31.823 0.006 0.000 0.681 4 V HN 1.002 nan 8.190 nan 0.000 0.462 5 S N 0.030 115.733 115.700 0.006 0.000 2.406 5 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 5 S C 1.760 176.364 174.600 0.007 0.000 1.020 5 S CA 1.344 59.547 58.200 0.006 0.000 0.965 5 S CB -0.368 62.836 63.200 0.005 0.000 0.798 5 S HN 0.700 nan 8.310 nan 0.000 0.488 6 E N 1.265 121.469 120.200 0.006 0.000 2.072 6 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 6 E C 2.028 178.633 176.600 0.007 0.000 0.985 6 E CA 1.361 57.765 56.400 0.006 0.000 0.801 6 E CB -0.388 29.315 29.700 0.005 0.000 0.750 6 E HN 0.568 nan 8.360 nan 0.000 0.452 7 I N 0.768 121.342 120.570 0.007 0.000 2.163 7 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 7 I C 2.649 178.772 176.117 0.011 0.000 1.085 7 I CA 1.077 62.383 61.300 0.009 0.000 1.347 7 I CB -0.184 37.821 38.000 0.008 0.000 1.044 7 I HN 0.002 nan 8.210 nan 0.000 0.408 8 R N 1.551 122.057 120.500 0.010 0.000 2.092 8 R HA -0.192 4.148 4.340 -0.000 0.000 0.231 8 R C 2.162 178.468 176.300 0.011 0.000 1.119 8 R CA 1.507 57.614 56.100 0.012 0.000 0.970 8 R CB -0.258 30.048 30.300 0.010 0.000 0.864 8 R HN 0.063 nan 8.270 nan 0.000 0.440 9 K N -0.003 120.403 120.400 0.010 0.000 2.147 9 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 9 K C 1.621 178.228 176.600 0.012 0.000 1.049 9 K CA 1.702 57.995 56.287 0.010 0.000 0.936 9 K CB -0.388 32.117 32.500 0.009 0.000 0.722 9 K HN 0.222 nan 8.250 nan 0.000 0.446 10 A N 0.159 122.987 122.820 0.012 0.000 2.016 10 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 10 A C 2.087 179.681 177.584 0.017 0.000 1.162 10 A CA 1.262 53.307 52.037 0.014 0.000 0.662 10 A CB -0.418 18.589 19.000 0.012 0.000 0.812 10 A HN 0.537 nan 8.150 nan 0.000 0.450 11 Q N 0.041 119.852 119.800 0.018 0.000 2.331 11 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 11 Q C 0.953 176.968 176.000 0.026 0.000 0.944 11 Q CA 0.224 56.041 55.803 0.024 0.000 0.892 11 Q CB 0.045 28.798 28.738 0.025 0.000 0.983 11 Q HN 0.784 nan 8.270 nan 0.000 0.482 12 R N -0.534 119.978 120.500 0.019 0.000 2.573 12 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 12 R C -0.586 175.722 176.300 0.013 0.000 1.009 12 R CA -0.148 55.961 56.100 0.014 0.000 1.059 12 R CB 0.975 31.280 30.300 0.010 0.000 1.112 12 R HN -0.033 nan 8.270 nan 0.000 0.517 13 A N 0.950 123.774 122.820 0.007 0.000 2.249 13 A HA 0.135 4.455 4.320 -0.000 0.000 0.281 13 A C 0.541 178.130 177.584 0.007 0.000 1.127 13 A CA -0.150 51.892 52.037 0.008 0.000 0.833 13 A CB 0.704 19.704 19.000 -0.001 0.000 1.140 13 A HN 0.979 nan 8.150 nan 0.000 0.502 14 E N -1.052 119.155 120.200 0.010 0.000 2.279 14 E HA 0.274 4.624 4.350 -0.000 0.000 0.199 14 E C 1.010 177.617 176.600 0.012 0.000 0.893 14 E CA 0.934 57.341 56.400 0.011 0.000 0.978 14 E CB -0.024 29.684 29.700 0.014 0.000 0.964 14 E HN 0.815 nan 8.360 nan 0.000 0.486 15 G N 0.701 109.509 108.800 0.013 0.000 2.583 15 G HA2 0.438 4.398 3.960 -0.000 0.000 0.280 15 G HA3 0.438 4.398 3.960 -0.000 0.000 0.280 15 G C -2.376 172.532 174.900 0.014 0.000 1.376 15 G CA -1.221 43.889 45.100 0.016 0.000 1.043 15 G HN 0.108 nan 8.290 nan 0.000 0.538 16 P HA 0.247 nan 4.420 nan 0.000 0.265 16 P C -0.055 177.251 177.300 0.009 0.000 1.193 16 P CA 0.067 63.180 63.100 0.023 0.000 0.765 16 P CB 0.703 32.429 31.700 0.044 0.000 0.823 17 A N 3.800 126.616 122.820 -0.006 0.000 2.546 17 A HA 0.313 4.633 4.320 -0.000 0.000 0.243 17 A C 0.452 178.034 177.584 -0.005 0.000 1.063 17 A CA 0.579 52.602 52.037 -0.024 0.000 0.757 17 A CB -0.650 18.319 19.000 -0.051 0.000 0.991 17 A HN 0.547 nan 8.150 nan 0.000 0.503 18 T N 2.981 117.529 114.554 -0.011 0.000 2.863 18 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 18 T C 0.034 174.732 174.700 -0.005 0.000 1.009 18 T CA -0.228 61.878 62.100 0.010 0.000 0.989 18 T CB 1.024 69.897 68.868 0.008 0.000 1.004 18 T HN 0.461 nan 8.240 nan 0.000 0.455 19 I N 3.413 124.004 120.570 0.034 0.000 2.452 19 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 19 I C 0.780 176.893 176.117 -0.008 0.000 1.079 19 I CA 0.035 61.347 61.300 0.021 0.000 1.387 19 I CB 0.634 38.705 38.000 0.118 0.000 1.404 19 I HN 0.559 nan 8.210 nan 0.000 0.522 20 L N 6.653 127.842 121.223 -0.058 0.000 2.638 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.232 20 L C 0.594 177.459 176.870 -0.008 0.000 1.099 20 L CA 0.039 54.862 54.840 -0.029 0.000 0.883 20 L CB 0.096 42.133 42.059 -0.038 0.000 1.136 20 L HN 0.713 nan 8.230 nan 0.000 0.492 21 A N 0.476 123.265 122.820 -0.051 0.000 2.605 21 A HA 0.803 5.122 4.320 -0.000 0.000 0.294 21 A C -1.460 176.099 177.584 -0.042 0.000 1.062 21 A CA -0.353 51.674 52.037 -0.018 0.000 0.682 21 A CB 1.474 20.487 19.000 0.021 0.000 1.278 21 A HN 0.010 nan 8.150 nan 0.000 0.410 22 I N 0.282 120.828 120.570 -0.039 0.000 2.692 22 I HA 0.665 4.834 4.170 -0.000 0.000 0.293 22 I C 0.124 176.185 176.117 -0.093 0.000 1.200 22 I CA -0.576 60.684 61.300 -0.067 0.000 1.036 22 I CB 2.731 40.703 38.000 -0.046 0.000 1.258 22 I HN 0.979 nan 8.210 nan 0.000 0.421 23 G N 2.423 111.140 108.800 -0.139 0.000 2.719 23 G HA2 0.740 4.700 3.960 -0.000 0.000 0.298 23 G HA3 0.740 4.700 3.960 -0.000 0.000 0.298 23 G C -1.048 173.695 174.900 -0.262 0.000 1.411 23 G CA -0.487 44.519 45.100 -0.157 0.000 0.991 23 G HN 0.621 nan 8.290 nan 0.000 0.509 24 T N -1.750 112.600 114.554 -0.339 0.000 2.916 24 T HA 0.917 5.267 4.350 -0.000 0.000 0.292 24 T C -0.257 174.309 174.700 -0.224 0.000 1.064 24 T CA -0.405 61.396 62.100 -0.499 0.000 1.011 24 T CB 2.177 70.317 68.868 -1.214 0.000 1.152 24 T HN 1.937 nan 8.240 nan 0.000 0.510 25 A N 1.241 124.000 122.820 -0.101 0.000 2.587 25 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 25 A C -1.418 176.228 177.584 0.103 0.000 1.087 25 A CA -1.089 50.951 52.037 0.006 0.000 0.692 25 A CB 1.390 20.391 19.000 0.002 0.000 1.291 25 A HN 0.918 nan 8.150 nan 0.000 0.407 26 N N 0.038 118.769 118.700 0.052 0.000 2.494 26 N HA 0.702 5.442 4.740 -0.000 0.000 0.270 26 N C -3.195 172.350 175.510 0.058 0.000 1.285 26 N CA -1.186 51.896 53.050 0.054 0.000 0.812 26 N CB 1.818 40.250 38.487 -0.090 0.000 1.557 26 N HN 0.397 nan 8.380 nan 0.000 0.487 27 P HA 0.171 nan 4.420 nan 0.000 0.271 27 P C 0.010 177.418 177.300 0.179 0.000 1.218 27 P CA -0.338 62.862 63.100 0.167 0.000 0.780 27 P CB 0.695 32.532 31.700 0.227 0.000 0.901 28 A N 2.724 125.628 122.820 0.140 0.000 1.978 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 28 A C 1.226 178.925 177.584 0.192 0.000 1.170 28 A CA 1.306 53.426 52.037 0.140 0.000 0.636 28 A CB -1.248 17.805 19.000 0.088 0.000 0.810 28 A HN 0.672 nan 8.150 nan 0.000 0.448 29 N N -0.097 118.700 118.700 0.162 0.000 2.406 29 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 29 N C -0.593 174.978 175.510 0.101 0.000 1.203 29 N CA -0.084 53.028 53.050 0.103 0.000 0.945 29 N CB 0.023 38.533 38.487 0.039 0.000 1.165 29 N HN 0.308 nan 8.380 nan 0.000 0.485 30 C N 4.890 124.209 119.300 0.031 0.000 2.394 30 C HA 0.486 4.946 4.460 -0.000 0.000 0.362 30 C C -0.156 174.700 174.990 -0.224 0.000 1.268 30 C CA -0.587 58.305 59.018 -0.211 0.000 1.828 30 C CB -0.974 26.674 27.740 -0.153 0.000 2.442 30 C HN 0.485 nan 8.230 nan 0.000 0.549 31 V N 8.118 127.846 119.914 -0.309 0.000 2.328 31 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 31 V C 0.226 176.181 176.094 -0.231 0.000 1.021 31 V CA -0.263 61.889 62.300 -0.247 0.000 0.838 31 V CB 1.001 32.681 31.823 -0.238 0.000 0.999 31 V HN 0.805 nan 8.190 nan 0.000 0.447 32 E N 3.055 123.166 120.200 -0.149 0.000 2.384 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.266 32 E C 0.645 177.205 176.600 -0.066 0.000 1.012 32 E CA 0.049 56.383 56.400 -0.109 0.000 0.901 32 E CB 1.471 31.134 29.700 -0.062 0.000 0.967 32 E HN 0.640 nan 8.360 nan 0.000 0.435 33 Q N 2.431 122.172 119.800 -0.098 0.000 2.123 33 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 33 Q C 1.890 177.887 176.000 -0.006 0.000 0.966 33 Q CA 1.918 57.676 55.803 -0.075 0.000 0.845 33 Q CB -0.083 28.576 28.738 -0.132 0.000 0.907 33 Q HN 0.604 nan 8.270 nan 0.000 0.439 34 S N -0.855 114.836 115.700 -0.016 0.000 2.365 34 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 34 S C 1.914 176.545 174.600 0.051 0.000 1.039 34 S CA 1.722 59.922 58.200 0.001 0.000 1.033 34 S CB -1.240 61.954 63.200 -0.010 0.000 0.887 34 S HN 0.571 nan 8.310 nan 0.000 0.447 35 T N -2.946 111.659 114.554 0.085 0.000 3.107 35 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 35 T C 1.263 176.100 174.700 0.228 0.000 1.096 35 T CA -0.060 62.116 62.100 0.127 0.000 1.012 35 T CB -0.568 68.359 68.868 0.099 0.000 0.977 35 T HN 0.348 nan 8.240 nan 0.000 0.527 36 Y N 3.677 124.051 120.300 0.123 0.000 2.128 36 Y HA 0.005 4.555 4.550 -0.000 0.000 0.284 36 Y C -0.934 175.267 175.900 0.503 0.000 1.154 36 Y CA 1.177 59.428 58.100 0.253 0.000 1.149 36 Y CB -1.261 37.286 38.460 0.145 0.000 0.976 36 Y HN 0.234 nan 8.280 nan 0.000 0.505 37 P HA -0.162 nan 4.420 nan 0.000 0.215 37 P C 1.251 178.789 177.300 0.397 0.000 1.157 37 P CA 2.289 65.717 63.100 0.547 0.000 0.874 37 P CB 0.009 31.897 31.700 0.315 0.000 0.790 38 D N -1.331 119.214 120.400 0.242 0.000 2.092 38 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 38 D C 1.795 178.238 176.300 0.238 0.000 0.994 38 D CA 1.080 55.196 54.000 0.193 0.000 0.828 38 D CB -1.153 39.737 40.800 0.151 0.000 0.963 38 D HN 0.126 nan 8.370 nan 0.000 0.450 39 F N 0.251 120.259 119.950 0.097 0.000 2.095 39 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 39 F C 2.372 178.193 175.800 0.035 0.000 1.104 39 F CA 1.258 59.296 58.000 0.063 0.000 1.232 39 F CB -0.404 38.648 39.000 0.085 0.000 0.987 39 F HN -0.035 nan 8.300 nan 0.000 0.475 40 Y N -0.195 120.100 120.300 -0.008 0.000 2.200 40 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 40 Y C 1.942 177.704 175.900 -0.231 0.000 1.137 40 Y CA 1.723 59.718 58.100 -0.174 0.000 1.163 40 Y CB -0.962 37.239 38.460 -0.432 0.000 0.988 40 Y HN 0.087 nan 8.280 nan 0.000 0.518 41 F N 0.512 120.276 119.950 -0.310 0.000 2.171 41 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 41 F C 2.345 177.976 175.800 -0.282 0.000 1.090 41 F CA 1.782 59.579 58.000 -0.338 0.000 1.293 41 F CB -0.491 38.417 39.000 -0.153 0.000 1.013 41 F HN -0.061 nan 8.300 nan 0.000 0.486 42 K N -0.150 120.206 120.400 -0.073 0.000 1.984 42 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 42 K C 1.960 178.413 176.600 -0.244 0.000 1.046 42 K CA 1.363 57.572 56.287 -0.130 0.000 0.934 42 K CB -0.535 31.898 32.500 -0.111 0.000 0.717 42 K HN 0.056 nan 8.250 nan 0.000 0.438 43 I N 1.313 121.658 120.570 -0.374 0.000 2.567 43 I HA -0.184 3.985 4.170 -0.000 0.000 0.257 43 I C 1.600 177.565 176.117 -0.253 0.000 1.184 43 I CA 1.460 62.537 61.300 -0.372 0.000 1.451 43 I CB -0.246 37.429 38.000 -0.542 0.000 1.089 43 I HN 0.255 nan 8.210 nan 0.000 0.441 44 T N -3.161 111.180 114.554 -0.355 0.000 3.163 44 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 44 T C 0.808 175.327 174.700 -0.303 0.000 1.056 44 T CA 0.055 61.945 62.100 -0.350 0.000 0.947 44 T CB -0.820 67.681 68.868 -0.611 0.000 1.016 44 T HN 0.314 nan 8.240 nan 0.000 0.554 45 N N 0.357 118.915 118.700 -0.236 0.000 2.727 45 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 45 N C 0.366 175.744 175.510 -0.221 0.000 1.048 45 N CA 0.870 53.829 53.050 -0.151 0.000 0.714 45 N CB -1.422 37.021 38.487 -0.073 0.000 0.959 45 N HN 0.419 nan 8.380 nan 0.000 0.544 46 S N -1.086 114.402 115.700 -0.353 0.000 2.730 46 S HA 0.125 4.595 4.470 -0.000 0.000 0.244 46 S C 1.204 175.636 174.600 -0.281 0.000 1.022 46 S CA -0.567 57.325 58.200 -0.513 0.000 1.014 46 S CB 0.435 63.251 63.200 -0.640 0.000 0.963 46 S HN 0.286 nan 8.310 nan 0.000 0.540 47 E N 1.868 122.001 120.200 -0.111 0.000 2.136 47 E HA -0.260 4.089 4.350 -0.000 0.000 0.202 47 E C 1.690 178.294 176.600 0.006 0.000 1.019 47 E CA 1.666 58.077 56.400 0.019 0.000 0.819 47 E CB -0.529 29.187 29.700 0.026 0.000 0.739 47 E HN 0.828 nan 8.360 nan 0.000 0.458 48 H N 0.905 120.009 119.070 0.056 0.000 2.456 48 H HA -0.000 4.556 4.556 -0.000 0.000 0.296 48 H C 0.428 175.787 175.328 0.052 0.000 1.079 48 H CA 0.723 56.794 56.048 0.037 0.000 1.322 48 H CB -0.280 29.493 29.762 0.018 0.000 1.388 48 H HN -0.004 nan 8.280 nan 0.000 0.538 49 K N 2.035 122.384 120.400 -0.085 0.000 2.737 49 K HA 0.067 4.387 4.320 -0.000 0.000 0.251 49 K C 0.780 177.425 176.600 0.074 0.000 1.280 49 K CA -0.062 56.266 56.287 0.067 0.000 1.219 49 K CB 0.431 32.960 32.500 0.048 0.000 1.587 49 K HN 0.118 nan 8.250 nan 0.000 0.279 50 T N 1.585 116.165 114.554 0.042 0.000 2.653 50 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 50 T C 1.608 176.286 174.700 -0.037 0.000 1.035 50 T CA 1.591 63.684 62.100 -0.013 0.000 1.154 50 T CB 0.014 68.888 68.868 0.010 0.000 0.862 50 T HN 0.516 nan 8.240 nan 0.000 0.441 51 E N -0.416 119.784 120.200 0.001 0.000 2.268 51 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 51 E C 1.923 178.529 176.600 0.009 0.000 0.995 51 E CA 0.480 56.881 56.400 0.001 0.000 0.836 51 E CB -0.040 29.669 29.700 0.016 0.000 0.763 51 E HN 0.248 nan 8.360 nan 0.000 0.491 52 L N 1.006 122.252 121.223 0.038 0.000 2.209 52 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 52 L C 2.147 179.022 176.870 0.009 0.000 1.094 52 L CA 1.515 56.422 54.840 0.112 0.000 0.790 52 L CB -0.315 41.865 42.059 0.201 0.000 0.932 52 L HN -0.080 nan 8.230 nan 0.000 0.447 53 K N -0.421 119.775 120.400 -0.341 0.000 2.097 53 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 53 K C 1.866 178.299 176.600 -0.278 0.000 1.050 53 K CA 1.530 57.298 56.287 -0.865 0.000 0.938 53 K CB -0.001 31.814 32.500 -1.142 0.000 0.718 53 K HN 0.326 nan 8.250 nan 0.000 0.442 54 E N 0.513 120.631 120.200 -0.137 0.000 2.051 54 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 54 E C 1.962 178.559 176.600 -0.005 0.000 0.991 54 E CA 1.411 57.776 56.400 -0.060 0.000 0.799 54 E CB 0.145 29.822 29.700 -0.039 0.000 0.748 54 E HN 0.240 nan 8.360 nan 0.000 0.449 55 K N -0.006 120.415 120.400 0.035 0.000 2.026 55 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 55 K C 2.098 178.792 176.600 0.157 0.000 1.048 55 K CA 1.061 57.398 56.287 0.084 0.000 0.929 55 K CB -0.328 32.240 32.500 0.114 0.000 0.713 55 K HN 0.109 nan 8.250 nan 0.000 0.439 56 F N 2.687 122.662 119.950 0.041 0.000 2.134 56 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 56 F C 2.667 178.490 175.800 0.038 0.000 1.097 56 F CA 1.572 59.627 58.000 0.092 0.000 1.264 56 F CB -0.453 38.697 39.000 0.250 0.000 1.001 56 F HN 0.018 nan 8.300 nan 0.000 0.479 57 Q N 0.718 120.536 119.800 0.030 0.000 2.029 57 Q HA -0.281 4.059 4.340 -0.000 0.000 0.209 57 Q C 2.388 178.331 176.000 -0.096 0.000 0.999 57 Q CA 2.361 58.124 55.803 -0.067 0.000 0.857 57 Q CB -0.446 28.264 28.738 -0.047 0.000 0.926 57 Q HN 0.320 nan 8.270 nan 0.000 0.415 58 R N -0.923 119.547 120.500 -0.050 0.000 2.083 58 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 58 R C 2.357 178.615 176.300 -0.070 0.000 1.137 58 R CA 2.121 58.192 56.100 -0.048 0.000 0.951 58 R CB -0.256 30.034 30.300 -0.017 0.000 0.851 58 R HN 0.393 nan 8.270 nan 0.000 0.434 59 M N -1.075 118.483 119.600 -0.070 0.000 2.080 59 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 59 M C 2.423 178.609 176.300 -0.190 0.000 1.068 59 M CA 1.565 56.809 55.300 -0.093 0.000 1.109 59 M CB -0.279 32.298 32.600 -0.038 0.000 1.342 59 M HN 0.292 nan 8.290 nan 0.000 0.405 60 C N 0.316 119.417 119.300 -0.332 0.000 2.440 60 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 60 C C 2.196 177.078 174.990 -0.180 0.000 1.295 60 C CA 0.665 59.493 59.018 -0.316 0.000 1.738 60 C CB -1.067 26.425 27.740 -0.413 0.000 1.987 60 C HN 0.528 nan 8.230 nan 0.000 0.492 61 D N 0.666 120.983 120.400 -0.139 0.000 2.144 61 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 61 D C 2.129 178.379 176.300 -0.084 0.000 0.978 61 D CA 1.210 55.153 54.000 -0.094 0.000 0.833 61 D CB -0.224 40.533 40.800 -0.071 0.000 0.961 61 D HN 0.338 nan 8.370 nan 0.000 0.470 62 K N 0.120 120.469 120.400 -0.085 0.000 2.400 62 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 62 K C 1.903 178.453 176.600 -0.083 0.000 1.033 62 K CA 0.225 56.468 56.287 -0.073 0.000 1.021 62 K CB 0.086 32.550 32.500 -0.061 0.000 0.808 62 K HN 0.045 nan 8.250 nan 0.000 0.505 63 S N 0.488 116.125 115.700 -0.105 0.000 2.387 63 S HA -0.202 4.267 4.470 -0.000 0.000 0.230 63 S C 0.962 175.500 174.600 -0.104 0.000 1.035 63 S CA 1.351 59.481 58.200 -0.116 0.000 1.014 63 S CB -0.221 62.891 63.200 -0.147 0.000 0.836 63 S HN 0.284 nan 8.310 nan 0.000 0.466 64 M N -0.653 118.891 119.600 -0.094 0.000 2.936 64 M HA -0.080 4.400 4.480 -0.000 0.000 0.216 64 M C -0.722 175.524 176.300 -0.089 0.000 0.544 64 M CA 0.480 55.731 55.300 -0.081 0.000 0.774 64 M CB -2.658 29.901 32.600 -0.068 0.000 2.799 64 M HN 0.486 nan 8.290 nan 0.000 0.474 65 I N -0.422 120.082 120.570 -0.109 0.000 2.412 65 I HA 0.221 4.390 4.170 -0.000 0.000 0.296 65 I C 1.379 177.423 176.117 -0.123 0.000 0.987 65 I CA -0.464 60.764 61.300 -0.121 0.000 1.180 65 I CB 1.856 39.767 38.000 -0.149 0.000 1.340 65 I HN 0.143 nan 8.210 nan 0.000 0.455 66 K N 4.700 125.025 120.400 -0.125 0.000 2.168 66 K HA 0.184 4.503 4.320 -0.000 0.000 0.201 66 K C 0.240 176.745 176.600 -0.158 0.000 1.049 66 K CA 0.648 56.862 56.287 -0.122 0.000 0.974 66 K CB 0.431 32.865 32.500 -0.111 0.000 0.792 66 K HN 0.591 nan 8.250 nan 0.000 0.463 67 R N 0.071 120.448 120.500 -0.204 0.000 2.764 67 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 67 R C -1.194 174.907 176.300 -0.331 0.000 1.014 67 R CA -0.963 54.964 56.100 -0.288 0.000 0.904 67 R CB 1.597 31.689 30.300 -0.345 0.000 1.236 67 R HN -0.143 nan 8.270 nan 0.000 0.466 68 R N 0.423 120.678 120.500 -0.408 0.000 2.771 68 R HA 0.408 4.748 4.340 -0.000 0.000 0.274 68 R C -1.420 174.612 176.300 -0.447 0.000 0.987 68 R CA -0.842 55.066 56.100 -0.320 0.000 0.908 68 R CB 2.030 32.214 30.300 -0.193 0.000 1.213 68 R HN 0.496 nan 8.270 nan 0.000 0.468 69 Y N 1.829 122.144 120.300 0.024 0.000 2.330 69 Y HA 0.507 5.057 4.550 -0.000 0.000 0.336 69 Y C 0.262 176.201 175.900 0.065 0.000 1.036 69 Y CA -0.371 57.763 58.100 0.056 0.000 1.125 69 Y CB 1.505 40.033 38.460 0.114 0.000 1.194 69 Y HN 0.199 nan 8.280 nan 0.000 0.469 70 M N 3.006 122.710 119.600 0.173 0.000 2.322 70 M HA 0.146 4.626 4.480 -0.000 0.000 0.286 70 M C -0.226 176.180 176.300 0.177 0.000 1.111 70 M CA -0.831 54.571 55.300 0.169 0.000 0.941 70 M CB 1.930 34.604 32.600 0.124 0.000 1.671 70 M HN 0.817 nan 8.290 nan 0.000 0.470 71 Y N 3.046 123.397 120.300 0.085 0.000 2.274 71 Y HA 0.115 4.665 4.550 -0.000 0.000 0.290 71 Y C 0.228 176.153 175.900 0.041 0.000 1.145 71 Y CA 1.286 59.425 58.100 0.065 0.000 1.203 71 Y CB 0.340 38.836 38.460 0.060 0.000 0.984 71 Y HN 0.554 nan 8.280 nan 0.000 0.533 72 L N 2.924 124.197 121.223 0.083 0.000 2.418 72 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 72 L C 0.524 177.356 176.870 -0.064 0.000 1.135 72 L CA 0.053 54.851 54.840 -0.070 0.000 0.870 72 L CB 0.294 42.322 42.059 -0.051 0.000 1.154 72 L HN 0.260 nan 8.230 nan 0.000 0.462 73 T N -1.818 112.681 114.554 -0.093 0.000 2.938 73 T HA 0.198 4.548 4.350 -0.000 0.000 0.285 73 T C 0.782 175.547 174.700 0.107 0.000 1.028 73 T CA -0.812 61.295 62.100 0.011 0.000 1.005 73 T CB 1.900 70.739 68.868 -0.049 0.000 1.157 73 T HN 0.641 nan 8.240 nan 0.000 0.550 74 E N 0.119 120.471 120.200 0.252 0.000 2.110 74 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 74 E C 1.842 178.467 176.600 0.041 0.000 0.988 74 E CA 1.430 57.938 56.400 0.180 0.000 0.804 74 E CB -0.061 29.796 29.700 0.260 0.000 0.745 74 E HN 0.847 nan 8.360 nan 0.000 0.458 75 E N 0.333 120.546 120.200 0.022 0.000 2.077 75 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 75 E C 2.103 178.683 176.600 -0.032 0.000 0.989 75 E CA 1.398 57.793 56.400 -0.008 0.000 0.800 75 E CB -0.089 29.603 29.700 -0.014 0.000 0.746 75 E HN 0.371 nan 8.360 nan 0.000 0.452 76 I N 0.589 121.124 120.570 -0.057 0.000 2.163 76 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 76 I C 2.333 178.410 176.117 -0.066 0.000 1.081 76 I CA 0.864 62.116 61.300 -0.080 0.000 1.353 76 I CB -0.161 37.745 38.000 -0.157 0.000 1.054 76 I HN 0.205 nan 8.210 nan 0.000 0.407 77 L N 1.017 122.189 121.223 -0.084 0.000 2.127 77 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 77 L C 2.668 179.499 176.870 -0.065 0.000 1.089 77 L CA 1.314 56.093 54.840 -0.101 0.000 0.757 77 L CB -0.841 41.122 42.059 -0.159 0.000 0.899 77 L HN 0.345 nan 8.230 nan 0.000 0.434 78 K N 1.238 121.606 120.400 -0.054 0.000 2.063 78 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 78 K C 1.500 178.083 176.600 -0.029 0.000 1.048 78 K CA 1.917 58.179 56.287 -0.042 0.000 0.928 78 K CB -0.213 32.268 32.500 -0.032 0.000 0.713 78 K HN 0.431 nan 8.250 nan 0.000 0.442 79 E N 0.324 120.509 120.200 -0.025 0.000 2.427 79 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 79 E C -0.028 176.566 176.600 -0.010 0.000 1.028 79 E CA 0.215 56.606 56.400 -0.014 0.000 0.864 79 E CB 0.076 29.769 29.700 -0.011 0.000 0.813 79 E HN 0.362 nan 8.360 nan 0.000 0.514 80 N N 1.110 119.801 118.700 -0.014 0.000 2.791 80 N HA 0.095 4.835 4.740 -0.000 0.000 0.265 80 N C -2.198 173.311 175.510 -0.001 0.000 1.580 80 N CA -0.880 52.167 53.050 -0.004 0.000 0.809 80 N CB 1.395 39.884 38.487 0.003 0.000 1.178 80 N HN 0.025 nan 8.380 nan 0.000 0.499 81 P HA -0.094 nan 4.420 nan 0.000 0.218 81 P C 0.914 178.220 177.300 0.010 0.000 1.149 81 P CA 1.147 64.245 63.100 -0.002 0.000 0.817 81 P CB 0.532 32.229 31.700 -0.006 0.000 0.785 82 N N -0.253 118.453 118.700 0.010 0.000 2.223 82 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 82 N C 1.740 177.265 175.510 0.025 0.000 1.016 82 N CA 0.779 53.836 53.050 0.011 0.000 0.863 82 N CB -1.111 37.379 38.487 0.005 0.000 0.983 82 N HN 0.008 nan 8.380 nan 0.000 0.429 83 V N -0.306 119.637 119.914 0.048 0.000 2.667 83 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 83 V C 1.940 178.146 176.094 0.186 0.000 1.065 83 V CA 0.972 63.336 62.300 0.106 0.000 1.083 83 V CB -0.368 31.516 31.823 0.101 0.000 0.692 83 V HN 0.386 nan 8.190 nan 0.000 0.468 84 C N -0.645 118.736 119.300 0.136 0.000 2.514 84 C HA 0.105 4.565 4.460 -0.000 0.000 0.271 84 C C 1.262 176.281 174.990 0.048 0.000 1.399 84 C CA -0.555 58.567 59.018 0.174 0.000 1.765 84 C CB -1.017 26.762 27.740 0.065 0.000 1.893 84 C HN 0.541 nan 8.230 nan 0.000 0.531 85 E N -0.502 119.715 120.200 0.029 0.000 2.371 85 E HA 0.054 4.404 4.350 -0.000 0.000 0.257 85 E C 0.373 176.977 176.600 0.006 0.000 1.134 85 E CA -0.320 56.086 56.400 0.010 0.000 0.919 85 E CB 0.447 30.155 29.700 0.013 0.000 1.025 85 E HN 0.409 nan 8.360 nan 0.000 0.438 86 Y N 1.604 121.866 120.300 -0.063 0.000 2.200 86 Y HA -0.076 4.474 4.550 -0.000 0.000 0.290 86 Y C 0.885 176.754 175.900 -0.052 0.000 1.137 86 Y CA 1.280 59.340 58.100 -0.067 0.000 1.163 86 Y CB 0.380 38.809 38.460 -0.051 0.000 0.988 86 Y HN 0.391 nan 8.280 nan 0.000 0.518 87 M N 0.738 120.181 119.600 -0.261 0.000 1.962 87 M HA 0.583 5.063 4.480 -0.000 0.000 0.227 87 M C -1.495 174.743 176.300 -0.104 0.000 0.890 87 M CA -0.411 54.711 55.300 -0.297 0.000 0.843 87 M CB 0.801 33.264 32.600 -0.228 0.000 1.894 87 M HN 0.161 nan 8.290 nan 0.000 0.359 88 A N 3.155 125.923 122.820 -0.087 0.000 2.423 88 A HA 1.065 5.385 4.320 -0.000 0.000 0.304 88 A C -2.927 174.633 177.584 -0.041 0.000 1.104 88 A CA -1.664 50.350 52.037 -0.039 0.000 0.757 88 A CB 0.971 19.961 19.000 -0.017 0.000 1.313 88 A HN 0.469 nan 8.150 nan 0.000 0.423 89 P HA 0.158 nan 4.420 nan 0.000 0.266 89 P C 0.258 177.548 177.300 -0.017 0.000 1.215 89 P CA 0.535 63.621 63.100 -0.024 0.000 0.763 89 P CB 0.757 32.447 31.700 -0.017 0.000 0.806 90 S N 1.010 116.699 115.700 -0.018 0.000 2.822 90 S HA 0.026 4.496 4.470 -0.000 0.000 0.251 90 S C 0.951 175.548 174.600 -0.005 0.000 0.946 90 S CA -0.332 57.864 58.200 -0.006 0.000 1.377 90 S CB -0.918 62.283 63.200 0.002 0.000 1.230 90 S HN 0.245 nan 8.310 nan 0.000 0.671 91 L N 2.716 123.929 121.223 -0.017 0.000 2.093 91 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 91 L C 1.525 178.385 176.870 -0.017 0.000 1.085 91 L CA 2.099 56.927 54.840 -0.021 0.000 0.755 91 L CB -0.513 41.527 42.059 -0.032 0.000 0.904 91 L HN 0.114 nan 8.230 nan 0.000 0.435 92 D N 0.136 120.528 120.400 -0.014 0.000 2.097 92 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 92 D C 2.246 178.546 176.300 0.001 0.000 0.989 92 D CA 1.565 55.559 54.000 -0.010 0.000 0.827 92 D CB -0.335 40.460 40.800 -0.008 0.000 0.966 92 D HN 0.492 nan 8.370 nan 0.000 0.456 93 A N 0.910 123.735 122.820 0.008 0.000 1.933 93 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 93 A C 2.142 179.744 177.584 0.030 0.000 1.175 93 A CA 1.286 53.336 52.037 0.021 0.000 0.628 93 A CB -0.400 18.614 19.000 0.023 0.000 0.814 93 A HN 0.144 nan 8.150 nan 0.000 0.444 94 R N -0.737 119.776 120.500 0.022 0.000 2.090 94 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 94 R C 2.330 178.629 176.300 -0.003 0.000 1.110 94 R CA 1.159 57.273 56.100 0.023 0.000 0.973 94 R CB -0.252 30.061 30.300 0.022 0.000 0.869 94 R HN 0.543 nan 8.270 nan 0.000 0.440 95 Q N 0.875 120.667 119.800 -0.013 0.000 2.084 95 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 95 Q C 1.441 177.432 176.000 -0.015 0.000 0.978 95 Q CA 1.325 57.114 55.803 -0.024 0.000 0.844 95 Q CB -0.166 28.553 28.738 -0.031 0.000 0.898 95 Q HN 0.356 nan 8.270 nan 0.000 0.426 96 D N 0.444 120.845 120.400 0.001 0.000 2.158 96 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 96 D C 1.990 178.296 176.300 0.010 0.000 0.995 96 D CA 1.216 55.224 54.000 0.013 0.000 0.846 96 D CB -0.195 40.621 40.800 0.028 0.000 0.941 96 D HN 0.274 nan 8.370 nan 0.000 0.456 97 M N 0.198 119.802 119.600 0.007 0.000 2.059 97 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 97 M C 2.491 178.663 176.300 -0.214 0.000 1.072 97 M CA 1.306 56.577 55.300 -0.049 0.000 1.117 97 M CB -0.406 32.189 32.600 -0.008 0.000 1.320 97 M HN 0.021 nan 8.290 nan 0.000 0.408 98 V N -2.948 116.867 119.914 -0.165 0.000 2.719 98 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 98 V C 2.030 178.083 176.094 -0.070 0.000 1.065 98 V CA 0.864 63.070 62.300 -0.156 0.000 1.086 98 V CB -0.913 30.853 31.823 -0.094 0.000 0.700 98 V HN 0.288 nan 8.190 nan 0.000 0.467 99 V N 0.227 120.122 119.914 -0.032 0.000 2.720 99 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 99 V C 2.523 178.623 176.094 0.009 0.000 1.082 99 V CA 1.997 64.304 62.300 0.011 0.000 1.101 99 V CB -0.058 31.774 31.823 0.015 0.000 0.693 99 V HN 0.507 nan 8.190 nan 0.000 0.479 100 V N -0.593 119.311 119.914 -0.017 0.000 2.500 100 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 100 V C 2.441 178.516 176.094 -0.032 0.000 1.039 100 V CA 1.467 63.765 62.300 -0.003 0.000 1.053 100 V CB -0.169 31.664 31.823 0.017 0.000 0.695 100 V HN 0.517 nan 8.190 nan 0.000 0.463 101 E N 0.632 120.762 120.200 -0.117 0.000 2.072 101 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 101 E C 2.057 178.617 176.600 -0.067 0.000 0.985 101 E CA 1.449 57.761 56.400 -0.146 0.000 0.801 101 E CB -0.449 28.986 29.700 -0.441 0.000 0.750 101 E HN 0.292 nan 8.360 nan 0.000 0.452 102 V N 1.824 121.702 119.914 -0.060 0.000 2.233 102 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 102 V C -0.819 175.276 176.094 0.001 0.000 1.050 102 V CA 2.524 64.816 62.300 -0.014 0.000 1.010 102 V CB -1.400 30.431 31.823 0.014 0.000 0.637 102 V HN 0.362 nan 8.190 nan 0.000 0.444 103 P HA -0.157 nan 4.420 nan 0.000 0.221 103 P C 1.606 178.908 177.300 0.003 0.000 1.150 103 P CA 1.332 64.434 63.100 0.003 0.000 0.800 103 P CB -0.136 31.571 31.700 0.011 0.000 0.787 104 R N -0.210 120.295 120.500 0.009 0.000 2.073 104 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 104 R C 2.228 178.540 176.300 0.020 0.000 1.134 104 R CA 1.165 57.276 56.100 0.018 0.000 0.952 104 R CB -0.883 29.437 30.300 0.033 0.000 0.850 104 R HN 0.085 nan 8.270 nan 0.000 0.433 105 L N 0.431 121.669 121.223 0.024 0.000 2.109 105 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 105 L C 2.154 179.036 176.870 0.020 0.000 1.086 105 L CA 2.073 56.933 54.840 0.034 0.000 0.760 105 L CB -0.848 41.240 42.059 0.047 0.000 0.910 105 L HN 0.290 nan 8.230 nan 0.000 0.437 106 G N -0.752 108.055 108.800 0.010 0.000 2.440 106 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 106 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 106 G C 1.713 176.607 174.900 -0.011 0.000 1.154 106 G CA 0.890 45.988 45.100 -0.002 0.000 0.767 106 G HN 0.421 nan 8.290 nan 0.000 0.552 107 K N 0.501 120.896 120.400 -0.008 0.000 2.057 107 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 107 K C 2.344 178.938 176.600 -0.010 0.000 1.049 107 K CA 1.436 57.716 56.287 -0.012 0.000 0.931 107 K CB -0.220 32.274 32.500 -0.010 0.000 0.714 107 K HN 0.412 nan 8.250 nan 0.000 0.440 108 E N 0.061 120.259 120.200 -0.004 0.000 2.049 108 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 108 E C 2.015 178.602 176.600 -0.021 0.000 1.007 108 E CA 1.368 57.765 56.400 -0.006 0.000 0.809 108 E CB -0.193 29.509 29.700 0.004 0.000 0.749 108 E HN 0.452 nan 8.360 nan 0.000 0.450 109 A N 1.406 124.208 122.820 -0.030 0.000 1.883 109 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 109 A C 2.389 179.941 177.584 -0.054 0.000 1.186 109 A CA 1.936 53.936 52.037 -0.061 0.000 0.624 109 A CB -0.687 18.268 19.000 -0.075 0.000 0.822 109 A HN 0.315 nan 8.150 nan 0.000 0.444 110 A N -0.710 122.088 122.820 -0.038 0.000 1.972 110 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 110 A C 2.190 179.769 177.584 -0.008 0.000 1.169 110 A CA 1.643 53.662 52.037 -0.029 0.000 0.635 110 A CB -0.832 18.153 19.000 -0.026 0.000 0.810 110 A HN 0.389 nan 8.150 nan 0.000 0.446 111 V N 0.313 120.224 119.914 -0.005 0.000 2.407 111 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 111 V C 2.442 178.543 176.094 0.011 0.000 1.055 111 V CA 2.319 64.624 62.300 0.008 0.000 1.049 111 V CB -0.651 31.173 31.823 0.002 0.000 0.662 111 V HN 0.554 nan 8.190 nan 0.000 0.455 112 K N 0.369 120.764 120.400 -0.008 0.000 2.002 112 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 112 K C 2.362 178.963 176.600 0.002 0.000 1.048 112 K CA 1.585 57.864 56.287 -0.013 0.000 0.930 112 K CB -0.491 31.984 32.500 -0.041 0.000 0.714 112 K HN 0.460 nan 8.250 nan 0.000 0.438 113 A N 1.537 124.351 122.820 -0.010 0.000 1.902 113 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 113 A C 2.167 179.799 177.584 0.079 0.000 1.181 113 A CA 1.381 53.419 52.037 0.001 0.000 0.623 113 A CB -0.636 18.337 19.000 -0.045 0.000 0.818 113 A HN 0.194 nan 8.150 nan 0.000 0.443 114 I N -0.608 120.026 120.570 0.107 0.000 2.252 114 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 114 I C 2.490 178.717 176.117 0.183 0.000 1.102 114 I CA 1.829 63.267 61.300 0.230 0.000 1.385 114 I CB -0.205 37.910 38.000 0.191 0.000 1.064 114 I HN 0.377 nan 8.210 nan 0.000 0.414 115 K N 1.259 121.714 120.400 0.092 0.000 2.063 115 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 115 K C 2.110 178.748 176.600 0.063 0.000 1.048 115 K CA 1.880 58.198 56.287 0.051 0.000 0.928 115 K CB -0.133 32.381 32.500 0.024 0.000 0.713 115 K HN 0.313 nan 8.250 nan 0.000 0.442 116 E N -0.495 119.754 120.200 0.082 0.000 2.058 116 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 116 E C 1.782 178.468 176.600 0.143 0.000 0.997 116 E CA 1.458 57.907 56.400 0.081 0.000 0.801 116 E CB -0.304 29.433 29.700 0.061 0.000 0.746 116 E HN 0.529 nan 8.360 nan 0.000 0.450 117 W N 0.409 121.692 121.300 -0.029 0.000 2.358 117 W HA -0.057 4.603 4.660 -0.000 0.000 0.303 117 W C 1.603 178.109 176.519 -0.021 0.000 1.208 117 W CA 2.739 60.070 57.345 -0.024 0.000 1.274 117 W CB -0.370 29.078 29.460 -0.021 0.000 1.138 117 W HN 0.374 nan 8.180 nan 0.000 0.515 118 G N -1.101 107.634 108.800 -0.109 0.000 2.234 118 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.235 118 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.235 118 G C 0.338 174.976 174.900 -0.436 0.000 0.997 118 G CA 0.306 45.265 45.100 -0.236 0.000 0.623 118 G HN 0.328 nan 8.290 nan 0.000 0.514 119 Q N 0.945 120.177 119.800 -0.948 0.000 2.214 119 Q HA 0.571 4.911 4.340 -0.000 0.000 0.251 119 Q C -2.435 173.138 176.000 -0.711 0.000 0.936 119 Q CA -2.159 53.000 55.803 -1.073 0.000 0.894 119 Q CB 0.585 28.253 28.738 -1.784 0.000 1.252 119 Q HN 0.218 nan 8.270 nan 0.000 0.448 120 P HA -0.031 nan 4.420 nan 0.000 0.265 120 P C 0.457 177.735 177.300 -0.037 0.000 1.193 120 P CA 0.161 63.164 63.100 -0.161 0.000 0.765 120 P CB 0.471 32.111 31.700 -0.100 0.000 0.823 121 K N 1.162 121.592 120.400 0.049 0.000 2.283 121 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 121 K C 1.484 178.151 176.600 0.112 0.000 1.048 121 K CA 1.695 58.069 56.287 0.145 0.000 0.948 121 K CB -0.539 32.013 32.500 0.086 0.000 0.742 121 K HN 0.397 nan 8.250 nan 0.000 0.458 122 S N 1.114 116.847 115.700 0.054 0.000 2.507 122 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 122 S C 1.454 176.110 174.600 0.092 0.000 0.988 122 S CA 0.428 58.648 58.200 0.033 0.000 0.944 122 S CB -0.100 63.113 63.200 0.022 0.000 0.762 122 S HN 0.306 nan 8.310 nan 0.000 0.526 123 K N 0.502 120.996 120.400 0.157 0.000 2.444 123 K HA 0.301 4.621 4.320 -0.000 0.000 0.193 123 K C -0.050 176.723 176.600 0.289 0.000 1.024 123 K CA -0.028 56.395 56.287 0.226 0.000 1.077 123 K CB -0.028 32.614 32.500 0.237 0.000 0.833 123 K HN 0.485 nan 8.250 nan 0.000 0.517 124 I N 2.584 123.293 120.570 0.232 0.000 2.421 124 I HA -0.076 4.094 4.170 -0.000 0.000 0.291 124 I C 1.602 177.781 176.117 0.103 0.000 1.089 124 I CA 0.106 61.489 61.300 0.139 0.000 1.354 124 I CB 1.165 39.213 38.000 0.080 0.000 1.413 124 I HN 0.140 nan 8.210 nan 0.000 0.513 125 T N 1.400 116.041 114.554 0.146 0.000 3.044 125 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 125 T C 0.404 175.080 174.700 -0.040 0.000 1.073 125 T CA 0.405 62.577 62.100 0.119 0.000 1.125 125 T CB -0.023 68.974 68.868 0.214 0.000 0.908 125 T HN 0.495 nan 8.240 nan 0.000 0.480 126 H N -0.187 118.924 119.070 0.070 0.000 2.851 126 H HA 0.764 5.320 4.556 -0.000 0.000 0.372 126 H C -1.572 173.796 175.328 0.067 0.000 1.158 126 H CA -1.167 54.951 56.048 0.115 0.000 1.159 126 H CB 1.861 31.692 29.762 0.115 0.000 1.757 126 H HN 0.144 nan 8.280 nan 0.000 0.546 127 L N 2.629 124.002 121.223 0.251 0.000 2.409 127 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 127 L C -1.594 175.395 176.870 0.199 0.000 0.980 127 L CA -0.310 54.610 54.840 0.133 0.000 0.826 127 L CB 1.008 43.099 42.059 0.053 0.000 1.268 127 L HN 0.639 nan 8.230 nan 0.000 0.407 128 I N 5.545 126.178 120.570 0.106 0.000 2.377 128 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 128 I C -0.764 175.359 176.117 0.011 0.000 0.987 128 I CA -0.880 60.471 61.300 0.085 0.000 1.185 128 I CB 1.864 39.865 38.000 0.003 0.000 1.341 128 I HN 0.271 nan 8.210 nan 0.000 0.455 129 V N 5.568 125.476 119.914 -0.010 0.000 2.487 129 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 129 V C -0.633 175.399 176.094 -0.102 0.000 1.028 129 V CA -0.572 61.687 62.300 -0.067 0.000 0.860 129 V CB 1.867 33.629 31.823 -0.102 0.000 0.991 129 V HN 0.900 nan 8.190 nan 0.000 0.427 130 C N 4.389 123.640 119.300 -0.081 0.000 2.441 130 C HA 0.901 5.361 4.460 -0.000 0.000 0.318 130 C C -0.104 174.855 174.990 -0.051 0.000 1.222 130 C CA 0.100 59.073 59.018 -0.075 0.000 1.474 130 C CB 0.862 28.574 27.740 -0.046 0.000 2.125 130 C HN 1.084 nan 8.230 nan 0.000 0.479 131 T N 2.520 117.054 114.554 -0.033 0.000 2.868 131 T HA 0.502 4.852 4.350 -0.000 0.000 0.306 131 T C 0.341 175.084 174.700 0.072 0.000 1.224 131 T CA -0.127 61.990 62.100 0.030 0.000 1.012 131 T CB 1.755 70.659 68.868 0.059 0.000 1.221 131 T HN 0.644 nan 8.240 nan 0.000 0.499 132 T N 2.074 116.664 114.554 0.061 0.000 3.054 132 T HA 0.270 4.620 4.350 -0.000 0.000 0.255 132 T C 0.028 174.761 174.700 0.055 0.000 1.035 132 T CA -0.099 62.036 62.100 0.058 0.000 0.941 132 T CB 0.170 69.072 68.868 0.058 0.000 1.026 132 T HN 0.499 nan 8.240 nan 0.000 0.533 133 S N 2.025 117.764 115.700 0.064 0.000 2.577 133 S HA 0.641 5.111 4.470 -0.000 0.000 0.294 133 S C 0.475 175.101 174.600 0.044 0.000 1.161 133 S CA -0.761 57.459 58.200 0.034 0.000 1.143 133 S CB 0.959 64.172 63.200 0.022 0.000 0.991 133 S HN 0.705 nan 8.310 nan 0.000 0.475 134 G N 1.232 110.031 108.800 -0.002 0.000 2.730 134 G HA2 0.106 4.066 3.960 -0.000 0.000 0.686 134 G HA3 0.106 4.066 3.960 -0.000 0.000 0.686 134 G C -0.752 174.051 174.900 -0.162 0.000 1.343 134 G CA -0.491 44.577 45.100 -0.054 0.000 0.826 134 G HN 1.729 nan 8.290 nan 0.000 0.582 135 V N -2.265 117.437 119.914 -0.353 0.000 3.049 135 V HA 0.995 5.115 4.120 -0.000 0.000 0.309 135 V C -0.596 175.244 176.094 -0.424 0.000 1.148 135 V CA 0.013 61.789 62.300 -0.873 0.000 0.990 135 V CB 2.149 33.423 31.823 -0.915 0.000 1.039 135 V HN 1.697 nan 8.190 nan 0.000 0.430 136 D N 1.558 121.759 120.400 -0.332 0.000 2.653 136 D HA 0.629 5.269 4.640 -0.000 0.000 0.258 136 D C -1.309 174.992 176.300 0.001 0.000 1.252 136 D CA -0.463 53.489 54.000 -0.081 0.000 0.777 136 D CB 2.126 42.935 40.800 0.015 0.000 1.339 136 D HN 0.842 nan 8.370 nan 0.000 0.422 137 M N 1.581 121.174 119.600 -0.011 0.000 2.464 137 M HA 0.477 4.957 4.480 -0.000 0.000 0.308 137 M C -2.089 174.170 176.300 -0.069 0.000 1.127 137 M CA -1.686 53.604 55.300 -0.017 0.000 0.913 137 M CB 1.698 34.279 32.600 -0.032 0.000 1.689 137 M HN 0.316 nan 8.290 nan 0.000 0.445 138 P HA -0.038 nan 4.420 nan 0.000 0.270 138 P C 0.035 177.370 177.300 0.058 0.000 1.167 138 P CA 0.045 63.062 63.100 -0.138 0.000 0.759 138 P CB 0.043 31.442 31.700 -0.502 0.000 0.777 139 G N 0.222 109.110 108.800 0.148 0.000 2.621 139 G HA2 0.364 4.324 3.960 -0.000 0.000 0.271 139 G HA3 0.364 4.324 3.960 -0.000 0.000 0.271 139 G C 1.079 176.083 174.900 0.174 0.000 1.236 139 G CA -0.209 45.040 45.100 0.248 0.000 0.958 139 G HN 0.607 nan 8.290 nan 0.000 0.512 140 A N -0.442 122.434 122.820 0.093 0.000 2.125 140 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 140 A C 1.988 179.571 177.584 -0.002 0.000 1.156 140 A CA 2.095 54.154 52.037 0.037 0.000 0.671 140 A CB -0.421 18.569 19.000 -0.016 0.000 0.794 140 A HN 0.732 nan 8.150 nan 0.000 0.459 141 D N -1.396 118.988 120.400 -0.027 0.000 2.149 141 D HA -0.230 4.410 4.640 -0.000 0.000 0.201 141 D C 1.795 178.109 176.300 0.024 0.000 0.972 141 D CA 1.455 55.446 54.000 -0.016 0.000 0.835 141 D CB -0.750 40.029 40.800 -0.034 0.000 0.966 141 D HN 0.567 nan 8.370 nan 0.000 0.476 142 Y N 1.584 121.864 120.300 -0.034 0.000 2.114 142 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 142 Y C 2.526 178.417 175.900 -0.015 0.000 1.143 142 Y CA 1.930 60.017 58.100 -0.022 0.000 1.135 142 Y CB -0.274 38.180 38.460 -0.009 0.000 0.980 142 Y HN -0.196 nan 8.280 nan 0.000 0.499 143 Q N 0.602 120.443 119.800 0.067 0.000 2.112 143 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 143 Q C 2.443 178.369 176.000 -0.123 0.000 0.987 143 Q CA 2.036 57.808 55.803 -0.052 0.000 0.858 143 Q CB -0.816 27.958 28.738 0.060 0.000 0.905 143 Q HN 0.593 nan 8.270 nan 0.000 0.420 144 L N 0.044 121.218 121.223 -0.081 0.000 2.156 144 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 144 L C 2.356 179.162 176.870 -0.107 0.000 1.095 144 L CA 1.169 55.964 54.840 -0.075 0.000 0.770 144 L CB -0.465 41.565 42.059 -0.048 0.000 0.914 144 L HN 0.201 nan 8.230 nan 0.000 0.439 145 T N -0.625 113.841 114.554 -0.146 0.000 2.684 145 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 145 T C 1.925 176.502 174.700 -0.206 0.000 1.036 145 T CA 1.485 63.483 62.100 -0.171 0.000 1.148 145 T CB -0.095 68.660 68.868 -0.188 0.000 0.863 145 T HN 0.235 nan 8.240 nan 0.000 0.436 146 K N 0.636 120.853 120.400 -0.304 0.000 2.001 146 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 146 K C 2.344 178.855 176.600 -0.148 0.000 1.048 146 K CA 1.076 57.207 56.287 -0.260 0.000 0.932 146 K CB -0.332 31.942 32.500 -0.376 0.000 0.715 146 K HN 0.275 nan 8.250 nan 0.000 0.437 147 L N 0.885 122.034 121.223 -0.124 0.000 2.079 147 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 147 L C 2.295 179.130 176.870 -0.058 0.000 1.081 147 L CA 1.109 55.906 54.840 -0.072 0.000 0.752 147 L CB -0.194 41.833 42.059 -0.053 0.000 0.896 147 L HN 0.238 nan 8.230 nan 0.000 0.433 148 L N -1.051 120.133 121.223 -0.065 0.000 2.446 148 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 148 L C 1.279 178.121 176.870 -0.048 0.000 1.116 148 L CA 0.512 55.325 54.840 -0.045 0.000 0.844 148 L CB -0.232 41.804 42.059 -0.039 0.000 0.970 148 L HN 0.455 nan 8.230 nan 0.000 0.457 149 G N 1.052 109.809 108.800 -0.071 0.000 2.212 149 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.255 149 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.255 149 G C 0.132 174.983 174.900 -0.082 0.000 1.062 149 G CA -0.253 44.803 45.100 -0.074 0.000 0.815 149 G HN 0.171 nan 8.290 nan 0.000 0.497 150 L N -0.055 121.110 121.223 -0.097 0.000 2.473 150 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 150 L C 1.559 178.319 176.870 -0.185 0.000 1.215 150 L CA -0.763 54.009 54.840 -0.113 0.000 0.823 150 L CB 0.253 42.250 42.059 -0.102 0.000 1.099 150 L HN 0.180 nan 8.230 nan 0.000 0.483 151 R N 2.145 122.473 120.500 -0.286 0.000 2.698 151 R HA 0.035 4.375 4.340 -0.000 0.000 0.266 151 R C -1.591 174.439 176.300 -0.450 0.000 1.026 151 R CA -1.254 54.535 56.100 -0.519 0.000 1.102 151 R CB -0.094 29.494 30.300 -1.188 0.000 0.978 151 R HN 0.385 nan 8.270 nan 0.000 0.436 152 P HA -0.066 nan 4.420 nan 0.000 0.229 152 P C 0.535 177.796 177.300 -0.064 0.000 1.160 152 P CA 1.173 64.192 63.100 -0.136 0.000 0.777 152 P CB -0.070 31.614 31.700 -0.026 0.000 0.814 153 Y N -2.227 118.061 120.300 -0.019 0.000 2.470 153 Y HA 0.337 4.887 4.550 -0.000 0.000 0.284 153 Y C 0.784 176.651 175.900 -0.056 0.000 1.188 153 Y CA -1.235 56.845 58.100 -0.033 0.000 1.269 153 Y CB -1.266 37.177 38.460 -0.028 0.000 1.094 153 Y HN -0.325 nan 8.280 nan 0.000 0.518 154 V N 2.920 122.763 119.914 -0.119 0.000 2.673 154 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 154 V C 0.025 176.080 176.094 -0.065 0.000 1.046 154 V CA -0.618 61.629 62.300 -0.087 0.000 1.126 154 V CB 0.363 32.126 31.823 -0.100 0.000 0.934 154 V HN 0.459 nan 8.190 nan 0.000 0.487 155 K N 7.218 127.545 120.400 -0.122 0.000 2.316 155 K HA 0.437 4.757 4.320 -0.000 0.000 0.289 155 K C -0.308 176.264 176.600 -0.046 0.000 1.070 155 K CA -0.016 56.191 56.287 -0.133 0.000 0.928 155 K CB 0.713 33.100 32.500 -0.187 0.000 1.039 155 K HN 0.624 nan 8.250 nan 0.000 0.480 156 R N 2.467 122.840 120.500 -0.211 0.000 2.460 156 R HA 0.330 4.670 4.340 -0.000 0.000 0.303 156 R C -1.004 175.021 176.300 -0.459 0.000 0.968 156 R CA -0.774 55.223 56.100 -0.173 0.000 0.889 156 R CB 0.971 31.212 30.300 -0.099 0.000 1.123 156 R HN 0.482 nan 8.270 nan 0.000 0.455 157 Y N 2.155 122.455 120.300 -0.001 0.000 2.402 157 Y HA 0.278 4.828 4.550 -0.000 0.000 0.325 157 Y C -0.259 175.611 175.900 -0.049 0.000 1.009 157 Y CA -0.925 57.171 58.100 -0.008 0.000 1.278 157 Y CB 1.536 39.998 38.460 0.004 0.000 1.105 157 Y HN 0.376 nan 8.280 nan 0.000 0.476 158 M N 5.383 124.984 119.600 0.002 0.000 2.080 158 M HA 0.524 5.004 4.480 -0.000 0.000 0.350 158 M C -1.568 174.676 176.300 -0.093 0.000 1.173 158 M CA -0.564 54.668 55.300 -0.114 0.000 1.052 158 M CB 0.466 32.974 32.600 -0.152 0.000 1.577 158 M HN 0.389 nan 8.290 nan 0.000 0.455 159 M N 6.246 125.774 119.600 -0.121 0.000 2.023 159 M HA 0.328 4.808 4.480 -0.000 0.000 0.325 159 M C -1.579 174.697 176.300 -0.041 0.000 0.963 159 M CA -0.351 54.934 55.300 -0.025 0.000 0.928 159 M CB -0.011 32.592 32.600 0.004 0.000 1.429 159 M HN 0.530 nan 8.290 nan 0.000 0.404 160 Y N 1.186 121.494 120.300 0.013 0.000 2.420 160 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 160 Y C 1.105 176.999 175.900 -0.011 0.000 1.094 160 Y CA -0.185 57.915 58.100 -0.001 0.000 1.126 160 Y CB 1.368 39.829 38.460 0.001 0.000 1.217 160 Y HN 0.718 nan 8.280 nan 0.000 0.462 161 Q N 0.880 120.789 119.800 0.182 0.000 2.435 161 Q HA -0.271 4.069 4.340 -0.000 0.000 0.286 161 Q C 0.773 176.784 176.000 0.018 0.000 1.229 161 Q CA 0.754 56.592 55.803 0.059 0.000 0.884 161 Q CB -0.494 28.257 28.738 0.022 0.000 1.245 161 Q HN 0.735 nan 8.270 nan 0.000 0.488 162 Q N -0.977 118.810 119.800 -0.021 0.000 2.020 162 Q HA 0.197 4.537 4.340 -0.000 0.000 0.198 162 Q C 1.285 177.076 176.000 -0.348 0.000 0.974 162 Q CA 1.631 57.342 55.803 -0.152 0.000 0.829 162 Q CB -0.085 28.546 28.738 -0.179 0.000 0.894 162 Q HN 0.694 nan 8.270 nan 0.000 0.433 163 G N -0.527 108.112 108.800 -0.268 0.000 2.525 163 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.685 163 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.685 163 G C 0.135 174.785 174.900 -0.417 0.000 1.290 163 G CA -0.079 44.861 45.100 -0.267 0.000 0.915 163 G HN 0.102 nan 8.290 nan 0.000 0.548 164 S N -0.105 115.437 115.700 -0.263 0.000 2.561 164 S HA 0.106 4.576 4.470 -0.000 0.000 0.225 164 S C 1.710 176.032 174.600 -0.465 0.000 0.977 164 S CA 1.834 59.840 58.200 -0.324 0.000 0.926 164 S CB -0.344 62.718 63.200 -0.230 0.000 0.769 164 S HN 0.852 nan 8.310 nan 0.000 0.533 165 F N 0.294 120.162 119.950 -0.136 0.000 2.776 165 F HA 0.548 5.075 4.527 -0.000 0.000 0.300 165 F C 1.672 177.414 175.800 -0.097 0.000 1.116 165 F CA -0.335 57.587 58.000 -0.129 0.000 1.375 165 F CB -0.737 38.245 39.000 -0.030 0.000 1.109 165 F HN 0.078 nan 8.300 nan 0.000 0.585 166 A N 1.071 123.729 122.820 -0.271 0.000 2.255 166 A HA 0.297 4.617 4.320 -0.000 0.000 0.206 166 A C 2.284 179.844 177.584 -0.041 0.000 1.193 166 A CA 0.808 52.786 52.037 -0.099 0.000 0.794 166 A CB -1.573 17.274 19.000 -0.255 0.000 0.794 166 A HN 0.502 nan 8.150 nan 0.000 0.481 167 G N -0.264 108.511 108.800 -0.041 0.000 2.430 167 G HA2 0.103 4.063 3.960 -0.000 0.000 0.216 167 G HA3 0.103 4.063 3.960 -0.000 0.000 0.216 167 G C 1.407 176.298 174.900 -0.015 0.000 1.146 167 G CA 0.976 46.067 45.100 -0.016 0.000 0.793 167 G HN 0.567 nan 8.290 nan 0.000 0.537 168 G N 0.510 109.310 108.800 0.000 0.000 2.402 168 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 168 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 168 G C 1.825 176.722 174.900 -0.005 0.000 1.162 168 G CA 1.692 46.783 45.100 -0.015 0.000 0.777 168 G HN 0.351 nan 8.290 nan 0.000 0.539 169 T N 1.255 115.848 114.554 0.065 0.000 2.788 169 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 169 T C 2.686 177.384 174.700 -0.004 0.000 1.044 169 T CA 1.795 63.932 62.100 0.061 0.000 1.139 169 T CB -0.440 68.532 68.868 0.174 0.000 0.867 169 T HN 0.328 nan 8.240 nan 0.000 0.454 170 V N 0.155 120.058 119.914 -0.017 0.000 2.515 170 V HA -0.029 4.090 4.120 -0.000 0.000 0.250 170 V C 2.272 178.320 176.094 -0.077 0.000 1.058 170 V CA 1.308 63.578 62.300 -0.050 0.000 1.064 170 V CB -1.147 30.648 31.823 -0.047 0.000 0.675 170 V HN 0.400 nan 8.190 nan 0.000 0.461 171 L N 0.045 121.225 121.223 -0.072 0.000 2.027 171 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 171 L C 3.011 179.817 176.870 -0.107 0.000 1.074 171 L CA 2.266 57.054 54.840 -0.087 0.000 0.745 171 L CB -0.603 41.407 42.059 -0.082 0.000 0.898 171 L HN 0.326 nan 8.230 nan 0.000 0.433 172 R N 0.304 120.739 120.500 -0.109 0.000 2.096 172 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 172 R C 2.310 178.527 176.300 -0.138 0.000 1.139 172 R CA 1.958 57.978 56.100 -0.133 0.000 0.952 172 R CB -0.389 29.832 30.300 -0.132 0.000 0.854 172 R HN 0.205 nan 8.270 nan 0.000 0.436 173 L N 0.654 121.797 121.223 -0.133 0.000 1.948 173 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 173 L C 2.416 179.153 176.870 -0.222 0.000 1.074 173 L CA 2.399 57.133 54.840 -0.176 0.000 0.753 173 L CB -1.063 40.895 42.059 -0.169 0.000 0.888 173 L HN 0.280 nan 8.230 nan 0.000 0.432 174 A N -0.332 122.361 122.820 -0.211 0.000 1.940 174 A HA -0.380 3.940 4.320 -0.000 0.000 0.221 174 A C 2.446 179.914 177.584 -0.193 0.000 1.190 174 A CA 2.517 54.422 52.037 -0.219 0.000 0.647 174 A CB -0.929 17.972 19.000 -0.165 0.000 0.821 174 A HN 0.622 nan 8.150 nan 0.000 0.457 175 K N -0.747 119.562 120.400 -0.151 0.000 2.015 175 K HA -0.269 4.050 4.320 -0.000 0.000 0.216 175 K C 1.533 178.053 176.600 -0.134 0.000 1.052 175 K CA 2.100 58.313 56.287 -0.124 0.000 0.937 175 K CB -0.302 32.132 32.500 -0.109 0.000 0.719 175 K HN 0.452 nan 8.250 nan 0.000 0.446 176 D N 0.636 120.946 120.400 -0.150 0.000 2.117 176 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 176 D C 2.070 178.267 176.300 -0.172 0.000 0.982 176 D CA 0.968 54.884 54.000 -0.139 0.000 0.828 176 D CB -0.156 40.567 40.800 -0.129 0.000 0.967 176 D HN 0.255 nan 8.370 nan 0.000 0.464 177 L N 0.758 121.828 121.223 -0.254 0.000 2.013 177 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 177 L C 2.585 179.252 176.870 -0.337 0.000 1.073 177 L CA 1.495 56.113 54.840 -0.370 0.000 0.753 177 L CB -0.639 41.088 42.059 -0.554 0.000 0.890 177 L HN -0.005 nan 8.230 nan 0.000 0.432 178 A N -0.243 122.423 122.820 -0.257 0.000 1.898 178 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 178 A C 2.162 179.680 177.584 -0.110 0.000 1.181 178 A CA 1.556 53.484 52.037 -0.181 0.000 0.620 178 A CB -0.404 18.514 19.000 -0.138 0.000 0.819 178 A HN 0.446 nan 8.150 nan 0.000 0.442 179 E N -0.873 119.269 120.200 -0.097 0.000 2.152 179 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 179 E C 1.382 177.956 176.600 -0.043 0.000 0.983 179 E CA 0.917 57.282 56.400 -0.057 0.000 0.818 179 E CB -0.069 29.601 29.700 -0.050 0.000 0.758 179 E HN 0.588 nan 8.360 nan 0.000 0.467 180 N N 0.365 119.031 118.700 -0.057 0.000 2.336 180 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 180 N C -0.885 174.617 175.510 -0.012 0.000 1.113 180 N CA 0.181 53.212 53.050 -0.032 0.000 0.858 180 N CB 0.497 38.965 38.487 -0.031 0.000 0.970 180 N HN -0.025 nan 8.380 nan 0.000 0.471 181 N N 0.636 119.325 118.700 -0.018 0.000 2.480 181 N HA 0.051 4.791 4.740 -0.000 0.000 0.289 181 N C -1.337 174.189 175.510 0.027 0.000 1.073 181 N CA -0.478 52.586 53.050 0.024 0.000 0.885 181 N CB 2.065 40.586 38.487 0.057 0.000 1.421 181 N HN 0.096 nan 8.380 nan 0.000 0.503 182 K N 0.604 121.027 120.400 0.037 0.000 2.447 182 K HA 0.147 4.467 4.320 -0.000 0.000 0.281 182 K C 1.125 177.759 176.600 0.057 0.000 1.031 182 K CA 1.139 57.449 56.287 0.038 0.000 1.019 182 K CB 0.088 32.608 32.500 0.034 0.000 0.918 182 K HN 0.746 nan 8.250 nan 0.000 0.476 183 G N 2.106 110.942 108.800 0.060 0.000 2.205 183 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 183 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 183 G C 0.182 175.147 174.900 0.109 0.000 0.980 183 G CA 0.181 45.332 45.100 0.085 0.000 0.632 183 G HN 0.953 nan 8.290 nan 0.000 0.533 184 A N 0.494 123.370 122.820 0.094 0.000 2.477 184 A HA 0.630 4.950 4.320 -0.000 0.000 0.246 184 A C 0.669 178.289 177.584 0.059 0.000 1.078 184 A CA 0.344 52.452 52.037 0.118 0.000 0.770 184 A CB 0.283 19.295 19.000 0.021 0.000 1.011 184 A HN 0.365 nan 8.150 nan 0.000 0.494 185 R N 2.149 122.702 120.500 0.089 0.000 2.451 185 R HA 0.421 4.761 4.340 -0.000 0.000 0.307 185 R C -1.411 174.852 176.300 -0.062 0.000 0.965 185 R CA -0.528 55.547 56.100 -0.042 0.000 0.865 185 R CB 1.560 31.865 30.300 0.008 0.000 1.174 185 R HN 0.474 nan 8.270 nan 0.000 0.455 186 V N 4.565 124.397 119.914 -0.137 0.000 2.407 186 V HA 0.260 4.380 4.120 -0.000 0.000 0.278 186 V C 0.075 176.072 176.094 -0.162 0.000 1.037 186 V CA -0.918 61.324 62.300 -0.097 0.000 0.900 186 V CB 1.519 33.256 31.823 -0.143 0.000 0.983 186 V HN 0.462 nan 8.190 nan 0.000 0.459 187 L N 7.455 128.615 121.223 -0.104 0.000 2.261 187 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 187 L C -0.259 176.563 176.870 -0.079 0.000 1.059 187 L CA 0.334 55.100 54.840 -0.123 0.000 0.816 187 L CB 1.136 43.145 42.059 -0.083 0.000 1.191 187 L HN 0.444 nan 8.230 nan 0.000 0.431 188 V N 6.111 125.969 119.914 -0.094 0.000 2.394 188 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 188 V C -0.243 175.814 176.094 -0.061 0.000 1.031 188 V CA -0.595 61.661 62.300 -0.072 0.000 0.881 188 V CB 1.582 33.356 31.823 -0.081 0.000 0.982 188 V HN 0.515 nan 8.190 nan 0.000 0.451 189 V N 4.171 124.058 119.914 -0.045 0.000 2.419 189 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 189 V C -0.290 175.788 176.094 -0.027 0.000 1.017 189 V CA -0.429 61.848 62.300 -0.038 0.000 0.844 189 V CB 1.553 33.354 31.823 -0.036 0.000 1.011 189 V HN 0.980 nan 8.190 nan 0.000 0.429 190 C N 3.604 122.898 119.300 -0.010 0.000 2.307 190 C HA 0.721 5.181 4.460 -0.000 0.000 0.340 190 C C 0.740 175.752 174.990 0.036 0.000 1.275 190 C CA -0.263 58.760 59.018 0.009 0.000 1.811 190 C CB 0.569 28.324 27.740 0.025 0.000 2.372 190 C HN 0.856 nan 8.230 nan 0.000 0.531 191 S N 3.242 118.959 115.700 0.028 0.000 2.733 191 S HA 0.509 4.979 4.470 -0.000 0.000 0.294 191 S C -1.208 173.420 174.600 0.046 0.000 1.149 191 S CA -0.365 57.861 58.200 0.044 0.000 1.034 191 S CB 0.484 63.698 63.200 0.024 0.000 1.015 191 S HN 0.757 nan 8.310 nan 0.000 0.486 192 E N 2.988 123.226 120.200 0.062 0.000 2.234 192 E HA 0.477 4.827 4.350 -0.000 0.000 0.266 192 E C -1.183 175.456 176.600 0.065 0.000 0.877 192 E CA -0.662 55.775 56.400 0.062 0.000 0.758 192 E CB 2.109 31.859 29.700 0.083 0.000 1.170 192 E HN 0.439 nan 8.360 nan 0.000 0.415 193 V N 1.990 121.931 119.914 0.044 0.000 2.487 193 V HA 0.231 4.351 4.120 -0.000 0.000 0.298 193 V C 1.039 177.166 176.094 0.054 0.000 1.028 193 V CA -0.629 61.695 62.300 0.039 0.000 0.860 193 V CB 1.630 33.425 31.823 -0.047 0.000 0.991 193 V HN 0.831 nan 8.190 nan 0.000 0.427 194 T N 0.405 115.018 114.554 0.099 0.000 3.235 194 T HA 0.164 4.514 4.350 -0.000 0.000 0.251 194 T C 1.493 176.278 174.700 0.142 0.000 1.060 194 T CA 0.556 62.712 62.100 0.093 0.000 0.949 194 T CB 0.348 69.300 68.868 0.139 0.000 1.020 194 T HN 0.718 nan 8.240 nan 0.000 0.564 195 A N 1.148 124.042 122.820 0.123 0.000 2.019 195 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 195 A C 2.304 179.957 177.584 0.116 0.000 1.164 195 A CA 1.170 53.294 52.037 0.145 0.000 0.644 195 A CB -0.762 18.298 19.000 0.101 0.000 0.805 195 A HN 0.488 nan 8.150 nan 0.000 0.449 196 V N 0.189 120.142 119.914 0.065 0.000 2.667 196 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 196 V C 2.649 178.774 176.094 0.052 0.000 1.065 196 V CA 2.130 64.454 62.300 0.039 0.000 1.083 196 V CB -0.942 30.883 31.823 0.003 0.000 0.692 196 V HN 0.835 nan 8.190 nan 0.000 0.468 197 T N -3.542 111.060 114.554 0.080 0.000 3.014 197 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 197 T C 0.557 175.331 174.700 0.124 0.000 1.060 197 T CA -0.318 61.829 62.100 0.079 0.000 1.040 197 T CB -0.339 68.560 68.868 0.052 0.000 0.971 197 T HN 0.177 nan 8.240 nan 0.000 0.497 198 F N 4.804 124.794 119.950 0.066 0.000 2.612 198 F HA 0.298 4.825 4.527 -0.000 0.000 0.389 198 F C 0.696 176.546 175.800 0.085 0.000 1.055 198 F CA -0.336 57.737 58.000 0.122 0.000 1.232 198 F CB 0.368 39.465 39.000 0.161 0.000 1.044 198 F HN 0.342 nan 8.300 nan 0.000 0.560 199 R N 4.173 124.537 120.500 -0.226 0.000 2.752 199 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 199 R C -0.395 175.774 176.300 -0.219 0.000 1.026 199 R CA -0.878 55.145 56.100 -0.128 0.000 0.901 199 R CB 0.444 30.660 30.300 -0.140 0.000 1.243 199 R HN 0.728 nan 8.270 nan 0.000 0.463 200 G N 0.826 109.564 108.800 -0.103 0.000 2.684 200 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 200 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 200 G C -2.192 172.653 174.900 -0.092 0.000 1.219 200 G CA -1.069 43.906 45.100 -0.208 0.000 0.901 200 G HN 0.535 nan 8.290 nan 0.000 0.548 201 P HA 0.314 nan 4.420 nan 0.000 0.282 201 P C -0.852 176.339 177.300 -0.182 0.000 1.249 201 P CA -0.280 62.676 63.100 -0.239 0.000 0.806 201 P CB 1.910 33.288 31.700 -0.537 0.000 0.984 202 S N 0.994 116.575 115.700 -0.199 0.000 2.677 202 S HA 0.255 4.725 4.470 -0.000 0.000 0.283 202 S C 0.775 175.279 174.600 -0.160 0.000 1.159 202 S CA -0.601 57.425 58.200 -0.290 0.000 1.001 202 S CB 0.600 63.353 63.200 -0.745 0.000 1.032 202 S HN 0.492 nan 8.310 nan 0.000 0.487 203 D N 3.457 123.792 120.400 -0.108 0.000 2.263 203 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 203 D C 1.366 177.588 176.300 -0.129 0.000 0.971 203 D CA 1.794 55.753 54.000 -0.068 0.000 0.867 203 D CB -0.627 40.157 40.800 -0.026 0.000 0.929 203 D HN 0.577 nan 8.370 nan 0.000 0.492 204 T N -3.410 110.991 114.554 -0.255 0.000 3.144 204 T HA 0.108 4.458 4.350 -0.000 0.000 0.249 204 T C -0.149 174.132 174.700 -0.699 0.000 1.089 204 T CA -0.214 61.636 62.100 -0.417 0.000 0.989 204 T CB -0.617 67.958 68.868 -0.489 0.000 0.992 204 T HN 0.279 nan 8.240 nan 0.000 0.540 205 H N 0.189 119.204 119.070 -0.091 0.000 2.439 205 H HA 0.452 5.008 4.556 -0.000 0.000 0.228 205 H C 0.689 176.020 175.328 0.006 0.000 1.423 205 H CA -0.514 55.520 56.048 -0.022 0.000 1.386 205 H CB 0.251 29.994 29.762 -0.032 0.000 1.641 205 H HN 0.045 nan 8.280 nan 0.000 0.508 206 L N 0.508 121.779 121.223 0.080 0.000 2.201 206 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 206 L C 1.899 178.845 176.870 0.127 0.000 1.105 206 L CA 1.114 56.010 54.840 0.094 0.000 0.775 206 L CB -0.078 42.021 42.059 0.065 0.000 0.913 206 L HN 0.611 nan 8.230 nan 0.000 0.440 207 D N -1.124 119.360 120.400 0.141 0.000 2.117 207 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 207 D C 2.158 178.551 176.300 0.154 0.000 0.987 207 D CA 1.514 55.602 54.000 0.147 0.000 0.829 207 D CB -0.458 40.440 40.800 0.162 0.000 0.961 207 D HN 0.152 nan 8.370 nan 0.000 0.460 208 S N -0.537 115.264 115.700 0.169 0.000 2.368 208 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 208 S C 1.871 176.558 174.600 0.146 0.000 1.030 208 S CA 0.646 58.942 58.200 0.160 0.000 0.999 208 S CB -0.489 62.846 63.200 0.226 0.000 0.844 208 S HN 0.218 nan 8.310 nan 0.000 0.459 209 L N 1.604 122.914 121.223 0.144 0.000 2.012 209 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 209 L C 2.402 179.402 176.870 0.216 0.000 1.073 209 L CA 1.660 56.584 54.840 0.140 0.000 0.748 209 L CB -0.947 41.208 42.059 0.159 0.000 0.891 209 L HN 0.212 nan 8.230 nan 0.000 0.431 210 V N -0.096 119.931 119.914 0.188 0.000 2.287 210 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 210 V C 2.615 178.796 176.094 0.144 0.000 1.053 210 V CA 1.898 64.292 62.300 0.157 0.000 1.027 210 V CB -1.564 30.323 31.823 0.106 0.000 0.646 210 V HN 0.659 nan 8.190 nan 0.000 0.447 211 G N -0.512 108.387 108.800 0.166 0.000 2.574 211 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.220 211 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.220 211 G C 1.384 176.451 174.900 0.279 0.000 1.173 211 G CA 1.077 46.337 45.100 0.266 0.000 0.772 211 G HN 0.514 nan 8.290 nan 0.000 0.585 212 Q N 0.364 120.270 119.800 0.177 0.000 2.226 212 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 212 Q C 2.791 178.966 176.000 0.291 0.000 0.975 212 Q CA 1.311 57.180 55.803 0.109 0.000 0.866 212 Q CB -0.558 28.049 28.738 -0.219 0.000 0.915 212 Q HN 0.540 nan 8.270 nan 0.000 0.440 213 A N -0.053 122.968 122.820 0.335 0.000 2.067 213 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 213 A C 1.984 179.521 177.584 -0.078 0.000 1.156 213 A CA 0.600 52.679 52.037 0.070 0.000 0.683 213 A CB -0.079 18.898 19.000 -0.040 0.000 0.808 213 A HN 0.288 nan 8.150 nan 0.000 0.455 214 L N -2.743 118.451 121.223 -0.048 0.000 2.467 214 L HA 0.312 4.652 4.340 -0.000 0.000 0.213 214 L C 0.058 176.802 176.870 -0.209 0.000 1.053 214 L CA -0.288 54.442 54.840 -0.184 0.000 0.847 214 L CB -0.093 41.777 42.059 -0.315 0.000 1.075 214 L HN 0.191 nan 8.230 nan 0.000 0.479 215 F N 0.740 120.647 119.950 -0.072 0.000 2.399 215 F HA 0.516 5.043 4.527 -0.000 0.000 0.342 215 F C 0.930 176.710 175.800 -0.035 0.000 1.106 215 F CA -0.157 57.811 58.000 -0.054 0.000 1.196 215 F CB 1.083 40.055 39.000 -0.047 0.000 1.163 215 F HN -0.174 nan 8.300 nan 0.000 0.547 216 G N 1.463 110.385 108.800 0.203 0.000 2.672 216 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 216 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 216 G C -1.959 173.027 174.900 0.144 0.000 1.375 216 G CA -0.855 44.322 45.100 0.129 0.000 0.890 216 G HN 0.373 nan 8.290 nan 0.000 0.476 217 D N -0.757 119.732 120.400 0.149 0.000 2.253 217 D HA 0.687 5.327 4.640 -0.000 0.000 0.249 217 D C 0.477 176.834 176.300 0.094 0.000 1.049 217 D CA 0.410 54.490 54.000 0.133 0.000 0.929 217 D CB 1.792 42.690 40.800 0.163 0.000 1.176 217 D HN 0.843 nan 8.370 nan 0.000 0.437 218 G N -1.197 107.648 108.800 0.075 0.000 2.429 218 G HA2 0.586 4.545 3.960 -0.000 0.000 0.300 218 G HA3 0.586 4.545 3.960 -0.000 0.000 0.300 218 G C -1.845 173.163 174.900 0.181 0.000 1.598 218 G CA -0.448 44.703 45.100 0.084 0.000 0.863 218 G HN 0.560 nan 8.290 nan 0.000 0.614 219 A N -0.302 122.673 122.820 0.258 0.000 2.401 219 A HA 1.076 5.396 4.320 -0.000 0.000 0.310 219 A C 0.010 177.677 177.584 0.139 0.000 1.075 219 A CA 0.010 52.157 52.037 0.184 0.000 0.746 219 A CB 1.802 20.846 19.000 0.072 0.000 1.277 219 A HN 2.456 nan 8.150 nan 0.000 0.425 220 A N 0.348 123.202 122.820 0.057 0.000 2.414 220 A HA 0.907 5.227 4.320 -0.000 0.000 0.306 220 A C -0.322 177.206 177.584 -0.093 0.000 1.054 220 A CA 0.033 51.991 52.037 -0.131 0.000 0.724 220 A CB 1.441 20.368 19.000 -0.122 0.000 1.267 220 A HN 2.430 nan 8.150 nan 0.000 0.418 221 A N 1.742 124.489 122.820 -0.122 0.000 2.414 221 A HA 0.800 5.120 4.320 -0.000 0.000 0.306 221 A C -1.085 176.438 177.584 -0.101 0.000 1.054 221 A CA -0.406 51.576 52.037 -0.092 0.000 0.724 221 A CB 0.926 19.878 19.000 -0.080 0.000 1.267 221 A HN 0.905 nan 8.150 nan 0.000 0.418 222 L N 2.278 123.441 121.223 -0.100 0.000 2.354 222 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 222 L C -0.880 175.886 176.870 -0.173 0.000 1.008 222 L CA -0.861 53.911 54.840 -0.114 0.000 0.819 222 L CB 1.889 43.892 42.059 -0.093 0.000 1.339 222 L HN 0.461 nan 8.230 nan 0.000 0.420 223 I N 2.639 123.067 120.570 -0.237 0.000 2.378 223 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 223 I C -0.350 175.580 176.117 -0.312 0.000 0.992 223 I CA -0.506 60.543 61.300 -0.418 0.000 1.154 223 I CB 1.888 39.397 38.000 -0.819 0.000 1.315 223 I HN 0.211 nan 8.210 nan 0.000 0.448 224 V N 4.982 124.725 119.914 -0.286 0.000 2.540 224 V HA 0.947 5.067 4.120 -0.000 0.000 0.302 224 V C 0.254 176.240 176.094 -0.181 0.000 1.035 224 V CA -0.432 61.755 62.300 -0.188 0.000 0.873 224 V CB 1.932 33.667 31.823 -0.147 0.000 0.992 224 V HN 0.977 nan 8.190 nan 0.000 0.428 225 G N 2.119 110.848 108.800 -0.118 0.000 2.667 225 G HA2 0.570 4.530 3.960 -0.000 0.000 0.294 225 G HA3 0.570 4.530 3.960 -0.000 0.000 0.294 225 G C -1.122 173.757 174.900 -0.034 0.000 1.467 225 G CA -0.453 44.601 45.100 -0.076 0.000 0.852 225 G HN 0.585 nan 8.290 nan 0.000 0.521 226 S N 0.076 115.762 115.700 -0.022 0.000 2.713 226 S HA 0.527 4.997 4.470 -0.000 0.000 0.283 226 S C -0.394 174.216 174.600 0.017 0.000 1.161 226 S CA -0.406 57.791 58.200 -0.005 0.000 0.999 226 S CB 0.937 64.131 63.200 -0.009 0.000 1.039 226 S HN 0.715 nan 8.310 nan 0.000 0.548 227 D N 1.438 121.850 120.400 0.020 0.000 2.802 227 D HA -0.098 4.542 4.640 -0.000 0.000 0.229 227 D C -2.391 173.932 176.300 0.040 0.000 1.203 227 D CA 0.222 54.238 54.000 0.026 0.000 0.712 227 D CB -1.513 39.303 40.800 0.027 0.000 0.973 227 D HN 0.237 nan 8.370 nan 0.000 0.407 228 P HA 0.015 nan 4.420 nan 0.000 0.267 228 P C 0.199 177.529 177.300 0.051 0.000 1.201 228 P CA -0.377 62.761 63.100 0.062 0.000 0.775 228 P CB 0.658 32.389 31.700 0.051 0.000 0.854 229 V N 4.210 124.159 119.914 0.058 0.000 2.427 229 V HA 0.160 4.280 4.120 -0.000 0.000 0.268 229 V C -1.955 174.152 176.094 0.021 0.000 1.046 229 V CA -1.550 60.770 62.300 0.033 0.000 0.970 229 V CB 0.280 32.119 31.823 0.027 0.000 1.001 229 V HN 0.548 nan 8.190 nan 0.000 0.476 230 P HA 0.121 nan 4.420 nan 0.000 0.264 230 P C 0.475 177.773 177.300 -0.003 0.000 1.193 230 P CA 0.230 63.333 63.100 0.004 0.000 0.763 230 P CB 0.255 31.955 31.700 0.001 0.000 0.810 231 E N 0.711 120.907 120.200 -0.006 0.000 3.801 231 E HA -0.208 4.142 4.350 -0.000 0.000 0.319 231 E C 0.498 177.088 176.600 -0.017 0.000 0.784 231 E CA 0.390 56.782 56.400 -0.013 0.000 1.183 231 E CB -0.900 28.792 29.700 -0.014 0.000 1.601 231 E HN 0.407 nan 8.360 nan 0.000 0.441 232 I N -0.221 120.341 120.570 -0.014 0.000 3.739 232 I HA 0.125 4.295 4.170 -0.000 0.000 0.272 232 I C 0.837 176.940 176.117 -0.024 0.000 1.167 232 I CA 0.527 61.809 61.300 -0.030 0.000 1.386 232 I CB 0.022 38.001 38.000 -0.035 0.000 1.490 232 I HN -0.023 nan 8.210 nan 0.000 0.452 233 E N 2.235 122.446 120.200 0.020 0.000 2.248 233 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 233 E C -0.107 176.532 176.600 0.066 0.000 1.008 233 E CA -0.409 56.044 56.400 0.088 0.000 0.856 233 E CB 1.859 31.657 29.700 0.162 0.000 1.120 233 E HN 0.002 nan 8.360 nan 0.000 0.397 234 K N 3.416 123.862 120.400 0.078 0.000 2.616 234 K HA 0.323 4.643 4.320 -0.000 0.000 0.241 234 K C -2.800 173.803 176.600 0.005 0.000 0.961 234 K CA -2.057 54.244 56.287 0.023 0.000 0.942 234 K CB 1.171 33.675 32.500 0.008 0.000 1.153 234 K HN 0.123 nan 8.250 nan 0.000 0.452 235 P HA 0.003 nan 4.420 nan 0.000 0.264 235 P C 0.002 177.239 177.300 -0.105 0.000 1.183 235 P CA 0.132 63.208 63.100 -0.039 0.000 0.763 235 P CB 0.630 32.308 31.700 -0.037 0.000 0.807 236 I N 0.774 121.266 120.570 -0.130 0.000 3.565 236 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 236 I C 0.143 175.916 176.117 -0.573 0.000 1.193 236 I CA 0.630 61.736 61.300 -0.323 0.000 1.402 236 I CB 0.190 38.046 38.000 -0.239 0.000 1.284 236 I HN 0.180 nan 8.210 nan 0.000 0.454 237 F N 0.561 120.493 119.950 -0.030 0.000 2.628 237 F HA 0.393 4.920 4.527 -0.000 0.000 0.309 237 F C -0.639 175.164 175.800 0.004 0.000 1.108 237 F CA -0.885 57.112 58.000 -0.004 0.000 0.971 237 F CB 1.660 40.681 39.000 0.036 0.000 1.279 237 F HN -0.196 nan 8.300 nan 0.000 0.441 238 E N 2.778 123.110 120.200 0.221 0.000 2.183 238 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 238 E C -0.973 175.709 176.600 0.137 0.000 0.919 238 E CA -0.855 55.620 56.400 0.126 0.000 0.781 238 E CB 2.377 32.117 29.700 0.068 0.000 1.140 238 E HN 0.478 nan 8.360 nan 0.000 0.402 239 M N 2.368 122.020 119.600 0.088 0.000 2.233 239 M HA 0.183 4.663 4.480 -0.000 0.000 0.355 239 M C 0.195 176.552 176.300 0.094 0.000 1.191 239 M CA -0.165 55.177 55.300 0.071 0.000 1.101 239 M CB 1.418 34.026 32.600 0.013 0.000 1.592 239 M HN 0.419 nan 8.290 nan 0.000 0.461 240 V N 2.092 122.087 119.914 0.136 0.000 3.250 240 V HA 0.237 4.357 4.120 -0.000 0.000 0.240 240 V C -0.683 175.530 176.094 0.198 0.000 1.275 240 V CA 0.165 62.574 62.300 0.183 0.000 1.206 240 V CB 0.770 32.776 31.823 0.304 0.000 0.976 240 V HN 0.904 nan 8.190 nan 0.000 0.467 241 W N 0.263 121.512 121.300 -0.084 0.000 3.363 241 W HA 0.555 5.215 4.660 -0.000 0.000 0.306 241 W C -0.945 175.478 176.519 -0.160 0.000 1.253 241 W CA 0.089 57.356 57.345 -0.131 0.000 1.195 241 W CB 1.486 30.829 29.460 -0.194 0.000 1.366 241 W HN 0.062 nan 8.180 nan 0.000 0.551 242 T N 1.419 115.519 114.554 -0.756 0.000 2.864 242 T HA 0.937 5.287 4.350 -0.000 0.000 0.299 242 T C -0.972 172.996 174.700 -1.219 0.000 1.166 242 T CA -0.381 61.289 62.100 -0.716 0.000 1.007 242 T CB 1.642 70.272 68.868 -0.397 0.000 1.219 242 T HN 1.426 nan 8.240 nan 0.000 0.506 243 A N 0.720 123.090 122.820 -0.749 0.000 2.612 243 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 243 A C -1.475 175.953 177.584 -0.259 0.000 1.075 243 A CA -0.837 50.864 52.037 -0.559 0.000 0.680 243 A CB 1.970 20.670 19.000 -0.500 0.000 1.279 243 A HN 1.004 nan 8.150 nan 0.000 0.411 244 Q N 0.498 120.177 119.800 -0.202 0.000 2.305 244 Q HA 0.679 5.019 4.340 -0.000 0.000 0.271 244 Q C -1.340 174.590 176.000 -0.116 0.000 1.046 244 Q CA -0.290 55.419 55.803 -0.158 0.000 0.798 244 Q CB 2.288 30.916 28.738 -0.183 0.000 1.286 244 Q HN 0.880 nan 8.270 nan 0.000 0.435 245 T N 2.988 117.488 114.554 -0.091 0.000 2.864 245 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 245 T C -1.314 173.346 174.700 -0.067 0.000 1.166 245 T CA -0.468 61.597 62.100 -0.057 0.000 1.007 245 T CB 1.060 69.926 68.868 -0.003 0.000 1.219 245 T HN 0.545 nan 8.240 nan 0.000 0.506 246 I N 2.779 123.322 120.570 -0.045 0.000 2.362 246 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 246 I C 0.701 176.815 176.117 -0.005 0.000 0.994 246 I CA -0.972 60.309 61.300 -0.032 0.000 1.158 246 I CB 1.492 39.474 38.000 -0.030 0.000 1.315 246 I HN 0.758 nan 8.210 nan 0.000 0.451 247 A N 9.004 131.827 122.820 0.006 0.000 2.483 247 A HA 0.435 4.755 4.320 -0.000 0.000 0.238 247 A C -2.253 175.336 177.584 0.009 0.000 1.070 247 A CA -0.888 51.155 52.037 0.010 0.000 0.770 247 A CB -0.517 18.488 19.000 0.010 0.000 1.008 247 A HN 0.437 nan 8.150 nan 0.000 0.497 248 P HA 0.127 nan 4.420 nan 0.000 0.272 248 P C -0.595 176.711 177.300 0.010 0.000 1.230 248 P CA 0.042 63.147 63.100 0.009 0.000 0.788 248 P CB 0.262 31.967 31.700 0.008 0.000 0.949 249 D N -0.497 119.910 120.400 0.012 0.000 2.751 249 D HA -0.134 4.506 4.640 -0.000 0.000 0.233 249 D C 0.163 176.473 176.300 0.018 0.000 1.149 249 D CA 1.541 55.549 54.000 0.014 0.000 0.682 249 D CB -1.825 38.980 40.800 0.010 0.000 1.068 249 D HN 0.558 nan 8.370 nan 0.000 0.429 250 S N -1.684 114.030 115.700 0.023 0.000 2.846 250 S HA 0.161 4.631 4.470 -0.000 0.000 0.249 250 S C 0.218 174.844 174.600 0.043 0.000 1.028 250 S CA -0.620 57.599 58.200 0.032 0.000 1.043 250 S CB 0.968 64.187 63.200 0.031 0.000 0.990 250 S HN 0.236 nan 8.310 nan 0.000 0.564 251 E N 1.461 121.684 120.200 0.038 0.000 2.415 251 E HA 0.396 4.746 4.350 -0.000 0.000 0.260 251 E C 1.245 177.878 176.600 0.055 0.000 1.016 251 E CA 1.185 57.612 56.400 0.045 0.000 0.924 251 E CB -0.306 29.415 29.700 0.036 0.000 0.961 251 E HN 0.641 nan 8.360 nan 0.000 0.459 252 G N 2.947 111.788 108.800 0.068 0.000 2.159 252 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.256 252 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.256 252 G C 0.912 175.870 174.900 0.096 0.000 0.977 252 G CA 0.530 45.678 45.100 0.081 0.000 0.652 252 G HN 0.763 nan 8.290 nan 0.000 0.531 253 A N -0.586 122.289 122.820 0.092 0.000 1.902 253 A HA 0.430 4.750 4.320 -0.000 0.000 0.217 253 A C 1.199 178.863 177.584 0.134 0.000 1.181 253 A CA 1.617 53.713 52.037 0.098 0.000 0.623 253 A CB -0.019 19.030 19.000 0.082 0.000 0.818 253 A HN 0.996 nan 8.150 nan 0.000 0.443 254 I N 0.993 121.657 120.570 0.156 0.000 2.476 254 I HA 0.282 4.452 4.170 -0.000 0.000 0.281 254 I C -1.681 174.551 176.117 0.192 0.000 1.040 254 I CA -0.580 60.845 61.300 0.209 0.000 1.094 254 I CB 1.719 39.866 38.000 0.246 0.000 1.219 254 I HN 0.195 nan 8.210 nan 0.000 0.450 255 D N 4.856 125.356 120.400 0.166 0.000 2.490 255 D HA 0.677 5.317 4.640 -0.000 0.000 0.232 255 D C -0.370 175.835 176.300 -0.159 0.000 1.053 255 D CA -0.527 53.475 54.000 0.002 0.000 0.914 255 D CB 3.063 43.795 40.800 -0.112 0.000 1.431 255 D HN 0.578 nan 8.370 nan 0.000 0.483 256 G N 0.362 108.882 108.800 -0.466 0.000 2.732 256 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 256 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 256 G C -1.264 173.248 174.900 -0.645 0.000 1.456 256 G CA -0.533 44.114 45.100 -0.755 0.000 1.050 256 G HN 0.383 nan 8.290 nan 0.000 0.525 257 H N 2.097 121.071 119.070 -0.160 0.000 2.529 257 H HA 0.362 4.918 4.556 -0.000 0.000 0.348 257 H C -0.896 174.354 175.328 -0.129 0.000 1.079 257 H CA -0.832 55.153 56.048 -0.104 0.000 1.198 257 H CB 2.543 32.287 29.762 -0.030 0.000 1.521 257 H HN 0.370 nan 8.280 nan 0.000 0.514 258 L N 4.861 126.085 121.223 0.001 0.000 2.315 258 L HA 0.244 4.584 4.340 -0.000 0.000 0.283 258 L C 0.009 176.866 176.870 -0.023 0.000 1.089 258 L CA 0.003 54.815 54.840 -0.046 0.000 0.833 258 L CB -0.276 41.744 42.059 -0.066 0.000 1.170 258 L HN 0.549 nan 8.230 nan 0.000 0.442 259 R N 3.118 123.601 120.500 -0.028 0.000 2.987 259 R HA 0.339 4.679 4.340 -0.000 0.000 0.248 259 R C 0.636 176.912 176.300 -0.039 0.000 1.264 259 R CA -0.774 55.309 56.100 -0.030 0.000 1.026 259 R CB 0.286 30.573 30.300 -0.022 0.000 1.286 259 R HN 0.484 nan 8.270 nan 0.000 0.483 260 E N 0.744 120.921 120.200 -0.037 0.000 2.209 260 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 260 E C 1.032 177.608 176.600 -0.040 0.000 0.993 260 E CA 1.659 58.037 56.400 -0.036 0.000 0.819 260 E CB 0.062 29.743 29.700 -0.031 0.000 0.745 260 E HN 0.571 nan 8.360 nan 0.000 0.477 261 A N 0.456 123.244 122.820 -0.053 0.000 2.345 261 A HA 0.439 4.759 4.320 -0.000 0.000 0.225 261 A C 0.899 178.439 177.584 -0.074 0.000 1.243 261 A CA 0.633 52.627 52.037 -0.071 0.000 0.875 261 A CB 0.016 18.952 19.000 -0.107 0.000 0.929 261 A HN 0.282 nan 8.150 nan 0.000 0.502 262 G N -0.897 107.868 108.800 -0.058 0.000 2.472 262 G HA2 0.075 4.035 3.960 -0.000 0.000 0.205 262 G HA3 0.075 4.035 3.960 -0.000 0.000 0.205 262 G C -0.576 174.281 174.900 -0.072 0.000 1.270 262 G CA -0.247 44.822 45.100 -0.052 0.000 0.974 262 G HN 1.213 nan 8.290 nan 0.000 0.542 263 L N 1.845 123.017 121.223 -0.084 0.000 2.261 263 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 263 L C 1.028 177.794 176.870 -0.174 0.000 1.059 263 L CA 0.486 55.233 54.840 -0.155 0.000 0.816 263 L CB 0.765 42.721 42.059 -0.172 0.000 1.191 263 L HN 1.192 nan 8.230 nan 0.000 0.431 264 T N 1.785 116.219 114.554 -0.201 0.000 2.771 264 T HA 0.556 4.906 4.350 -0.000 0.000 0.281 264 T C -0.242 174.229 174.700 -0.381 0.000 0.982 264 T CA -0.397 61.567 62.100 -0.226 0.000 0.978 264 T CB 0.452 69.213 68.868 -0.179 0.000 0.930 264 T HN 0.284 nan 8.240 nan 0.000 0.447 265 F N 2.363 122.113 119.950 -0.334 0.000 2.399 265 F HA 0.431 4.958 4.527 -0.000 0.000 0.334 265 F C 0.997 176.548 175.800 -0.414 0.000 1.097 265 F CA -0.550 57.304 58.000 -0.243 0.000 1.076 265 F CB 1.313 40.247 39.000 -0.110 0.000 1.162 265 F HN 0.616 nan 8.300 nan 0.000 0.495 266 H N 5.212 124.402 119.070 0.201 0.000 3.013 266 H HA 0.317 4.872 4.556 -0.000 0.000 0.326 266 H C -1.159 174.270 175.328 0.168 0.000 0.973 266 H CA -0.647 55.502 56.048 0.168 0.000 1.369 266 H CB 1.608 31.443 29.762 0.122 0.000 1.598 266 H HN 0.412 nan 8.280 nan 0.000 0.518 267 L N 4.631 126.003 121.223 0.248 0.000 2.259 267 L HA 0.203 4.543 4.340 -0.000 0.000 0.288 267 L C 0.745 177.711 176.870 0.160 0.000 1.051 267 L CA -0.176 54.777 54.840 0.188 0.000 0.824 267 L CB 0.615 42.764 42.059 0.149 0.000 1.206 267 L HN 0.478 nan 8.230 nan 0.000 0.429 268 L N 3.430 124.739 121.223 0.143 0.000 2.872 268 L HA 0.399 4.739 4.340 -0.000 0.000 0.245 268 L C 0.395 177.314 176.870 0.082 0.000 1.211 268 L CA 0.045 54.953 54.840 0.114 0.000 1.013 268 L CB -0.218 41.907 42.059 0.110 0.000 1.326 268 L HN 0.585 nan 8.230 nan 0.000 0.525 269 K N -0.724 119.720 120.400 0.074 0.000 2.303 269 K HA 0.219 4.539 4.320 -0.000 0.000 0.258 269 K C -1.332 175.292 176.600 0.040 0.000 0.846 269 K CA -0.828 55.489 56.287 0.051 0.000 0.686 269 K CB 0.933 33.461 32.500 0.046 0.000 1.425 269 K HN -0.201 nan 8.250 nan 0.000 0.345 270 D N 1.611 122.025 120.400 0.023 0.000 2.518 270 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 270 D C 0.645 176.942 176.300 -0.005 0.000 1.138 270 D CA -0.147 53.858 54.000 0.008 0.000 0.964 270 D CB 0.622 41.421 40.800 -0.002 0.000 1.011 270 D HN 0.312 nan 8.370 nan 0.000 0.517 271 V N 4.568 124.482 119.914 0.001 0.000 2.231 271 V HA -0.196 3.923 4.120 -0.000 0.000 0.248 271 V C -0.610 175.439 176.094 -0.075 0.000 1.054 271 V CA 1.796 64.083 62.300 -0.021 0.000 1.015 271 V CB -1.310 30.519 31.823 0.010 0.000 0.638 271 V HN 0.477 nan 8.190 nan 0.000 0.444 272 P HA -0.155 nan 4.420 nan 0.000 0.216 272 P C 1.646 178.881 177.300 -0.109 0.000 1.153 272 P CA 2.061 65.097 63.100 -0.106 0.000 0.858 272 P CB -0.351 31.305 31.700 -0.074 0.000 0.789 273 G N -1.072 107.685 108.800 -0.072 0.000 2.448 273 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 273 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 273 G C 1.503 176.362 174.900 -0.069 0.000 1.135 273 G CA 0.271 45.333 45.100 -0.063 0.000 0.784 273 G HN 0.237 nan 8.290 nan 0.000 0.543 274 I N 0.356 120.884 120.570 -0.070 0.000 2.286 274 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 274 I C 2.689 178.740 176.117 -0.111 0.000 1.104 274 I CA 0.315 61.576 61.300 -0.065 0.000 1.397 274 I CB -0.085 37.892 38.000 -0.038 0.000 1.072 274 I HN 0.007 nan 8.210 nan 0.000 0.417 275 V N 0.816 120.615 119.914 -0.192 0.000 2.261 275 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 275 V C 2.696 178.648 176.094 -0.237 0.000 1.047 275 V CA 2.291 64.398 62.300 -0.320 0.000 1.015 275 V CB -0.945 30.485 31.823 -0.654 0.000 0.642 275 V HN 0.600 nan 8.190 nan 0.000 0.446 276 S N -0.105 115.481 115.700 -0.191 0.000 2.382 276 S HA -0.258 4.212 4.470 -0.000 0.000 0.228 276 S C 2.010 176.559 174.600 -0.085 0.000 1.027 276 S CA 1.636 59.757 58.200 -0.131 0.000 0.991 276 S CB -0.474 62.660 63.200 -0.109 0.000 0.823 276 S HN 0.584 nan 8.310 nan 0.000 0.469 277 K N 0.986 121.342 120.400 -0.073 0.000 2.211 277 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 277 K C 1.325 177.902 176.600 -0.037 0.000 1.050 277 K CA 1.119 57.380 56.287 -0.044 0.000 0.945 277 K CB -0.177 32.302 32.500 -0.034 0.000 0.732 277 K HN 0.492 nan 8.250 nan 0.000 0.451 278 N N 0.384 119.051 118.700 -0.055 0.000 2.205 278 N HA -0.005 4.735 4.740 -0.000 0.000 0.201 278 N C 1.396 176.877 175.510 -0.049 0.000 1.128 278 N CA 0.150 53.178 53.050 -0.037 0.000 0.867 278 N CB 0.435 38.905 38.487 -0.028 0.000 0.996 278 N HN 0.059 nan 8.380 nan 0.000 0.503 279 I N 1.314 121.828 120.570 -0.093 0.000 2.493 279 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 279 I C 1.990 178.069 176.117 -0.063 0.000 1.160 279 I CA 1.298 62.516 61.300 -0.137 0.000 1.445 279 I CB -0.106 37.787 38.000 -0.179 0.000 1.086 279 I HN -0.028 nan 8.210 nan 0.000 0.433 280 T N 0.309 114.851 114.554 -0.021 0.000 2.746 280 T HA -0.244 4.105 4.350 -0.000 0.000 0.267 280 T C 1.933 176.648 174.700 0.024 0.000 1.039 280 T CA 1.737 63.842 62.100 0.007 0.000 1.142 280 T CB -0.203 68.698 68.868 0.056 0.000 0.866 280 T HN 0.359 nan 8.240 nan 0.000 0.444 281 K N 1.062 121.480 120.400 0.030 0.000 2.063 281 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 281 K C 2.426 179.066 176.600 0.067 0.000 1.048 281 K CA 1.340 57.655 56.287 0.046 0.000 0.928 281 K CB -0.340 32.183 32.500 0.038 0.000 0.713 281 K HN 0.265 nan 8.250 nan 0.000 0.442 282 A N 1.479 124.349 122.820 0.084 0.000 1.883 282 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 282 A C 2.166 179.849 177.584 0.165 0.000 1.186 282 A CA 1.531 53.670 52.037 0.171 0.000 0.624 282 A CB -0.734 18.416 19.000 0.249 0.000 0.822 282 A HN 0.350 nan 8.150 nan 0.000 0.444 283 L N -0.317 120.973 121.223 0.112 0.000 2.012 283 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 283 L C 2.723 179.652 176.870 0.099 0.000 1.073 283 L CA 1.781 56.645 54.840 0.041 0.000 0.748 283 L CB -0.591 41.179 42.059 -0.480 0.000 0.891 283 L HN 0.470 nan 8.230 nan 0.000 0.431 284 V N -1.938 118.026 119.914 0.083 0.000 2.548 284 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 284 V C 2.138 178.220 176.094 -0.020 0.000 1.055 284 V CA 1.771 64.130 62.300 0.100 0.000 1.065 284 V CB -0.243 31.646 31.823 0.110 0.000 0.681 284 V HN 0.525 nan 8.190 nan 0.000 0.462 285 E N 0.313 120.493 120.200 -0.034 0.000 2.150 285 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 285 E C 2.146 178.435 176.600 -0.519 0.000 0.985 285 E CA 1.308 57.643 56.400 -0.109 0.000 0.814 285 E CB -0.203 29.552 29.700 0.092 0.000 0.752 285 E HN 0.759 nan 8.360 nan 0.000 0.466 286 A N -0.191 122.258 122.820 -0.617 0.000 1.874 286 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 286 A C 1.563 178.475 177.584 -1.119 0.000 1.189 286 A CA 0.901 52.153 52.037 -1.309 0.000 0.615 286 A CB -0.303 18.091 19.000 -1.010 0.000 0.830 286 A HN 0.296 nan 8.150 nan 0.000 0.443 287 F N -1.322 118.386 119.950 -0.404 0.000 2.694 287 F HA 0.220 4.747 4.527 -0.000 0.000 0.292 287 F C 1.988 177.631 175.800 -0.262 0.000 1.121 287 F CA 0.533 58.339 58.000 -0.323 0.000 1.352 287 F CB 0.086 39.014 39.000 -0.121 0.000 1.107 287 F HN 0.185 nan 8.300 nan 0.000 0.597 288 E N 1.448 121.611 120.200 -0.061 0.000 2.085 288 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 288 E C -0.763 175.754 176.600 -0.138 0.000 0.994 288 E CA 1.624 57.982 56.400 -0.069 0.000 0.801 288 E CB -1.209 28.462 29.700 -0.048 0.000 0.743 288 E HN 0.141 nan 8.360 nan 0.000 0.453 289 P HA -0.081 nan 4.420 nan 0.000 0.228 289 P C 0.514 177.663 177.300 -0.252 0.000 1.151 289 P CA 0.968 63.925 63.100 -0.239 0.000 0.770 289 P CB 0.103 31.613 31.700 -0.317 0.000 0.786 290 L N -2.633 118.414 121.223 -0.294 0.000 2.640 290 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 290 L C 1.353 178.094 176.870 -0.214 0.000 1.123 290 L CA 0.476 55.112 54.840 -0.339 0.000 0.900 290 L CB -0.674 41.032 42.059 -0.589 0.000 1.146 290 L HN 0.090 nan 8.230 nan 0.000 0.484 291 G N 2.118 110.834 108.800 -0.141 0.000 2.153 291 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 291 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 291 G C 0.032 174.884 174.900 -0.080 0.000 0.994 291 G CA 0.612 45.659 45.100 -0.089 0.000 0.698 291 G HN 0.390 nan 8.290 nan 0.000 0.521 292 I N -0.464 120.061 120.570 -0.076 0.000 2.377 292 I HA 0.787 4.957 4.170 -0.000 0.000 0.293 292 I C 0.770 176.837 176.117 -0.085 0.000 0.987 292 I CA 0.153 61.401 61.300 -0.087 0.000 1.185 292 I CB 2.052 39.977 38.000 -0.125 0.000 1.341 292 I HN 0.300 nan 8.210 nan 0.000 0.455 293 S N 2.398 117.973 115.700 -0.209 0.000 2.628 293 S HA 0.221 4.691 4.470 -0.000 0.000 0.246 293 S C 0.248 174.388 174.600 -0.767 0.000 1.062 293 S CA -0.167 57.790 58.200 -0.405 0.000 1.028 293 S CB -0.341 62.721 63.200 -0.229 0.000 0.985 293 S HN 0.747 nan 8.310 nan 0.000 0.551 294 D N 1.312 121.430 120.400 -0.470 0.000 2.336 294 D HA 0.190 4.830 4.640 -0.000 0.000 0.249 294 D C -0.182 175.892 176.300 -0.376 0.000 1.213 294 D CA -0.510 53.255 54.000 -0.391 0.000 0.870 294 D CB 0.335 41.032 40.800 -0.171 0.000 1.076 294 D HN 0.224 nan 8.370 nan 0.000 0.483 295 Y N 2.334 122.652 120.300 0.030 0.000 2.529 295 Y HA 0.098 4.648 4.550 -0.000 0.000 0.290 295 Y C 1.747 177.786 175.900 0.232 0.000 1.177 295 Y CA -0.100 58.074 58.100 0.123 0.000 1.305 295 Y CB -0.312 38.316 38.460 0.279 0.000 1.047 295 Y HN 0.437 nan 8.280 nan 0.000 0.522 296 N N -0.590 118.222 118.700 0.186 0.000 2.422 296 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 296 N C 1.553 177.157 175.510 0.158 0.000 1.080 296 N CA 1.011 54.157 53.050 0.160 0.000 0.893 296 N CB 0.051 38.580 38.487 0.071 0.000 0.973 296 N HN 0.352 nan 8.380 nan 0.000 0.456 297 S N 0.244 116.012 115.700 0.114 0.000 2.605 297 S HA 0.159 4.629 4.470 -0.000 0.000 0.217 297 S C 0.729 175.403 174.600 0.123 0.000 0.958 297 S CA -0.584 57.673 58.200 0.096 0.000 0.919 297 S CB -0.501 62.725 63.200 0.044 0.000 0.780 297 S HN 0.279 nan 8.310 nan 0.000 0.507 298 I N -1.458 119.189 120.570 0.128 0.000 2.846 298 I HA 0.801 4.971 4.170 -0.000 0.000 0.307 298 I C -0.480 175.758 176.117 0.203 0.000 1.053 298 I CA -1.876 59.461 61.300 0.061 0.000 1.050 298 I CB 1.507 39.332 38.000 -0.291 0.000 1.239 298 I HN 0.067 nan 8.210 nan 0.000 0.439 299 F N 0.960 120.999 119.950 0.149 0.000 2.377 299 F HA 0.742 5.269 4.527 -0.000 0.000 0.328 299 F C -1.242 174.657 175.800 0.164 0.000 1.094 299 F CA -0.753 57.377 58.000 0.216 0.000 1.093 299 F CB 0.485 39.593 39.000 0.181 0.000 1.214 299 F HN 0.432 nan 8.300 nan 0.000 0.518 300 W N 3.188 124.642 121.300 0.257 0.000 2.736 300 W HA 0.707 5.367 4.660 -0.000 0.000 0.335 300 W C -1.513 175.109 176.519 0.172 0.000 1.059 300 W CA -0.752 56.684 57.345 0.152 0.000 1.226 300 W CB 2.013 31.569 29.460 0.160 0.000 1.416 300 W HN 0.312 nan 8.180 nan 0.000 0.505 301 I N 3.298 124.049 120.570 0.301 0.000 2.468 301 I HA 0.615 4.785 4.170 -0.000 0.000 0.285 301 I C -0.372 175.915 176.117 0.283 0.000 1.039 301 I CA -0.602 60.835 61.300 0.230 0.000 1.074 301 I CB 1.575 39.620 38.000 0.076 0.000 1.228 301 I HN 0.428 nan 8.210 nan 0.000 0.436 302 A N 5.009 128.031 122.820 0.338 0.000 2.359 302 A HA 0.453 4.773 4.320 -0.000 0.000 0.303 302 A C -0.717 177.020 177.584 0.256 0.000 1.066 302 A CA -0.583 51.685 52.037 0.384 0.000 0.730 302 A CB 0.767 20.136 19.000 0.614 0.000 1.211 302 A HN 0.766 nan 8.150 nan 0.000 0.439 303 H N 4.807 123.881 119.070 0.008 0.000 3.034 303 H HA 0.095 4.651 4.556 -0.000 0.000 0.324 303 H C -2.119 173.346 175.328 0.230 0.000 1.015 303 H CA -0.382 55.710 56.048 0.073 0.000 1.429 303 H CB 1.103 30.847 29.762 -0.031 0.000 1.429 303 H HN 0.369 nan 8.280 nan 0.000 0.585 304 P HA 0.099 nan 4.420 nan 0.000 0.214 304 P C 1.020 178.057 177.300 -0.438 0.000 1.849 304 P CA -0.056 62.884 63.100 -0.267 0.000 1.022 304 P CB -0.130 31.479 31.700 -0.153 0.000 1.912 305 G N 1.750 110.359 108.800 -0.317 0.000 2.547 305 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.221 305 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.221 305 G C 0.723 175.507 174.900 -0.192 0.000 1.140 305 G CA 0.836 45.860 45.100 -0.127 0.000 0.760 305 G HN 0.665 nan 8.290 nan 0.000 0.583 306 G N -2.254 106.460 108.800 -0.142 0.000 2.601 306 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 306 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 306 G C -2.161 172.681 174.900 -0.097 0.000 1.456 306 G CA 0.053 45.072 45.100 -0.133 0.000 0.804 306 G HN -0.120 nan 8.290 nan 0.000 0.499 307 P HA -0.083 nan 4.420 nan 0.000 0.218 307 P C 1.832 179.095 177.300 -0.062 0.000 1.148 307 P CA 1.700 64.758 63.100 -0.069 0.000 0.822 307 P CB 0.232 31.891 31.700 -0.069 0.000 0.784 308 A N 0.068 122.850 122.820 -0.064 0.000 1.969 308 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 308 A C 2.356 179.896 177.584 -0.072 0.000 1.169 308 A CA 1.014 53.014 52.037 -0.061 0.000 0.635 308 A CB -1.356 17.612 19.000 -0.053 0.000 0.810 308 A HN 0.111 nan 8.150 nan 0.000 0.445 309 I N -0.112 120.409 120.570 -0.081 0.000 2.179 309 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 309 I C 2.356 178.419 176.117 -0.090 0.000 1.088 309 I CA 1.230 62.460 61.300 -0.117 0.000 1.357 309 I CB -0.545 37.380 38.000 -0.126 0.000 1.051 309 I HN 0.312 nan 8.210 nan 0.000 0.409 310 L N 0.373 121.568 121.223 -0.045 0.000 2.017 310 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 310 L C 2.259 179.089 176.870 -0.066 0.000 1.073 310 L CA 1.417 56.238 54.840 -0.031 0.000 0.745 310 L CB -0.908 41.141 42.059 -0.016 0.000 0.894 310 L HN 0.279 nan 8.230 nan 0.000 0.432 311 D N -0.161 120.200 120.400 -0.065 0.000 2.117 311 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 311 D C 2.311 178.567 176.300 -0.073 0.000 0.982 311 D CA 1.129 55.089 54.000 -0.067 0.000 0.828 311 D CB -0.158 40.608 40.800 -0.056 0.000 0.967 311 D HN 0.430 nan 8.370 nan 0.000 0.464 312 Q N 0.155 119.910 119.800 -0.075 0.000 2.123 312 Q HA -0.037 4.302 4.340 -0.000 0.000 0.199 312 Q C 2.366 178.315 176.000 -0.086 0.000 0.966 312 Q CA 0.482 56.240 55.803 -0.076 0.000 0.845 312 Q CB 0.222 28.915 28.738 -0.076 0.000 0.907 312 Q HN 0.109 nan 8.270 nan 0.000 0.439 313 V N 1.375 121.227 119.914 -0.102 0.000 2.358 313 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 313 V C 2.254 178.272 176.094 -0.126 0.000 1.047 313 V CA 2.113 64.350 62.300 -0.104 0.000 1.035 313 V CB -0.527 31.241 31.823 -0.093 0.000 0.658 313 V HN 0.459 nan 8.190 nan 0.000 0.452 314 E N 0.031 120.142 120.200 -0.148 0.000 2.058 314 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 314 E C 2.173 178.710 176.600 -0.105 0.000 0.997 314 E CA 1.924 58.224 56.400 -0.167 0.000 0.801 314 E CB -0.205 29.407 29.700 -0.146 0.000 0.746 314 E HN 0.687 nan 8.360 nan 0.000 0.450 315 Q N 0.264 120.017 119.800 -0.078 0.000 2.020 315 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 315 Q C 2.204 178.180 176.000 -0.039 0.000 0.982 315 Q CA 1.916 57.687 55.803 -0.053 0.000 0.838 315 Q CB -0.139 28.571 28.738 -0.048 0.000 0.899 315 Q HN 0.038 nan 8.270 nan 0.000 0.423 316 K N 0.970 121.347 120.400 -0.039 0.000 2.063 316 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 316 K C 1.548 178.154 176.600 0.010 0.000 1.048 316 K CA 1.463 57.739 56.287 -0.018 0.000 0.928 316 K CB -0.218 32.266 32.500 -0.026 0.000 0.713 316 K HN 0.186 nan 8.250 nan 0.000 0.442 317 L N -0.400 120.829 121.223 0.010 0.000 2.509 317 L HA 0.264 4.604 4.340 -0.000 0.000 0.222 317 L C 0.576 177.471 176.870 0.042 0.000 1.123 317 L CA 0.271 55.149 54.840 0.065 0.000 0.856 317 L CB -0.312 41.797 42.059 0.083 0.000 0.985 317 L HN 0.309 nan 8.230 nan 0.000 0.456 318 A N 0.843 123.660 122.820 -0.006 0.000 2.800 318 A HA -0.189 4.131 4.320 -0.000 0.000 0.292 318 A C 0.288 177.854 177.584 -0.029 0.000 1.474 318 A CA 0.282 52.309 52.037 -0.016 0.000 0.744 318 A CB -2.379 16.620 19.000 -0.001 0.000 1.044 318 A HN 0.304 nan 8.150 nan 0.000 0.489 319 L N 0.067 121.241 121.223 -0.083 0.000 2.439 319 L HA 0.183 4.523 4.340 -0.000 0.000 0.269 319 L C 1.221 178.032 176.870 -0.098 0.000 1.179 319 L CA -0.076 54.683 54.840 -0.134 0.000 0.828 319 L CB 0.473 42.336 42.059 -0.326 0.000 1.106 319 L HN 0.449 nan 8.230 nan 0.000 0.467 320 K N 2.997 123.355 120.400 -0.069 0.000 2.319 320 K HA 0.073 4.393 4.320 -0.000 0.000 0.265 320 K C -1.615 174.945 176.600 -0.065 0.000 1.000 320 K CA -1.365 54.894 56.287 -0.047 0.000 0.943 320 K CB 0.208 32.697 32.500 -0.017 0.000 0.950 320 K HN 0.302 nan 8.250 nan 0.000 0.485 321 P HA -0.190 nan 4.420 nan 0.000 0.217 321 P C 0.420 177.698 177.300 -0.037 0.000 1.148 321 P CA 1.363 64.435 63.100 -0.048 0.000 0.828 321 P CB 0.251 31.933 31.700 -0.030 0.000 0.783 322 E N -0.715 119.475 120.200 -0.017 0.000 2.204 322 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 322 E C 1.845 178.457 176.600 0.021 0.000 0.989 322 E CA 0.853 57.259 56.400 0.009 0.000 0.824 322 E CB -0.531 29.183 29.700 0.024 0.000 0.756 322 E HN 0.108 nan 8.360 nan 0.000 0.477 323 K N -0.012 120.380 120.400 -0.013 0.000 2.074 323 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 323 K C 1.437 178.045 176.600 0.013 0.000 1.048 323 K CA 1.036 57.313 56.287 -0.016 0.000 0.926 323 K CB -0.172 32.188 32.500 -0.233 0.000 0.713 323 K HN 0.225 nan 8.250 nan 0.000 0.444 324 M N 1.235 120.812 119.600 -0.037 0.000 2.568 324 M HA 0.030 4.510 4.480 -0.000 0.000 0.226 324 M C 0.736 177.068 176.300 0.054 0.000 1.148 324 M CA 0.249 55.559 55.300 0.018 0.000 1.007 324 M CB -0.834 31.743 32.600 -0.037 0.000 1.651 324 M HN 0.010 nan 8.290 nan 0.000 0.488 325 N N 1.741 120.476 118.700 0.059 0.000 2.069 325 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 325 N C 1.770 177.329 175.510 0.082 0.000 1.031 325 N CA 1.935 55.021 53.050 0.059 0.000 0.852 325 N CB -0.201 38.321 38.487 0.058 0.000 1.018 325 N HN 0.400 nan 8.380 nan 0.000 0.423 326 A N -0.017 122.872 122.820 0.115 0.000 1.902 326 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 326 A C 2.367 180.030 177.584 0.132 0.000 1.181 326 A CA 2.009 54.124 52.037 0.130 0.000 0.623 326 A CB -1.110 17.983 19.000 0.155 0.000 0.818 326 A HN 0.324 nan 8.150 nan 0.000 0.443 327 T N -0.347 114.289 114.554 0.136 0.000 2.684 327 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 327 T C 2.075 176.823 174.700 0.080 0.000 1.036 327 T CA 1.663 63.837 62.100 0.123 0.000 1.148 327 T CB -0.234 68.723 68.868 0.147 0.000 0.863 327 T HN 0.496 nan 8.240 nan 0.000 0.436 328 R N 0.465 121.001 120.500 0.060 0.000 2.115 328 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 328 R C 2.547 178.867 176.300 0.034 0.000 1.111 328 R CA 1.132 57.249 56.100 0.028 0.000 0.976 328 R CB -0.155 30.154 30.300 0.014 0.000 0.870 328 R HN 0.317 nan 8.270 nan 0.000 0.445 329 E N 0.724 120.960 120.200 0.060 0.000 2.077 329 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 329 E C 1.754 178.405 176.600 0.086 0.000 0.989 329 E CA 1.163 57.600 56.400 0.061 0.000 0.800 329 E CB -0.096 29.653 29.700 0.081 0.000 0.746 329 E HN 0.016 nan 8.360 nan 0.000 0.452 330 V N 0.573 120.573 119.914 0.143 0.000 2.358 330 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 330 V C 2.384 178.569 176.094 0.151 0.000 1.047 330 V CA 1.538 63.981 62.300 0.238 0.000 1.035 330 V CB -0.519 31.445 31.823 0.234 0.000 0.658 330 V HN 0.324 nan 8.190 nan 0.000 0.452 331 L N 0.064 121.318 121.223 0.052 0.000 2.046 331 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 331 L C 2.621 179.469 176.870 -0.036 0.000 1.077 331 L CA 2.399 57.228 54.840 -0.017 0.000 0.747 331 L CB -0.797 41.233 42.059 -0.049 0.000 0.896 331 L HN 0.336 nan 8.230 nan 0.000 0.432 332 S N -1.036 114.643 115.700 -0.035 0.000 2.368 332 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 332 S C 1.832 176.364 174.600 -0.115 0.000 1.030 332 S CA 1.368 59.526 58.200 -0.069 0.000 0.999 332 S CB -0.265 62.905 63.200 -0.050 0.000 0.844 332 S HN 0.565 nan 8.310 nan 0.000 0.459 333 E N -0.753 119.355 120.200 -0.152 0.000 2.385 333 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 333 E C 0.372 176.673 176.600 -0.498 0.000 1.013 333 E CA 0.607 56.793 56.400 -0.357 0.000 0.866 333 E CB 0.136 29.508 29.700 -0.548 0.000 0.832 333 E HN 0.782 nan 8.360 nan 0.000 0.500 334 Y N -1.424 118.882 120.300 0.011 0.000 2.563 334 Y HA 0.335 4.885 4.550 -0.000 0.000 0.273 334 Y C 1.178 177.020 175.900 -0.096 0.000 1.034 334 Y CA 0.066 58.163 58.100 -0.004 0.000 1.217 334 Y CB 0.724 39.097 38.460 -0.145 0.000 1.380 334 Y HN 0.033 nan 8.280 nan 0.000 0.568 335 G N 1.842 110.643 108.800 0.002 0.000 2.642 335 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.231 335 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.231 335 G C -0.576 174.259 174.900 -0.107 0.000 1.338 335 G CA -0.246 44.805 45.100 -0.081 0.000 0.883 335 G HN 0.306 nan 8.290 nan 0.000 0.570 336 N N 0.737 119.324 118.700 -0.187 0.000 2.521 336 N HA 0.422 5.162 4.740 -0.000 0.000 0.236 336 N C 1.080 176.549 175.510 -0.068 0.000 1.067 336 N CA -0.238 52.666 53.050 -0.243 0.000 0.939 336 N CB -0.002 38.159 38.487 -0.543 0.000 1.201 336 N HN 0.480 nan 8.380 nan 0.000 0.511 337 M N 2.132 121.728 119.600 -0.008 0.000 2.631 337 M HA 0.059 4.539 4.480 -0.000 0.000 0.241 337 M C 1.046 177.444 176.300 0.163 0.000 1.255 337 M CA -0.197 55.138 55.300 0.058 0.000 0.983 337 M CB -0.504 32.020 32.600 -0.127 0.000 1.580 337 M HN 0.672 nan 8.290 nan 0.000 0.464 338 S N 0.867 116.741 115.700 0.290 0.000 3.949 338 S HA -0.321 4.149 4.470 -0.000 0.000 0.626 338 S C 1.500 176.175 174.600 0.125 0.000 2.168 338 S CA 2.109 60.482 58.200 0.288 0.000 4.124 338 S CB -1.455 61.908 63.200 0.272 0.000 0.220 338 S HN 0.729 nan 8.310 nan 0.000 0.750 339 S N 1.883 117.594 115.700 0.018 0.000 2.402 339 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 339 S C 2.087 176.719 174.600 0.053 0.000 1.030 339 S CA 2.173 60.361 58.200 -0.021 0.000 1.003 339 S CB -1.232 61.937 63.200 -0.052 0.000 0.813 339 S HN 1.752 nan 8.310 nan 0.000 0.477 340 A N 0.324 123.203 122.820 0.097 0.000 2.066 340 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 340 A C 2.449 180.165 177.584 0.220 0.000 1.157 340 A CA 0.994 53.133 52.037 0.170 0.000 0.670 340 A CB -1.512 17.609 19.000 0.202 0.000 0.804 340 A HN 0.681 nan 8.150 nan 0.000 0.453 341 C N -1.457 117.937 119.300 0.157 0.000 2.398 341 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 341 C C 2.669 177.768 174.990 0.182 0.000 1.222 341 C CA 1.526 60.620 59.018 0.127 0.000 1.746 341 C CB -1.173 26.663 27.740 0.160 0.000 2.039 341 C HN 0.450 nan 8.230 nan 0.000 0.470 342 V N 0.866 120.889 119.914 0.182 0.000 2.594 342 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 342 V C 2.129 178.284 176.094 0.102 0.000 1.069 342 V CA 1.958 64.334 62.300 0.126 0.000 1.082 342 V CB -0.357 31.526 31.823 0.100 0.000 0.680 342 V HN 0.582 nan 8.190 nan 0.000 0.469 343 L N -2.169 119.123 121.223 0.116 0.000 2.109 343 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 343 L C 2.350 179.275 176.870 0.092 0.000 1.086 343 L CA 1.337 56.221 54.840 0.073 0.000 0.760 343 L CB -0.709 41.370 42.059 0.035 0.000 0.910 343 L HN 0.250 nan 8.230 nan 0.000 0.437 344 F N 0.710 120.637 119.950 -0.038 0.000 2.171 344 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 344 F C 2.381 178.188 175.800 0.011 0.000 1.090 344 F CA 1.333 59.294 58.000 -0.065 0.000 1.293 344 F CB -0.401 38.496 39.000 -0.170 0.000 1.013 344 F HN -0.086 nan 8.300 nan 0.000 0.486 345 I N -0.374 120.334 120.570 0.230 0.000 2.163 345 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 345 I C 2.320 178.520 176.117 0.139 0.000 1.085 345 I CA 1.339 62.743 61.300 0.173 0.000 1.347 345 I CB -0.643 37.449 38.000 0.152 0.000 1.044 345 I HN 0.105 nan 8.210 nan 0.000 0.408 346 L N 0.130 121.409 121.223 0.094 0.000 2.042 346 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 346 L C 2.275 179.262 176.870 0.194 0.000 1.076 346 L CA 1.392 56.284 54.840 0.086 0.000 0.749 346 L CB -0.652 41.409 42.059 0.002 0.000 0.893 346 L HN 0.291 nan 8.230 nan 0.000 0.432 347 D N -0.058 120.405 120.400 0.107 0.000 2.097 347 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 347 D C 2.010 178.366 176.300 0.094 0.000 0.989 347 D CA 1.269 55.309 54.000 0.068 0.000 0.827 347 D CB 0.148 40.920 40.800 -0.046 0.000 0.966 347 D HN 0.227 nan 8.370 nan 0.000 0.456 348 E N 0.115 120.387 120.200 0.121 0.000 2.049 348 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 348 E C 2.228 178.896 176.600 0.114 0.000 1.007 348 E CA 1.359 57.837 56.400 0.131 0.000 0.809 348 E CB -0.542 29.259 29.700 0.168 0.000 0.749 348 E HN 0.361 nan 8.360 nan 0.000 0.450 349 M N 0.147 119.832 119.600 0.141 0.000 2.080 349 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 349 M C 2.289 178.651 176.300 0.103 0.000 1.068 349 M CA 2.461 57.843 55.300 0.138 0.000 1.109 349 M CB -0.235 32.477 32.600 0.187 0.000 1.342 349 M HN 0.155 nan 8.290 nan 0.000 0.405 350 R N 0.368 120.953 120.500 0.142 0.000 2.096 350 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 350 R C 1.738 178.019 176.300 -0.032 0.000 1.127 350 R CA 1.864 57.956 56.100 -0.014 0.000 0.968 350 R CB -0.956 29.294 30.300 -0.084 0.000 0.861 350 R HN 0.352 nan 8.270 nan 0.000 0.440 351 K N 0.373 120.779 120.400 0.011 0.000 2.057 351 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 351 K C 2.022 178.626 176.600 0.006 0.000 1.049 351 K CA 1.422 57.711 56.287 0.004 0.000 0.931 351 K CB -0.058 32.457 32.500 0.024 0.000 0.714 351 K HN 0.088 nan 8.250 nan 0.000 0.440 352 K N 0.619 121.033 120.400 0.023 0.000 2.057 352 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 352 K C 2.273 178.876 176.600 0.004 0.000 1.050 352 K CA 1.157 57.458 56.287 0.023 0.000 0.935 352 K CB -0.247 32.278 32.500 0.042 0.000 0.715 352 K HN 0.006 nan 8.250 nan 0.000 0.439 353 S N 0.725 116.420 115.700 -0.009 0.000 2.368 353 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 353 S C 2.127 176.700 174.600 -0.045 0.000 1.030 353 S CA 2.075 60.255 58.200 -0.033 0.000 0.999 353 S CB -0.451 62.707 63.200 -0.070 0.000 0.844 353 S HN 0.581 nan 8.310 nan 0.000 0.459 354 T N 1.110 115.631 114.554 -0.054 0.000 2.701 354 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 354 T C 1.903 176.584 174.700 -0.031 0.000 1.040 354 T CA 1.414 63.482 62.100 -0.052 0.000 1.147 354 T CB -0.759 68.073 68.868 -0.061 0.000 0.865 354 T HN 0.488 nan 8.240 nan 0.000 0.426 355 Q N 1.648 121.436 119.800 -0.020 0.000 2.133 355 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 355 Q C 1.216 177.210 176.000 -0.009 0.000 0.991 355 Q CA 1.948 57.745 55.803 -0.010 0.000 0.867 355 Q CB -0.352 28.386 28.738 -0.000 0.000 0.911 355 Q HN 0.445 nan 8.270 nan 0.000 0.417 356 N N -0.547 118.149 118.700 -0.008 0.000 2.314 356 N HA 0.136 4.876 4.740 -0.000 0.000 0.200 356 N C 0.136 175.640 175.510 -0.010 0.000 1.135 356 N CA 0.866 53.913 53.050 -0.005 0.000 0.835 356 N CB 0.805 39.292 38.487 0.002 0.000 0.989 356 N HN 0.482 nan 8.380 nan 0.000 0.478 357 G N 0.580 109.370 108.800 -0.017 0.000 2.198 357 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 357 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 357 G C 0.092 174.979 174.900 -0.021 0.000 1.025 357 G CA 0.035 45.123 45.100 -0.019 0.000 0.769 357 G HN 0.294 nan 8.290 nan 0.000 0.507 358 L N -1.141 120.067 121.223 -0.025 0.000 2.476 358 L HA 0.297 4.637 4.340 -0.000 0.000 0.255 358 L C 1.987 178.835 176.870 -0.037 0.000 1.218 358 L CA -0.136 54.688 54.840 -0.025 0.000 0.819 358 L CB 0.343 42.387 42.059 -0.025 0.000 1.119 358 L HN 0.065 nan 8.230 nan 0.000 0.485 359 K N -0.510 119.870 120.400 -0.033 0.000 2.243 359 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 359 K C 0.487 177.049 176.600 -0.063 0.000 1.051 359 K CA 0.765 57.028 56.287 -0.040 0.000 0.970 359 K CB 0.187 32.672 32.500 -0.026 0.000 0.755 359 K HN 0.817 nan 8.250 nan 0.000 0.465 360 T N -3.192 111.314 114.554 -0.079 0.000 2.887 360 T HA 0.116 4.466 4.350 -0.000 0.000 0.292 360 T C 1.051 175.642 174.700 -0.181 0.000 1.087 360 T CA -0.627 61.397 62.100 -0.127 0.000 1.009 360 T CB 1.665 70.462 68.868 -0.118 0.000 1.203 360 T HN 0.047 nan 8.240 nan 0.000 0.518 361 T N -2.216 112.167 114.554 -0.284 0.000 3.072 361 T HA 0.189 4.539 4.350 -0.000 0.000 0.266 361 T C 1.409 175.877 174.700 -0.387 0.000 1.127 361 T CA 0.640 62.503 62.100 -0.395 0.000 1.107 361 T CB -0.627 67.809 68.868 -0.720 0.000 0.910 361 T HN 1.002 nan 8.240 nan 0.000 0.513 362 G N 1.222 109.744 108.800 -0.463 0.000 4.198 362 G HA2 0.426 4.386 3.960 -0.000 0.000 0.282 362 G HA3 0.426 4.386 3.960 -0.000 0.000 0.282 362 G C -0.137 174.553 174.900 -0.350 0.000 1.262 362 G CA -0.738 43.809 45.100 -0.922 0.000 1.473 362 G HN 0.533 nan 8.290 nan 0.000 0.624 363 E N -0.876 119.238 120.200 -0.144 0.000 2.586 363 E HA -0.286 4.064 4.350 -0.000 0.000 0.259 363 E C 1.510 178.119 176.600 0.015 0.000 1.107 363 E CA 0.535 56.929 56.400 -0.009 0.000 0.754 363 E CB -1.478 28.273 29.700 0.084 0.000 1.335 363 E HN 1.307 nan 8.360 nan 0.000 0.411 364 G N -0.749 108.037 108.800 -0.023 0.000 2.176 364 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 364 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 364 G C 0.267 175.191 174.900 0.041 0.000 0.979 364 G CA 0.541 45.642 45.100 0.002 0.000 0.641 364 G HN 0.264 nan 8.290 nan 0.000 0.530 365 L N -0.246 121.033 121.223 0.094 0.000 2.352 365 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 365 L C 1.536 178.522 176.870 0.192 0.000 1.034 365 L CA -0.593 54.357 54.840 0.183 0.000 0.806 365 L CB 1.347 43.596 42.059 0.317 0.000 1.244 365 L HN 0.216 nan 8.230 nan 0.000 0.447 366 E N 1.246 121.531 120.200 0.140 0.000 2.008 366 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 366 E C -0.483 176.085 176.600 -0.053 0.000 0.986 366 E CA 1.069 57.442 56.400 -0.045 0.000 0.807 366 E CB 0.138 29.727 29.700 -0.185 0.000 0.766 366 E HN 0.464 nan 8.360 nan 0.000 0.450 367 W N -0.450 120.995 121.300 0.241 0.000 2.496 367 W HA 0.587 5.247 4.660 -0.000 0.000 0.327 367 W C 0.216 176.542 176.519 -0.322 0.000 1.086 367 W CA -0.492 56.914 57.345 0.101 0.000 1.222 367 W CB 1.754 31.273 29.460 0.097 0.000 1.304 367 W HN 0.129 nan 8.180 nan 0.000 0.547 368 G N 0.270 108.827 108.800 -0.406 0.000 2.725 368 G HA2 0.633 4.593 3.960 -0.000 0.000 0.288 368 G HA3 0.633 4.593 3.960 -0.000 0.000 0.288 368 G C -2.214 172.309 174.900 -0.629 0.000 1.399 368 G CA -0.810 43.372 45.100 -1.531 0.000 0.859 368 G HN 0.441 nan 8.290 nan 0.000 0.479 369 V N 0.187 119.690 119.914 -0.685 0.000 2.760 369 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 369 V C -1.140 174.588 176.094 -0.609 0.000 1.077 369 V CA -0.841 61.113 62.300 -0.577 0.000 0.910 369 V CB 1.691 33.107 31.823 -0.677 0.000 1.008 369 V HN 0.847 nan 8.190 nan 0.000 0.424 370 L N 5.930 126.806 121.223 -0.578 0.000 2.365 370 L HA 0.765 5.105 4.340 -0.000 0.000 0.273 370 L C -1.811 174.722 176.870 -0.562 0.000 1.000 370 L CA -0.296 54.304 54.840 -0.399 0.000 0.819 370 L CB 1.787 43.704 42.059 -0.237 0.000 1.284 370 L HN 0.607 nan 8.230 nan 0.000 0.418 371 F N 2.394 122.240 119.950 -0.174 0.000 2.529 371 F HA 0.692 5.219 4.527 -0.000 0.000 0.320 371 F C 0.637 176.128 175.800 -0.515 0.000 1.118 371 F CA -0.725 57.083 58.000 -0.320 0.000 0.915 371 F CB 2.198 40.987 39.000 -0.352 0.000 1.161 371 F HN 0.459 nan 8.300 nan 0.000 0.445 372 G N 2.491 111.147 108.800 -0.240 0.000 2.379 372 G HA2 0.651 4.611 3.960 -0.000 0.000 0.327 372 G HA3 0.651 4.611 3.960 -0.000 0.000 0.327 372 G C -1.783 172.967 174.900 -0.250 0.000 1.145 372 G CA -0.374 44.593 45.100 -0.223 0.000 0.905 372 G HN 0.307 nan 8.290 nan 0.000 0.466 373 F N 0.820 120.889 119.950 0.197 0.000 2.540 373 F HA 0.843 5.370 4.527 -0.000 0.000 0.317 373 F C 0.625 176.555 175.800 0.216 0.000 1.104 373 F CA -0.717 57.410 58.000 0.212 0.000 0.913 373 F CB 2.505 41.628 39.000 0.205 0.000 1.170 373 F HN 0.853 nan 8.300 nan 0.000 0.450 374 G N 1.186 110.297 108.800 0.518 0.000 2.494 374 G HA2 0.532 4.492 3.960 -0.000 0.000 0.308 374 G HA3 0.532 4.492 3.960 -0.000 0.000 0.308 374 G C -3.396 171.789 174.900 0.475 0.000 1.263 374 G CA -1.243 44.145 45.100 0.480 0.000 0.840 374 G HN 0.228 nan 8.290 nan 0.000 0.479 375 P HA 0.319 nan 4.420 nan 0.000 0.262 375 P C 0.772 178.258 177.300 0.309 0.000 1.182 375 P CA 1.962 65.273 63.100 0.352 0.000 0.761 375 P CB 0.812 32.697 31.700 0.309 0.000 0.795 376 G N 2.397 111.302 108.800 0.175 0.000 2.370 376 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.174 376 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.174 376 G C -0.067 174.871 174.900 0.063 0.000 1.002 376 G CA -0.612 44.542 45.100 0.090 0.000 0.730 376 G HN 0.583 nan 8.290 nan 0.000 0.497 377 L N 3.002 124.267 121.223 0.071 0.000 2.771 377 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 377 L C 0.280 177.180 176.870 0.049 0.000 1.175 377 L CA 0.832 55.725 54.840 0.087 0.000 0.973 377 L CB 0.316 42.421 42.059 0.076 0.000 1.286 377 L HN 0.184 nan 8.230 nan 0.000 0.481 378 T N 6.749 121.320 114.554 0.028 0.000 2.837 378 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 378 T C -0.050 174.668 174.700 0.029 0.000 0.984 378 T CA -0.233 61.793 62.100 -0.124 0.000 1.049 378 T CB 0.965 69.457 68.868 -0.627 0.000 0.947 378 T HN 0.371 nan 8.240 nan 0.000 0.472 379 I N 3.022 123.606 120.570 0.023 0.000 2.389 379 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 379 I C 0.208 176.356 176.117 0.052 0.000 0.999 379 I CA -0.731 60.667 61.300 0.164 0.000 1.129 379 I CB 1.446 39.583 38.000 0.228 0.000 1.288 379 I HN 0.410 nan 8.210 nan 0.000 0.444 380 E N 4.818 125.052 120.200 0.056 0.000 2.166 380 E HA 0.437 4.786 4.350 -0.000 0.000 0.275 380 E C -0.877 175.762 176.600 0.066 0.000 0.941 380 E CA -0.460 55.942 56.400 0.003 0.000 0.784 380 E CB 2.327 32.026 29.700 -0.002 0.000 1.115 380 E HN 0.428 nan 8.360 nan 0.000 0.399 381 T N 1.739 116.292 114.554 -0.002 0.000 2.792 381 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 381 T C -0.301 174.299 174.700 -0.167 0.000 0.990 381 T CA -0.557 61.495 62.100 -0.081 0.000 0.960 381 T CB 1.252 70.191 68.868 0.117 0.000 0.939 381 T HN 0.096 nan 8.240 nan 0.000 0.439 382 V N 3.693 123.464 119.914 -0.237 0.000 2.487 382 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 382 V C -0.071 175.911 176.094 -0.187 0.000 1.028 382 V CA -0.885 61.312 62.300 -0.171 0.000 0.860 382 V CB 1.912 33.641 31.823 -0.157 0.000 0.991 382 V HN 0.693 nan 8.190 nan 0.000 0.427 383 V N 6.442 126.315 119.914 -0.069 0.000 2.465 383 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 383 V C -0.007 176.112 176.094 0.041 0.000 1.045 383 V CA -0.226 62.011 62.300 -0.104 0.000 0.938 383 V CB 1.400 33.100 31.823 -0.205 0.000 0.986 383 V HN 0.627 nan 8.190 nan 0.000 0.467 384 L N 4.718 125.983 121.223 0.071 0.000 2.319 384 L HA 0.714 5.053 4.340 -0.000 0.000 0.267 384 L C -0.094 176.957 176.870 0.301 0.000 1.011 384 L CA -0.815 54.129 54.840 0.173 0.000 0.818 384 L CB 2.108 44.243 42.059 0.127 0.000 1.316 384 L HN 0.542 nan 8.230 nan 0.000 0.432 385 R N 0.048 120.683 120.500 0.224 0.000 2.711 385 R HA 0.526 4.866 4.340 -0.000 0.000 0.284 385 R C -0.215 176.234 176.300 0.248 0.000 0.968 385 R CA -0.414 55.688 56.100 0.002 0.000 0.924 385 R CB 1.980 32.022 30.300 -0.430 0.000 1.162 385 R HN 0.852 nan 8.270 nan 0.000 0.465 386 S N 1.186 117.022 115.700 0.226 0.000 2.625 386 S HA 0.423 4.893 4.470 -0.000 0.000 0.262 386 S C -0.163 174.378 174.600 -0.098 0.000 1.223 386 S CA -0.679 57.547 58.200 0.044 0.000 0.993 386 S CB 1.092 64.236 63.200 -0.093 0.000 1.051 386 S HN 0.281 nan 8.310 nan 0.000 0.562 387 V N 0.451 120.246 119.914 -0.198 0.000 2.789 387 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 387 V C 0.336 176.335 176.094 -0.158 0.000 1.073 387 V CA -0.825 61.376 62.300 -0.164 0.000 0.921 387 V CB 1.424 33.137 31.823 -0.183 0.000 1.009 387 V HN 1.217 nan 8.190 nan 0.000 0.426 388 A N 5.191 127.942 122.820 -0.114 0.000 2.520 388 A HA 0.572 4.891 4.320 -0.000 0.000 0.245 388 A C 0.184 177.710 177.584 -0.097 0.000 1.072 388 A CA 0.228 52.209 52.037 -0.094 0.000 0.761 388 A CB -0.468 18.491 19.000 -0.068 0.000 1.004 388 A HN 1.032 nan 8.150 nan 0.000 0.499 389 I N 0.000 120.515 120.570 -0.092 0.000 2.984 389 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 389 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 389 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494