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 1a9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNGYTYEDY QDTAKWLLSH TEQRPQVAVI CGSGLGGLVN KLTQAQTFDY DATA SEQUENCE SEIPNFPEST VPGHAGRLVF GILNGRACVM MQGRFHMYEG YPFWKVTFPV DATA SEQUENCE RVFRLLGVET LVVTNAAGGL NPNFEVGDIM LIRDHINLPG FSGENPLRGP DATA SEQUENCE NEERFGVRFP AMSDAYDRDM RQKAHSTWKQ MGEQRELQEG TYVMLGGPNF DATA SEQUENCE ETVAECRLLR NLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDTE DATA SEQUENCE SQGKANHEEV LEAGKQAAQK LEQFVSLLMA SI 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 Q N 1.521 121.240 119.800 -0.136 0.000 2.615 2 Q HA 0.791 5.131 4.340 0.000 0.000 0.298 2 Q C -1.178 174.550 176.000 -0.454 0.000 1.023 2 Q CA -0.451 55.239 55.803 -0.189 0.000 0.768 2 Q CB 1.085 29.730 28.738 -0.155 0.000 1.500 2 Q HN 1.057 nan 8.270 nan 0.000 0.441 3 N N -0.081 118.395 118.700 -0.372 0.000 2.468 3 N HA 0.302 5.042 4.740 0.000 0.000 0.265 3 N C 1.064 176.099 175.510 -0.792 0.000 1.199 3 N CA 1.041 53.773 53.050 -0.530 0.000 0.928 3 N CB 1.113 39.577 38.487 -0.039 0.000 1.059 3 N HN 0.858 nan 8.380 nan 0.000 0.467 4 G N 2.124 109.959 108.800 -1.609 0.000 2.985 4 G HA2 -0.012 3.948 3.960 0.000 0.000 0.209 4 G HA3 -0.012 3.948 3.960 0.000 0.000 0.209 4 G C -0.471 173.995 174.900 -0.723 0.000 1.165 4 G CA 0.239 44.557 45.100 -1.304 0.000 0.776 4 G HN 0.542 nan 8.290 nan 0.000 0.541 5 Y N 1.221 121.359 120.300 -0.269 0.000 2.335 5 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 5 Y C 0.864 176.737 175.900 -0.045 0.000 0.977 5 Y CA -1.282 56.716 58.100 -0.170 0.000 1.114 5 Y CB 1.439 39.726 38.460 -0.288 0.000 1.182 5 Y HN 0.011 nan 8.280 nan 0.000 0.463 6 T N -1.022 113.612 114.554 0.134 0.000 2.899 6 T HA 0.070 4.420 4.350 0.000 0.000 0.284 6 T C 0.940 175.839 174.700 0.332 0.000 1.004 6 T CA -0.458 61.763 62.100 0.201 0.000 1.043 6 T CB 0.629 69.573 68.868 0.126 0.000 1.013 6 T HN 0.696 nan 8.240 nan 0.000 0.518 7 Y N 1.521 122.003 120.300 0.303 0.000 2.139 7 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 7 Y C 2.229 178.295 175.900 0.276 0.000 1.179 7 Y CA 2.192 60.510 58.100 0.363 0.000 1.161 7 Y CB -0.384 38.119 38.460 0.071 0.000 0.970 7 Y HN 0.791 nan 8.280 nan 0.000 0.511 8 E N 0.335 120.691 120.200 0.261 0.000 2.153 8 E HA -0.187 4.163 4.350 0.000 0.000 0.194 8 E C 1.776 178.414 176.600 0.065 0.000 0.988 8 E CA 1.471 57.955 56.400 0.141 0.000 0.811 8 E CB -0.344 29.444 29.700 0.146 0.000 0.746 8 E HN 0.557 nan 8.360 nan 0.000 0.466 9 D N -0.537 119.893 120.400 0.050 0.000 2.117 9 D HA -0.162 4.478 4.640 0.000 0.000 0.197 9 D C 1.732 178.019 176.300 -0.023 0.000 0.987 9 D CA 1.053 55.060 54.000 0.011 0.000 0.829 9 D CB -0.340 40.475 40.800 0.025 0.000 0.961 9 D HN 0.298 nan 8.370 nan 0.000 0.460 10 Y N 1.575 121.877 120.300 0.003 0.000 2.145 10 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 10 Y C 2.676 178.477 175.900 -0.165 0.000 1.145 10 Y CA 1.360 59.349 58.100 -0.186 0.000 1.148 10 Y CB -0.739 37.595 38.460 -0.210 0.000 0.981 10 Y HN 0.127 nan 8.280 nan 0.000 0.507 11 Q N -0.185 119.584 119.800 -0.052 0.000 2.167 11 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 11 Q C 1.089 177.118 176.000 0.049 0.000 0.970 11 Q CA 1.660 57.434 55.803 -0.048 0.000 0.855 11 Q CB -0.299 28.372 28.738 -0.112 0.000 0.911 11 Q HN 0.322 nan 8.270 nan 0.000 0.438 12 D N 1.129 121.571 120.400 0.069 0.000 2.097 12 D HA -0.105 4.535 4.640 0.000 0.000 0.195 12 D C 1.842 178.237 176.300 0.158 0.000 0.989 12 D CA 1.977 56.044 54.000 0.111 0.000 0.827 12 D CB -0.334 40.522 40.800 0.094 0.000 0.966 12 D HN 0.299 nan 8.370 nan 0.000 0.456 13 T N 0.692 115.332 114.554 0.143 0.000 2.746 13 T HA -0.131 4.219 4.350 0.000 0.000 0.267 13 T C 1.981 176.814 174.700 0.222 0.000 1.039 13 T CA 1.572 63.781 62.100 0.182 0.000 1.142 13 T CB -0.318 68.692 68.868 0.236 0.000 0.866 13 T HN 0.187 nan 8.240 nan 0.000 0.444 14 A N 1.889 124.802 122.820 0.155 0.000 1.902 14 A HA -0.128 4.192 4.320 0.000 0.000 0.217 14 A C 2.304 179.990 177.584 0.169 0.000 1.181 14 A CA 1.274 53.404 52.037 0.156 0.000 0.623 14 A CB -0.326 18.732 19.000 0.096 0.000 0.818 14 A HN 0.235 nan 8.150 nan 0.000 0.443 15 K N -1.564 118.931 120.400 0.158 0.000 2.147 15 K HA -0.186 4.134 4.320 0.000 0.000 0.205 15 K C 1.706 178.416 176.600 0.184 0.000 1.049 15 K CA 1.260 57.632 56.287 0.141 0.000 0.936 15 K CB -0.421 32.154 32.500 0.126 0.000 0.722 15 K HN 0.787 nan 8.250 nan 0.000 0.446 16 W N 1.733 123.069 121.300 0.059 0.000 2.381 16 W HA -0.116 4.544 4.660 -0.000 0.000 0.301 16 W C 1.782 178.336 176.519 0.058 0.000 1.205 16 W CA 1.096 58.483 57.345 0.070 0.000 1.285 16 W CB -0.214 29.238 29.460 -0.014 0.000 1.133 16 W HN -0.082 nan 8.180 nan 0.000 0.521 17 L N 0.054 121.460 121.223 0.303 0.000 2.017 17 L HA -0.258 4.082 4.340 0.000 0.000 0.208 17 L C 2.497 179.322 176.870 -0.075 0.000 1.073 17 L CA 1.275 56.140 54.840 0.043 0.000 0.745 17 L CB -1.126 41.035 42.059 0.170 0.000 0.894 17 L HN 0.041 nan 8.230 nan 0.000 0.432 18 L N -0.267 120.960 121.223 0.007 0.000 2.079 18 L HA -0.213 4.127 4.340 0.000 0.000 0.210 18 L C 2.616 179.437 176.870 -0.083 0.000 1.081 18 L CA 1.679 56.501 54.840 -0.030 0.000 0.752 18 L CB -0.664 41.407 42.059 0.019 0.000 0.896 18 L HN 0.409 nan 8.230 nan 0.000 0.433 19 S N -2.523 113.118 115.700 -0.098 0.000 2.603 19 S HA -0.072 4.398 4.470 0.000 0.000 0.220 19 S C 1.126 175.469 174.600 -0.428 0.000 0.967 19 S CA 0.268 58.338 58.200 -0.217 0.000 0.920 19 S CB -0.342 62.726 63.200 -0.220 0.000 0.773 19 S HN 0.501 nan 8.310 nan 0.000 0.529 20 H N 0.107 118.977 119.070 -0.334 0.000 2.893 20 H HA 0.439 4.995 4.556 -0.000 0.000 0.270 20 H C 0.210 175.509 175.328 -0.048 0.000 1.095 20 H CA 0.340 56.231 56.048 -0.262 0.000 1.186 20 H CB 1.131 30.595 29.762 -0.495 0.000 1.562 20 H HN 0.390 nan 8.280 nan 0.000 0.536 21 T N -0.304 114.222 114.554 -0.046 0.000 2.894 21 T HA 0.111 4.461 4.350 0.000 0.000 0.309 21 T C 0.189 174.813 174.700 -0.127 0.000 1.208 21 T CA -0.689 61.354 62.100 -0.094 0.000 1.016 21 T CB 1.507 70.232 68.868 -0.239 0.000 1.192 21 T HN 0.319 nan 8.240 nan 0.000 0.491 22 E N 2.429 122.572 120.200 -0.096 0.000 2.474 22 E HA 0.078 4.428 4.350 0.000 0.000 0.194 22 E C -0.077 176.493 176.600 -0.050 0.000 1.041 22 E CA -0.020 56.340 56.400 -0.067 0.000 0.874 22 E CB 0.249 29.920 29.700 -0.047 0.000 0.914 22 E HN 0.524 nan 8.360 nan 0.000 0.498 23 Q N 1.429 121.186 119.800 -0.071 0.000 2.337 23 Q HA 0.179 4.519 4.340 0.000 0.000 0.270 23 Q C -0.152 175.867 176.000 0.032 0.000 1.002 23 Q CA 0.291 56.095 55.803 0.002 0.000 0.888 23 Q CB 0.913 29.689 28.738 0.063 0.000 1.222 23 Q HN 0.072 nan 8.270 nan 0.000 0.400 24 R N 3.117 123.666 120.500 0.081 0.000 2.547 24 R HA 0.324 4.664 4.340 0.000 0.000 0.280 24 R C -2.287 174.076 176.300 0.106 0.000 1.630 24 R CA -1.614 54.542 56.100 0.094 0.000 1.470 24 R CB 0.827 31.158 30.300 0.051 0.000 1.178 24 R HN 0.496 nan 8.270 nan 0.000 0.591 25 P HA 0.089 nan 4.420 nan 0.000 0.271 25 P C 0.047 177.369 177.300 0.036 0.000 1.218 25 P CA -0.179 62.973 63.100 0.085 0.000 0.780 25 P CB 1.619 33.363 31.700 0.074 0.000 0.901 26 Q N 1.117 120.919 119.800 0.003 0.000 2.353 26 Q HA 0.134 4.474 4.340 0.000 0.000 0.240 26 Q C -0.207 175.772 176.000 -0.035 0.000 0.868 26 Q CA 0.606 56.406 55.803 -0.005 0.000 0.944 26 Q CB 0.747 29.483 28.738 -0.002 0.000 1.104 26 Q HN 0.323 nan 8.270 nan 0.000 0.531 27 V N 1.159 121.036 119.914 -0.063 0.000 2.628 27 V HA 0.754 4.874 4.120 0.000 0.000 0.306 27 V C -0.537 175.443 176.094 -0.190 0.000 1.045 27 V CA -0.647 61.597 62.300 -0.093 0.000 0.905 27 V CB 1.571 33.352 31.823 -0.069 0.000 0.997 27 V HN 0.225 nan 8.190 nan 0.000 0.436 28 A N 3.626 126.300 122.820 -0.243 0.000 2.355 28 A HA 0.906 5.226 4.320 0.000 0.000 0.317 28 A C -1.126 176.302 177.584 -0.260 0.000 1.094 28 A CA -0.560 51.199 52.037 -0.462 0.000 0.764 28 A CB 1.792 20.322 19.000 -0.783 0.000 1.230 28 A HN 0.709 nan 8.150 nan 0.000 0.448 29 V N 3.296 123.067 119.914 -0.238 0.000 2.531 29 V HA 0.395 4.515 4.120 0.000 0.000 0.301 29 V C -0.529 175.523 176.094 -0.069 0.000 1.034 29 V CA -0.193 62.039 62.300 -0.114 0.000 0.865 29 V CB 1.626 33.401 31.823 -0.080 0.000 0.995 29 V HN 0.759 nan 8.190 nan 0.000 0.424 30 I N 3.816 124.358 120.570 -0.046 0.000 2.307 30 I HA 0.308 4.479 4.170 0.000 0.000 0.287 30 I C 0.042 176.125 176.117 -0.056 0.000 1.054 30 I CA -0.159 61.130 61.300 -0.017 0.000 1.218 30 I CB 0.915 38.904 38.000 -0.019 0.000 1.398 30 I HN 0.555 nan 8.210 nan 0.000 0.475 31 C N 4.977 124.265 119.300 -0.021 0.000 2.601 31 C HA 0.690 5.150 4.460 0.000 0.000 0.409 31 C C 1.099 176.092 174.990 0.006 0.000 1.293 31 C CA -0.141 58.869 59.018 -0.015 0.000 2.101 31 C CB -0.012 27.735 27.740 0.012 0.000 2.639 31 C HN 0.960 nan 8.230 nan 0.000 0.592 32 G N 1.037 109.840 108.800 0.006 0.000 2.727 32 G HA2 0.671 4.631 3.960 0.000 0.000 0.289 32 G HA3 0.671 4.631 3.960 0.000 0.000 0.289 32 G C -0.168 174.775 174.900 0.072 0.000 1.418 32 G CA 0.399 45.528 45.100 0.049 0.000 0.818 32 G HN 1.599 nan 8.290 nan 0.000 0.486 33 S N -1.577 114.183 115.700 0.101 0.000 3.927 33 S HA -0.209 4.261 4.470 0.000 0.000 0.618 33 S C 1.857 176.514 174.600 0.095 0.000 2.201 33 S CA 1.743 60.006 58.200 0.105 0.000 4.160 33 S CB -1.447 61.819 63.200 0.111 0.000 0.266 33 S HN 2.395 nan 8.310 nan 0.000 0.760 34 G N 0.139 108.998 108.800 0.097 0.000 3.124 34 G HA2 0.406 4.366 3.960 0.000 0.000 0.212 34 G HA3 0.406 4.366 3.960 0.000 0.000 0.212 34 G C 0.837 175.788 174.900 0.085 0.000 1.181 34 G CA 0.555 45.704 45.100 0.082 0.000 0.803 34 G HN 0.767 nan 8.290 nan 0.000 0.529 35 L N 1.125 122.404 121.223 0.094 0.000 2.599 35 L HA 0.305 4.645 4.340 0.000 0.000 0.230 35 L C 2.473 179.367 176.870 0.041 0.000 1.141 35 L CA 0.855 55.747 54.840 0.087 0.000 0.877 35 L CB -0.291 41.824 42.059 0.094 0.000 1.009 35 L HN 0.126 nan 8.230 nan 0.000 0.447 36 G N -0.671 108.144 108.800 0.025 0.000 2.450 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 36 G C 1.421 176.284 174.900 -0.061 0.000 1.130 36 G CA 0.537 45.617 45.100 -0.035 0.000 0.760 36 G HN 0.527 nan 8.290 nan 0.000 0.557 37 G N 0.132 108.917 108.800 -0.025 0.000 2.920 37 G HA2 0.106 4.066 3.960 0.000 0.000 0.208 37 G HA3 0.106 4.066 3.960 0.000 0.000 0.208 37 G C 1.500 176.395 174.900 -0.009 0.000 1.159 37 G CA 0.300 45.385 45.100 -0.025 0.000 0.784 37 G HN 0.351 nan 8.290 nan 0.000 0.535 38 L N 1.772 122.997 121.223 0.004 0.000 2.127 38 L HA -0.101 4.239 4.340 0.000 0.000 0.211 38 L C 2.963 179.833 176.870 -0.001 0.000 1.089 38 L CA 1.825 56.673 54.840 0.014 0.000 0.757 38 L CB -0.314 41.763 42.059 0.029 0.000 0.899 38 L HN 0.188 nan 8.230 nan 0.000 0.434 39 V N -2.744 117.160 119.914 -0.017 0.000 2.568 39 V HA -0.225 3.895 4.120 0.000 0.000 0.253 39 V C 2.045 178.131 176.094 -0.014 0.000 1.072 39 V CA 1.990 64.279 62.300 -0.019 0.000 1.084 39 V CB -1.252 30.551 31.823 -0.035 0.000 0.676 39 V HN 0.536 nan 8.190 nan 0.000 0.469 40 N N 1.039 119.730 118.700 -0.015 0.000 2.550 40 N HA -0.038 4.702 4.740 0.000 0.000 0.186 40 N C 1.405 176.913 175.510 -0.003 0.000 1.110 40 N CA 1.094 54.138 53.050 -0.011 0.000 0.912 40 N CB -0.158 38.322 38.487 -0.012 0.000 0.968 40 N HN 0.653 nan 8.380 nan 0.000 0.448 41 K N 0.147 120.548 120.400 0.001 0.000 2.373 41 K HA 0.253 4.573 4.320 0.000 0.000 0.202 41 K C 0.234 176.837 176.600 0.005 0.000 1.025 41 K CA -0.119 56.171 56.287 0.005 0.000 1.115 41 K CB 0.772 33.278 32.500 0.010 0.000 0.858 41 K HN 0.035 nan 8.250 nan 0.000 0.525 42 L N 1.329 122.555 121.223 0.005 0.000 2.418 42 L HA 0.174 4.514 4.340 0.000 0.000 0.265 42 L C 0.234 177.110 176.870 0.011 0.000 1.143 42 L CA -0.094 54.752 54.840 0.009 0.000 0.809 42 L CB 1.200 43.268 42.059 0.014 0.000 1.124 42 L HN -0.022 nan 8.230 nan 0.000 0.456 43 T N 0.802 115.365 114.554 0.014 0.000 2.888 43 T HA 0.254 4.604 4.350 0.000 0.000 0.284 43 T C -0.141 174.571 174.700 0.020 0.000 1.017 43 T CA -0.517 61.590 62.100 0.012 0.000 1.022 43 T CB 1.554 70.427 68.868 0.009 0.000 1.013 43 T HN 0.632 nan 8.240 nan 0.000 0.465 44 Q N -0.599 119.209 119.800 0.013 0.000 2.481 44 Q HA -0.199 4.141 4.340 0.000 0.000 0.272 44 Q C 0.225 176.242 176.000 0.028 0.000 1.157 44 Q CA 0.362 56.174 55.803 0.015 0.000 0.935 44 Q CB -1.759 26.989 28.738 0.017 0.000 1.338 44 Q HN 0.897 nan 8.270 nan 0.000 0.494 45 A N 1.015 123.851 122.820 0.027 0.000 2.498 45 A HA 0.297 4.617 4.320 0.000 0.000 0.239 45 A C 0.205 177.804 177.584 0.025 0.000 1.068 45 A CA 0.475 52.537 52.037 0.043 0.000 0.766 45 A CB 0.605 19.620 19.000 0.025 0.000 1.003 45 A HN 0.355 nan 8.150 nan 0.000 0.497 46 Q N 0.950 120.788 119.800 0.063 0.000 2.285 46 Q HA 0.483 4.823 4.340 0.000 0.000 0.269 46 Q C -1.238 174.758 176.000 -0.008 0.000 1.030 46 Q CA -0.391 55.393 55.803 -0.032 0.000 0.788 46 Q CB 1.766 30.464 28.738 -0.066 0.000 1.266 46 Q HN 0.726 nan 8.270 nan 0.000 0.438 47 T N 3.357 117.818 114.554 -0.155 0.000 2.859 47 T HA 0.618 4.968 4.350 0.000 0.000 0.281 47 T C -1.103 173.443 174.700 -0.256 0.000 1.005 47 T CA -0.226 61.822 62.100 -0.087 0.000 1.025 47 T CB 0.469 69.307 68.868 -0.049 0.000 0.977 47 T HN 0.341 nan 8.240 nan 0.000 0.458 48 F N 1.146 121.187 119.950 0.152 0.000 2.539 48 F HA 0.365 4.892 4.527 0.000 0.000 0.318 48 F C 0.303 176.133 175.800 0.051 0.000 1.135 48 F CA -1.239 56.851 58.000 0.149 0.000 0.915 48 F CB 1.647 40.797 39.000 0.250 0.000 1.176 48 F HN 0.499 nan 8.300 nan 0.000 0.440 49 D N 1.338 121.861 120.400 0.204 0.000 2.345 49 D HA 0.106 4.746 4.640 0.000 0.000 0.247 49 D C 0.752 177.122 176.300 0.117 0.000 1.108 49 D CA 0.067 54.106 54.000 0.066 0.000 0.894 49 D CB 0.724 41.559 40.800 0.058 0.000 1.203 49 D HN 0.369 nan 8.370 nan 0.000 0.430 50 Y N 1.114 121.411 120.300 -0.005 0.000 2.241 50 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 50 Y C 2.581 178.472 175.900 -0.015 0.000 1.166 50 Y CA 1.168 59.226 58.100 -0.070 0.000 1.203 50 Y CB -1.183 37.381 38.460 0.173 0.000 0.977 50 Y HN 0.434 nan 8.280 nan 0.000 0.529 51 S N -0.005 115.801 115.700 0.176 0.000 2.515 51 S HA -0.143 4.327 4.470 0.000 0.000 0.231 51 S C 1.379 175.991 174.600 0.020 0.000 0.987 51 S CA 0.969 59.227 58.200 0.096 0.000 0.936 51 S CB -0.525 62.727 63.200 0.087 0.000 0.766 51 S HN 0.766 nan 8.310 nan 0.000 0.528 52 E N 0.569 120.771 120.200 0.004 0.000 2.476 52 E HA 0.248 4.598 4.350 0.000 0.000 0.199 52 E C 0.065 176.446 176.600 -0.365 0.000 1.021 52 E CA -0.313 56.054 56.400 -0.055 0.000 0.907 52 E CB -0.084 29.683 29.700 0.110 0.000 0.974 52 E HN 0.537 nan 8.360 nan 0.000 0.489 53 I N 3.153 123.485 120.570 -0.396 0.000 2.312 53 I HA 0.269 4.439 4.170 0.000 0.000 0.291 53 I C -2.247 173.586 176.117 -0.473 0.000 1.031 53 I CA -2.652 58.217 61.300 -0.718 0.000 1.293 53 I CB 0.952 38.675 38.000 -0.461 0.000 1.403 53 I HN -0.178 nan 8.210 nan 0.000 0.484 54 P HA 0.042 nan 4.420 nan 0.000 0.265 54 P C 0.072 177.283 177.300 -0.148 0.000 1.187 54 P CA 0.420 63.312 63.100 -0.348 0.000 0.766 54 P CB 0.309 31.774 31.700 -0.390 0.000 0.820 55 N N -0.781 117.833 118.700 -0.143 0.000 2.951 55 N HA -0.230 4.510 4.740 0.000 0.000 0.218 55 N C 0.006 175.185 175.510 -0.552 0.000 0.858 55 N CA 0.980 53.878 53.050 -0.254 0.000 1.050 55 N CB -1.964 36.402 38.487 -0.203 0.000 1.012 55 N HN 0.356 nan 8.380 nan 0.000 0.611 56 F N 2.958 122.668 119.950 -0.400 0.000 2.572 56 F HA 0.179 4.706 4.527 0.000 0.000 0.370 56 F C -1.452 174.113 175.800 -0.393 0.000 1.103 56 F CA -1.024 56.759 58.000 -0.362 0.000 1.286 56 F CB 0.431 39.355 39.000 -0.126 0.000 1.105 56 F HN -0.124 nan 8.300 nan 0.000 0.583 57 P HA 0.014 nan 4.420 nan 0.000 0.268 57 P C -1.071 176.119 177.300 -0.183 0.000 1.204 57 P CA -0.232 62.522 63.100 -0.578 0.000 0.768 57 P CB 0.419 31.291 31.700 -1.381 0.000 0.842 58 E N 1.927 122.129 120.200 0.002 0.000 2.354 58 E HA 0.567 4.917 4.350 0.000 0.000 0.269 58 E C -0.023 176.784 176.600 0.344 0.000 1.036 58 E CA -0.265 56.250 56.400 0.192 0.000 0.876 58 E CB 0.421 30.192 29.700 0.119 0.000 1.009 58 E HN 0.554 nan 8.360 nan 0.000 0.416 59 S N 0.116 116.080 115.700 0.441 0.000 2.621 59 S HA 0.654 5.124 4.470 0.000 0.000 0.271 59 S C 0.165 174.956 174.600 0.318 0.000 1.131 59 S CA -0.079 58.395 58.200 0.456 0.000 0.962 59 S CB 0.047 63.651 63.200 0.674 0.000 1.199 59 S HN 1.097 nan 8.310 nan 0.000 0.474 60 T N -1.985 112.693 114.554 0.206 0.000 2.634 60 T HA 1.164 5.514 4.350 0.000 0.000 0.247 60 T C 0.219 174.873 174.700 -0.076 0.000 1.061 60 T CA 0.734 62.852 62.100 0.030 0.000 1.221 60 T CB -0.761 68.111 68.868 0.007 0.000 1.782 60 T HN 2.625 nan 8.240 nan 0.000 0.437 61 V N -1.797 117.979 119.914 -0.230 0.000 3.221 61 V HA 0.889 5.009 4.120 0.000 0.000 0.299 61 V C -2.838 173.110 176.094 -0.244 0.000 1.594 61 V CA -0.762 61.362 62.300 -0.293 0.000 1.036 61 V CB 0.813 32.258 31.823 -0.630 0.000 1.107 61 V HN 1.083 nan 8.190 nan 0.000 0.476 62 P HA 0.508 nan 4.420 nan 0.000 0.269 62 P C 1.056 178.393 177.300 0.062 0.000 1.252 62 P CA 1.528 64.658 63.100 0.050 0.000 0.780 62 P CB 0.002 31.817 31.700 0.191 0.000 0.829 63 G N 2.549 111.383 108.800 0.057 0.000 2.189 63 G HA2 -0.163 3.797 3.960 0.000 0.000 0.267 63 G HA3 -0.163 3.797 3.960 0.000 0.000 0.267 63 G C 0.194 175.180 174.900 0.144 0.000 0.975 63 G CA 0.966 46.126 45.100 0.099 0.000 0.644 63 G HN 1.433 nan 8.290 nan 0.000 0.537 64 H N -2.425 116.667 119.070 0.036 0.000 3.064 64 H HA 0.820 5.376 4.556 -0.000 0.000 0.352 64 H C 0.001 175.331 175.328 0.002 0.000 1.260 64 H CA -0.170 55.886 56.048 0.013 0.000 1.160 64 H CB 0.750 30.512 29.762 0.001 0.000 1.879 64 H HN 0.852 nan 8.280 nan 0.000 0.544 65 A N 1.481 124.330 122.820 0.048 0.000 2.327 65 A HA 0.569 4.889 4.320 0.000 0.000 0.255 65 A C 0.875 178.419 177.584 -0.066 0.000 1.099 65 A CA -0.124 51.897 52.037 -0.027 0.000 0.801 65 A CB -0.333 18.663 19.000 -0.006 0.000 1.062 65 A HN 1.109 nan 8.150 nan 0.000 0.496 66 G N 0.044 108.708 108.800 -0.226 0.000 2.353 66 G HA2 0.532 4.492 3.960 0.000 0.000 0.284 66 G HA3 0.532 4.492 3.960 0.000 0.000 0.284 66 G C -0.155 174.018 174.900 -1.212 0.000 1.172 66 G CA -0.503 44.194 45.100 -0.671 0.000 0.854 66 G HN 0.739 nan 8.290 nan 0.000 0.485 67 R N 0.928 120.864 120.500 -0.940 0.000 2.744 67 R HA 0.457 4.797 4.340 0.000 0.000 0.279 67 R C -1.529 174.673 176.300 -0.163 0.000 0.977 67 R CA -1.004 54.788 56.100 -0.512 0.000 0.906 67 R CB 2.386 32.586 30.300 -0.168 0.000 1.197 67 R HN 0.401 nan 8.270 nan 0.000 0.463 68 L N 2.513 123.816 121.223 0.133 0.000 2.280 68 L HA 0.429 4.769 4.340 0.000 0.000 0.287 68 L C -1.216 175.765 176.870 0.185 0.000 1.023 68 L CA -0.482 54.511 54.840 0.255 0.000 0.819 68 L CB 1.835 44.070 42.059 0.293 0.000 1.212 68 L HN 0.368 nan 8.230 nan 0.000 0.420 69 V N 5.544 125.484 119.914 0.043 0.000 2.384 69 V HA 0.453 4.573 4.120 0.000 0.000 0.287 69 V C -0.261 175.809 176.094 -0.040 0.000 1.020 69 V CA -0.548 61.788 62.300 0.059 0.000 0.850 69 V CB 1.129 32.966 31.823 0.023 0.000 0.987 69 V HN 0.453 nan 8.190 nan 0.000 0.436 70 F N 2.489 122.503 119.950 0.107 0.000 2.397 70 F HA 0.897 5.424 4.527 -0.000 0.000 0.331 70 F C 0.906 176.728 175.800 0.037 0.000 1.090 70 F CA 0.204 58.255 58.000 0.085 0.000 1.065 70 F CB 2.065 41.148 39.000 0.139 0.000 1.184 70 F HN 0.752 nan 8.300 nan 0.000 0.499 71 G N 1.709 110.624 108.800 0.191 0.000 2.322 71 G HA2 0.435 4.395 3.960 0.000 0.000 0.295 71 G HA3 0.435 4.395 3.960 0.000 0.000 0.295 71 G C -2.052 172.886 174.900 0.065 0.000 1.369 71 G CA -0.972 44.191 45.100 0.106 0.000 0.821 71 G HN 0.505 nan 8.290 nan 0.000 0.536 72 I N 0.577 121.172 120.570 0.042 0.000 2.339 72 I HA 0.469 4.639 4.170 0.000 0.000 0.290 72 I C -0.759 175.365 176.117 0.013 0.000 0.994 72 I CA -0.740 60.575 61.300 0.025 0.000 1.191 72 I CB 1.700 39.713 38.000 0.022 0.000 1.343 72 I HN 0.330 nan 8.210 nan 0.000 0.458 73 L N 7.623 128.849 121.223 0.004 0.000 2.319 73 L HA 0.457 4.797 4.340 0.000 0.000 0.281 73 L C 0.272 177.140 176.870 -0.004 0.000 1.005 73 L CA -0.126 54.714 54.840 0.000 0.000 0.828 73 L CB 0.791 42.848 42.059 -0.004 0.000 1.227 73 L HN 0.644 nan 8.230 nan 0.000 0.415 74 N N 4.319 123.018 118.700 -0.002 0.000 2.714 74 N HA -0.190 4.550 4.740 0.000 0.000 0.252 74 N C 0.918 176.424 175.510 -0.008 0.000 1.014 74 N CA 1.593 54.639 53.050 -0.005 0.000 0.735 74 N CB -0.951 37.530 38.487 -0.009 0.000 0.924 74 N HN 1.352 nan 8.380 nan 0.000 0.540 75 G N -1.174 107.623 108.800 -0.004 0.000 2.184 75 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 75 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 75 G C 0.099 174.997 174.900 -0.004 0.000 0.975 75 G CA 0.655 45.753 45.100 -0.004 0.000 0.642 75 G HN 0.733 nan 8.290 nan 0.000 0.536 76 R N 0.660 121.156 120.500 -0.006 0.000 2.445 76 R HA 0.747 5.087 4.340 0.000 0.000 0.308 76 R C 0.247 176.547 176.300 -0.000 0.000 0.961 76 R CA 0.126 56.221 56.100 -0.008 0.000 0.862 76 R CB 1.118 31.406 30.300 -0.020 0.000 1.144 76 R HN 0.762 nan 8.270 nan 0.000 0.447 77 A N 3.686 126.511 122.820 0.008 0.000 2.354 77 A HA 0.478 4.798 4.320 0.000 0.000 0.281 77 A C -0.143 177.447 177.584 0.011 0.000 1.174 77 A CA -0.190 51.863 52.037 0.027 0.000 0.828 77 A CB -0.639 18.386 19.000 0.043 0.000 1.099 77 A HN 0.964 nan 8.150 nan 0.000 0.516 78 C N 0.861 120.164 119.300 0.005 0.000 3.291 78 C HA 0.869 5.329 4.460 0.000 0.000 0.316 78 C C -0.549 174.371 174.990 -0.117 0.000 1.391 78 C CA -0.722 58.257 59.018 -0.064 0.000 1.394 78 C CB 0.945 28.635 27.740 -0.083 0.000 1.744 78 C HN 1.244 nan 8.230 nan 0.000 0.461 79 V N 1.923 121.659 119.914 -0.295 0.000 2.656 79 V HA 0.773 4.893 4.120 0.000 0.000 0.307 79 V C -0.788 175.050 176.094 -0.428 0.000 1.051 79 V CA -0.459 61.526 62.300 -0.525 0.000 0.893 79 V CB 1.857 33.148 31.823 -0.887 0.000 0.999 79 V HN 1.019 nan 8.190 nan 0.000 0.426 80 M N 6.606 126.038 119.600 -0.280 0.000 2.465 80 M HA 0.580 5.060 4.480 0.000 0.000 0.316 80 M C -0.795 175.509 176.300 0.006 0.000 1.121 80 M CA -0.441 54.780 55.300 -0.131 0.000 0.934 80 M CB 2.487 35.042 32.600 -0.074 0.000 1.692 80 M HN 0.465 nan 8.290 nan 0.000 0.444 81 M N 2.320 121.977 119.600 0.095 0.000 2.061 81 M HA 0.248 4.728 4.480 0.000 0.000 0.346 81 M C -0.426 175.967 176.300 0.154 0.000 1.112 81 M CA -0.153 55.289 55.300 0.236 0.000 1.021 81 M CB 1.099 33.855 32.600 0.260 0.000 1.530 81 M HN 0.578 nan 8.290 nan 0.000 0.437 82 Q N 3.211 123.095 119.800 0.139 0.000 2.566 82 Q HA 0.456 4.796 4.340 0.000 0.000 0.221 82 Q C -0.388 175.726 176.000 0.190 0.000 1.195 82 Q CA -0.174 55.689 55.803 0.100 0.000 0.967 82 Q CB 0.580 29.319 28.738 0.001 0.000 1.337 82 Q HN 0.966 nan 8.270 nan 0.000 0.553 83 G N 2.780 111.686 108.800 0.177 0.000 3.069 83 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 83 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 83 G C -1.009 173.842 174.900 -0.083 0.000 1.161 83 G CA -0.648 44.499 45.100 0.079 0.000 0.804 83 G HN 0.669 nan 8.290 nan 0.000 0.608 84 R N 0.177 120.513 120.500 -0.273 0.000 2.960 84 R HA 0.926 5.266 4.340 0.000 0.000 0.249 84 R C -0.746 174.998 176.300 -0.927 0.000 1.192 84 R CA -1.130 54.565 56.100 -0.675 0.000 1.035 84 R CB 0.894 30.913 30.300 -0.467 0.000 1.234 84 R HN 0.361 nan 8.270 nan 0.000 0.493 85 F N -0.582 119.073 119.950 -0.491 0.000 2.458 85 F HA 0.476 5.003 4.527 0.000 0.000 0.330 85 F C -0.083 175.295 175.800 -0.703 0.000 1.082 85 F CA -0.719 56.903 58.000 -0.631 0.000 0.995 85 F CB 1.470 39.927 39.000 -0.905 0.000 1.170 85 F HN 0.428 nan 8.300 nan 0.000 0.478 86 H N 1.362 120.349 119.070 -0.138 0.000 2.768 86 H HA 0.309 4.865 4.556 0.000 0.000 0.371 86 H C 0.822 176.051 175.328 -0.164 0.000 1.151 86 H CA -0.893 54.976 56.048 -0.298 0.000 1.165 86 H CB 1.928 31.088 29.762 -1.003 0.000 1.722 86 H HN 0.721 nan 8.280 nan 0.000 0.543 87 M N 1.116 120.753 119.600 0.061 0.000 2.279 87 M HA -0.132 4.348 4.480 0.000 0.000 0.264 87 M C 0.991 177.290 176.300 -0.001 0.000 1.062 87 M CA 1.584 56.888 55.300 0.008 0.000 1.099 87 M CB -0.352 32.187 32.600 -0.101 0.000 1.394 87 M HN 0.718 nan 8.290 nan 0.000 0.426 88 Y N 0.817 121.180 120.300 0.105 0.000 2.574 88 Y HA 0.134 4.684 4.550 0.000 0.000 0.294 88 Y C 1.164 177.068 175.900 0.007 0.000 1.142 88 Y CA 0.879 58.990 58.100 0.019 0.000 1.314 88 Y CB -1.379 37.070 38.460 -0.019 0.000 0.991 88 Y HN 0.447 nan 8.280 nan 0.000 0.555 89 E N -0.017 120.216 120.200 0.055 0.000 2.474 89 E HA 0.253 4.603 4.350 0.000 0.000 0.194 89 E C 1.616 178.116 176.600 -0.168 0.000 1.041 89 E CA 0.484 56.917 56.400 0.055 0.000 0.874 89 E CB 0.115 29.914 29.700 0.165 0.000 0.914 89 E HN 0.690 nan 8.360 nan 0.000 0.498 90 G N 0.501 109.197 108.800 -0.173 0.000 2.255 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.196 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.196 90 G C -0.253 174.435 174.900 -0.353 0.000 0.998 90 G CA -0.577 44.358 45.100 -0.274 0.000 0.656 90 G HN 0.171 nan 8.290 nan 0.000 0.490 91 Y N 2.991 123.168 120.300 -0.206 0.000 2.442 91 Y HA 0.437 4.987 4.550 -0.000 0.000 0.330 91 Y C -1.238 174.434 175.900 -0.380 0.000 1.129 91 Y CA -1.428 56.486 58.100 -0.309 0.000 1.365 91 Y CB 0.508 38.806 38.460 -0.270 0.000 1.233 91 Y HN 0.056 nan 8.280 nan 0.000 0.529 92 P HA 0.055 nan 4.420 nan 0.000 0.276 92 P C 0.239 177.320 177.300 -0.365 0.000 1.244 92 P CA -0.284 62.534 63.100 -0.470 0.000 0.801 92 P CB 0.815 32.130 31.700 -0.641 0.000 1.006 93 F N 0.151 120.012 119.950 -0.149 0.000 2.307 93 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 93 F C 2.220 178.007 175.800 -0.022 0.000 1.076 93 F CA 0.611 58.570 58.000 -0.068 0.000 1.383 93 F CB -1.231 37.776 39.000 0.012 0.000 1.055 93 F HN 0.507 nan 8.300 nan 0.000 0.526 94 W N 0.092 121.505 121.300 0.189 0.000 2.699 94 W HA 0.025 4.685 4.660 0.000 0.000 0.249 94 W C 1.384 178.032 176.519 0.216 0.000 1.280 94 W CA 0.474 57.923 57.345 0.174 0.000 1.345 94 W CB -1.028 28.521 29.460 0.149 0.000 1.128 94 W HN 0.087 nan 8.180 nan 0.000 0.642 95 K N 0.827 121.056 120.400 -0.286 0.000 2.168 95 K HA -0.009 4.311 4.320 0.000 0.000 0.201 95 K C 2.188 178.606 176.600 -0.303 0.000 1.049 95 K CA 0.775 56.875 56.287 -0.313 0.000 0.974 95 K CB -0.116 32.022 32.500 -0.604 0.000 0.792 95 K HN -0.112 nan 8.250 nan 0.000 0.463 96 V N 1.814 121.610 119.914 -0.197 0.000 2.332 96 V HA -0.249 3.871 4.120 0.000 0.000 0.248 96 V C 2.240 178.317 176.094 -0.027 0.000 1.055 96 V CA 2.446 64.700 62.300 -0.078 0.000 1.038 96 V CB -0.805 31.063 31.823 0.074 0.000 0.651 96 V HN 0.532 nan 8.190 nan 0.000 0.450 97 T N -3.176 111.363 114.554 -0.026 0.000 3.144 97 T HA 0.019 4.369 4.350 0.000 0.000 0.249 97 T C 1.496 176.118 174.700 -0.130 0.000 1.089 97 T CA 0.144 62.193 62.100 -0.084 0.000 0.989 97 T CB -0.461 68.357 68.868 -0.083 0.000 0.992 97 T HN 0.330 nan 8.240 nan 0.000 0.540 98 F N 3.716 123.505 119.950 -0.269 0.000 2.091 98 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 98 F C -1.034 174.454 175.800 -0.520 0.000 1.103 98 F CA 0.959 58.733 58.000 -0.377 0.000 1.228 98 F CB -1.124 37.483 39.000 -0.656 0.000 0.984 98 F HN 0.190 nan 8.300 nan 0.000 0.477 99 P HA -0.167 nan 4.420 nan 0.000 0.216 99 P C 2.030 178.625 177.300 -1.176 0.000 1.150 99 P CA 1.852 64.360 63.100 -0.987 0.000 0.837 99 P CB -0.087 31.178 31.700 -0.724 0.000 0.786 100 V N -0.087 119.407 119.914 -0.700 0.000 2.332 100 V HA -0.258 3.862 4.120 0.000 0.000 0.248 100 V C 2.381 178.216 176.094 -0.431 0.000 1.055 100 V CA 1.862 63.903 62.300 -0.431 0.000 1.038 100 V CB -1.011 30.663 31.823 -0.248 0.000 0.651 100 V HN 0.101 nan 8.190 nan 0.000 0.450 101 R N -0.589 119.540 120.500 -0.618 0.000 2.148 101 R HA -0.043 4.297 4.340 0.000 0.000 0.223 101 R C 2.184 178.196 176.300 -0.479 0.000 1.088 101 R CA 0.953 56.610 56.100 -0.739 0.000 0.985 101 R CB -0.305 29.115 30.300 -1.466 0.000 0.880 101 R HN 0.420 nan 8.270 nan 0.000 0.451 102 V N 0.439 120.029 119.914 -0.540 0.000 2.379 102 V HA -0.199 3.921 4.120 0.000 0.000 0.245 102 V C 1.874 177.948 176.094 -0.035 0.000 1.044 102 V CA 1.485 63.600 62.300 -0.309 0.000 1.036 102 V CB -0.488 31.089 31.823 -0.410 0.000 0.664 102 V HN 0.126 nan 8.190 nan 0.000 0.453 103 F N 0.836 120.731 119.950 -0.092 0.000 2.126 103 F HA -0.154 4.373 4.527 0.000 0.000 0.299 103 F C 2.565 178.354 175.800 -0.019 0.000 1.096 103 F CA 1.721 59.702 58.000 -0.031 0.000 1.255 103 F CB -1.038 37.930 39.000 -0.054 0.000 0.997 103 F HN 0.108 nan 8.300 nan 0.000 0.479 104 R N 0.980 121.562 120.500 0.137 0.000 2.083 104 R HA -0.123 4.217 4.340 0.000 0.000 0.237 104 R C 2.036 178.398 176.300 0.104 0.000 1.137 104 R CA 1.453 57.610 56.100 0.095 0.000 0.951 104 R CB -1.068 29.268 30.300 0.061 0.000 0.851 104 R HN 0.341 nan 8.270 nan 0.000 0.434 105 L N 0.242 121.520 121.223 0.091 0.000 2.456 105 L HA -0.044 4.296 4.340 0.000 0.000 0.224 105 L C 1.681 178.609 176.870 0.097 0.000 1.148 105 L CA 0.522 55.411 54.840 0.081 0.000 0.825 105 L CB -0.195 41.884 42.059 0.034 0.000 0.937 105 L HN 0.221 nan 8.230 nan 0.000 0.450 106 L N -0.863 120.441 121.223 0.134 0.000 2.509 106 L HA 0.159 4.499 4.340 0.000 0.000 0.222 106 L C 1.491 178.432 176.870 0.118 0.000 1.123 106 L CA 0.693 55.625 54.840 0.152 0.000 0.856 106 L CB -0.093 42.108 42.059 0.237 0.000 0.985 106 L HN 0.449 nan 8.230 nan 0.000 0.456 107 G N -0.334 108.525 108.800 0.099 0.000 2.184 107 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 107 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 107 G C 0.225 175.162 174.900 0.060 0.000 0.995 107 G CA -0.186 44.957 45.100 0.072 0.000 0.651 107 G HN 0.020 nan 8.290 nan 0.000 0.511 108 V N 0.849 120.805 119.914 0.070 0.000 2.673 108 V HA 0.275 4.395 4.120 0.000 0.000 0.303 108 V C 1.283 177.396 176.094 0.032 0.000 1.046 108 V CA 1.407 63.728 62.300 0.035 0.000 1.126 108 V CB 1.330 33.165 31.823 0.021 0.000 0.934 108 V HN 0.506 nan 8.190 nan 0.000 0.487 109 E N 1.228 121.435 120.200 0.012 0.000 2.485 109 E HA 0.148 4.498 4.350 0.000 0.000 0.213 109 E C -0.020 176.583 176.600 0.006 0.000 0.923 109 E CA 0.145 56.552 56.400 0.012 0.000 1.054 109 E CB 1.028 30.733 29.700 0.009 0.000 1.077 109 E HN 0.724 nan 8.360 nan 0.000 0.509 110 T N 1.342 115.893 114.554 -0.005 0.000 2.861 110 T HA 0.498 4.848 4.350 0.000 0.000 0.287 110 T C -1.328 173.366 174.700 -0.010 0.000 1.003 110 T CA -0.572 61.527 62.100 -0.002 0.000 0.977 110 T CB 2.063 70.927 68.868 -0.007 0.000 0.996 110 T HN -0.082 nan 8.240 nan 0.000 0.448 111 L N 3.745 124.976 121.223 0.014 0.000 2.356 111 L HA 0.783 5.123 4.340 0.000 0.000 0.277 111 L C -1.319 175.575 176.870 0.040 0.000 0.996 111 L CA -0.574 54.271 54.840 0.008 0.000 0.822 111 L CB 1.620 43.691 42.059 0.019 0.000 1.256 111 L HN 0.467 nan 8.230 nan 0.000 0.413 112 V N 5.732 125.656 119.914 0.017 0.000 2.409 112 V HA 0.578 4.698 4.120 0.000 0.000 0.291 112 V C -0.438 175.600 176.094 -0.093 0.000 1.020 112 V CA -0.618 61.705 62.300 0.038 0.000 0.848 112 V CB 1.764 33.645 31.823 0.098 0.000 0.990 112 V HN 0.612 nan 8.190 nan 0.000 0.430 113 V N 2.268 122.070 119.914 -0.186 0.000 2.513 113 V HA 0.998 5.118 4.120 0.000 0.000 0.299 113 V C -0.052 175.761 176.094 -0.468 0.000 1.035 113 V CA -0.308 61.843 62.300 -0.248 0.000 0.889 113 V CB 1.609 33.323 31.823 -0.181 0.000 0.988 113 V HN 0.927 nan 8.190 nan 0.000 0.440 114 T N 1.228 115.523 114.554 -0.432 0.000 2.906 114 T HA 0.742 5.092 4.350 0.000 0.000 0.295 114 T C -0.788 173.752 174.700 -0.267 0.000 1.075 114 T CA -0.522 61.247 62.100 -0.552 0.000 1.005 114 T CB 2.199 70.698 68.868 -0.615 0.000 1.136 114 T HN 1.280 nan 8.240 nan 0.000 0.498 115 N N -0.122 118.468 118.700 -0.183 0.000 3.179 115 N HA 0.552 5.292 4.740 0.000 0.000 0.250 115 N C -1.584 173.960 175.510 0.056 0.000 1.507 115 N CA -1.329 51.700 53.050 -0.036 0.000 0.883 115 N CB 1.551 40.009 38.487 -0.048 0.000 1.435 115 N HN 0.958 nan 8.380 nan 0.000 0.532 116 A N -0.243 122.655 122.820 0.131 0.000 2.324 116 A HA 0.885 5.205 4.320 0.000 0.000 0.330 116 A C -0.735 176.975 177.584 0.211 0.000 1.165 116 A CA -0.308 51.823 52.037 0.157 0.000 0.813 116 A CB 1.121 20.219 19.000 0.164 0.000 1.197 116 A HN 0.975 nan 8.150 nan 0.000 0.484 117 A N 0.930 123.872 122.820 0.203 0.000 2.556 117 A HA 0.817 5.137 4.320 0.000 0.000 0.294 117 A C 0.045 177.729 177.584 0.167 0.000 1.091 117 A CA -0.088 52.089 52.037 0.233 0.000 0.704 117 A CB 1.273 20.465 19.000 0.319 0.000 1.300 117 A HN 1.871 nan 8.150 nan 0.000 0.406 118 G N -0.027 108.855 108.800 0.137 0.000 2.356 118 G HA2 0.529 4.489 3.960 0.000 0.000 0.298 118 G HA3 0.529 4.489 3.960 0.000 0.000 0.298 118 G C 0.324 175.283 174.900 0.098 0.000 1.145 118 G CA 0.183 45.335 45.100 0.087 0.000 0.850 118 G HN 1.248 nan 8.290 nan 0.000 0.487 119 G N 0.745 109.610 108.800 0.108 0.000 2.355 119 G HA2 0.406 4.366 3.960 0.000 0.000 0.276 119 G HA3 0.406 4.366 3.960 0.000 0.000 0.276 119 G C 0.716 175.621 174.900 0.008 0.000 1.198 119 G CA -0.499 44.683 45.100 0.136 0.000 0.876 119 G HN 0.537 nan 8.290 nan 0.000 0.478 120 L N 2.084 123.263 121.223 -0.073 0.000 2.425 120 L HA 0.170 4.510 4.340 0.000 0.000 0.215 120 L C 1.243 177.982 176.870 -0.220 0.000 1.065 120 L CA -0.248 54.522 54.840 -0.117 0.000 0.842 120 L CB -0.012 41.988 42.059 -0.099 0.000 1.033 120 L HN 0.423 nan 8.230 nan 0.000 0.474 121 N N 1.419 119.844 118.700 -0.457 0.000 2.452 121 N HA 0.025 4.765 4.740 0.000 0.000 0.266 121 N C -1.894 173.361 175.510 -0.425 0.000 1.175 121 N CA -1.331 51.344 53.050 -0.625 0.000 0.945 121 N CB 1.598 39.263 38.487 -1.369 0.000 1.063 121 N HN -0.133 nan 8.380 nan 0.000 0.472 122 P HA -0.085 nan 4.420 nan 0.000 0.218 122 P C 0.061 177.342 177.300 -0.031 0.000 1.146 122 P CA 1.417 64.460 63.100 -0.095 0.000 0.813 122 P CB 0.189 31.847 31.700 -0.069 0.000 0.778 123 N N -2.391 116.291 118.700 -0.030 0.000 2.461 123 N HA 0.010 4.750 4.740 0.000 0.000 0.188 123 N C -0.048 175.654 175.510 0.320 0.000 1.134 123 N CA -0.031 53.090 53.050 0.117 0.000 0.878 123 N CB -0.157 38.409 38.487 0.132 0.000 0.972 123 N HN 0.031 nan 8.380 nan 0.000 0.456 124 F N 1.599 121.546 119.950 -0.005 0.000 2.371 124 F HA 0.360 4.887 4.527 -0.000 0.000 0.329 124 F C 0.884 176.682 175.800 -0.004 0.000 1.107 124 F CA -1.050 56.946 58.000 -0.006 0.000 1.137 124 F CB 0.627 39.624 39.000 -0.005 0.000 1.214 124 F HN -0.114 nan 8.300 nan 0.000 0.536 125 E N 0.527 120.822 120.200 0.158 0.000 2.312 125 E HA 0.364 4.714 4.350 0.000 0.000 0.267 125 E C -1.007 175.625 176.600 0.054 0.000 0.894 125 E CA -0.966 55.485 56.400 0.084 0.000 0.773 125 E CB 2.532 32.263 29.700 0.051 0.000 1.241 125 E HN 0.153 nan 8.360 nan 0.000 0.432 126 V N 1.185 121.124 119.914 0.043 0.000 2.694 126 V HA 0.253 4.373 4.120 0.000 0.000 0.306 126 V C 1.503 177.608 176.094 0.019 0.000 1.054 126 V CA 1.819 64.138 62.300 0.030 0.000 1.161 126 V CB 0.276 32.111 31.823 0.020 0.000 0.916 126 V HN 1.037 nan 8.190 nan 0.000 0.490 127 G N 3.349 112.158 108.800 0.015 0.000 2.234 127 G HA2 -0.193 3.768 3.960 0.000 0.000 0.235 127 G HA3 -0.193 3.768 3.960 0.000 0.000 0.235 127 G C 0.046 174.937 174.900 -0.016 0.000 0.997 127 G CA 0.065 45.173 45.100 0.012 0.000 0.623 127 G HN 0.665 nan 8.290 nan 0.000 0.514 128 D N 0.492 120.856 120.400 -0.059 0.000 2.423 128 D HA 0.447 5.087 4.640 0.000 0.000 0.238 128 D C 0.748 176.921 176.300 -0.211 0.000 1.142 128 D CA 0.365 54.263 54.000 -0.169 0.000 0.884 128 D CB 0.655 41.284 40.800 -0.284 0.000 1.199 128 D HN 0.339 nan 8.370 nan 0.000 0.438 129 I N 2.451 122.819 120.570 -0.338 0.000 2.362 129 I HA 0.242 4.412 4.170 0.000 0.000 0.289 129 I C 0.009 175.856 176.117 -0.450 0.000 0.994 129 I CA -0.480 60.609 61.300 -0.352 0.000 1.158 129 I CB 1.504 39.200 38.000 -0.508 0.000 1.315 129 I HN 0.106 nan 8.210 nan 0.000 0.451 130 M N 7.712 127.143 119.600 -0.283 0.000 2.181 130 M HA 0.468 4.948 4.480 0.000 0.000 0.323 130 M C -1.333 174.896 176.300 -0.118 0.000 1.004 130 M CA -0.722 54.420 55.300 -0.264 0.000 0.941 130 M CB 1.295 33.770 32.600 -0.209 0.000 1.579 130 M HN 0.465 nan 8.290 nan 0.000 0.427 131 L N 5.912 127.050 121.223 -0.141 0.000 2.410 131 L HA 0.238 4.578 4.340 0.000 0.000 0.273 131 L C -0.173 176.630 176.870 -0.112 0.000 1.152 131 L CA -0.104 54.684 54.840 -0.087 0.000 0.855 131 L CB 0.423 42.446 42.059 -0.060 0.000 1.129 131 L HN 0.683 nan 8.230 nan 0.000 0.463 132 I N 4.431 124.868 120.570 -0.223 0.000 2.421 132 I HA 0.038 4.208 4.170 0.000 0.000 0.291 132 I C 1.372 177.203 176.117 -0.477 0.000 1.089 132 I CA 0.266 61.333 61.300 -0.388 0.000 1.354 132 I CB 0.614 38.234 38.000 -0.633 0.000 1.413 132 I HN 0.698 nan 8.210 nan 0.000 0.513 133 R N 3.501 123.836 120.500 -0.274 0.000 2.189 133 R HA 0.070 4.410 4.340 0.000 0.000 0.203 133 R C -0.049 176.167 176.300 -0.140 0.000 1.012 133 R CA 0.727 56.750 56.100 -0.128 0.000 1.015 133 R CB 0.447 30.745 30.300 -0.002 0.000 0.938 133 R HN 0.714 nan 8.270 nan 0.000 0.472 134 D N -1.183 119.076 120.400 -0.235 0.000 2.671 134 D HA 0.135 4.775 4.640 0.000 0.000 0.273 134 D C -1.670 174.627 176.300 -0.005 0.000 1.264 134 D CA -0.506 53.458 54.000 -0.061 0.000 0.788 134 D CB 1.190 41.999 40.800 0.017 0.000 1.324 134 D HN 0.301 nan 8.370 nan 0.000 0.424 135 H N -0.654 118.516 119.070 0.166 0.000 2.946 135 H HA 0.699 5.255 4.556 -0.000 0.000 0.365 135 H C -0.926 174.468 175.328 0.110 0.000 1.197 135 H CA -1.008 55.142 56.048 0.170 0.000 1.131 135 H CB 1.443 31.377 29.762 0.286 0.000 1.849 135 H HN 0.261 nan 8.280 nan 0.000 0.555 136 I N 1.792 122.541 120.570 0.298 0.000 2.418 136 I HA 0.154 4.324 4.170 0.000 0.000 0.287 136 I C -0.299 175.805 176.117 -0.022 0.000 1.008 136 I CA -0.479 60.892 61.300 0.118 0.000 1.104 136 I CB 1.852 39.867 38.000 0.024 0.000 1.264 136 I HN 0.618 nan 8.210 nan 0.000 0.438 137 N N 6.960 125.568 118.700 -0.154 0.000 2.817 137 N HA 0.304 5.044 4.740 0.000 0.000 0.234 137 N C 0.842 176.010 175.510 -0.569 0.000 1.066 137 N CA -0.342 52.543 53.050 -0.275 0.000 0.926 137 N CB 0.830 39.223 38.487 -0.156 0.000 1.176 137 N HN 0.645 nan 8.380 nan 0.000 0.506 138 L N 3.269 124.225 121.223 -0.445 0.000 2.017 138 L HA -0.067 4.273 4.340 0.000 0.000 0.208 138 L C -0.697 176.082 176.870 -0.151 0.000 1.073 138 L CA 1.328 55.928 54.840 -0.400 0.000 0.745 138 L CB -1.391 40.576 42.059 -0.153 0.000 0.894 138 L HN 0.429 nan 8.230 nan 0.000 0.432 139 P HA -0.139 nan 4.420 nan 0.000 0.218 139 P C 1.566 178.948 177.300 0.136 0.000 1.148 139 P CA 1.654 64.825 63.100 0.118 0.000 0.822 139 P CB -0.179 31.689 31.700 0.280 0.000 0.784 140 G N -1.030 107.803 108.800 0.055 0.000 2.422 140 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 140 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 140 G C 1.163 176.215 174.900 0.254 0.000 1.146 140 G CA 0.323 45.494 45.100 0.118 0.000 0.769 140 G HN 0.115 nan 8.290 nan 0.000 0.547 141 F N 1.997 122.000 119.950 0.089 0.000 2.192 141 F HA -0.045 4.482 4.527 0.000 0.000 0.301 141 F C 2.753 178.593 175.800 0.067 0.000 1.079 141 F CA 0.949 58.992 58.000 0.073 0.000 1.303 141 F CB -0.662 38.376 39.000 0.062 0.000 1.024 141 F HN 0.105 nan 8.300 nan 0.000 0.494 142 S N -1.378 114.478 115.700 0.260 0.000 2.548 142 S HA 0.346 4.816 4.470 0.000 0.000 0.215 142 S C 1.883 176.563 174.600 0.134 0.000 0.976 142 S CA 0.609 58.907 58.200 0.163 0.000 0.908 142 S CB 0.233 63.510 63.200 0.128 0.000 0.781 142 S HN 0.570 nan 8.310 nan 0.000 0.519 143 G N 1.477 110.371 108.800 0.156 0.000 2.218 143 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 143 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 143 G C -0.215 174.773 174.900 0.147 0.000 0.994 143 G CA -0.523 44.658 45.100 0.135 0.000 0.637 143 G HN 0.381 nan 8.290 nan 0.000 0.505 144 E N 1.599 121.898 120.200 0.164 0.000 1.985 144 E HA 0.230 4.580 4.350 0.000 0.000 0.268 144 E C -0.189 176.638 176.600 0.379 0.000 1.219 144 E CA 0.123 56.648 56.400 0.208 0.000 0.942 144 E CB 0.308 30.099 29.700 0.151 0.000 1.045 144 E HN 0.453 nan 8.360 nan 0.000 0.413 145 N N 3.602 122.506 118.700 0.341 0.000 2.287 145 N HA 0.198 4.939 4.740 0.000 0.000 0.289 145 N C -2.205 173.463 175.510 0.264 0.000 1.066 145 N CA -1.685 51.522 53.050 0.261 0.000 0.841 145 N CB 2.298 40.871 38.487 0.143 0.000 1.599 145 N HN -0.038 nan 8.380 nan 0.000 0.476 146 P HA -0.008 nan 4.420 nan 0.000 0.225 146 P C 0.977 178.328 177.300 0.086 0.000 1.148 146 P CA 0.771 63.975 63.100 0.173 0.000 0.779 146 P CB 0.582 32.297 31.700 0.025 0.000 0.780 147 L N -1.268 119.957 121.223 0.002 0.000 2.607 147 L HA 0.192 4.532 4.340 0.000 0.000 0.228 147 L C 1.595 178.447 176.870 -0.030 0.000 1.123 147 L CA -0.410 54.377 54.840 -0.088 0.000 0.890 147 L CB -0.330 41.607 42.059 -0.203 0.000 1.103 147 L HN -0.118 nan 8.230 nan 0.000 0.468 148 R N 1.405 121.931 120.500 0.043 0.000 2.522 148 R HA 0.365 4.705 4.340 0.000 0.000 0.284 148 R C 0.300 176.608 176.300 0.013 0.000 1.032 148 R CA 1.025 57.151 56.100 0.044 0.000 1.049 148 R CB 0.267 30.618 30.300 0.086 0.000 0.956 148 R HN 0.236 nan 8.270 nan 0.000 0.422 149 G N 4.029 112.825 108.800 -0.006 0.000 2.373 149 G HA2 -0.145 3.815 3.960 0.000 0.000 0.634 149 G HA3 -0.145 3.815 3.960 0.000 0.000 0.634 149 G C -2.742 172.140 174.900 -0.030 0.000 1.267 149 G CA -1.126 43.958 45.100 -0.026 0.000 1.008 149 G HN 0.543 nan 8.290 nan 0.000 0.497 150 P HA 0.280 nan 4.420 nan 0.000 0.265 150 P C -0.096 177.200 177.300 -0.008 0.000 1.193 150 P CA -0.070 63.017 63.100 -0.021 0.000 0.765 150 P CB 0.447 32.139 31.700 -0.014 0.000 0.823 151 N N 2.036 120.726 118.700 -0.016 0.000 2.514 151 N HA 0.101 4.841 4.740 0.000 0.000 0.277 151 N C -0.411 175.143 175.510 0.074 0.000 1.126 151 N CA -0.317 52.743 53.050 0.017 0.000 0.978 151 N CB 0.461 38.937 38.487 -0.019 0.000 1.106 151 N HN 0.192 nan 8.380 nan 0.000 0.461 152 E N 2.300 122.601 120.200 0.169 0.000 2.001 152 E HA 0.035 4.385 4.350 0.000 0.000 0.279 152 E C 0.685 177.370 176.600 0.141 0.000 1.045 152 E CA -0.394 56.116 56.400 0.183 0.000 0.833 152 E CB 0.310 30.233 29.700 0.372 0.000 1.077 152 E HN 0.593 nan 8.360 nan 0.000 0.397 153 E N 5.167 125.379 120.200 0.020 0.000 2.267 153 E HA -0.251 4.099 4.350 0.000 0.000 0.197 153 E C 0.792 177.334 176.600 -0.098 0.000 0.998 153 E CA 1.022 57.404 56.400 -0.030 0.000 0.830 153 E CB -0.115 29.552 29.700 -0.056 0.000 0.751 153 E HN 0.492 nan 8.360 nan 0.000 0.491 154 R N -1.000 119.379 120.500 -0.203 0.000 2.307 154 R HA 0.075 4.415 4.340 0.000 0.000 0.199 154 R C 1.211 177.321 176.300 -0.317 0.000 1.000 154 R CA 0.702 56.587 56.100 -0.359 0.000 1.023 154 R CB -0.066 29.783 30.300 -0.752 0.000 0.908 154 R HN 0.147 nan 8.270 nan 0.000 0.473 155 F N -1.288 118.653 119.950 -0.015 0.000 2.514 155 F HA 0.356 4.883 4.527 0.000 0.000 0.281 155 F C 1.344 176.970 175.800 -0.290 0.000 1.060 155 F CA 0.556 58.517 58.000 -0.065 0.000 1.397 155 F CB 0.492 39.509 39.000 0.029 0.000 1.129 155 F HN 0.004 nan 8.300 nan 0.000 0.620 156 G N -0.604 108.071 108.800 -0.210 0.000 2.341 156 G HA2 0.426 4.386 3.960 0.000 0.000 0.299 156 G HA3 0.426 4.386 3.960 0.000 0.000 0.299 156 G C -1.567 173.196 174.900 -0.229 0.000 1.274 156 G CA -0.195 44.608 45.100 -0.495 0.000 0.853 156 G HN 0.170 nan 8.290 nan 0.000 0.493 157 V N -1.162 118.664 119.914 -0.147 0.000 3.036 157 V HA 0.708 4.828 4.120 0.000 0.000 0.308 157 V C 1.789 177.949 176.094 0.109 0.000 1.070 157 V CA 0.350 62.662 62.300 0.021 0.000 1.056 157 V CB 1.448 33.289 31.823 0.030 0.000 1.084 157 V HN 1.018 nan 8.190 nan 0.000 0.471 158 R N 1.962 122.420 120.500 -0.068 0.000 2.081 158 R HA 0.062 4.402 4.340 0.000 0.000 0.235 158 R C 0.369 176.345 176.300 -0.540 0.000 1.131 158 R CA 1.749 57.624 56.100 -0.374 0.000 0.960 158 R CB -0.406 29.507 30.300 -0.646 0.000 0.856 158 R HN 0.718 nan 8.270 nan 0.000 0.436 159 F N 2.684 122.691 119.950 0.094 0.000 2.366 159 F HA 0.420 4.947 4.527 -0.000 0.000 0.357 159 F C -1.953 173.899 175.800 0.087 0.000 1.107 159 F CA -2.854 55.194 58.000 0.079 0.000 1.208 159 F CB 0.941 39.975 39.000 0.057 0.000 1.464 159 F HN 0.025 nan 8.300 nan 0.000 0.501 160 P HA 0.381 nan 4.420 nan 0.000 0.275 160 P C -0.517 176.871 177.300 0.146 0.000 1.227 160 P CA -0.243 62.964 63.100 0.179 0.000 0.781 160 P CB 1.613 33.442 31.700 0.216 0.000 0.906 161 A N 3.230 126.113 122.820 0.105 0.000 2.340 161 A HA 0.482 4.802 4.320 0.000 0.000 0.268 161 A C 0.850 178.468 177.584 0.057 0.000 1.100 161 A CA -0.336 51.748 52.037 0.079 0.000 0.803 161 A CB 0.258 19.294 19.000 0.059 0.000 1.043 161 A HN 0.526 nan 8.150 nan 0.000 0.488 162 M N 1.353 120.980 119.600 0.045 0.000 2.279 162 M HA 0.028 4.508 4.480 0.000 0.000 0.306 162 M C 1.735 178.021 176.300 -0.024 0.000 0.965 162 M CA 0.797 56.102 55.300 0.009 0.000 1.038 162 M CB -0.583 32.037 32.600 0.034 0.000 1.636 162 M HN 0.901 nan 8.290 nan 0.000 0.574 163 S N 1.005 116.709 115.700 0.007 0.000 2.500 163 S HA -0.091 4.379 4.470 0.000 0.000 0.239 163 S C 0.846 175.459 174.600 0.022 0.000 0.989 163 S CA 1.307 59.515 58.200 0.013 0.000 0.951 163 S CB -0.519 62.698 63.200 0.027 0.000 0.759 163 S HN 0.541 nan 8.310 nan 0.000 0.523 164 D N -0.012 120.395 120.400 0.011 0.000 2.623 164 D HA 0.465 5.105 4.640 0.000 0.000 0.252 164 D C 1.173 177.464 176.300 -0.015 0.000 1.294 164 D CA 0.190 54.203 54.000 0.022 0.000 0.824 164 D CB 0.110 40.925 40.800 0.024 0.000 1.070 164 D HN 0.300 nan 8.370 nan 0.000 0.487 165 A N 0.057 122.827 122.820 -0.084 0.000 1.902 165 A HA -0.115 4.205 4.320 0.000 0.000 0.217 165 A C 0.326 177.683 177.584 -0.378 0.000 1.181 165 A CA 0.761 52.638 52.037 -0.266 0.000 0.623 165 A CB -0.712 18.030 19.000 -0.430 0.000 0.818 165 A HN 0.314 nan 8.150 nan 0.000 0.443 166 Y N 0.744 121.064 120.300 0.032 0.000 2.454 166 Y HA 0.370 4.920 4.550 0.000 0.000 0.345 166 Y C 0.041 175.995 175.900 0.090 0.000 0.970 166 Y CA -1.462 56.675 58.100 0.062 0.000 1.204 166 Y CB 0.051 38.540 38.460 0.048 0.000 1.122 166 Y HN 0.256 nan 8.280 nan 0.000 0.514 167 D N 2.202 122.718 120.400 0.193 0.000 2.581 167 D HA -0.052 4.588 4.640 0.000 0.000 0.238 167 D C 0.853 177.261 176.300 0.180 0.000 1.145 167 D CA 0.438 54.532 54.000 0.155 0.000 0.866 167 D CB 0.860 41.738 40.800 0.130 0.000 1.151 167 D HN 0.493 nan 8.370 nan 0.000 0.500 168 R N 2.493 123.071 120.500 0.130 0.000 2.066 168 R HA -0.066 4.274 4.340 0.000 0.000 0.232 168 R C 1.531 177.896 176.300 0.107 0.000 1.131 168 R CA 1.283 57.457 56.100 0.122 0.000 0.955 168 R CB -0.215 30.138 30.300 0.090 0.000 0.851 168 R HN 0.535 nan 8.270 nan 0.000 0.432 169 D N 0.187 120.631 120.400 0.074 0.000 2.144 169 D HA -0.150 4.490 4.640 0.000 0.000 0.199 169 D C 1.807 178.122 176.300 0.025 0.000 0.984 169 D CA 1.141 55.168 54.000 0.046 0.000 0.834 169 D CB -0.045 40.770 40.800 0.025 0.000 0.955 169 D HN 0.110 nan 8.370 nan 0.000 0.465 170 M N 0.533 120.143 119.600 0.017 0.000 2.175 170 M HA -0.063 4.417 4.480 0.000 0.000 0.264 170 M C 2.145 178.401 176.300 -0.073 0.000 1.063 170 M CA 1.100 56.338 55.300 -0.103 0.000 1.119 170 M CB -0.827 31.703 32.600 -0.117 0.000 1.377 170 M HN -0.034 nan 8.290 nan 0.000 0.415 171 R N -0.507 120.085 120.500 0.152 0.000 2.120 171 R HA -0.135 4.205 4.340 0.000 0.000 0.234 171 R C 2.221 178.637 176.300 0.192 0.000 1.123 171 R CA 0.873 57.113 56.100 0.232 0.000 0.975 171 R CB -0.110 30.355 30.300 0.275 0.000 0.866 171 R HN 0.437 nan 8.270 nan 0.000 0.446 172 Q N 0.579 120.479 119.800 0.166 0.000 2.079 172 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 172 Q C 1.904 177.981 176.000 0.128 0.000 0.974 172 Q CA 1.204 57.115 55.803 0.180 0.000 0.840 172 Q CB 0.022 28.826 28.738 0.110 0.000 0.898 172 Q HN 0.137 nan 8.270 nan 0.000 0.430 173 K N 0.742 121.161 120.400 0.032 0.000 2.097 173 K HA -0.049 4.271 4.320 0.000 0.000 0.206 173 K C 1.990 178.592 176.600 0.002 0.000 1.049 173 K CA 1.187 57.465 56.287 -0.014 0.000 0.933 173 K CB -0.609 31.828 32.500 -0.106 0.000 0.717 173 K HN 0.176 nan 8.250 nan 0.000 0.442 174 A N 1.655 124.451 122.820 -0.040 0.000 1.940 174 A HA -0.201 4.119 4.320 0.000 0.000 0.219 174 A C 2.035 179.733 177.584 0.191 0.000 1.176 174 A CA 1.429 53.501 52.037 0.058 0.000 0.631 174 A CB -0.640 18.422 19.000 0.103 0.000 0.814 174 A HN 0.317 nan 8.150 nan 0.000 0.446 175 H N -0.237 118.946 119.070 0.189 0.000 2.357 175 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 175 H C 2.573 178.018 175.328 0.194 0.000 1.082 175 H CA 1.613 57.763 56.048 0.170 0.000 1.342 175 H CB -0.275 29.546 29.762 0.098 0.000 1.389 175 H HN 0.490 nan 8.280 nan 0.000 0.511 176 S N 0.028 115.882 115.700 0.257 0.000 2.356 176 S HA -0.123 4.347 4.470 0.000 0.000 0.223 176 S C 2.277 176.981 174.600 0.174 0.000 1.032 176 S CA 1.659 59.963 58.200 0.173 0.000 1.005 176 S CB -0.300 62.966 63.200 0.109 0.000 0.867 176 S HN 0.475 nan 8.310 nan 0.000 0.449 177 T N 1.280 115.954 114.554 0.200 0.000 2.746 177 T HA -0.142 4.208 4.350 0.000 0.000 0.267 177 T C 1.347 176.218 174.700 0.286 0.000 1.039 177 T CA 1.012 63.243 62.100 0.217 0.000 1.142 177 T CB -0.354 68.645 68.868 0.219 0.000 0.866 177 T HN 0.581 nan 8.240 nan 0.000 0.444 178 W N 2.394 123.791 121.300 0.162 0.000 2.342 178 W HA -0.121 4.539 4.660 0.000 0.000 0.297 178 W C 1.836 178.347 176.519 -0.012 0.000 1.213 178 W CA 1.166 58.502 57.345 -0.014 0.000 1.251 178 W CB -0.158 29.224 29.460 -0.131 0.000 1.136 178 W HN 0.289 nan 8.180 nan 0.000 0.526 179 K N 0.082 120.583 120.400 0.170 0.000 2.057 179 K HA -0.207 4.113 4.320 0.000 0.000 0.207 179 K C 2.010 178.592 176.600 -0.030 0.000 1.049 179 K CA 1.628 57.951 56.287 0.060 0.000 0.931 179 K CB -0.483 32.081 32.500 0.106 0.000 0.714 179 K HN 0.257 nan 8.250 nan 0.000 0.440 180 Q N -0.004 119.795 119.800 -0.003 0.000 2.437 180 Q HA -0.017 4.323 4.340 0.000 0.000 0.210 180 Q C 1.675 177.627 176.000 -0.080 0.000 0.972 180 Q CA 0.815 56.603 55.803 -0.025 0.000 0.903 180 Q CB 0.029 28.771 28.738 0.008 0.000 0.967 180 Q HN 0.365 nan 8.270 nan 0.000 0.486 181 M N -1.049 118.455 119.600 -0.160 0.000 2.556 181 M HA 0.090 4.570 4.480 0.000 0.000 0.245 181 M C 0.947 177.079 176.300 -0.281 0.000 1.128 181 M CA 0.598 55.754 55.300 -0.241 0.000 1.069 181 M CB 0.464 32.833 32.600 -0.385 0.000 1.469 181 M HN 0.353 nan 8.290 nan 0.000 0.494 182 G N 1.234 109.881 108.800 -0.256 0.000 2.198 182 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 182 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 182 G C -0.265 174.472 174.900 -0.271 0.000 1.025 182 G CA -0.128 44.847 45.100 -0.208 0.000 0.769 182 G HN 0.420 nan 8.290 nan 0.000 0.507 183 E N -0.067 119.847 120.200 -0.477 0.000 2.384 183 E HA 0.158 4.508 4.350 0.000 0.000 0.266 183 E C 1.362 177.843 176.600 -0.199 0.000 1.012 183 E CA -0.288 55.818 56.400 -0.490 0.000 0.901 183 E CB 0.687 29.721 29.700 -1.110 0.000 0.967 183 E HN 0.375 nan 8.360 nan 0.000 0.435 184 Q N 1.431 121.173 119.800 -0.097 0.000 2.187 184 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 184 Q C 0.753 176.788 176.000 0.058 0.000 0.957 184 Q CA 0.758 56.551 55.803 -0.016 0.000 0.857 184 Q CB 0.017 28.744 28.738 -0.019 0.000 0.929 184 Q HN 0.214 nan 8.270 nan 0.000 0.453 185 R N 1.667 122.235 120.500 0.114 0.000 2.459 185 R HA 0.083 4.423 4.340 0.000 0.000 0.281 185 R C -0.229 176.259 176.300 0.314 0.000 1.050 185 R CA -0.049 56.152 56.100 0.169 0.000 1.055 185 R CB 0.576 30.971 30.300 0.157 0.000 1.045 185 R HN -0.123 nan 8.270 nan 0.000 0.495 186 E N 2.416 122.713 120.200 0.162 0.000 2.366 186 E HA 0.049 4.399 4.350 0.000 0.000 0.266 186 E C -0.573 175.920 176.600 -0.178 0.000 1.051 186 E CA -0.653 55.812 56.400 0.108 0.000 0.884 186 E CB 0.817 30.541 29.700 0.040 0.000 1.006 186 E HN 0.333 nan 8.360 nan 0.000 0.417 187 L N 4.084 125.019 121.223 -0.480 0.000 2.369 187 L HA 0.029 4.369 4.340 0.000 0.000 0.279 187 L C 0.167 176.787 176.870 -0.416 0.000 1.108 187 L CA 0.098 54.368 54.840 -0.949 0.000 0.852 187 L CB 0.311 41.664 42.059 -1.177 0.000 1.169 187 L HN 0.242 nan 8.230 nan 0.000 0.452 188 Q N 4.006 123.530 119.800 -0.460 0.000 2.396 188 Q HA 0.341 4.681 4.340 0.000 0.000 0.221 188 Q C -0.552 175.339 176.000 -0.180 0.000 1.025 188 Q CA -0.110 55.503 55.803 -0.317 0.000 0.946 188 Q CB 0.962 29.286 28.738 -0.690 0.000 1.224 188 Q HN 0.721 nan 8.270 nan 0.000 0.539 189 E N -1.403 118.787 120.200 -0.017 0.000 2.347 189 E HA 0.582 4.932 4.350 0.000 0.000 0.285 189 E C -1.308 175.368 176.600 0.126 0.000 0.925 189 E CA -0.324 56.104 56.400 0.046 0.000 0.779 189 E CB 1.365 31.134 29.700 0.116 0.000 1.233 189 E HN 0.718 nan 8.360 nan 0.000 0.414 190 G N 1.215 110.074 108.800 0.099 0.000 2.427 190 G HA2 0.306 4.266 3.960 0.000 0.000 0.306 190 G HA3 0.306 4.266 3.960 0.000 0.000 0.306 190 G C -1.229 173.710 174.900 0.064 0.000 1.280 190 G CA -0.574 44.598 45.100 0.120 0.000 0.837 190 G HN 0.344 nan 8.290 nan 0.000 0.482 191 T N 0.702 115.302 114.554 0.076 0.000 2.771 191 T HA 0.475 4.825 4.350 0.000 0.000 0.291 191 T C -1.081 173.696 174.700 0.128 0.000 0.954 191 T CA 0.149 62.292 62.100 0.073 0.000 1.045 191 T CB 0.970 69.871 68.868 0.054 0.000 0.917 191 T HN 0.461 nan 8.240 nan 0.000 0.484 192 Y N 3.720 124.024 120.300 0.005 0.000 2.342 192 Y HA 0.609 5.159 4.550 -0.000 0.000 0.334 192 Y C -0.537 175.392 175.900 0.048 0.000 1.067 192 Y CA -0.837 57.278 58.100 0.025 0.000 1.128 192 Y CB 0.998 39.455 38.460 -0.004 0.000 1.200 192 Y HN 0.441 nan 8.280 nan 0.000 0.464 193 V N 8.613 128.254 119.914 -0.455 0.000 2.555 193 V HA 0.496 4.616 4.120 0.000 0.000 0.302 193 V C -0.990 174.771 176.094 -0.556 0.000 1.038 193 V CA -0.823 61.279 62.300 -0.331 0.000 0.887 193 V CB 1.528 33.242 31.823 -0.182 0.000 0.991 193 V HN 0.964 nan 8.190 nan 0.000 0.434 194 M N 7.103 126.530 119.600 -0.289 0.000 2.364 194 M HA 0.668 5.148 4.480 0.000 0.000 0.334 194 M C -1.758 174.493 176.300 -0.083 0.000 1.107 194 M CA -0.645 54.549 55.300 -0.176 0.000 0.988 194 M CB 1.590 34.189 32.600 -0.003 0.000 1.673 194 M HN 0.703 nan 8.290 nan 0.000 0.441 195 L N 2.487 123.697 121.223 -0.022 0.000 2.303 195 L HA 0.815 5.155 4.340 0.000 0.000 0.256 195 L C 0.618 177.541 176.870 0.088 0.000 1.034 195 L CA -0.595 54.257 54.840 0.020 0.000 0.832 195 L CB 0.126 42.185 42.059 -0.000 0.000 1.403 195 L HN 0.696 nan 8.230 nan 0.000 0.419 196 G N -1.177 107.679 108.800 0.093 0.000 2.403 196 G HA2 0.419 4.379 3.960 0.000 0.000 0.216 196 G HA3 0.419 4.379 3.960 0.000 0.000 0.216 196 G C 0.736 175.729 174.900 0.155 0.000 1.154 196 G CA 0.752 45.934 45.100 0.136 0.000 0.784 196 G HN 1.416 nan 8.290 nan 0.000 0.538 197 G N 0.289 109.115 108.800 0.043 0.000 2.642 197 G HA2 -0.151 3.809 3.960 0.000 0.000 0.231 197 G HA3 -0.151 3.809 3.960 0.000 0.000 0.231 197 G C -0.992 173.846 174.900 -0.103 0.000 1.338 197 G CA 0.185 45.235 45.100 -0.083 0.000 0.883 197 G HN 0.370 nan 8.290 nan 0.000 0.570 198 P HA 0.080 nan 4.420 nan 0.000 0.245 198 P C 0.563 177.508 177.300 -0.592 0.000 1.206 198 P CA 0.629 63.348 63.100 -0.636 0.000 0.781 198 P CB -0.235 31.034 31.700 -0.719 0.000 0.994 199 N N 0.574 119.051 118.700 -0.372 0.000 2.467 199 N HA 0.019 4.759 4.740 0.000 0.000 0.262 199 N C -0.535 174.784 175.510 -0.318 0.000 1.234 199 N CA -0.202 52.651 53.050 -0.329 0.000 0.952 199 N CB 0.501 38.902 38.487 -0.144 0.000 1.158 199 N HN -0.196 nan 8.380 nan 0.000 0.463 200 F N 0.274 120.183 119.950 -0.067 0.000 2.370 200 F HA 0.214 4.741 4.527 0.000 0.000 0.324 200 F C 0.988 176.769 175.800 -0.032 0.000 1.116 200 F CA -0.534 57.440 58.000 -0.044 0.000 1.123 200 F CB 0.417 39.399 39.000 -0.030 0.000 1.238 200 F HN 0.426 nan 8.300 nan 0.000 0.536 201 E N -0.311 120.009 120.200 0.199 0.000 2.409 201 E HA 0.256 4.606 4.350 0.000 0.000 0.257 201 E C 0.091 176.733 176.600 0.071 0.000 1.150 201 E CA -0.249 56.208 56.400 0.094 0.000 0.942 201 E CB 0.160 29.899 29.700 0.066 0.000 0.979 201 E HN 0.591 nan 8.360 nan 0.000 0.447 202 T N -2.566 112.013 114.554 0.041 0.000 2.912 202 T HA 0.245 4.595 4.350 0.000 0.000 0.280 202 T C 1.194 175.904 174.700 0.017 0.000 0.989 202 T CA -0.845 61.272 62.100 0.028 0.000 0.995 202 T CB 0.917 69.798 68.868 0.020 0.000 1.077 202 T HN 0.115 nan 8.240 nan 0.000 0.531 203 V N 1.471 121.391 119.914 0.010 0.000 2.282 203 V HA -0.183 3.937 4.120 0.000 0.000 0.249 203 V C 3.146 179.242 176.094 0.003 0.000 1.057 203 V CA 2.499 64.801 62.300 0.003 0.000 1.032 203 V CB -1.687 30.136 31.823 -0.000 0.000 0.645 203 V HN 1.084 nan 8.190 nan 0.000 0.447 204 A N -0.495 122.328 122.820 0.005 0.000 1.940 204 A HA -0.263 4.057 4.320 0.000 0.000 0.219 204 A C 2.173 179.761 177.584 0.007 0.000 1.176 204 A CA 2.015 54.055 52.037 0.005 0.000 0.631 204 A CB -0.491 18.514 19.000 0.007 0.000 0.814 204 A HN 0.659 nan 8.150 nan 0.000 0.446 205 E N -0.967 119.240 120.200 0.010 0.000 2.106 205 E HA -0.160 4.190 4.350 0.000 0.000 0.192 205 E C 2.032 178.636 176.600 0.006 0.000 0.984 205 E CA 1.211 57.618 56.400 0.012 0.000 0.806 205 E CB -0.344 29.366 29.700 0.017 0.000 0.750 205 E HN 0.678 nan 8.360 nan 0.000 0.458 206 C N 0.598 119.900 119.300 0.004 0.000 2.440 206 C HA -0.057 4.403 4.460 0.000 0.000 0.278 206 C C 2.534 177.517 174.990 -0.012 0.000 1.295 206 C CA 0.467 59.482 59.018 -0.005 0.000 1.738 206 C CB -0.810 26.926 27.740 -0.007 0.000 1.987 206 C HN 0.375 nan 8.230 nan 0.000 0.492 207 R N 0.996 121.491 120.500 -0.008 0.000 2.075 207 R HA -0.118 4.222 4.340 0.000 0.000 0.232 207 R C 2.114 178.410 176.300 -0.007 0.000 1.126 207 R CA 1.621 57.714 56.100 -0.011 0.000 0.963 207 R CB -0.512 29.784 30.300 -0.007 0.000 0.858 207 R HN 0.625 nan 8.270 nan 0.000 0.435 208 L N -0.659 120.564 121.223 0.000 0.000 2.109 208 L HA -0.039 4.301 4.340 0.000 0.000 0.207 208 L C 1.898 178.772 176.870 0.007 0.000 1.086 208 L CA 1.522 56.366 54.840 0.007 0.000 0.760 208 L CB -0.668 41.400 42.059 0.015 0.000 0.910 208 L HN -0.037 nan 8.230 nan 0.000 0.437 209 L N 0.111 121.334 121.223 -0.000 0.000 2.042 209 L HA -0.130 4.210 4.340 0.000 0.000 0.210 209 L C 2.900 179.760 176.870 -0.018 0.000 1.076 209 L CA 1.758 56.592 54.840 -0.008 0.000 0.749 209 L CB -1.208 40.839 42.059 -0.021 0.000 0.893 209 L HN 0.472 nan 8.230 nan 0.000 0.432 210 R N -0.001 120.483 120.500 -0.026 0.000 2.092 210 R HA -0.089 4.251 4.340 0.000 0.000 0.231 210 R C 1.898 178.182 176.300 -0.026 0.000 1.119 210 R CA 1.298 57.374 56.100 -0.040 0.000 0.970 210 R CB -0.524 29.747 30.300 -0.049 0.000 0.864 210 R HN 0.339 nan 8.270 nan 0.000 0.440 211 N N 0.214 118.906 118.700 -0.013 0.000 2.309 211 N HA -0.064 4.676 4.740 0.000 0.000 0.182 211 N C 1.283 176.797 175.510 0.007 0.000 1.018 211 N CA 0.931 53.978 53.050 -0.004 0.000 0.876 211 N CB -0.073 38.414 38.487 0.000 0.000 0.972 211 N HN 0.270 nan 8.380 nan 0.000 0.434 212 L N -0.782 120.449 121.223 0.014 0.000 2.551 212 L HA 0.088 4.428 4.340 0.000 0.000 0.228 212 L C 1.208 178.095 176.870 0.029 0.000 1.153 212 L CA 0.551 55.411 54.840 0.033 0.000 0.851 212 L CB -0.362 41.728 42.059 0.052 0.000 0.959 212 L HN 0.283 nan 8.230 nan 0.000 0.451 213 G N -0.430 108.374 108.800 0.008 0.000 2.176 213 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 213 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 213 G C 0.356 175.252 174.900 -0.007 0.000 0.986 213 G CA -0.079 45.022 45.100 0.002 0.000 0.643 213 G HN 0.470 nan 8.290 nan 0.000 0.522 214 A N 0.031 122.842 122.820 -0.015 0.000 2.371 214 A HA 0.615 4.935 4.320 0.000 0.000 0.257 214 A C 0.992 178.541 177.584 -0.057 0.000 1.089 214 A CA 0.686 52.708 52.037 -0.025 0.000 0.794 214 A CB 0.423 19.398 19.000 -0.042 0.000 1.029 214 A HN 0.177 nan 8.150 nan 0.000 0.488 215 D N 0.229 120.604 120.400 -0.041 0.000 2.379 215 D HA 0.320 4.960 4.640 0.000 0.000 0.218 215 D C 0.499 176.779 176.300 -0.033 0.000 1.006 215 D CA 1.365 55.299 54.000 -0.111 0.000 0.893 215 D CB 0.551 41.330 40.800 -0.035 0.000 1.019 215 D HN 0.668 nan 8.370 nan 0.000 0.503 216 A N 0.683 123.539 122.820 0.060 0.000 2.515 216 A HA 0.562 4.882 4.320 0.000 0.000 0.298 216 A C -1.327 176.214 177.584 -0.072 0.000 1.059 216 A CA -0.569 51.529 52.037 0.101 0.000 0.698 216 A CB 2.468 21.637 19.000 0.281 0.000 1.289 216 A HN -0.061 nan 8.150 nan 0.000 0.404 217 V N 1.163 121.033 119.914 -0.075 0.000 2.604 217 V HA 0.933 5.053 4.120 0.000 0.000 0.305 217 V C 0.200 176.218 176.094 -0.127 0.000 1.043 217 V CA 0.713 62.894 62.300 -0.200 0.000 0.888 217 V CB 1.660 33.433 31.823 -0.083 0.000 0.995 217 V HN 1.809 nan 8.190 nan 0.000 0.429 218 G N 4.492 113.130 108.800 -0.270 0.000 2.687 218 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 218 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 218 G C -0.763 174.203 174.900 0.111 0.000 1.420 218 G CA -0.670 44.475 45.100 0.075 0.000 0.796 218 G HN 0.681 nan 8.290 nan 0.000 0.485 219 M N 1.190 120.942 119.600 0.254 0.000 2.685 219 M HA 0.337 4.817 4.480 0.000 0.000 0.355 219 M C 0.406 176.922 176.300 0.360 0.000 1.197 219 M CA -0.287 55.182 55.300 0.283 0.000 0.947 219 M CB 0.669 33.464 32.600 0.325 0.000 1.346 219 M HN 0.607 nan 8.290 nan 0.000 0.516 220 S N -2.812 113.094 115.700 0.344 0.000 2.873 220 S HA 0.631 5.101 4.470 0.000 0.000 0.303 220 S C 0.476 175.144 174.600 0.113 0.000 1.222 220 S CA 0.174 58.505 58.200 0.219 0.000 0.923 220 S CB 1.640 64.974 63.200 0.224 0.000 1.286 220 S HN 0.214 nan 8.310 nan 0.000 0.571 221 T N -0.020 114.507 114.554 -0.045 0.000 12.380 221 T HA -0.271 4.079 4.350 0.000 0.000 0.415 221 T C 1.375 175.983 174.700 -0.154 0.000 1.471 221 T CA 1.690 63.709 62.100 -0.136 0.000 2.420 221 T CB -2.213 66.495 68.868 -0.267 0.000 2.818 221 T HN 1.064 nan 8.240 nan 0.000 0.798 222 V N 2.688 122.518 119.914 -0.141 0.000 2.282 222 V HA -0.168 3.952 4.120 0.000 0.000 0.249 222 V C -0.201 175.688 176.094 -0.342 0.000 1.057 222 V CA 2.763 64.884 62.300 -0.298 0.000 1.032 222 V CB -1.606 29.993 31.823 -0.374 0.000 0.645 222 V HN 0.439 nan 8.190 nan 0.000 0.447 223 P HA -0.133 nan 4.420 nan 0.000 0.216 223 P C 1.555 178.680 177.300 -0.292 0.000 1.150 223 P CA 1.322 64.121 63.100 -0.503 0.000 0.837 223 P CB 0.020 31.244 31.700 -0.794 0.000 0.786 224 E N -0.830 119.232 120.200 -0.230 0.000 2.072 224 E HA -0.111 4.239 4.350 0.000 0.000 0.191 224 E C 1.941 178.458 176.600 -0.138 0.000 0.985 224 E CA 0.976 57.277 56.400 -0.166 0.000 0.801 224 E CB -0.765 28.851 29.700 -0.139 0.000 0.750 224 E HN 0.010 nan 8.360 nan 0.000 0.452 225 V N 1.315 121.147 119.914 -0.136 0.000 2.427 225 V HA -0.237 3.883 4.120 0.000 0.000 0.248 225 V C 2.116 178.153 176.094 -0.094 0.000 1.051 225 V CA 1.089 63.316 62.300 -0.121 0.000 1.048 225 V CB -0.407 31.353 31.823 -0.106 0.000 0.666 225 V HN 0.285 nan 8.190 nan 0.000 0.456 226 I N 0.128 120.644 120.570 -0.089 0.000 2.099 226 I HA -0.205 3.965 4.170 0.000 0.000 0.239 226 I C 2.519 178.607 176.117 -0.047 0.000 1.066 226 I CA 1.672 62.941 61.300 -0.050 0.000 1.324 226 I CB -1.196 36.750 38.000 -0.090 0.000 1.037 226 I HN 0.171 nan 8.210 nan 0.000 0.401 227 V N 1.450 121.306 119.914 -0.097 0.000 2.332 227 V HA -0.280 3.840 4.120 0.000 0.000 0.248 227 V C 2.840 178.891 176.094 -0.072 0.000 1.055 227 V CA 1.879 64.117 62.300 -0.103 0.000 1.038 227 V CB -1.174 30.547 31.823 -0.171 0.000 0.651 227 V HN 0.494 nan 8.190 nan 0.000 0.450 228 A N -0.192 122.578 122.820 -0.083 0.000 1.902 228 A HA -0.189 4.131 4.320 0.000 0.000 0.217 228 A C 2.333 179.895 177.584 -0.036 0.000 1.181 228 A CA 1.465 53.463 52.037 -0.065 0.000 0.623 228 A CB -0.431 18.533 19.000 -0.061 0.000 0.818 228 A HN 0.395 nan 8.150 nan 0.000 0.443 229 R N -0.818 119.663 120.500 -0.032 0.000 2.115 229 R HA -0.095 4.245 4.340 0.000 0.000 0.230 229 R C 2.072 178.389 176.300 0.028 0.000 1.111 229 R CA 1.370 57.460 56.100 -0.017 0.000 0.976 229 R CB -1.150 29.131 30.300 -0.032 0.000 0.870 229 R HN 0.857 nan 8.270 nan 0.000 0.445 230 H N 0.414 119.455 119.070 -0.048 0.000 2.387 230 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 230 H C 1.288 176.612 175.328 -0.006 0.000 1.090 230 H CA 1.873 57.904 56.048 -0.028 0.000 1.332 230 H CB 0.297 30.029 29.762 -0.049 0.000 1.386 230 H HN 0.315 nan 8.280 nan 0.000 0.516 231 C N -0.544 118.726 119.300 -0.051 0.000 2.625 231 C HA 0.549 5.009 4.460 0.000 0.000 0.285 231 C C 1.561 176.536 174.990 -0.024 0.000 1.279 231 C CA 0.204 59.193 59.018 -0.048 0.000 1.698 231 C CB -0.693 27.058 27.740 0.018 0.000 1.821 231 C HN 0.735 nan 8.230 nan 0.000 0.600 232 G N 0.615 109.394 108.800 -0.034 0.000 2.149 232 G HA2 -0.171 3.789 3.960 0.000 0.000 0.235 232 G HA3 -0.171 3.789 3.960 0.000 0.000 0.235 232 G C -0.465 174.431 174.900 -0.007 0.000 1.018 232 G CA 0.114 45.203 45.100 -0.019 0.000 0.728 232 G HN 0.507 nan 8.290 nan 0.000 0.508 233 L N 0.401 121.618 121.223 -0.009 0.000 2.326 233 L HA 0.555 4.895 4.340 0.000 0.000 0.278 233 L C 1.150 178.016 176.870 -0.007 0.000 1.092 233 L CA -0.916 53.923 54.840 -0.002 0.000 0.810 233 L CB 1.235 43.294 42.059 -0.000 0.000 1.153 233 L HN 0.351 nan 8.230 nan 0.000 0.439 234 R N 3.020 123.523 120.500 0.004 0.000 2.347 234 R HA 0.466 4.806 4.340 0.000 0.000 0.304 234 R C -1.400 174.915 176.300 0.025 0.000 1.072 234 R CA -0.329 55.778 56.100 0.012 0.000 0.980 234 R CB 0.517 30.828 30.300 0.019 0.000 0.986 234 R HN 0.463 nan 8.270 nan 0.000 0.448 235 V N 5.998 125.924 119.914 0.019 0.000 2.581 235 V HA 0.531 4.651 4.120 0.000 0.000 0.303 235 V C -0.781 175.417 176.094 0.174 0.000 1.041 235 V CA -0.716 61.603 62.300 0.032 0.000 0.907 235 V CB 1.451 33.209 31.823 -0.108 0.000 0.994 235 V HN 0.708 nan 8.190 nan 0.000 0.442 236 F N 2.562 122.542 119.950 0.050 0.000 2.574 236 F HA 0.874 5.401 4.527 -0.000 0.000 0.313 236 F C -0.021 175.839 175.800 0.101 0.000 1.130 236 F CA -0.198 57.873 58.000 0.120 0.000 0.936 236 F CB 1.991 41.035 39.000 0.074 0.000 1.219 236 F HN 0.714 nan 8.300 nan 0.000 0.445 237 G N 3.951 112.317 108.800 -0.722 0.000 2.692 237 G HA2 0.693 4.653 3.960 0.000 0.000 0.291 237 G HA3 0.693 4.653 3.960 0.000 0.000 0.291 237 G C -2.215 172.309 174.900 -0.626 0.000 1.423 237 G CA -0.703 43.992 45.100 -0.675 0.000 0.843 237 G HN 0.929 nan 8.290 nan 0.000 0.486 238 F N -1.296 118.386 119.950 -0.447 0.000 2.668 238 F HA 0.843 5.370 4.527 0.000 0.000 0.309 238 F C -0.500 175.182 175.800 -0.196 0.000 1.117 238 F CA -1.438 56.376 58.000 -0.310 0.000 0.951 238 F CB 1.544 40.413 39.000 -0.217 0.000 1.323 238 F HN 0.410 nan 8.300 nan 0.000 0.451 239 S N 2.034 117.795 115.700 0.102 0.000 2.472 239 S HA 0.634 5.104 4.470 0.000 0.000 0.303 239 S C -1.229 173.452 174.600 0.135 0.000 1.099 239 S CA -0.586 57.662 58.200 0.081 0.000 1.077 239 S CB 1.671 64.932 63.200 0.103 0.000 1.031 239 S HN 0.778 nan 8.310 nan 0.000 0.487 240 L N 4.679 125.987 121.223 0.142 0.000 2.260 240 L HA 0.447 4.787 4.340 0.000 0.000 0.289 240 L C -0.716 176.208 176.870 0.089 0.000 1.057 240 L CA -0.300 54.608 54.840 0.113 0.000 0.811 240 L CB 0.102 42.240 42.059 0.132 0.000 1.184 240 L HN 0.500 nan 8.230 nan 0.000 0.429 241 I N 5.625 126.225 120.570 0.050 0.000 2.471 241 I HA 0.025 4.195 4.170 0.000 0.000 0.294 241 I C 1.502 177.658 176.117 0.066 0.000 1.123 241 I CA 0.345 61.691 61.300 0.077 0.000 1.336 241 I CB -0.133 37.907 38.000 0.068 0.000 1.430 241 I HN 0.787 nan 8.210 nan 0.000 0.533 242 T N 2.288 116.887 114.554 0.076 0.000 3.088 242 T HA 0.064 4.414 4.350 0.000 0.000 0.259 242 T C 0.622 175.337 174.700 0.025 0.000 1.122 242 T CA -0.027 62.105 62.100 0.053 0.000 1.095 242 T CB -0.051 68.856 68.868 0.066 0.000 0.930 242 T HN 0.693 nan 8.240 nan 0.000 0.508 243 N N -0.648 118.068 118.700 0.026 0.000 3.265 243 N HA 0.174 4.914 4.740 0.000 0.000 0.235 243 N C -2.100 173.416 175.510 0.010 0.000 1.343 243 N CA -0.853 52.193 53.050 -0.006 0.000 0.904 243 N CB 1.222 39.669 38.487 -0.066 0.000 1.492 243 N HN -0.172 nan 8.380 nan 0.000 0.504 244 K N 1.253 121.652 120.400 -0.002 0.000 2.211 244 K HA 0.298 4.618 4.320 0.000 0.000 0.275 244 K C 0.216 176.800 176.600 -0.027 0.000 1.024 244 K CA -0.551 55.739 56.287 0.006 0.000 0.887 244 K CB 1.749 34.256 32.500 0.011 0.000 1.084 244 K HN 0.537 nan 8.250 nan 0.000 0.463 245 V N 1.051 120.949 119.914 -0.026 0.000 2.715 245 V HA 0.211 4.331 4.120 0.000 0.000 0.299 245 V C 0.610 176.682 176.094 -0.036 0.000 1.054 245 V CA -0.714 61.562 62.300 -0.041 0.000 1.077 245 V CB 0.271 32.079 31.823 -0.026 0.000 0.972 245 V HN 0.438 nan 8.190 nan 0.000 0.484 246 I N 5.183 125.729 120.570 -0.041 0.000 2.483 246 I HA 0.108 4.278 4.170 0.000 0.000 0.291 246 I C 0.660 176.764 176.117 -0.020 0.000 1.112 246 I CA 0.497 61.779 61.300 -0.030 0.000 1.350 246 I CB 0.253 38.235 38.000 -0.030 0.000 1.419 246 I HN 0.874 nan 8.210 nan 0.000 0.523 247 M N 4.237 123.825 119.600 -0.019 0.000 2.333 247 M HA 0.143 4.623 4.480 0.000 0.000 0.257 247 M C 0.015 176.307 176.300 -0.013 0.000 1.078 247 M CA 0.237 55.527 55.300 -0.017 0.000 1.005 247 M CB 0.160 32.746 32.600 -0.022 0.000 1.444 247 M HN 0.469 nan 8.290 nan 0.000 0.496 248 D N -1.263 119.130 120.400 -0.012 0.000 2.278 248 D HA 0.232 4.872 4.640 0.000 0.000 0.245 248 D C 1.007 177.302 176.300 -0.008 0.000 1.052 248 D CA -0.015 53.980 54.000 -0.010 0.000 0.834 248 D CB 1.537 42.331 40.800 -0.010 0.000 1.194 248 D HN 0.213 nan 8.370 nan 0.000 0.481 249 T N 0.860 115.411 114.554 -0.005 0.000 2.759 249 T HA -0.196 4.154 4.350 0.000 0.000 0.269 249 T C 1.051 175.749 174.700 -0.004 0.000 1.042 249 T CA 0.848 62.946 62.100 -0.004 0.000 1.140 249 T CB -0.212 68.655 68.868 -0.002 0.000 0.864 249 T HN 0.382 nan 8.240 nan 0.000 0.455 250 E N 2.889 123.086 120.200 -0.005 0.000 1.842 250 E HA 0.195 4.545 4.350 0.000 0.000 0.278 250 E C -0.783 175.813 176.600 -0.006 0.000 1.171 250 E CA -0.300 56.097 56.400 -0.004 0.000 1.127 250 E CB -0.993 28.704 29.700 -0.004 0.000 1.100 250 E HN 0.254 nan 8.360 nan 0.000 0.456 251 S N 3.933 119.629 115.700 -0.006 0.000 2.506 251 S HA -0.024 4.446 4.470 0.000 0.000 0.291 251 S C 0.803 175.398 174.600 -0.009 0.000 1.230 251 S CA -0.322 57.873 58.200 -0.009 0.000 1.107 251 S CB 0.593 63.788 63.200 -0.007 0.000 0.942 251 S HN 0.465 nan 8.310 nan 0.000 0.502 252 Q N 2.419 122.213 119.800 -0.011 0.000 2.119 252 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 252 Q C 1.412 177.405 176.000 -0.012 0.000 0.972 252 Q CA 1.248 57.044 55.803 -0.010 0.000 0.847 252 Q CB -0.028 28.703 28.738 -0.011 0.000 0.903 252 Q HN 0.815 nan 8.270 nan 0.000 0.433 253 G N -0.730 108.060 108.800 -0.017 0.000 2.827 253 G HA2 0.569 4.529 3.960 0.000 0.000 0.202 253 G HA3 0.569 4.529 3.960 0.000 0.000 0.202 253 G C -1.516 173.368 174.900 -0.026 0.000 1.185 253 G CA -0.483 44.605 45.100 -0.019 0.000 0.920 253 G HN 0.071 nan 8.290 nan 0.000 0.550 254 K N -1.317 119.059 120.400 -0.039 0.000 2.578 254 K HA 0.668 4.988 4.320 0.000 0.000 0.269 254 K C -0.568 175.964 176.600 -0.112 0.000 0.941 254 K CA -0.454 55.798 56.287 -0.058 0.000 0.847 254 K CB 1.639 34.124 32.500 -0.024 0.000 1.397 254 K HN 1.271 nan 8.250 nan 0.000 0.422 255 A N 2.253 124.947 122.820 -0.210 0.000 2.567 255 A HA 0.123 4.443 4.320 0.000 0.000 0.240 255 A C -0.414 176.931 177.584 -0.400 0.000 1.053 255 A CA 0.556 52.329 52.037 -0.441 0.000 0.755 255 A CB -0.882 17.619 19.000 -0.831 0.000 0.978 255 A HN 0.876 nan 8.150 nan 0.000 0.507 256 N N -0.218 118.308 118.700 -0.289 0.000 2.235 256 N HA 0.377 5.117 4.740 0.000 0.000 0.293 256 N C -0.017 175.543 175.510 0.083 0.000 1.083 256 N CA -0.745 52.292 53.050 -0.022 0.000 0.801 256 N CB 0.950 39.444 38.487 0.011 0.000 1.559 256 N HN 0.530 nan 8.380 nan 0.000 0.472 257 H N 0.322 119.501 119.070 0.182 0.000 2.457 257 H HA -0.102 4.454 4.556 0.000 0.000 0.297 257 H C 1.435 176.818 175.328 0.091 0.000 1.092 257 H CA 2.128 58.289 56.048 0.188 0.000 1.309 257 H CB 0.318 30.179 29.762 0.166 0.000 1.382 257 H HN 0.842 nan 8.280 nan 0.000 0.535 258 E N 0.375 120.586 120.200 0.018 0.000 2.038 258 E HA -0.252 4.098 4.350 0.000 0.000 0.195 258 E C 2.210 178.767 176.600 -0.072 0.000 1.000 258 E CA 1.578 57.945 56.400 -0.054 0.000 0.803 258 E CB -0.105 29.594 29.700 -0.001 0.000 0.750 258 E HN 0.858 nan 8.360 nan 0.000 0.448 259 E N 0.716 120.890 120.200 -0.044 0.000 2.085 259 E HA -0.204 4.146 4.350 0.000 0.000 0.194 259 E C 2.263 178.837 176.600 -0.043 0.000 0.994 259 E CA 1.906 58.280 56.400 -0.043 0.000 0.801 259 E CB -0.655 29.017 29.700 -0.047 0.000 0.743 259 E HN 0.317 nan 8.360 nan 0.000 0.453 260 V N -0.083 119.805 119.914 -0.043 0.000 2.490 260 V HA -0.203 3.917 4.120 0.000 0.000 0.250 260 V C 2.324 178.395 176.094 -0.038 0.000 1.061 260 V CA 1.460 63.754 62.300 -0.010 0.000 1.064 260 V CB -0.672 31.197 31.823 0.075 0.000 0.670 260 V HN 0.266 nan 8.190 nan 0.000 0.461 261 L N -0.164 120.985 121.223 -0.123 0.000 2.056 261 L HA -0.053 4.287 4.340 0.000 0.000 0.207 261 L C 3.076 179.919 176.870 -0.044 0.000 1.078 261 L CA 1.705 56.477 54.840 -0.113 0.000 0.749 261 L CB -0.707 41.236 42.059 -0.194 0.000 0.901 261 L HN 0.306 nan 8.230 nan 0.000 0.433 262 E N 0.493 120.669 120.200 -0.040 0.000 2.058 262 E HA -0.222 4.128 4.350 0.000 0.000 0.194 262 E C 2.291 178.890 176.600 -0.002 0.000 0.997 262 E CA 1.471 57.861 56.400 -0.017 0.000 0.801 262 E CB -0.459 29.231 29.700 -0.016 0.000 0.746 262 E HN 0.465 nan 8.360 nan 0.000 0.450 263 A N 1.370 124.191 122.820 0.001 0.000 1.883 263 A HA -0.102 4.218 4.320 0.000 0.000 0.217 263 A C 2.563 180.165 177.584 0.029 0.000 1.186 263 A CA 2.138 54.185 52.037 0.016 0.000 0.624 263 A CB -1.268 17.744 19.000 0.020 0.000 0.822 263 A HN 0.352 nan 8.150 nan 0.000 0.444 264 G N -0.623 108.196 108.800 0.031 0.000 2.450 264 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 264 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 264 G C 1.650 176.575 174.900 0.041 0.000 1.130 264 G CA 1.277 46.406 45.100 0.048 0.000 0.760 264 G HN 0.587 nan 8.290 nan 0.000 0.557 265 K N 0.610 121.026 120.400 0.025 0.000 2.031 265 K HA -0.113 4.207 4.320 0.000 0.000 0.205 265 K C 2.755 179.368 176.600 0.022 0.000 1.049 265 K CA 1.465 57.765 56.287 0.021 0.000 0.939 265 K CB -0.205 32.302 32.500 0.011 0.000 0.717 265 K HN 0.573 nan 8.250 nan 0.000 0.438 266 Q N -0.818 118.994 119.800 0.020 0.000 2.230 266 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 266 Q C 1.467 177.483 176.000 0.026 0.000 0.963 266 Q CA 1.209 57.024 55.803 0.019 0.000 0.866 266 Q CB 0.017 28.763 28.738 0.014 0.000 0.931 266 Q HN 0.228 nan 8.270 nan 0.000 0.452 267 A N 0.697 123.541 122.820 0.039 0.000 2.267 267 A HA 0.491 4.811 4.320 0.000 0.000 0.213 267 A C 2.221 179.845 177.584 0.067 0.000 1.192 267 A CA 0.537 52.606 52.037 0.052 0.000 0.851 267 A CB -0.241 18.797 19.000 0.063 0.000 0.881 267 A HN 0.440 nan 8.150 nan 0.000 0.494 268 A N 0.270 123.127 122.820 0.062 0.000 1.903 268 A HA -0.315 4.005 4.320 0.000 0.000 0.219 268 A C 2.039 179.663 177.584 0.067 0.000 1.191 268 A CA 2.274 54.352 52.037 0.068 0.000 0.638 268 A CB -0.602 18.426 19.000 0.047 0.000 0.823 268 A HN 0.505 nan 8.150 nan 0.000 0.451 269 Q N 0.108 119.935 119.800 0.045 0.000 2.077 269 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 269 Q C 2.079 178.106 176.000 0.046 0.000 0.989 269 Q CA 2.437 58.261 55.803 0.035 0.000 0.853 269 Q CB -0.373 28.375 28.738 0.015 0.000 0.907 269 Q HN 0.928 nan 8.270 nan 0.000 0.418 270 K N -0.182 120.247 120.400 0.047 0.000 2.243 270 K HA 0.004 4.324 4.320 0.000 0.000 0.201 270 K C 1.910 178.594 176.600 0.140 0.000 1.051 270 K CA 0.686 57.003 56.287 0.050 0.000 0.970 270 K CB -0.174 32.325 32.500 -0.002 0.000 0.755 270 K HN 0.120 nan 8.250 nan 0.000 0.465 271 L N 1.580 122.901 121.223 0.164 0.000 2.017 271 L HA -0.141 4.199 4.340 0.000 0.000 0.208 271 L C 2.381 179.411 176.870 0.268 0.000 1.073 271 L CA 1.611 56.604 54.840 0.255 0.000 0.745 271 L CB -0.330 41.879 42.059 0.249 0.000 0.894 271 L HN 0.300 nan 8.230 nan 0.000 0.432 272 E N -0.166 120.139 120.200 0.176 0.000 2.051 272 E HA -0.295 4.055 4.350 0.000 0.000 0.192 272 E C 2.154 178.830 176.600 0.127 0.000 0.991 272 E CA 1.553 58.034 56.400 0.136 0.000 0.799 272 E CB -0.141 29.610 29.700 0.084 0.000 0.748 272 E HN 0.615 nan 8.360 nan 0.000 0.449 273 Q N 0.141 120.013 119.800 0.120 0.000 2.167 273 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 273 Q C 2.023 178.124 176.000 0.168 0.000 0.970 273 Q CA 1.065 56.929 55.803 0.102 0.000 0.855 273 Q CB -0.357 28.416 28.738 0.059 0.000 0.911 273 Q HN 0.214 nan 8.270 nan 0.000 0.438 274 F N 2.065 122.039 119.950 0.040 0.000 2.084 274 F HA -0.116 4.411 4.527 0.000 0.000 0.296 274 F C 2.037 177.883 175.800 0.077 0.000 1.111 274 F CA 0.882 58.914 58.000 0.054 0.000 1.224 274 F CB -0.486 38.551 39.000 0.062 0.000 0.991 274 F HN -0.102 nan 8.300 nan 0.000 0.471 275 V N -0.449 119.498 119.914 0.055 0.000 2.407 275 V HA -0.274 3.846 4.120 0.000 0.000 0.248 275 V C 2.505 178.585 176.094 -0.024 0.000 1.055 275 V CA 1.973 64.275 62.300 0.004 0.000 1.049 275 V CB -1.027 30.898 31.823 0.171 0.000 0.662 275 V HN 0.337 nan 8.190 nan 0.000 0.455 276 S N 0.161 115.873 115.700 0.020 0.000 2.356 276 S HA -0.121 4.349 4.470 0.000 0.000 0.223 276 S C 1.912 176.501 174.600 -0.019 0.000 1.032 276 S CA 1.529 59.733 58.200 0.006 0.000 1.005 276 S CB -0.359 62.856 63.200 0.025 0.000 0.867 276 S HN 0.474 nan 8.310 nan 0.000 0.449 277 L N 0.982 122.197 121.223 -0.014 0.000 2.046 277 L HA -0.081 4.259 4.340 0.000 0.000 0.208 277 L C 2.262 179.085 176.870 -0.078 0.000 1.077 277 L CA 0.990 55.817 54.840 -0.022 0.000 0.747 277 L CB -0.575 41.503 42.059 0.031 0.000 0.896 277 L HN 0.278 nan 8.230 nan 0.000 0.432 278 L N -1.037 120.086 121.223 -0.167 0.000 2.191 278 L HA -0.233 4.107 4.340 0.000 0.000 0.212 278 L C 2.746 179.520 176.870 -0.160 0.000 1.103 278 L CA 0.735 55.435 54.840 -0.233 0.000 0.769 278 L CB -0.303 41.516 42.059 -0.400 0.000 0.908 278 L HN 0.337 nan 8.230 nan 0.000 0.438 279 M N -0.629 118.908 119.600 -0.105 0.000 2.106 279 M HA -0.231 4.249 4.480 0.000 0.000 0.259 279 M C 2.523 178.785 176.300 -0.064 0.000 1.068 279 M CA 2.074 57.330 55.300 -0.073 0.000 1.100 279 M CB -1.281 31.292 32.600 -0.044 0.000 1.351 279 M HN 0.316 nan 8.290 nan 0.000 0.404 280 A N -0.919 121.867 122.820 -0.057 0.000 2.015 280 A HA -0.064 4.256 4.320 0.000 0.000 0.219 280 A C 2.308 179.861 177.584 -0.051 0.000 1.163 280 A CA 1.793 53.804 52.037 -0.043 0.000 0.646 280 A CB -0.530 18.450 19.000 -0.032 0.000 0.806 280 A HN 0.515 nan 8.150 nan 0.000 0.448 281 S N -0.599 115.057 115.700 -0.074 0.000 2.548 281 S HA 0.270 4.740 4.470 0.000 0.000 0.215 281 S C 0.810 175.356 174.600 -0.089 0.000 0.976 281 S CA -0.330 57.823 58.200 -0.078 0.000 0.908 281 S CB -0.224 62.919 63.200 -0.094 0.000 0.781 281 S HN 0.491 nan 8.310 nan 0.000 0.519 282 I N 0.000 120.513 120.570 -0.095 0.000 2.984 282 I HA 0.000 4.170 4.170 0.000 0.000 0.288 282 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 282 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494