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 1s09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGFHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMXGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGXALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 T N -1.720 112.831 114.554 -0.005 0.000 2.748 2 T HA 0.176 4.522 4.350 -0.008 0.000 0.304 2 T C 1.384 176.091 174.700 0.010 0.000 1.041 2 T CA 0.452 62.553 62.100 0.001 0.000 1.033 2 T CB 0.723 69.590 68.868 -0.001 0.000 0.995 2 T HN 0.802 nan 8.240 nan 0.000 0.536 3 T N -1.617 112.944 114.554 0.011 0.000 2.788 3 T HA -0.162 4.184 4.350 -0.008 0.000 0.268 3 T C 1.574 176.294 174.700 0.034 0.000 1.044 3 T CA 1.568 63.677 62.100 0.016 0.000 1.139 3 T CB -0.773 68.101 68.868 0.011 0.000 0.867 3 T HN 0.787 nan 8.240 nan 0.000 0.454 4 D N 1.586 122.008 120.400 0.038 0.000 2.178 4 D HA -0.125 4.511 4.640 -0.008 0.000 0.201 4 D C 1.755 178.115 176.300 0.100 0.000 0.980 4 D CA 1.045 55.083 54.000 0.063 0.000 0.842 4 D CB -0.406 40.421 40.800 0.044 0.000 0.948 4 D HN 0.257 nan 8.370 nan 0.000 0.472 5 D N -0.163 120.277 120.400 0.066 0.000 2.097 5 D HA -0.119 4.517 4.640 -0.008 0.000 0.195 5 D C 2.239 178.624 176.300 0.142 0.000 0.989 5 D CA 0.682 54.733 54.000 0.084 0.000 0.827 5 D CB -0.260 40.559 40.800 0.031 0.000 0.966 5 D HN 0.334 nan 8.370 nan 0.000 0.456 6 L N 0.514 121.788 121.223 0.086 0.000 2.141 6 L HA -0.102 4.234 4.340 -0.008 0.000 0.209 6 L C 2.503 179.422 176.870 0.081 0.000 1.094 6 L CA 0.959 55.839 54.840 0.067 0.000 0.763 6 L CB -0.400 41.668 42.059 0.014 0.000 0.908 6 L HN -0.031 nan 8.230 nan 0.000 0.437 7 A N -0.160 122.717 122.820 0.096 0.000 1.930 7 A HA -0.232 4.083 4.320 -0.008 0.000 0.217 7 A C 2.164 179.835 177.584 0.146 0.000 1.175 7 A CA 1.178 53.268 52.037 0.089 0.000 0.627 7 A CB -0.696 18.355 19.000 0.085 0.000 0.815 7 A HN 0.393 nan 8.150 nan 0.000 0.443 8 F N 1.182 121.190 119.950 0.096 0.000 2.134 8 F HA -0.172 4.350 4.527 -0.008 0.000 0.299 8 F C 1.882 177.795 175.800 0.187 0.000 1.097 8 F CA 2.095 60.209 58.000 0.190 0.000 1.264 8 F CB -0.346 38.720 39.000 0.110 0.000 1.001 8 F HN 0.415 nan 8.300 nan 0.000 0.479 9 D N -0.346 120.221 120.400 0.279 0.000 2.104 9 D HA -0.309 4.326 4.640 -0.008 0.000 0.194 9 D C 2.246 178.578 176.300 0.054 0.000 0.994 9 D CA 1.815 55.928 54.000 0.188 0.000 0.830 9 D CB -0.392 40.536 40.800 0.214 0.000 0.959 9 D HN 0.515 nan 8.370 nan 0.000 0.452 10 Q N -0.451 119.356 119.800 0.012 0.000 2.096 10 Q HA -0.171 4.164 4.340 -0.008 0.000 0.204 10 Q C 2.082 178.014 176.000 -0.114 0.000 0.982 10 Q CA 1.295 57.074 55.803 -0.041 0.000 0.850 10 Q CB 0.095 28.805 28.738 -0.046 0.000 0.901 10 Q HN 0.234 nan 8.270 nan 0.000 0.422 11 R N -1.647 118.718 120.500 -0.225 0.000 2.254 11 R HA 0.051 4.386 4.340 -0.008 0.000 0.195 11 R C 1.030 176.901 176.300 -0.715 0.000 0.957 11 R CA 0.473 56.309 56.100 -0.440 0.000 1.024 11 R CB 0.469 30.449 30.300 -0.534 0.000 0.952 11 R HN 0.433 nan 8.270 nan 0.000 0.484 12 H N -1.235 117.600 119.070 -0.392 0.000 3.241 12 H HA 0.288 4.840 4.556 -0.008 0.000 0.260 12 H C 0.192 175.364 175.328 -0.261 0.000 1.084 12 H CA 0.065 55.838 56.048 -0.458 0.000 1.203 12 H CB 1.388 30.513 29.762 -1.063 0.000 1.524 12 H HN -0.047 nan 8.280 nan 0.000 0.521 13 I N 2.499 123.030 120.570 -0.065 0.000 2.355 13 I HA 0.140 4.305 4.170 -0.008 0.000 0.288 13 I C -0.555 175.594 176.117 0.053 0.000 0.999 13 I CA -0.813 60.496 61.300 0.015 0.000 1.163 13 I CB 1.911 39.955 38.000 0.073 0.000 1.316 13 I HN -0.212 nan 8.210 nan 0.000 0.454 14 L N 6.880 128.104 121.223 0.003 0.000 2.417 14 L HA 0.299 4.635 4.340 -0.008 0.000 0.268 14 L C 0.340 177.190 176.870 -0.035 0.000 1.158 14 L CA 0.407 55.270 54.840 0.038 0.000 0.819 14 L CB 0.094 42.159 42.059 0.009 0.000 1.112 14 L HN 0.482 nan 8.230 nan 0.000 0.458 15 H N 1.060 120.170 119.070 0.068 0.000 2.797 15 H HA 0.414 4.965 4.556 -0.008 0.000 0.362 15 H C -2.131 173.277 175.328 0.132 0.000 1.183 15 H CA -1.862 54.256 56.048 0.117 0.000 1.197 15 H CB 1.468 31.314 29.762 0.139 0.000 1.835 15 H HN 0.365 nan 8.280 nan 0.000 0.567 16 P HA -0.030 nan 4.420 nan 0.000 0.263 16 P C -0.774 176.736 177.300 0.351 0.000 1.195 16 P CA 0.329 63.601 63.100 0.287 0.000 0.762 16 P CB -0.246 31.713 31.700 0.433 0.000 0.799 17 Y N -0.402 119.990 120.300 0.153 0.000 2.973 17 Y HA -0.242 4.304 4.550 -0.007 0.000 0.210 17 Y C 0.812 176.833 175.900 0.202 0.000 1.191 17 Y CA 1.197 59.396 58.100 0.165 0.000 0.991 17 Y CB -2.073 36.476 38.460 0.148 0.000 1.231 17 Y HN 0.358 nan 8.280 nan 0.000 0.504 18 T N -0.939 113.765 114.554 0.250 0.000 2.894 18 T HA 0.538 4.883 4.350 -0.008 0.000 0.309 18 T C -0.471 174.310 174.700 0.135 0.000 1.208 18 T CA -0.180 62.045 62.100 0.208 0.000 1.016 18 T CB 1.645 70.643 68.868 0.217 0.000 1.192 18 T HN 0.245 nan 8.240 nan 0.000 0.491 19 S N 2.940 118.701 115.700 0.101 0.000 2.562 19 S HA 0.255 4.721 4.470 -0.008 0.000 0.281 19 S C 1.230 175.856 174.600 0.044 0.000 1.333 19 S CA -0.537 57.701 58.200 0.064 0.000 1.052 19 S CB 0.302 63.530 63.200 0.046 0.000 0.884 19 S HN 0.659 nan 8.310 nan 0.000 0.506 20 M N 3.484 123.100 119.600 0.027 0.000 2.465 20 M HA 0.057 4.532 4.480 -0.008 0.000 0.249 20 M C 1.843 178.133 176.300 -0.017 0.000 1.130 20 M CA 0.761 56.062 55.300 0.002 0.000 1.067 20 M CB -1.123 31.473 32.600 -0.007 0.000 1.394 20 M HN 0.906 nan 8.290 nan 0.000 0.483 21 T N -3.946 110.604 114.554 -0.006 0.000 3.040 21 T HA 0.158 4.504 4.350 -0.008 0.000 0.252 21 T C 0.954 175.648 174.700 -0.011 0.000 1.064 21 T CA 0.167 62.259 62.100 -0.013 0.000 1.110 21 T CB 0.090 68.954 68.868 -0.007 0.000 0.921 21 T HN 0.100 nan 8.240 nan 0.000 0.480 22 S N 3.219 118.919 115.700 -0.001 0.000 2.204 22 S HA 0.382 4.847 4.470 -0.008 0.000 0.178 22 S C -2.732 171.870 174.600 0.003 0.000 1.493 22 S CA -1.053 57.146 58.200 -0.001 0.000 1.266 22 S CB 0.811 64.014 63.200 0.005 0.000 1.232 22 S HN 0.414 nan 8.310 nan 0.000 0.406 23 P HA 0.216 nan 4.420 nan 0.000 0.271 23 P C -0.577 176.715 177.300 -0.013 0.000 1.216 23 P CA -0.257 62.840 63.100 -0.006 0.000 0.776 23 P CB 0.825 32.511 31.700 -0.024 0.000 0.881 24 L N 3.621 124.840 121.223 -0.007 0.000 2.352 24 L HA 0.470 4.805 4.340 -0.008 0.000 0.269 24 L C -1.887 174.955 176.870 -0.048 0.000 1.034 24 L CA -2.444 52.391 54.840 -0.009 0.000 0.806 24 L CB 0.591 42.665 42.059 0.025 0.000 1.244 24 L HN 0.221 nan 8.230 nan 0.000 0.447 25 P HA 0.052 nan 4.420 nan 0.000 0.266 25 P C -1.007 176.158 177.300 -0.225 0.000 1.193 25 P CA -0.123 62.866 63.100 -0.185 0.000 0.770 25 P CB 0.518 32.084 31.700 -0.224 0.000 0.836 26 V N 0.458 120.174 119.914 -0.331 0.000 2.864 26 V HA 0.567 4.683 4.120 -0.008 0.000 0.314 26 V C -1.325 174.500 176.094 -0.449 0.000 1.073 26 V CA -0.987 61.158 62.300 -0.258 0.000 0.956 26 V CB 1.733 33.403 31.823 -0.256 0.000 1.023 26 V HN 0.289 nan 8.190 nan 0.000 0.435 27 Y N 3.126 123.406 120.300 -0.033 0.000 2.331 27 Y HA 0.670 5.216 4.550 -0.007 0.000 0.338 27 Y C -2.074 173.745 175.900 -0.135 0.000 0.992 27 Y CA -2.240 55.818 58.100 -0.070 0.000 1.121 27 Y CB 1.725 40.150 38.460 -0.058 0.000 1.184 27 Y HN 0.554 nan 8.280 nan 0.000 0.469 28 P HA 0.191 nan 4.420 nan 0.000 0.287 28 P C -0.867 176.393 177.300 -0.067 0.000 1.307 28 P CA -0.145 62.932 63.100 -0.037 0.000 0.777 28 P CB 1.244 32.929 31.700 -0.026 0.000 0.883 29 V N 4.635 124.481 119.914 -0.113 0.000 2.427 29 V HA 0.099 4.214 4.120 -0.008 0.000 0.286 29 V C 1.652 177.678 176.094 -0.113 0.000 1.034 29 V CA -0.281 61.925 62.300 -0.156 0.000 0.893 29 V CB 1.637 33.308 31.823 -0.252 0.000 0.982 29 V HN 0.481 nan 8.190 nan 0.000 0.452 30 V N 1.762 121.614 119.914 -0.103 0.000 2.949 30 V HA 0.346 4.462 4.120 -0.008 0.000 0.245 30 V C 0.666 176.711 176.094 -0.082 0.000 1.086 30 V CA 1.066 63.321 62.300 -0.076 0.000 1.097 30 V CB 0.252 32.040 31.823 -0.058 0.000 0.762 30 V HN 0.884 nan 8.190 nan 0.000 0.470 31 S N -0.975 114.660 115.700 -0.108 0.000 2.661 31 S HA 0.895 5.360 4.470 -0.008 0.000 0.268 31 S C -0.801 173.703 174.600 -0.159 0.000 1.162 31 S CA -0.187 57.951 58.200 -0.104 0.000 0.817 31 S CB 1.456 64.615 63.200 -0.068 0.000 1.141 31 S HN 1.836 nan 8.310 nan 0.000 0.477 32 A N 0.424 123.162 122.820 -0.137 0.000 2.589 32 A HA 0.859 5.175 4.320 -0.008 0.000 0.296 32 A C -1.373 176.190 177.584 -0.035 0.000 1.062 32 A CA -0.504 51.412 52.037 -0.201 0.000 0.686 32 A CB 1.478 20.187 19.000 -0.485 0.000 1.282 32 A HN 1.293 nan 8.150 nan 0.000 0.404 33 E N 1.025 121.226 120.200 0.001 0.000 2.363 33 E HA 0.569 4.914 4.350 -0.008 0.000 0.281 33 E C 0.446 177.108 176.600 0.103 0.000 0.953 33 E CA -0.564 55.879 56.400 0.071 0.000 0.778 33 E CB 1.079 30.790 29.700 0.019 0.000 1.220 33 E HN 2.284 nan 8.360 nan 0.000 0.431 34 G N 1.516 110.389 108.800 0.121 0.000 2.629 34 G HA2 -0.422 3.533 3.960 -0.008 0.000 0.313 34 G HA3 -0.422 3.533 3.960 -0.008 0.000 0.313 34 G C 0.661 175.675 174.900 0.191 0.000 1.217 34 G CA 0.486 45.654 45.100 0.113 0.000 0.994 34 G HN 0.944 nan 8.290 nan 0.000 0.549 35 C N 2.309 121.694 119.300 0.142 0.000 2.760 35 C HA 0.627 5.082 4.460 -0.008 0.000 0.293 35 C C 0.476 175.535 174.990 0.115 0.000 1.383 35 C CA -0.006 59.114 59.018 0.169 0.000 1.771 35 C CB -1.835 25.965 27.740 0.099 0.000 2.353 35 C HN 0.438 nan 8.230 nan 0.000 0.578 36 E N 0.537 120.770 120.200 0.055 0.000 2.238 36 E HA 0.516 4.861 4.350 -0.008 0.000 0.267 36 E C -1.098 175.379 176.600 -0.205 0.000 0.887 36 E CA -0.418 55.946 56.400 -0.059 0.000 0.769 36 E CB 1.811 31.485 29.700 -0.043 0.000 1.187 36 E HN 0.321 nan 8.360 nan 0.000 0.416 37 L N 3.240 124.309 121.223 -0.257 0.000 2.322 37 L HA 0.536 4.871 4.340 -0.008 0.000 0.279 37 L C -0.287 176.449 176.870 -0.223 0.000 1.036 37 L CA -0.766 53.865 54.840 -0.348 0.000 0.807 37 L CB 0.895 42.692 42.059 -0.437 0.000 1.226 37 L HN 0.408 nan 8.230 nan 0.000 0.433 38 I N 3.877 124.326 120.570 -0.202 0.000 2.355 38 I HA 0.319 4.484 4.170 -0.008 0.000 0.288 38 I C 0.008 176.047 176.117 -0.129 0.000 0.999 38 I CA -0.469 60.750 61.300 -0.135 0.000 1.163 38 I CB 1.498 39.437 38.000 -0.102 0.000 1.316 38 I HN 0.400 nan 8.210 nan 0.000 0.454 39 L N 4.271 125.434 121.223 -0.101 0.000 2.466 39 L HA 0.172 4.508 4.340 -0.008 0.000 0.257 39 L C 1.773 178.614 176.870 -0.049 0.000 1.189 39 L CA -0.156 54.640 54.840 -0.073 0.000 0.813 39 L CB 1.103 43.142 42.059 -0.033 0.000 1.118 39 L HN 0.753 nan 8.230 nan 0.000 0.471 40 S N -0.331 115.348 115.700 -0.035 0.000 2.419 40 S HA -0.193 4.273 4.470 -0.008 0.000 0.235 40 S C 1.118 175.708 174.600 -0.017 0.000 1.019 40 S CA 1.223 59.407 58.200 -0.027 0.000 0.982 40 S CB -0.432 62.756 63.200 -0.020 0.000 0.789 40 S HN 0.862 nan 8.310 nan 0.000 0.490 41 D N 0.113 120.507 120.400 -0.009 0.000 2.340 41 D HA 0.252 4.888 4.640 -0.008 0.000 0.220 41 D C 1.451 177.744 176.300 -0.012 0.000 1.039 41 D CA 0.654 54.651 54.000 -0.005 0.000 0.866 41 D CB -0.577 40.228 40.800 0.008 0.000 0.913 41 D HN 0.624 nan 8.370 nan 0.000 0.523 42 G N 0.304 109.091 108.800 -0.022 0.000 2.217 42 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.246 42 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.246 42 G C 0.341 175.223 174.900 -0.031 0.000 0.990 42 G CA -0.115 44.969 45.100 -0.027 0.000 0.627 42 G HN 0.449 nan 8.290 nan 0.000 0.522 43 R N 0.827 121.310 120.500 -0.029 0.000 2.537 43 R HA 0.408 4.744 4.340 -0.008 0.000 0.280 43 R C 0.461 176.731 176.300 -0.051 0.000 1.058 43 R CA 0.078 56.157 56.100 -0.034 0.000 1.057 43 R CB 0.361 30.645 30.300 -0.027 0.000 0.973 43 R HN 0.329 nan 8.270 nan 0.000 0.438 44 R N 3.356 123.826 120.500 -0.051 0.000 2.312 44 R HA 0.377 4.712 4.340 -0.008 0.000 0.311 44 R C -0.522 175.741 176.300 -0.061 0.000 1.004 44 R CA -0.526 55.538 56.100 -0.061 0.000 0.902 44 R CB 0.990 31.260 30.300 -0.050 0.000 1.073 44 R HN 0.336 nan 8.270 nan 0.000 0.457 45 L N 2.928 124.106 121.223 -0.075 0.000 2.333 45 L HA 0.425 4.760 4.340 -0.008 0.000 0.280 45 L C -0.206 176.637 176.870 -0.044 0.000 1.004 45 L CA -1.314 53.495 54.840 -0.053 0.000 0.820 45 L CB 2.035 44.075 42.059 -0.031 0.000 1.247 45 L HN 0.297 nan 8.230 nan 0.000 0.416 46 V N 1.550 121.445 119.914 -0.032 0.000 2.479 46 V HA -0.034 4.082 4.120 -0.008 0.000 0.281 46 V C 0.130 176.223 176.094 -0.000 0.000 1.031 46 V CA 0.064 62.353 62.300 -0.018 0.000 1.038 46 V CB 1.030 32.836 31.823 -0.028 0.000 0.981 46 V HN 0.671 nan 8.190 nan 0.000 0.478 47 D N 4.315 124.734 120.400 0.032 0.000 2.325 47 D HA 0.310 4.946 4.640 -0.008 0.000 0.251 47 D C 1.030 177.345 176.300 0.026 0.000 1.196 47 D CA 0.319 54.364 54.000 0.075 0.000 0.866 47 D CB 1.493 42.385 40.800 0.154 0.000 1.101 47 D HN 0.576 nan 8.370 nan 0.000 0.476 48 G N 3.197 111.965 108.800 -0.054 0.000 2.939 48 G HA2 -0.044 3.911 3.960 -0.008 0.000 0.210 48 G HA3 -0.044 3.911 3.960 -0.008 0.000 0.210 48 G C 0.988 175.793 174.900 -0.158 0.000 1.160 48 G CA 0.038 45.055 45.100 -0.138 0.000 0.770 48 G HN 0.440 nan 8.290 nan 0.000 0.543 49 M N -0.108 119.431 119.600 -0.101 0.000 2.421 49 M HA 0.256 4.731 4.480 -0.008 0.000 0.258 49 M C 1.348 177.622 176.300 -0.044 0.000 1.122 49 M CA -0.003 55.217 55.300 -0.133 0.000 1.078 49 M CB -0.250 32.250 32.600 -0.168 0.000 1.380 49 M HN 0.091 nan 8.290 nan 0.000 0.499 50 S N 1.248 116.963 115.700 0.025 0.000 3.587 50 S HA -0.151 4.315 4.470 -0.008 0.000 0.337 50 S C 0.496 175.139 174.600 0.072 0.000 1.119 50 S CA 0.695 58.905 58.200 0.016 0.000 0.976 50 S CB -1.835 61.340 63.200 -0.042 0.000 0.922 50 S HN 0.566 nan 8.310 nan 0.000 0.503 51 S N -0.625 115.132 115.700 0.095 0.000 3.631 51 S HA -0.194 4.271 4.470 -0.008 0.000 0.366 51 S C 0.081 174.793 174.600 0.185 0.000 0.993 51 S CA 0.966 59.192 58.200 0.043 0.000 1.167 51 S CB -1.480 61.805 63.200 0.141 0.000 0.909 51 S HN 0.963 nan 8.310 nan 0.000 0.478 52 W N -1.575 119.806 121.300 0.134 0.000 4.918 52 W HA -0.232 4.422 4.660 -0.009 0.000 0.433 52 W C 0.529 177.247 176.519 0.332 0.000 1.739 52 W CA 0.708 58.150 57.345 0.162 0.000 0.835 52 W CB -2.651 26.966 29.460 0.262 0.000 2.928 52 W HN 0.868 nan 8.180 nan 0.000 1.090 53 W N -3.097 118.353 121.300 0.249 0.000 0.780 53 W HA -0.400 4.254 4.660 -0.010 0.000 0.219 53 W C 1.923 178.457 176.519 0.025 0.000 0.926 53 W CA 2.830 60.259 57.345 0.141 0.000 0.346 53 W CB -2.283 27.270 29.460 0.154 0.000 1.922 53 W HN 0.361 nan 8.180 nan 0.000 1.291 54 A N 0.466 123.447 122.820 0.270 0.000 1.898 54 A HA 0.337 4.653 4.320 -0.008 0.000 0.216 54 A C 1.668 179.185 177.584 -0.111 0.000 1.181 54 A CA 1.958 54.046 52.037 0.084 0.000 0.620 54 A CB -0.967 18.101 19.000 0.113 0.000 0.819 54 A HN 0.874 nan 8.150 nan 0.000 0.442 55 A N 0.620 123.344 122.820 -0.160 0.000 3.077 55 A HA 0.442 4.758 4.320 -0.008 0.000 0.255 55 A C 1.203 178.522 177.584 -0.441 0.000 1.728 55 A CA 0.106 51.929 52.037 -0.356 0.000 1.383 55 A CB -1.298 17.357 19.000 -0.576 0.000 1.097 55 A HN 0.776 nan 8.150 nan 0.000 0.634 56 I N -2.958 117.261 120.570 -0.584 0.000 2.700 56 I HA -0.136 4.030 4.170 -0.008 0.000 0.261 56 I C 0.988 176.612 176.117 -0.821 0.000 1.219 56 I CA 1.172 61.904 61.300 -0.947 0.000 1.463 56 I CB -0.386 36.793 38.000 -1.369 0.000 1.092 56 I HN 0.465 nan 8.210 nan 0.000 0.452 57 H N 1.518 120.385 119.070 -0.339 0.000 2.542 57 H HA 0.457 5.008 4.556 -0.009 0.000 0.283 57 H C 1.354 176.617 175.328 -0.109 0.000 1.059 57 H CA 0.332 56.270 56.048 -0.183 0.000 1.162 57 H CB -0.008 29.581 29.762 -0.289 0.000 1.539 57 H HN 0.519 nan 8.280 nan 0.000 0.543 58 G N 0.819 109.502 108.800 -0.195 0.000 2.593 58 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.237 58 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.237 58 G C -1.050 173.563 174.900 -0.479 0.000 1.312 58 G CA -0.431 44.510 45.100 -0.266 0.000 0.896 58 G HN 0.318 nan 8.290 nan 0.000 0.574 59 Y N -0.101 120.229 120.300 0.050 0.000 2.549 59 Y HA 0.656 5.203 4.550 -0.006 0.000 0.339 59 Y C 1.185 177.113 175.900 0.047 0.000 1.053 59 Y CA -0.306 57.813 58.100 0.033 0.000 1.105 59 Y CB 1.457 39.912 38.460 -0.009 0.000 1.258 59 Y HN 0.718 nan 8.280 nan 0.000 0.478 60 N N 1.580 120.394 118.700 0.189 0.000 2.707 60 N HA -0.269 4.466 4.740 -0.008 0.000 0.253 60 N C -0.724 174.843 175.510 0.096 0.000 0.998 60 N CA 0.514 53.632 53.050 0.112 0.000 0.751 60 N CB -0.941 37.593 38.487 0.077 0.000 0.920 60 N HN 0.704 nan 8.380 nan 0.000 0.539 61 H N 1.058 120.137 119.070 0.015 0.000 2.819 61 H HA 0.096 4.648 4.556 -0.007 0.000 0.303 61 H C -1.294 174.025 175.328 -0.015 0.000 1.058 61 H CA -1.025 55.019 56.048 -0.005 0.000 1.471 61 H CB 1.271 31.018 29.762 -0.026 0.000 1.480 61 H HN 0.156 nan 8.280 nan 0.000 0.517 62 P HA -0.177 nan 4.420 nan 0.000 0.216 62 P C 1.081 178.421 177.300 0.067 0.000 1.150 62 P CA 1.055 64.138 63.100 -0.028 0.000 0.837 62 P CB 0.562 32.202 31.700 -0.101 0.000 0.786 63 Q N -0.199 119.724 119.800 0.205 0.000 2.083 63 Q HA -0.002 4.333 4.340 -0.008 0.000 0.198 63 Q C 2.571 178.628 176.000 0.094 0.000 0.969 63 Q CA 1.036 56.935 55.803 0.161 0.000 0.838 63 Q CB -1.243 27.608 28.738 0.188 0.000 0.900 63 Q HN 0.348 nan 8.270 nan 0.000 0.436 64 L N 0.956 122.247 121.223 0.113 0.000 2.017 64 L HA -0.213 4.122 4.340 -0.008 0.000 0.208 64 L C 2.020 178.905 176.870 0.025 0.000 1.073 64 L CA 1.097 55.937 54.840 0.001 0.000 0.745 64 L CB -0.627 41.409 42.059 -0.037 0.000 0.894 64 L HN 0.206 nan 8.230 nan 0.000 0.432 65 N N 0.531 119.263 118.700 0.054 0.000 2.043 65 N HA -0.182 4.554 4.740 -0.008 0.000 0.193 65 N C 1.885 177.407 175.510 0.020 0.000 1.037 65 N CA 1.761 54.831 53.050 0.033 0.000 0.851 65 N CB -0.498 38.010 38.487 0.034 0.000 1.027 65 N HN 0.319 nan 8.380 nan 0.000 0.422 66 A N 0.710 123.543 122.820 0.022 0.000 1.908 66 A HA -0.017 4.299 4.320 -0.008 0.000 0.218 66 A C 2.321 179.910 177.584 0.008 0.000 1.181 66 A CA 2.131 54.176 52.037 0.013 0.000 0.627 66 A CB -0.964 18.044 19.000 0.014 0.000 0.818 66 A HN 0.344 nan 8.150 nan 0.000 0.445 67 A N -0.739 122.085 122.820 0.006 0.000 1.930 67 A HA -0.083 4.233 4.320 -0.008 0.000 0.217 67 A C 2.257 179.839 177.584 -0.004 0.000 1.175 67 A CA 1.749 53.785 52.037 -0.002 0.000 0.627 67 A CB -0.500 18.494 19.000 -0.010 0.000 0.815 67 A HN 0.546 nan 8.150 nan 0.000 0.443 68 M N -0.788 118.810 119.600 -0.003 0.000 2.099 68 M HA -0.130 4.346 4.480 -0.008 0.000 0.262 68 M C 2.148 178.447 176.300 -0.003 0.000 1.067 68 M CA 1.611 56.908 55.300 -0.005 0.000 1.124 68 M CB -0.346 32.252 32.600 -0.004 0.000 1.353 68 M HN 0.298 nan 8.290 nan 0.000 0.410 69 K N -0.186 120.215 120.400 0.001 0.000 2.057 69 K HA -0.085 4.231 4.320 -0.008 0.000 0.207 69 K C 2.126 178.726 176.600 -0.000 0.000 1.049 69 K CA 1.534 57.822 56.287 0.001 0.000 0.931 69 K CB -0.183 32.318 32.500 0.002 0.000 0.714 69 K HN 0.195 nan 8.250 nan 0.000 0.440 70 S N 1.054 116.754 115.700 0.000 0.000 2.368 70 S HA -0.177 4.288 4.470 -0.008 0.000 0.224 70 S C 1.954 176.553 174.600 -0.002 0.000 1.029 70 S CA 1.241 59.441 58.200 0.000 0.000 0.988 70 S CB -0.135 63.066 63.200 0.002 0.000 0.838 70 S HN 0.249 nan 8.310 nan 0.000 0.462 71 Q N 1.255 121.052 119.800 -0.005 0.000 2.172 71 Q HA 0.114 4.449 4.340 -0.008 0.000 0.200 71 Q C 1.801 177.795 176.000 -0.011 0.000 0.964 71 Q CA 1.206 57.002 55.803 -0.011 0.000 0.855 71 Q CB -0.485 28.244 28.738 -0.015 0.000 0.918 71 Q HN 0.564 nan 8.270 nan 0.000 0.444 72 I N 0.650 121.216 120.570 -0.005 0.000 2.208 72 I HA -0.296 3.870 4.170 -0.008 0.000 0.245 72 I C 1.396 177.512 176.117 -0.001 0.000 1.097 72 I CA 1.410 62.709 61.300 -0.001 0.000 1.363 72 I CB -0.270 37.730 38.000 0.000 0.000 1.051 72 I HN 0.195 nan 8.210 nan 0.000 0.413 73 D N 0.751 121.150 120.400 -0.002 0.000 2.178 73 D HA -0.131 4.505 4.640 -0.008 0.000 0.201 73 D C 2.125 178.423 176.300 -0.003 0.000 0.980 73 D CA 1.489 55.489 54.000 -0.001 0.000 0.842 73 D CB -0.033 40.767 40.800 -0.000 0.000 0.948 73 D HN 0.402 nan 8.370 nan 0.000 0.472 74 A N 0.180 122.996 122.820 -0.006 0.000 1.850 74 A HA 0.246 4.561 4.320 -0.008 0.000 0.212 74 A C 1.007 178.582 177.584 -0.016 0.000 1.208 74 A CA 1.059 53.090 52.037 -0.009 0.000 0.609 74 A CB 0.017 19.010 19.000 -0.011 0.000 0.860 74 A HN 0.322 nan 8.150 nan 0.000 0.448 75 M N -2.972 116.613 119.600 -0.024 0.000 2.361 75 M HA 0.287 4.762 4.480 -0.008 0.000 0.274 75 M C 0.077 176.362 176.300 -0.025 0.000 1.035 75 M CA 0.229 55.513 55.300 -0.026 0.000 0.907 75 M CB 1.089 33.660 32.600 -0.049 0.000 1.971 75 M HN 0.073 nan 8.290 nan 0.000 0.494 76 S N 0.889 116.598 115.700 0.015 0.000 2.387 76 S HA 0.022 4.487 4.470 -0.008 0.000 0.226 76 S C 0.247 174.911 174.600 0.108 0.000 1.026 76 S CA 1.588 59.813 58.200 0.041 0.000 0.972 76 S CB -0.028 63.202 63.200 0.049 0.000 0.814 76 S HN 0.915 nan 8.310 nan 0.000 0.477 77 H N -1.062 118.009 119.070 0.001 0.000 2.974 77 H HA 0.694 5.245 4.556 -0.008 0.000 0.366 77 H C -1.600 173.735 175.328 0.011 0.000 1.155 77 H CA -0.245 55.820 56.048 0.028 0.000 1.186 77 H CB 1.924 31.783 29.762 0.162 0.000 1.799 77 H HN 0.104 nan 8.280 nan 0.000 0.541 78 V N 5.948 125.392 119.914 -0.784 0.000 3.012 78 V HA 0.394 4.510 4.120 -0.008 0.000 0.307 78 V C -0.274 175.423 176.094 -0.662 0.000 1.166 78 V CA -0.953 61.029 62.300 -0.528 0.000 0.974 78 V CB 1.874 33.582 31.823 -0.192 0.000 1.040 78 V HN 1.008 nan 8.190 nan 0.000 0.428 79 M N 3.605 123.027 119.600 -0.296 0.000 2.250 79 M HA 0.330 4.806 4.480 -0.008 0.000 0.325 79 M C -0.257 176.122 176.300 0.131 0.000 1.084 79 M CA 0.662 55.926 55.300 -0.060 0.000 1.161 79 M CB 0.163 32.756 32.600 -0.012 0.000 1.481 79 M HN 0.596 nan 8.290 nan 0.000 0.449 80 F N 0.785 120.726 119.950 -0.014 0.000 2.695 80 F HA 0.432 4.954 4.527 -0.008 0.000 0.303 80 F C 0.993 176.776 175.800 -0.027 0.000 1.091 80 F CA -0.787 57.208 58.000 -0.010 0.000 1.300 80 F CB 0.186 39.183 39.000 -0.004 0.000 1.071 80 F HN 0.769 nan 8.300 nan 0.000 0.578 81 G N -0.351 108.482 108.800 0.055 0.000 2.394 81 G HA2 0.418 4.373 3.960 -0.008 0.000 0.298 81 G HA3 0.418 4.373 3.960 -0.008 0.000 0.298 81 G C 1.018 175.883 174.900 -0.059 0.000 1.087 81 G CA 0.141 45.231 45.100 -0.018 0.000 1.035 81 G HN 0.658 nan 8.290 nan 0.000 0.420 82 G N 1.576 110.310 108.800 -0.110 0.000 2.159 82 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.256 82 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.256 82 G C 0.223 175.055 174.900 -0.113 0.000 0.977 82 G CA 0.524 45.565 45.100 -0.099 0.000 0.652 82 G HN 0.785 nan 8.290 nan 0.000 0.531 83 I N -0.350 120.125 120.570 -0.159 0.000 2.769 83 I HA 0.677 4.843 4.170 -0.008 0.000 0.298 83 I C 0.037 176.001 176.117 -0.254 0.000 1.128 83 I CA -0.677 60.550 61.300 -0.121 0.000 1.031 83 I CB 2.592 40.585 38.000 -0.011 0.000 1.235 83 I HN 0.116 nan 8.210 nan 0.000 0.423 84 T N 3.340 117.796 114.554 -0.163 0.000 2.864 84 T HA 0.654 4.999 4.350 -0.008 0.000 0.289 84 T C -1.610 173.100 174.700 0.016 0.000 1.082 84 T CA -0.414 61.559 62.100 -0.212 0.000 1.009 84 T CB 1.345 70.048 68.868 -0.276 0.000 1.234 84 T HN 0.816 nan 8.240 nan 0.000 0.526 85 H N -0.895 118.252 119.070 0.128 0.000 3.014 85 H HA 0.629 5.180 4.556 -0.008 0.000 0.337 85 H C 0.654 176.033 175.328 0.086 0.000 1.320 85 H CA -0.449 55.654 56.048 0.091 0.000 1.128 85 H CB 1.072 30.889 29.762 0.092 0.000 1.862 85 H HN 0.679 nan 8.280 nan 0.000 0.536 86 A N 0.885 123.847 122.820 0.237 0.000 1.877 86 A HA -0.019 4.296 4.320 -0.008 0.000 0.216 86 A C -0.595 177.093 177.584 0.173 0.000 1.186 86 A CA 1.759 53.885 52.037 0.148 0.000 0.620 86 A CB -1.751 17.307 19.000 0.097 0.000 0.822 86 A HN 0.578 nan 8.150 nan 0.000 0.443 87 P HA -0.152 nan 4.420 nan 0.000 0.215 87 P C 1.712 179.120 177.300 0.180 0.000 1.153 87 P CA 2.063 65.279 63.100 0.193 0.000 0.853 87 P CB -0.139 31.657 31.700 0.160 0.000 0.788 88 A N -0.885 122.071 122.820 0.227 0.000 1.898 88 A HA -0.149 4.167 4.320 -0.008 0.000 0.216 88 A C 2.240 179.852 177.584 0.048 0.000 1.181 88 A CA 1.345 53.406 52.037 0.040 0.000 0.620 88 A CB -1.556 17.343 19.000 -0.169 0.000 0.819 88 A HN 0.105 nan 8.150 nan 0.000 0.442 89 I N -0.649 119.950 120.570 0.048 0.000 2.202 89 I HA -0.245 3.920 4.170 -0.008 0.000 0.242 89 I C 2.587 178.732 176.117 0.045 0.000 1.091 89 I CA 1.774 63.099 61.300 0.041 0.000 1.368 89 I CB -0.299 37.719 38.000 0.030 0.000 1.058 89 I HN 0.537 nan 8.210 nan 0.000 0.410 90 E N 1.069 121.301 120.200 0.054 0.000 2.077 90 E HA -0.271 4.075 4.350 -0.008 0.000 0.193 90 E C 2.242 178.871 176.600 0.047 0.000 0.989 90 E CA 1.209 57.638 56.400 0.048 0.000 0.800 90 E CB 0.003 29.732 29.700 0.048 0.000 0.746 90 E HN 0.293 nan 8.360 nan 0.000 0.452 91 L N 0.831 122.083 121.223 0.048 0.000 2.017 91 L HA -0.167 4.168 4.340 -0.008 0.000 0.208 91 L C 2.326 179.228 176.870 0.053 0.000 1.073 91 L CA 1.745 56.612 54.840 0.045 0.000 0.745 91 L CB -0.804 41.275 42.059 0.034 0.000 0.894 91 L HN 0.304 nan 8.230 nan 0.000 0.432 92 C N -0.391 118.938 119.300 0.048 0.000 2.425 92 C HA -0.100 4.355 4.460 -0.008 0.000 0.277 92 C C 2.775 177.792 174.990 0.045 0.000 1.280 92 C CA 0.659 59.705 59.018 0.047 0.000 1.744 92 C CB -1.087 26.680 27.740 0.045 0.000 1.989 92 C HN 0.504 nan 8.230 nan 0.000 0.491 93 R N 1.040 121.566 120.500 0.044 0.000 2.083 93 R HA -0.144 4.192 4.340 -0.008 0.000 0.237 93 R C 2.254 178.586 176.300 0.054 0.000 1.137 93 R CA 1.455 57.580 56.100 0.042 0.000 0.951 93 R CB -0.240 30.083 30.300 0.038 0.000 0.851 93 R HN 0.593 nan 8.270 nan 0.000 0.434 94 K N 0.523 120.961 120.400 0.065 0.000 2.026 94 K HA -0.104 4.211 4.320 -0.008 0.000 0.208 94 K C 2.156 178.824 176.600 0.114 0.000 1.048 94 K CA 1.203 57.542 56.287 0.088 0.000 0.929 94 K CB -0.164 32.389 32.500 0.089 0.000 0.713 94 K HN 0.114 nan 8.250 nan 0.000 0.439 95 L N 0.545 121.834 121.223 0.111 0.000 2.046 95 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 95 L C 2.359 179.260 176.870 0.053 0.000 1.077 95 L CA 0.889 55.799 54.840 0.117 0.000 0.747 95 L CB -0.499 41.621 42.059 0.102 0.000 0.896 95 L HN 0.004 nan 8.230 nan 0.000 0.432 96 V N 0.063 119.998 119.914 0.036 0.000 2.295 96 V HA -0.283 3.833 4.120 -0.008 0.000 0.246 96 V C 2.741 178.846 176.094 0.018 0.000 1.049 96 V CA 1.860 64.165 62.300 0.010 0.000 1.024 96 V CB -0.785 31.045 31.823 0.012 0.000 0.648 96 V HN 0.479 nan 8.190 nan 0.000 0.447 97 A N 0.676 123.522 122.820 0.044 0.000 1.898 97 A HA -0.220 4.095 4.320 -0.008 0.000 0.216 97 A C 2.249 179.878 177.584 0.075 0.000 1.181 97 A CA 2.214 54.283 52.037 0.053 0.000 0.620 97 A CB -0.466 18.570 19.000 0.060 0.000 0.819 97 A HN 0.664 nan 8.150 nan 0.000 0.442 98 M N -0.359 119.310 119.600 0.115 0.000 2.558 98 M HA 0.072 4.547 4.480 -0.008 0.000 0.255 98 M C 0.718 177.128 176.300 0.183 0.000 1.113 98 M CA 1.116 56.529 55.300 0.187 0.000 1.097 98 M CB -0.727 32.042 32.600 0.281 0.000 1.426 98 M HN 0.331 nan 8.290 nan 0.000 0.488 99 T N -0.548 114.015 114.554 0.015 0.000 2.912 99 T HA 0.619 4.964 4.350 -0.008 0.000 0.280 99 T C -2.692 171.956 174.700 -0.087 0.000 0.989 99 T CA -1.814 60.186 62.100 -0.166 0.000 0.995 99 T CB 0.631 69.302 68.868 -0.328 0.000 1.077 99 T HN 0.006 nan 8.240 nan 0.000 0.531 100 P HA 0.001 nan 4.420 nan 0.000 0.266 100 P C 1.107 178.373 177.300 -0.055 0.000 1.193 100 P CA -0.167 62.896 63.100 -0.063 0.000 0.770 100 P CB 0.411 32.066 31.700 -0.075 0.000 0.836 101 Q N 3.853 123.634 119.800 -0.032 0.000 2.082 101 Q HA -0.209 4.127 4.340 -0.008 0.000 0.211 101 Q C -0.925 175.053 176.000 -0.037 0.000 1.002 101 Q CA 2.773 58.560 55.803 -0.026 0.000 0.868 101 Q CB -1.962 26.767 28.738 -0.016 0.000 0.931 101 Q HN 0.386 nan 8.270 nan 0.000 0.414 102 P HA -0.027 nan 4.420 nan 0.000 0.222 102 P C -0.045 177.215 177.300 -0.066 0.000 1.147 102 P CA 0.762 63.831 63.100 -0.052 0.000 0.790 102 P CB -0.130 31.536 31.700 -0.056 0.000 0.780 103 L N 1.216 122.391 121.223 -0.080 0.000 2.385 103 L HA 0.113 4.449 4.340 -0.008 0.000 0.285 103 L C 1.165 177.992 176.870 -0.071 0.000 1.125 103 L CA 0.281 55.065 54.840 -0.094 0.000 0.890 103 L CB -0.295 41.685 42.059 -0.132 0.000 1.251 103 L HN 0.137 nan 8.230 nan 0.000 0.445 104 E N 0.361 120.527 120.200 -0.056 0.000 2.676 104 E HA 0.174 4.519 4.350 -0.008 0.000 0.225 104 E C -0.403 176.183 176.600 -0.024 0.000 0.944 104 E CA -0.360 56.020 56.400 -0.034 0.000 1.156 104 E CB 0.482 30.166 29.700 -0.027 0.000 1.117 104 E HN 0.388 nan 8.360 nan 0.000 0.523 105 C N 1.679 120.960 119.300 -0.032 0.000 2.319 105 C HA 0.634 5.089 4.460 -0.008 0.000 0.323 105 C C -0.086 174.904 174.990 0.001 0.000 1.277 105 C CA -0.719 58.292 59.018 -0.013 0.000 1.517 105 C CB 1.044 28.769 27.740 -0.025 0.000 2.206 105 C HN 0.218 nan 8.230 nan 0.000 0.486 106 V N 3.473 123.408 119.914 0.036 0.000 2.417 106 V HA 0.435 4.551 4.120 -0.008 0.000 0.291 106 V C -0.596 175.572 176.094 0.124 0.000 1.024 106 V CA -0.389 61.947 62.300 0.061 0.000 0.861 106 V CB 1.432 33.282 31.823 0.046 0.000 0.985 106 V HN 0.756 nan 8.190 nan 0.000 0.436 107 F N 5.686 125.638 119.950 0.003 0.000 2.347 107 F HA 0.605 5.127 4.527 -0.009 0.000 0.366 107 F C -0.172 175.654 175.800 0.044 0.000 1.107 107 F CA -0.532 57.499 58.000 0.051 0.000 1.058 107 F CB 0.787 39.806 39.000 0.031 0.000 1.236 107 F HN 0.336 nan 8.300 nan 0.000 0.456 108 L N 5.981 127.095 121.223 -0.182 0.000 2.397 108 L HA 0.679 5.014 4.340 -0.008 0.000 0.271 108 L C 0.240 177.064 176.870 -0.076 0.000 1.148 108 L CA -0.224 54.554 54.840 -0.104 0.000 0.825 108 L CB 0.951 42.894 42.059 -0.194 0.000 1.117 108 L HN 0.773 nan 8.230 nan 0.000 0.456 109 A N 1.739 124.606 122.820 0.079 0.000 2.525 109 A HA 0.453 4.768 4.320 -0.008 0.000 0.291 109 A C -0.210 177.433 177.584 0.098 0.000 1.268 109 A CA -0.553 51.575 52.037 0.152 0.000 0.712 109 A CB 0.988 20.160 19.000 0.287 0.000 1.320 109 A HN 0.714 nan 8.150 nan 0.000 0.456 110 D N -0.132 120.337 120.400 0.116 0.000 2.301 110 D HA 0.120 4.756 4.640 -0.008 0.000 0.206 110 D C 0.752 177.085 176.300 0.055 0.000 0.979 110 D CA 1.534 55.578 54.000 0.073 0.000 0.874 110 D CB 0.275 41.122 40.800 0.078 0.000 0.968 110 D HN 0.595 nan 8.370 nan 0.000 0.510 111 S N -1.248 114.492 115.700 0.067 0.000 2.607 111 S HA 0.515 4.980 4.470 -0.008 0.000 0.273 111 S C 1.099 175.728 174.600 0.048 0.000 1.148 111 S CA -0.318 57.914 58.200 0.054 0.000 0.833 111 S CB 1.693 64.923 63.200 0.049 0.000 1.130 111 S HN -0.019 nan 8.310 nan 0.000 0.470 112 G N 1.362 110.186 108.800 0.041 0.000 2.446 112 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.217 112 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.217 112 G C 1.322 176.215 174.900 -0.012 0.000 1.168 112 G CA 1.194 46.306 45.100 0.020 0.000 0.771 112 G HN 0.763 nan 8.290 nan 0.000 0.551 113 S N -0.099 115.591 115.700 -0.016 0.000 2.370 113 S HA -0.117 4.348 4.470 -0.008 0.000 0.226 113 S C 2.486 177.067 174.600 -0.031 0.000 1.033 113 S CA 1.207 59.376 58.200 -0.051 0.000 1.011 113 S CB -0.250 62.922 63.200 -0.046 0.000 0.852 113 S HN 0.188 nan 8.310 nan 0.000 0.457 114 V N 1.860 121.781 119.914 0.013 0.000 2.427 114 V HA -0.159 3.957 4.120 -0.008 0.000 0.248 114 V C 2.599 178.686 176.094 -0.012 0.000 1.051 114 V CA 1.529 63.853 62.300 0.040 0.000 1.048 114 V CB -1.169 30.722 31.823 0.113 0.000 0.666 114 V HN 0.536 nan 8.190 nan 0.000 0.456 115 A N -0.236 122.584 122.820 -0.001 0.000 1.933 115 A HA -0.158 4.158 4.320 -0.008 0.000 0.218 115 A C 2.389 179.923 177.584 -0.082 0.000 1.175 115 A CA 2.061 54.086 52.037 -0.020 0.000 0.628 115 A CB -0.584 18.423 19.000 0.011 0.000 0.814 115 A HN 0.347 nan 8.150 nan 0.000 0.444 116 V N 0.242 120.101 119.914 -0.091 0.000 2.358 116 V HA -0.195 3.921 4.120 -0.008 0.000 0.246 116 V C 2.498 178.496 176.094 -0.158 0.000 1.047 116 V CA 1.963 64.179 62.300 -0.140 0.000 1.035 116 V CB -0.691 31.044 31.823 -0.147 0.000 0.658 116 V HN 0.547 nan 8.190 nan 0.000 0.452 117 E N 0.069 120.199 120.200 -0.118 0.000 2.085 117 E HA -0.196 4.150 4.350 -0.008 0.000 0.194 117 E C 2.323 178.862 176.600 -0.102 0.000 0.994 117 E CA 1.467 57.816 56.400 -0.085 0.000 0.801 117 E CB -0.439 29.263 29.700 0.003 0.000 0.743 117 E HN 0.476 nan 8.360 nan 0.000 0.453 118 V N 1.570 121.364 119.914 -0.199 0.000 2.343 118 V HA -0.255 3.861 4.120 -0.008 0.000 0.247 118 V C 2.463 178.458 176.094 -0.166 0.000 1.051 118 V CA 1.794 63.934 62.300 -0.268 0.000 1.036 118 V CB -0.788 30.764 31.823 -0.453 0.000 0.654 118 V HN 0.267 nan 8.190 nan 0.000 0.451 119 A N -0.597 122.117 122.820 -0.176 0.000 1.877 119 A HA -0.252 4.064 4.320 -0.008 0.000 0.216 119 A C 2.232 179.768 177.584 -0.080 0.000 1.186 119 A CA 2.282 54.222 52.037 -0.162 0.000 0.620 119 A CB -0.484 18.422 19.000 -0.157 0.000 0.822 119 A HN 0.500 nan 8.150 nan 0.000 0.443 120 M N -0.964 118.577 119.600 -0.098 0.000 2.117 120 M HA -0.168 4.308 4.480 -0.008 0.000 0.262 120 M C 2.183 178.588 176.300 0.174 0.000 1.065 120 M CA 1.802 57.083 55.300 -0.032 0.000 1.114 120 M CB -0.335 32.057 32.600 -0.347 0.000 1.361 120 M HN 0.308 nan 8.290 nan 0.000 0.408 121 K N 0.033 120.509 120.400 0.128 0.000 2.097 121 K HA -0.070 4.246 4.320 -0.008 0.000 0.206 121 K C 1.933 178.705 176.600 0.288 0.000 1.049 121 K CA 1.310 57.737 56.287 0.234 0.000 0.933 121 K CB -0.094 32.567 32.500 0.268 0.000 0.717 121 K HN 0.305 nan 8.250 nan 0.000 0.442 122 M N 0.117 119.792 119.600 0.125 0.000 2.065 122 M HA -0.215 4.261 4.480 -0.008 0.000 0.259 122 M C 2.399 178.709 176.300 0.017 0.000 1.069 122 M CA 1.830 57.073 55.300 -0.094 0.000 1.110 122 M CB -0.373 31.996 32.600 -0.384 0.000 1.328 122 M HN 0.229 nan 8.290 nan 0.000 0.405 123 A N 0.493 123.349 122.820 0.061 0.000 1.883 123 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 123 A C 2.087 179.814 177.584 0.239 0.000 1.186 123 A CA 1.570 53.676 52.037 0.115 0.000 0.624 123 A CB -1.052 18.078 19.000 0.216 0.000 0.822 123 A HN 0.472 nan 8.150 nan 0.000 0.444 124 L N -1.222 120.156 121.223 0.258 0.000 2.017 124 L HA -0.241 4.095 4.340 -0.008 0.000 0.208 124 L C 2.926 179.919 176.870 0.205 0.000 1.073 124 L CA 1.728 56.710 54.840 0.237 0.000 0.745 124 L CB -0.614 41.574 42.059 0.215 0.000 0.894 124 L HN 0.495 nan 8.230 nan 0.000 0.432 125 Q N -1.117 118.795 119.800 0.187 0.000 2.119 125 Q HA -0.234 4.101 4.340 -0.008 0.000 0.201 125 Q C 2.124 178.183 176.000 0.098 0.000 0.972 125 Q CA 1.548 57.441 55.803 0.151 0.000 0.847 125 Q CB -0.122 28.741 28.738 0.207 0.000 0.903 125 Q HN 0.450 nan 8.270 nan 0.000 0.433 126 Y N -0.433 119.817 120.300 -0.082 0.000 2.070 126 Y HA -0.294 4.252 4.550 -0.005 0.000 0.280 126 Y C 1.505 177.241 175.900 -0.273 0.000 1.148 126 Y CA 2.021 59.962 58.100 -0.264 0.000 1.125 126 Y CB -0.587 37.591 38.460 -0.470 0.000 0.975 126 Y HN 0.139 nan 8.280 nan 0.000 0.492 127 W N 0.485 121.807 121.300 0.036 0.000 2.388 127 W HA -0.178 4.477 4.660 -0.009 0.000 0.294 127 W C 2.683 179.144 176.519 -0.096 0.000 1.212 127 W CA 1.050 58.347 57.345 -0.080 0.000 1.271 127 W CB -0.473 28.988 29.460 0.002 0.000 1.126 127 W HN 0.130 nan 8.180 nan 0.000 0.535 128 Q N 1.046 120.936 119.800 0.149 0.000 2.096 128 Q HA -0.207 4.128 4.340 -0.008 0.000 0.204 128 Q C 2.228 178.236 176.000 0.013 0.000 0.982 128 Q CA 2.117 57.966 55.803 0.076 0.000 0.850 128 Q CB -0.566 28.213 28.738 0.068 0.000 0.901 128 Q HN 0.303 nan 8.270 nan 0.000 0.422 129 A N 0.716 123.508 122.820 -0.046 0.000 1.969 129 A HA -0.122 4.193 4.320 -0.008 0.000 0.218 129 A C 1.903 179.416 177.584 -0.119 0.000 1.169 129 A CA 1.318 53.303 52.037 -0.087 0.000 0.635 129 A CB -0.217 18.712 19.000 -0.120 0.000 0.810 129 A HN 0.329 nan 8.150 nan 0.000 0.445 130 K N -1.135 119.164 120.400 -0.168 0.000 2.487 130 K HA 0.203 4.518 4.320 -0.008 0.000 0.192 130 K C 0.906 177.507 176.600 0.002 0.000 1.027 130 K CA 0.417 56.631 56.287 -0.121 0.000 1.054 130 K CB -0.091 32.302 32.500 -0.178 0.000 0.824 130 K HN 0.616 nan 8.250 nan 0.000 0.510 131 G N 2.221 111.032 108.800 0.019 0.000 2.221 131 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.265 131 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.265 131 G C -0.437 174.494 174.900 0.053 0.000 1.041 131 G CA 0.141 45.260 45.100 0.031 0.000 0.807 131 G HN 0.405 nan 8.290 nan 0.000 0.502 132 E N -0.253 120.009 120.200 0.103 0.000 2.183 132 E HA 0.638 4.984 4.350 -0.008 0.000 0.271 132 E C 0.459 177.067 176.600 0.013 0.000 0.919 132 E CA -0.365 56.072 56.400 0.062 0.000 0.781 132 E CB 1.233 30.987 29.700 0.090 0.000 1.140 132 E HN 0.584 nan 8.360 nan 0.000 0.402 133 A N 5.106 127.902 122.820 -0.040 0.000 2.797 133 A HA 0.212 4.527 4.320 -0.008 0.000 0.296 133 A C -0.228 177.264 177.584 -0.153 0.000 1.580 133 A CA 0.076 52.077 52.037 -0.059 0.000 1.277 133 A CB -0.242 18.737 19.000 -0.035 0.000 1.101 133 A HN 0.529 nan 8.150 nan 0.000 0.562 134 R N 1.733 122.125 120.500 -0.180 0.000 2.468 134 R HA 0.353 4.689 4.340 -0.008 0.000 0.302 134 R C -0.477 175.684 176.300 -0.232 0.000 1.041 134 R CA -0.146 55.751 56.100 -0.338 0.000 0.899 134 R CB 1.331 31.195 30.300 -0.727 0.000 1.167 134 R HN 0.792 nan 8.270 nan 0.000 0.483 135 Q N 1.144 120.800 119.800 -0.239 0.000 2.103 135 Q HA 0.214 4.550 4.340 -0.008 0.000 0.219 135 Q C -0.124 175.721 176.000 -0.258 0.000 0.784 135 Q CA -0.340 55.351 55.803 -0.187 0.000 1.014 135 Q CB 1.202 29.896 28.738 -0.072 0.000 1.183 135 Q HN 0.156 nan 8.270 nan 0.000 0.469 136 R N 0.297 120.577 120.500 -0.367 0.000 2.486 136 R HA 0.431 4.766 4.340 -0.008 0.000 0.286 136 R C -0.704 175.266 176.300 -0.550 0.000 0.999 136 R CA -0.221 55.678 56.100 -0.335 0.000 0.993 136 R CB 0.419 30.522 30.300 -0.327 0.000 1.084 136 R HN -0.070 nan 8.270 nan 0.000 0.487 137 F N 1.495 121.325 119.950 -0.200 0.000 2.469 137 F HA 0.354 4.875 4.527 -0.009 0.000 0.332 137 F C 0.143 175.765 175.800 -0.297 0.000 1.103 137 F CA -1.148 56.723 58.000 -0.215 0.000 0.979 137 F CB 1.358 40.238 39.000 -0.200 0.000 1.137 137 F HN 0.156 nan 8.300 nan 0.000 0.463 138 L N 3.113 124.256 121.223 -0.133 0.000 2.287 138 L HA 0.684 5.020 4.340 -0.008 0.000 0.287 138 L C -0.246 176.508 176.870 -0.193 0.000 1.022 138 L CA 0.296 54.999 54.840 -0.229 0.000 0.814 138 L CB 1.084 42.979 42.059 -0.272 0.000 1.217 138 L HN 0.684 nan 8.230 nan 0.000 0.420 139 T N 3.484 117.885 114.554 -0.255 0.000 2.804 139 T HA 0.616 4.962 4.350 -0.008 0.000 0.290 139 T C -1.013 173.687 174.700 0.000 0.000 1.099 139 T CA -0.409 61.587 62.100 -0.173 0.000 1.011 139 T CB 0.597 69.382 68.868 -0.139 0.000 1.291 139 T HN 0.200 nan 8.240 nan 0.000 0.523 140 F N 1.960 121.960 119.950 0.083 0.000 2.397 140 F HA 0.602 5.123 4.527 -0.011 0.000 0.331 140 F C 1.333 177.235 175.800 0.169 0.000 1.090 140 F CA -1.235 56.800 58.000 0.058 0.000 1.065 140 F CB 0.830 39.781 39.000 -0.083 0.000 1.184 140 F HN 0.439 nan 8.300 nan 0.000 0.499 141 R N 1.546 122.251 120.500 0.343 0.000 2.738 141 R HA 0.066 4.402 4.340 -0.008 0.000 0.268 141 R C 0.529 176.901 176.300 0.120 0.000 1.062 141 R CA 0.049 56.275 56.100 0.210 0.000 1.158 141 R CB 0.132 30.489 30.300 0.095 0.000 1.046 141 R HN 0.703 nan 8.270 nan 0.000 0.493 142 N N -1.295 117.449 118.700 0.075 0.000 2.828 142 N HA -0.143 4.592 4.740 -0.008 0.000 0.248 142 N C 0.011 175.571 175.510 0.083 0.000 1.044 142 N CA 1.175 54.254 53.050 0.049 0.000 0.851 142 N CB -0.960 37.533 38.487 0.010 0.000 1.136 142 N HN 0.820 nan 8.380 nan 0.000 0.572 143 G N -0.063 108.820 108.800 0.138 0.000 2.507 143 G HA2 0.529 4.485 3.960 -0.008 0.000 0.271 143 G HA3 0.529 4.485 3.960 -0.008 0.000 0.271 143 G C -0.918 173.990 174.900 0.013 0.000 1.189 143 G CA -0.266 44.879 45.100 0.075 0.000 0.859 143 G HN 0.157 nan 8.290 nan 0.000 0.542 144 F N 0.662 120.360 119.950 -0.420 0.000 2.573 144 F HA 0.492 5.014 4.527 -0.009 0.000 0.316 144 F C 0.041 175.458 175.800 -0.637 0.000 1.148 144 F CA -1.006 56.773 58.000 -0.368 0.000 0.940 144 F CB 1.831 40.689 39.000 -0.237 0.000 1.214 144 F HN 0.501 nan 8.300 nan 0.000 0.448 145 H N 3.839 122.390 119.070 -0.865 0.000 3.230 145 H HA 0.489 5.039 4.556 -0.009 0.000 0.259 145 H C 0.667 175.523 175.328 -0.787 0.000 1.195 145 H CA 0.273 55.935 56.048 -0.643 0.000 1.112 145 H CB 0.846 30.410 29.762 -0.330 0.000 1.638 145 H HN 0.867 nan 8.280 nan 0.000 0.624 146 G N 0.586 108.559 108.800 -1.378 0.000 2.343 146 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.465 146 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.465 146 G C -0.734 173.966 174.900 -0.333 0.000 1.282 146 G CA -0.254 44.440 45.100 -0.677 0.000 0.996 146 G HN 0.082 nan 8.290 nan 0.000 0.521 147 D N -0.142 120.205 120.400 -0.089 0.000 2.454 147 D HA 0.197 4.833 4.640 -0.008 0.000 0.214 147 D C 1.803 177.977 176.300 -0.210 0.000 1.088 147 D CA 1.310 55.289 54.000 -0.035 0.000 0.855 147 D CB 0.474 41.296 40.800 0.038 0.000 1.025 147 D HN 0.779 nan 8.370 nan 0.000 0.502 148 T N -2.185 112.257 114.554 -0.188 0.000 2.766 148 T HA 0.157 4.503 4.350 -0.008 0.000 0.295 148 T C 1.426 175.977 174.700 -0.248 0.000 1.024 148 T CA -0.510 61.455 62.100 -0.225 0.000 1.018 148 T CB 0.497 69.314 68.868 -0.085 0.000 1.002 148 T HN -0.156 nan 8.240 nan 0.000 0.532 149 F N 0.934 120.807 119.950 -0.128 0.000 2.126 149 F HA 0.050 4.572 4.527 -0.008 0.000 0.299 149 F C 2.825 178.557 175.800 -0.112 0.000 1.096 149 F CA 1.664 59.581 58.000 -0.139 0.000 1.255 149 F CB -0.834 38.133 39.000 -0.055 0.000 0.997 149 F HN 0.819 nan 8.300 nan 0.000 0.479 150 G N -0.521 108.329 108.800 0.084 0.000 2.421 150 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.216 150 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.216 150 G C 1.865 176.702 174.900 -0.105 0.000 1.171 150 G CA 0.827 45.911 45.100 -0.027 0.000 0.775 150 G HN 0.449 nan 8.290 nan 0.000 0.543 151 A N 0.726 123.478 122.820 -0.113 0.000 1.883 151 A HA -0.058 4.258 4.320 -0.008 0.000 0.217 151 A C 2.477 180.012 177.584 -0.082 0.000 1.186 151 A CA 2.012 53.965 52.037 -0.140 0.000 0.624 151 A CB -0.445 18.454 19.000 -0.169 0.000 0.822 151 A HN 0.385 nan 8.150 nan 0.000 0.444 152 M N 0.579 120.134 119.600 -0.075 0.000 2.144 152 M HA -0.185 4.291 4.480 -0.008 0.000 0.260 152 M C 2.322 178.696 176.300 0.125 0.000 1.067 152 M CA 1.850 57.154 55.300 0.007 0.000 1.095 152 M CB -0.469 32.037 32.600 -0.156 0.000 1.365 152 M HN 0.660 nan 8.290 nan 0.000 0.406 153 S N -0.160 115.566 115.700 0.044 0.000 2.507 153 S HA -0.039 4.426 4.470 -0.008 0.000 0.235 153 S C 1.317 176.065 174.600 0.247 0.000 0.988 153 S CA 0.950 59.206 58.200 0.093 0.000 0.944 153 S CB -0.746 62.470 63.200 0.027 0.000 0.762 153 S HN 0.474 nan 8.310 nan 0.000 0.526 154 V N -2.491 117.536 119.914 0.188 0.000 3.380 154 V HA 0.475 4.590 4.120 -0.008 0.000 0.307 154 V C 0.622 176.986 176.094 0.450 0.000 1.434 154 V CA -1.118 61.305 62.300 0.205 0.000 1.075 154 V CB -1.397 30.365 31.823 -0.101 0.000 0.954 154 V HN 0.475 nan 8.190 nan 0.000 0.444 155 C N 1.404 120.968 119.300 0.440 0.000 2.520 155 C HA 0.426 4.881 4.460 -0.008 0.000 0.376 155 C C 0.766 175.911 174.990 0.258 0.000 1.268 155 C CA -0.120 59.096 59.018 0.331 0.000 2.414 155 C CB 0.587 28.493 27.740 0.276 0.000 2.521 155 C HN 0.718 nan 8.230 nan 0.000 0.618 156 D N 1.887 122.354 120.400 0.110 0.000 2.520 156 D HA 0.044 4.680 4.640 -0.008 0.000 0.243 156 D C -1.506 174.532 176.300 -0.437 0.000 1.160 156 D CA -0.524 53.415 54.000 -0.103 0.000 0.877 156 D CB 0.772 41.550 40.800 -0.037 0.000 1.150 156 D HN 0.279 nan 8.370 nan 0.000 0.494 157 P HA -0.110 nan 4.420 nan 0.000 0.218 157 P C 0.480 177.519 177.300 -0.435 0.000 1.149 157 P CA 0.842 63.355 63.100 -0.978 0.000 0.817 157 P CB 0.258 31.542 31.700 -0.693 0.000 0.785 158 D N -1.095 119.144 120.400 -0.269 0.000 2.110 158 D HA -0.085 4.550 4.640 -0.008 0.000 0.202 158 D C 1.715 177.975 176.300 -0.066 0.000 0.975 158 D CA 0.946 54.871 54.000 -0.124 0.000 0.839 158 D CB -0.877 39.866 40.800 -0.095 0.000 0.996 158 D HN 0.036 nan 8.370 nan 0.000 0.464 159 N N 0.597 119.260 118.700 -0.062 0.000 2.104 159 N HA -0.090 4.646 4.740 -0.008 0.000 0.190 159 N C 1.536 177.070 175.510 0.040 0.000 1.024 159 N CA 0.746 53.794 53.050 -0.004 0.000 0.853 159 N CB -0.288 38.195 38.487 -0.007 0.000 1.008 159 N HN -0.055 nan 8.380 nan 0.000 0.424 160 S N 0.163 115.885 115.700 0.037 0.000 2.605 160 S HA 0.252 4.717 4.470 -0.008 0.000 0.217 160 S C 0.294 175.086 174.600 0.321 0.000 0.958 160 S CA -0.188 58.131 58.200 0.199 0.000 0.919 160 S CB -0.170 63.184 63.200 0.257 0.000 0.780 160 S HN 0.273 nan 8.310 nan 0.000 0.507 161 M N 0.987 120.685 119.600 0.164 0.000 2.303 161 M HA -0.252 4.224 4.480 -0.008 0.000 0.189 161 M C 0.379 176.826 176.300 0.245 0.000 0.688 161 M CA 0.412 55.799 55.300 0.145 0.000 0.479 161 M CB -1.842 30.820 32.600 0.103 0.000 1.094 161 M HN 0.509 nan 8.290 nan 0.000 0.907 162 H N -0.575 118.594 119.070 0.165 0.000 2.489 162 H HA -0.112 4.439 4.556 -0.008 0.000 0.293 162 H C 2.128 177.520 175.328 0.106 0.000 1.066 162 H CA 1.325 57.531 56.048 0.263 0.000 1.305 162 H CB 0.229 30.110 29.762 0.197 0.000 1.386 162 H HN 0.843 nan 8.280 nan 0.000 0.551 163 S N 0.942 116.711 115.700 0.114 0.000 2.419 163 S HA -0.150 4.316 4.470 -0.008 0.000 0.235 163 S C 2.050 176.582 174.600 -0.113 0.000 1.019 163 S CA 0.727 58.936 58.200 0.014 0.000 0.982 163 S CB -0.592 62.602 63.200 -0.010 0.000 0.789 163 S HN 0.365 nan 8.310 nan 0.000 0.490 164 L N -1.105 119.912 121.223 -0.343 0.000 2.131 164 L HA -0.036 4.299 4.340 -0.008 0.000 0.210 164 L C 1.788 178.267 176.870 -0.651 0.000 1.092 164 L CA 1.340 55.745 54.840 -0.724 0.000 0.759 164 L CB -0.498 40.711 42.059 -1.416 0.000 0.903 164 L HN 0.532 nan 8.230 nan 0.000 0.435 165 W N -1.524 119.855 121.300 0.132 0.000 2.846 165 W HA 0.253 4.909 4.660 -0.007 0.000 0.391 165 W C 0.622 177.223 176.519 0.135 0.000 1.011 165 W CA -0.829 56.607 57.345 0.152 0.000 1.832 165 W CB 0.048 29.631 29.460 0.206 0.000 1.151 165 W HN -0.266 nan 8.180 nan 0.000 0.582 166 K N 1.612 122.147 120.400 0.225 0.000 2.437 166 K HA 0.171 4.486 4.320 -0.008 0.000 0.277 166 K C 1.154 177.851 176.600 0.162 0.000 1.073 166 K CA 1.649 58.040 56.287 0.173 0.000 1.105 166 K CB 0.065 32.630 32.500 0.109 0.000 0.881 166 K HN 0.405 nan 8.250 nan 0.000 0.475 167 G N 3.474 112.363 108.800 0.149 0.000 2.278 167 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.210 167 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.210 167 G C 0.501 175.468 174.900 0.112 0.000 1.000 167 G CA 0.115 45.283 45.100 0.114 0.000 0.635 167 G HN 0.670 nan 8.290 nan 0.000 0.495 168 Y N 0.882 121.218 120.300 0.060 0.000 2.441 168 Y HA 0.579 5.124 4.550 -0.008 0.000 0.288 168 Y C 1.506 177.376 175.900 -0.050 0.000 1.118 168 Y CA 0.278 58.364 58.100 -0.022 0.000 1.215 168 Y CB 0.269 38.701 38.460 -0.048 0.000 1.118 168 Y HN 0.176 nan 8.280 nan 0.000 0.547 169 L N 3.397 124.704 121.223 0.141 0.000 2.349 169 L HA 0.240 4.575 4.340 -0.008 0.000 0.275 169 L C -1.948 174.935 176.870 0.021 0.000 1.115 169 L CA -2.088 52.792 54.840 0.067 0.000 0.820 169 L CB 0.377 42.469 42.059 0.056 0.000 1.135 169 L HN 0.065 nan 8.230 nan 0.000 0.445 170 P HA 0.049 nan 4.420 nan 0.000 0.269 170 P C -0.979 176.363 177.300 0.070 0.000 1.209 170 P CA -0.149 62.962 63.100 0.019 0.000 0.776 170 P CB 0.492 32.209 31.700 0.028 0.000 0.876 171 E N 2.148 122.392 120.200 0.073 0.000 2.046 171 E HA 0.195 4.540 4.350 -0.008 0.000 0.279 171 E C 0.090 176.741 176.600 0.086 0.000 0.989 171 E CA -0.476 55.996 56.400 0.120 0.000 0.798 171 E CB 0.495 30.254 29.700 0.099 0.000 1.086 171 E HN 0.366 nan 8.360 nan 0.000 0.399 172 N N 2.158 120.931 118.700 0.121 0.000 2.538 172 N HA 0.431 5.167 4.740 -0.008 0.000 0.292 172 N C -0.422 174.984 175.510 -0.173 0.000 1.262 172 N CA -0.464 52.541 53.050 -0.074 0.000 0.976 172 N CB 0.863 39.255 38.487 -0.158 0.000 1.161 172 N HN 0.258 nan 8.380 nan 0.000 0.598 173 L N 0.869 121.866 121.223 -0.376 0.000 2.295 173 L HA 0.465 4.801 4.340 -0.008 0.000 0.285 173 L C -0.894 175.703 176.870 -0.455 0.000 1.035 173 L CA -0.473 54.187 54.840 -0.300 0.000 0.806 173 L CB 0.494 42.359 42.059 -0.325 0.000 1.214 173 L HN 0.300 nan 8.230 nan 0.000 0.426 174 F N 2.020 121.976 119.950 0.010 0.000 2.434 174 F HA 0.571 5.093 4.527 -0.008 0.000 0.355 174 F C 0.585 176.431 175.800 0.077 0.000 1.115 174 F CA -0.561 57.474 58.000 0.058 0.000 1.010 174 F CB 1.493 40.534 39.000 0.068 0.000 1.234 174 F HN 0.473 nan 8.300 nan 0.000 0.439 175 A N 4.547 127.513 122.820 0.243 0.000 2.304 175 A HA 0.701 5.017 4.320 -0.008 0.000 0.271 175 A C -2.472 175.276 177.584 0.272 0.000 1.091 175 A CA -1.648 50.554 52.037 0.276 0.000 0.812 175 A CB 0.012 19.263 19.000 0.418 0.000 1.056 175 A HN 0.414 nan 8.150 nan 0.000 0.489 176 P HA 0.201 nan 4.420 nan 0.000 0.266 176 P C -0.200 177.039 177.300 -0.102 0.000 1.193 176 P CA 0.410 63.550 63.100 0.067 0.000 0.770 176 P CB 0.377 32.119 31.700 0.069 0.000 0.836 177 A N 5.019 127.744 122.820 -0.158 0.000 2.511 177 A HA 0.287 4.603 4.320 -0.008 0.000 0.242 177 A C -1.967 175.277 177.584 -0.567 0.000 1.069 177 A CA -0.990 50.822 52.037 -0.375 0.000 0.763 177 A CB -1.240 17.641 19.000 -0.199 0.000 1.001 177 A HN 0.404 nan 8.150 nan 0.000 0.498 178 P HA 0.044 nan 4.420 nan 0.000 0.267 178 P C 0.105 177.227 177.300 -0.296 0.000 1.209 178 P CA 0.170 62.677 63.100 -0.988 0.000 0.763 178 P CB 0.767 31.382 31.700 -1.807 0.000 0.816 179 Q N 1.081 120.863 119.800 -0.029 0.000 2.134 179 Q HA 0.027 4.362 4.340 -0.008 0.000 0.195 179 Q C 0.508 176.575 176.000 0.112 0.000 0.958 179 Q CA 0.875 56.694 55.803 0.026 0.000 0.840 179 Q CB -0.760 27.984 28.738 0.010 0.000 0.918 179 Q HN 0.430 nan 8.270 nan 0.000 0.467 180 S N 2.360 118.177 115.700 0.196 0.000 2.626 180 S HA 0.011 4.476 4.470 -0.008 0.000 0.303 180 S C 0.241 175.054 174.600 0.357 0.000 1.256 180 S CA 0.233 58.590 58.200 0.261 0.000 1.069 180 S CB 0.244 63.643 63.200 0.332 0.000 0.807 180 S HN 0.137 nan 8.310 nan 0.000 0.500 181 R N 1.572 122.236 120.500 0.273 0.000 2.500 181 R HA 0.348 4.683 4.340 -0.008 0.000 0.275 181 R C 0.623 177.048 176.300 0.208 0.000 1.051 181 R CA -0.906 55.325 56.100 0.218 0.000 1.088 181 R CB 0.391 30.770 30.300 0.132 0.000 1.063 181 R HN 0.519 nan 8.270 nan 0.000 0.511 185 E N 0.045 120.382 120.200 0.227 0.000 2.283 185 E HA 0.253 4.599 4.350 -0.008 0.000 0.271 185 E C -0.549 176.179 176.600 0.213 0.000 1.031 185 E CA -0.738 55.800 56.400 0.230 0.000 0.868 185 E CB 2.048 31.826 29.700 0.131 0.000 1.094 185 E HN 0.508 nan 8.360 nan 0.000 0.401 186 W N 3.366 124.599 121.300 -0.112 0.000 2.316 186 W HA 0.150 4.812 4.660 0.003 0.000 0.311 186 W C -0.916 175.509 176.519 -0.157 0.000 1.217 186 W CA -0.275 56.893 57.345 -0.295 0.000 1.199 186 W CB 1.073 30.213 29.460 -0.533 0.000 1.202 186 W HN 0.455 nan 8.180 nan 0.000 0.528 187 D N 4.554 124.444 120.400 -0.851 0.000 2.440 187 D HA 0.054 4.690 4.640 -0.008 0.000 0.239 187 D C 0.783 176.459 176.300 -1.040 0.000 1.084 187 D CA -0.197 53.390 54.000 -0.688 0.000 0.843 187 D CB 1.556 42.129 40.800 -0.378 0.000 1.097 187 D HN 0.482 nan 8.370 nan 0.000 0.531 188 E N 2.848 122.625 120.200 -0.705 0.000 2.209 188 E HA -0.190 4.156 4.350 -0.008 0.000 0.196 188 E C 1.733 178.114 176.600 -0.365 0.000 0.993 188 E CA 1.060 57.173 56.400 -0.477 0.000 0.819 188 E CB 0.062 29.681 29.700 -0.135 0.000 0.745 188 E HN 0.485 nan 8.360 nan 0.000 0.477 189 R N 0.203 120.528 120.500 -0.292 0.000 2.193 189 R HA -0.159 4.177 4.340 -0.008 0.000 0.229 189 R C 1.493 177.696 176.300 -0.162 0.000 1.110 189 R CA 1.441 57.437 56.100 -0.172 0.000 0.988 189 R CB -0.207 30.019 30.300 -0.124 0.000 0.871 189 R HN 0.126 nan 8.270 nan 0.000 0.458 190 D N 0.263 120.490 120.400 -0.289 0.000 2.190 190 D HA -0.189 4.447 4.640 -0.008 0.000 0.200 190 D C 1.531 177.855 176.300 0.040 0.000 0.992 190 D CA 1.138 55.050 54.000 -0.147 0.000 0.854 190 D CB 0.088 40.681 40.800 -0.345 0.000 0.936 190 D HN 0.223 nan 8.370 nan 0.000 0.462 191 M N -0.251 119.245 119.600 -0.172 0.000 2.492 191 M HA -0.052 4.424 4.480 -0.008 0.000 0.262 191 M C 2.070 178.480 176.300 0.184 0.000 1.090 191 M CA 0.223 55.512 55.300 -0.019 0.000 1.110 191 M CB -0.258 32.258 32.600 -0.140 0.000 1.407 191 M HN -0.047 nan 8.290 nan 0.000 0.470 192 V N 0.536 120.515 119.914 0.109 0.000 2.231 192 V HA -0.269 3.846 4.120 -0.008 0.000 0.250 192 V C 2.623 178.822 176.094 0.175 0.000 1.058 192 V CA 2.379 64.749 62.300 0.116 0.000 1.022 192 V CB -1.934 29.927 31.823 0.063 0.000 0.640 192 V HN 0.538 nan 8.190 nan 0.000 0.445 193 G N -1.175 107.745 108.800 0.200 0.000 2.476 193 G HA2 -0.349 3.607 3.960 -0.008 0.000 0.218 193 G HA3 -0.349 3.607 3.960 -0.008 0.000 0.218 193 G C 1.602 176.660 174.900 0.264 0.000 1.164 193 G CA 1.221 46.444 45.100 0.206 0.000 0.768 193 G HN 0.496 nan 8.290 nan 0.000 0.560 194 F N 2.235 122.339 119.950 0.256 0.000 2.134 194 F HA 0.037 4.562 4.527 -0.003 0.000 0.299 194 F C 2.856 178.774 175.800 0.197 0.000 1.097 194 F CA 1.553 59.723 58.000 0.282 0.000 1.264 194 F CB -0.096 39.210 39.000 0.509 0.000 1.001 194 F HN 0.236 nan 8.300 nan 0.000 0.479 195 A N 0.404 123.469 122.820 0.407 0.000 1.902 195 A HA -0.217 4.098 4.320 -0.008 0.000 0.217 195 A C 2.246 179.899 177.584 0.114 0.000 1.181 195 A CA 1.745 53.930 52.037 0.248 0.000 0.623 195 A CB -0.865 18.257 19.000 0.203 0.000 0.818 195 A HN 0.479 nan 8.150 nan 0.000 0.443 196 R N -0.302 120.260 120.500 0.104 0.000 2.080 196 R HA -0.106 4.230 4.340 -0.008 0.000 0.236 196 R C 1.994 178.320 176.300 0.043 0.000 1.137 196 R CA 1.823 57.963 56.100 0.067 0.000 0.943 196 R CB -0.492 29.853 30.300 0.074 0.000 0.846 196 R HN 0.503 nan 8.270 nan 0.000 0.431 197 L N -0.031 121.205 121.223 0.022 0.000 2.017 197 L HA -0.202 4.134 4.340 -0.008 0.000 0.208 197 L C 2.667 179.525 176.870 -0.021 0.000 1.073 197 L CA 1.293 56.141 54.840 0.014 0.000 0.745 197 L CB -0.411 41.595 42.059 -0.088 0.000 0.894 197 L HN 0.326 nan 8.230 nan 0.000 0.432 198 M N 0.147 119.669 119.600 -0.129 0.000 2.108 198 M HA -0.181 4.295 4.480 -0.008 0.000 0.261 198 M C 2.278 178.575 176.300 -0.005 0.000 1.066 198 M CA 2.127 57.370 55.300 -0.094 0.000 1.107 198 M CB -0.528 32.035 32.600 -0.062 0.000 1.356 198 M HN 0.199 nan 8.290 nan 0.000 0.406 199 A N -0.405 122.423 122.820 0.013 0.000 1.877 199 A HA 0.030 4.345 4.320 -0.008 0.000 0.216 199 A C 2.352 179.930 177.584 -0.011 0.000 1.186 199 A CA 2.202 54.246 52.037 0.012 0.000 0.620 199 A CB -1.478 17.531 19.000 0.016 0.000 0.822 199 A HN 0.652 nan 8.150 nan 0.000 0.443 200 A N -2.310 120.487 122.820 -0.039 0.000 2.014 200 A HA -0.077 4.238 4.320 -0.008 0.000 0.218 200 A C 1.740 179.167 177.584 -0.262 0.000 1.163 200 A CA 1.399 53.339 52.037 -0.162 0.000 0.652 200 A CB -0.461 18.414 19.000 -0.209 0.000 0.808 200 A HN 0.661 nan 8.150 nan 0.000 0.449 201 H N -1.426 117.654 119.070 0.016 0.000 3.078 201 H HA 0.087 4.638 4.556 -0.008 0.000 0.263 201 H C 1.721 176.942 175.328 -0.178 0.000 1.177 201 H CA 0.434 56.430 56.048 -0.087 0.000 1.128 201 H CB 0.202 29.864 29.762 -0.166 0.000 1.623 201 H HN 0.679 nan 8.280 nan 0.000 0.592 202 R N 1.575 122.097 120.500 0.038 0.000 2.170 202 R HA -0.160 4.175 4.340 -0.008 0.000 0.242 202 R C 1.472 177.720 176.300 -0.086 0.000 1.145 202 R CA 1.664 57.745 56.100 -0.030 0.000 0.984 202 R CB -0.884 29.422 30.300 0.009 0.000 0.869 202 R HN 0.449 nan 8.270 nan 0.000 0.455 203 H N -0.324 118.673 119.070 -0.122 0.000 2.524 203 H HA 0.127 4.678 4.556 -0.007 0.000 0.282 203 H C 0.881 176.084 175.328 -0.209 0.000 1.016 203 H CA 0.865 56.819 56.048 -0.157 0.000 1.270 203 H CB -0.017 29.675 29.762 -0.116 0.000 1.394 203 H HN 0.442 nan 8.280 nan 0.000 0.568 204 E N 0.447 120.207 120.200 -0.733 0.000 2.447 204 E HA 0.236 4.582 4.350 -0.008 0.000 0.204 204 E C 0.102 176.418 176.600 -0.474 0.000 0.977 204 E CA -0.244 55.781 56.400 -0.625 0.000 0.950 204 E CB 0.659 29.949 29.700 -0.684 0.000 0.975 204 E HN 0.319 nan 8.360 nan 0.000 0.496 205 I N 1.182 121.488 120.570 -0.440 0.000 2.396 205 I HA 0.058 4.223 4.170 -0.008 0.000 0.289 205 I C 1.134 176.952 176.117 -0.497 0.000 1.056 205 I CA -0.229 60.823 61.300 -0.413 0.000 1.365 205 I CB 1.593 39.417 38.000 -0.292 0.000 1.407 205 I HN 0.034 nan 8.210 nan 0.000 0.509 206 A N 5.625 128.123 122.820 -0.537 0.000 1.903 206 A HA 0.524 4.839 4.320 -0.008 0.000 0.213 206 A C 0.968 178.519 177.584 -0.055 0.000 1.185 206 A CA 1.156 52.971 52.037 -0.370 0.000 0.628 206 A CB 0.073 18.799 19.000 -0.456 0.000 0.830 206 A HN 0.791 nan 8.150 nan 0.000 0.446 207 A N -2.154 120.512 122.820 -0.258 0.000 2.608 207 A HA 0.557 4.873 4.320 -0.008 0.000 0.292 207 A C -1.257 176.318 177.584 -0.014 0.000 1.066 207 A CA -0.364 51.656 52.037 -0.028 0.000 0.676 207 A CB 0.591 19.655 19.000 0.107 0.000 1.277 207 A HN 0.441 nan 8.150 nan 0.000 0.413 208 V N 1.671 121.598 119.914 0.022 0.000 2.427 208 V HA 0.578 4.694 4.120 -0.008 0.000 0.286 208 V C -0.229 175.858 176.094 -0.012 0.000 1.034 208 V CA -0.257 62.048 62.300 0.009 0.000 0.893 208 V CB 1.356 33.219 31.823 0.068 0.000 0.982 208 V HN 0.738 nan 8.190 nan 0.000 0.452 209 I N 7.103 127.628 120.570 -0.075 0.000 2.466 209 I HA 0.706 4.871 4.170 -0.008 0.000 0.289 209 I C -0.884 175.132 176.117 -0.169 0.000 1.026 209 I CA -0.531 60.671 61.300 -0.164 0.000 1.078 209 I CB 1.198 39.012 38.000 -0.309 0.000 1.249 209 I HN 0.741 nan 8.210 nan 0.000 0.429 210 I N 2.633 123.160 120.570 -0.072 0.000 3.006 210 I HA 0.531 4.697 4.170 -0.008 0.000 0.306 210 I C -1.406 174.848 176.117 0.228 0.000 1.250 210 I CA -0.898 60.446 61.300 0.074 0.000 0.996 210 I CB 2.323 40.262 38.000 -0.102 0.000 1.261 210 I HN 0.484 nan 8.210 nan 0.000 0.442 211 E N 4.179 124.562 120.200 0.306 0.000 2.130 211 E HA 0.349 4.694 4.350 -0.008 0.000 0.284 211 E C -2.439 174.319 176.600 0.264 0.000 1.018 211 E CA -1.767 54.761 56.400 0.214 0.000 0.817 211 E CB 0.917 30.696 29.700 0.132 0.000 1.078 211 E HN 0.370 nan 8.360 nan 0.000 0.396 212 P HA 0.003 nan 4.420 nan 0.000 0.271 212 P C 0.625 177.872 177.300 -0.089 0.000 1.226 212 P CA 0.026 63.205 63.100 0.132 0.000 0.765 212 P CB 0.626 32.383 31.700 0.095 0.000 0.835 213 I N 0.333 120.575 120.570 -0.547 0.000 4.300 213 I HA -0.268 3.897 4.170 -0.008 0.000 0.079 213 I C 0.340 176.079 176.117 -0.630 0.000 0.562 213 I CA 1.430 62.215 61.300 -0.858 0.000 1.126 213 I CB -2.029 35.737 38.000 -0.389 0.000 1.002 213 I HN 0.171 nan 8.210 nan 0.000 0.174 214 V N 3.465 123.245 119.914 -0.223 0.000 2.409 214 V HA 0.360 4.475 4.120 -0.008 0.000 0.291 214 V C 0.326 176.458 176.094 0.063 0.000 1.020 214 V CA -0.506 61.772 62.300 -0.038 0.000 0.848 214 V CB 1.665 33.516 31.823 0.045 0.000 0.990 214 V HN 0.227 nan 8.190 nan 0.000 0.430 215 Q N 3.109 122.986 119.800 0.128 0.000 2.377 215 Q HA 0.377 4.713 4.340 -0.008 0.000 0.249 215 Q C 1.020 177.068 176.000 0.081 0.000 1.005 215 Q CA 0.009 55.885 55.803 0.122 0.000 0.912 215 Q CB 1.833 30.657 28.738 0.143 0.000 1.223 215 Q HN 0.945 nan 8.270 nan 0.000 0.459 216 G N 1.770 110.611 108.800 0.068 0.000 2.688 216 G HA2 -0.131 3.825 3.960 -0.008 0.000 0.211 216 G HA3 -0.131 3.825 3.960 -0.008 0.000 0.211 216 G C 1.143 176.044 174.900 0.003 0.000 1.399 216 G CA 0.659 45.843 45.100 0.140 0.000 0.901 216 G HN 0.652 nan 8.290 nan 0.000 0.555 217 A N 0.211 122.975 122.820 -0.094 0.000 2.076 217 A HA 0.130 4.445 4.320 -0.008 0.000 0.220 217 A C 2.424 179.824 177.584 -0.306 0.000 1.160 217 A CA 2.070 53.874 52.037 -0.388 0.000 0.653 217 A CB -0.807 17.597 19.000 -0.993 0.000 0.801 217 A HN 0.765 nan 8.150 nan 0.000 0.455 218 G N -2.190 106.538 108.800 -0.120 0.000 2.920 218 G HA2 0.367 4.322 3.960 -0.008 0.000 0.208 218 G HA3 0.367 4.322 3.960 -0.008 0.000 0.208 218 G C 0.840 175.721 174.900 -0.032 0.000 1.159 218 G CA 0.786 45.857 45.100 -0.049 0.000 0.784 218 G HN 1.495 nan 8.290 nan 0.000 0.535 219 G N -0.885 107.887 108.800 -0.047 0.000 3.732 219 G HA2 -0.066 3.890 3.960 -0.008 0.000 0.220 219 G HA3 -0.066 3.890 3.960 -0.008 0.000 0.220 219 G C 0.560 175.443 174.900 -0.028 0.000 0.903 219 G CA -0.055 45.031 45.100 -0.023 0.000 0.896 219 G HN 0.249 nan 8.290 nan 0.000 0.685 220 M N 0.357 119.930 119.600 -0.045 0.000 2.212 220 M HA -0.149 4.327 4.480 -0.008 0.000 0.193 220 M C 0.367 176.679 176.300 0.020 0.000 0.493 220 M CA 0.931 56.212 55.300 -0.032 0.000 0.427 220 M CB -1.963 30.551 32.600 -0.143 0.000 1.120 220 M HN 0.589 nan 8.290 nan 0.000 0.929 221 R N 0.072 120.600 120.500 0.047 0.000 2.457 221 R HA 0.773 5.109 4.340 -0.008 0.000 0.284 221 R C 0.136 176.486 176.300 0.084 0.000 1.024 221 R CA -0.436 55.703 56.100 0.066 0.000 1.025 221 R CB 1.115 31.458 30.300 0.071 0.000 1.063 221 R HN 0.368 nan 8.270 nan 0.000 0.493 222 M N 3.580 123.225 119.600 0.075 0.000 2.093 222 M HA 0.307 4.783 4.480 -0.008 0.000 0.297 222 M C -1.281 175.066 176.300 0.079 0.000 0.938 222 M CA -0.827 54.484 55.300 0.019 0.000 0.920 222 M CB 1.346 33.945 32.600 -0.002 0.000 1.517 222 M HN 0.554 nan 8.290 nan 0.000 0.427 223 Y N -0.907 119.417 120.300 0.041 0.000 2.621 223 Y HA 0.599 5.148 4.550 -0.003 0.000 0.334 223 Y C -0.170 175.844 175.900 0.189 0.000 1.074 223 Y CA -1.326 56.841 58.100 0.113 0.000 1.149 223 Y CB 0.622 39.114 38.460 0.053 0.000 1.302 223 Y HN 0.499 nan 8.280 nan 0.000 0.501 224 H N 2.813 122.189 119.070 0.510 0.000 2.886 224 H HA 0.144 4.697 4.556 -0.005 0.000 0.329 224 H C -1.927 173.648 175.328 0.411 0.000 1.044 224 H CA -1.830 54.460 56.048 0.403 0.000 1.456 224 H CB 1.695 31.769 29.762 0.519 0.000 1.464 224 H HN 0.521 nan 8.280 nan 0.000 0.573 225 P HA -0.127 nan 4.420 nan 0.000 0.225 225 P C 1.224 178.681 177.300 0.261 0.000 1.148 225 P CA 0.871 64.108 63.100 0.229 0.000 0.779 225 P CB 0.375 32.119 31.700 0.073 0.000 0.780 226 E N -1.055 119.336 120.200 0.319 0.000 2.160 226 E HA -0.197 4.149 4.350 -0.008 0.000 0.195 226 E C 1.614 178.011 176.600 -0.338 0.000 0.991 226 E CA 1.310 57.517 56.400 -0.322 0.000 0.810 226 E CB -0.978 28.004 29.700 -1.196 0.000 0.742 226 E HN 0.271 nan 8.360 nan 0.000 0.466 227 W N 0.279 121.593 121.300 0.024 0.000 2.338 227 W HA -0.152 4.500 4.660 -0.014 0.000 0.304 227 W C 2.016 178.605 176.519 0.117 0.000 1.212 227 W CA 1.213 58.673 57.345 0.192 0.000 1.264 227 W CB -0.189 29.504 29.460 0.389 0.000 1.142 227 W HN 0.127 nan 8.180 nan 0.000 0.512 228 L N -0.183 121.291 121.223 0.419 0.000 2.056 228 L HA -0.189 4.147 4.340 -0.008 0.000 0.207 228 L C 2.337 179.276 176.870 0.116 0.000 1.078 228 L CA 1.279 56.275 54.840 0.261 0.000 0.749 228 L CB -0.897 41.303 42.059 0.235 0.000 0.901 228 L HN -0.072 nan 8.230 nan 0.000 0.433 229 K N -0.238 120.192 120.400 0.049 0.000 2.032 229 K HA -0.169 4.146 4.320 -0.008 0.000 0.209 229 K C 2.342 178.916 176.600 -0.043 0.000 1.048 229 K CA 1.260 57.534 56.287 -0.023 0.000 0.927 229 K CB -0.104 32.344 32.500 -0.087 0.000 0.712 229 K HN 0.205 nan 8.250 nan 0.000 0.441 230 R N 0.641 121.089 120.500 -0.087 0.000 2.075 230 R HA -0.048 4.287 4.340 -0.008 0.000 0.232 230 R C 2.354 178.645 176.300 -0.015 0.000 1.126 230 R CA 1.141 57.191 56.100 -0.084 0.000 0.963 230 R CB -0.570 29.629 30.300 -0.168 0.000 0.858 230 R HN 0.271 nan 8.270 nan 0.000 0.435 231 I N 0.525 121.104 120.570 0.015 0.000 2.226 231 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 231 I C 2.703 178.857 176.117 0.061 0.000 1.100 231 I CA 1.154 62.465 61.300 0.018 0.000 1.374 231 I CB -0.228 37.777 38.000 0.008 0.000 1.057 231 I HN 0.032 nan 8.210 nan 0.000 0.413 232 R N 1.550 122.079 120.500 0.048 0.000 2.073 232 R HA -0.186 4.149 4.340 -0.008 0.000 0.234 232 R C 2.074 178.397 176.300 0.039 0.000 1.134 232 R CA 1.709 57.832 56.100 0.039 0.000 0.952 232 R CB -0.233 30.082 30.300 0.026 0.000 0.850 232 R HN 0.030 nan 8.270 nan 0.000 0.433 233 K N 0.194 120.612 120.400 0.029 0.000 2.026 233 K HA -0.017 4.299 4.320 -0.008 0.000 0.208 233 K C 1.989 178.622 176.600 0.055 0.000 1.048 233 K CA 1.675 57.980 56.287 0.030 0.000 0.929 233 K CB -0.407 32.099 32.500 0.010 0.000 0.713 233 K HN 0.233 nan 8.250 nan 0.000 0.439 234 I N -0.059 120.559 120.570 0.080 0.000 2.226 234 I HA -0.362 3.804 4.170 -0.008 0.000 0.245 234 I C 2.079 178.268 176.117 0.121 0.000 1.100 234 I CA 0.960 62.334 61.300 0.124 0.000 1.374 234 I CB -0.221 37.908 38.000 0.214 0.000 1.057 234 I HN 0.143 nan 8.210 nan 0.000 0.413 235 C N 0.560 119.930 119.300 0.116 0.000 2.432 235 C HA -0.174 4.282 4.460 -0.008 0.000 0.277 235 C C 2.485 177.526 174.990 0.086 0.000 1.249 235 C CA 0.825 59.904 59.018 0.102 0.000 1.725 235 C CB -1.005 26.788 27.740 0.088 0.000 2.028 235 C HN 0.521 nan 8.230 nan 0.000 0.477 236 D N 0.193 120.633 120.400 0.066 0.000 2.106 236 D HA -0.173 4.463 4.640 -0.008 0.000 0.191 236 D C 2.248 178.586 176.300 0.064 0.000 0.997 236 D CA 1.261 55.295 54.000 0.057 0.000 0.834 236 D CB -0.548 40.275 40.800 0.039 0.000 0.956 236 D HN 0.481 nan 8.370 nan 0.000 0.448 237 R N 0.545 121.082 120.500 0.061 0.000 2.091 237 R HA -0.122 4.214 4.340 -0.008 0.000 0.238 237 R C 1.585 177.922 176.300 0.063 0.000 1.136 237 R CA 1.233 57.368 56.100 0.057 0.000 0.959 237 R CB 0.161 30.494 30.300 0.055 0.000 0.856 237 R HN 0.109 nan 8.270 nan 0.000 0.437 238 E N -1.054 119.188 120.200 0.071 0.000 2.442 238 E HA 0.051 4.396 4.350 -0.008 0.000 0.195 238 E C 0.937 177.590 176.600 0.089 0.000 1.030 238 E CA 0.804 57.241 56.400 0.062 0.000 0.869 238 E CB 0.610 30.338 29.700 0.047 0.000 0.857 238 E HN 0.613 nan 8.360 nan 0.000 0.505 239 G N 1.999 110.875 108.800 0.128 0.000 2.147 239 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.244 239 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.244 239 G C 0.241 175.348 174.900 0.345 0.000 1.005 239 G CA 0.231 45.461 45.100 0.217 0.000 0.713 239 G HN 0.241 nan 8.290 nan 0.000 0.515 240 I N 0.402 121.106 120.570 0.224 0.000 2.499 240 I HA 0.405 4.570 4.170 -0.008 0.000 0.296 240 I C 1.131 177.362 176.117 0.190 0.000 0.992 240 I CA -1.000 60.447 61.300 0.247 0.000 1.297 240 I CB 1.164 39.216 38.000 0.086 0.000 1.410 240 I HN -0.037 nan 8.210 nan 0.000 0.507 241 L N 5.580 126.920 121.223 0.194 0.000 2.397 241 L HA 0.241 4.577 4.340 -0.008 0.000 0.271 241 L C -0.444 176.436 176.870 0.017 0.000 1.148 241 L CA -0.469 54.381 54.840 0.017 0.000 0.825 241 L CB 0.818 42.828 42.059 -0.083 0.000 1.117 241 L HN 0.366 nan 8.230 nan 0.000 0.456 242 L N 5.104 126.316 121.223 -0.019 0.000 2.280 242 L HA 0.501 4.836 4.340 -0.008 0.000 0.287 242 L C -0.463 176.380 176.870 -0.045 0.000 1.023 242 L CA 0.067 54.899 54.840 -0.013 0.000 0.819 242 L CB 0.989 43.046 42.059 -0.003 0.000 1.212 242 L HN 0.339 nan 8.230 nan 0.000 0.420 243 I N 5.447 125.991 120.570 -0.042 0.000 2.321 243 I HA 0.531 4.697 4.170 -0.008 0.000 0.291 243 I C 0.151 176.226 176.117 -0.070 0.000 0.998 243 I CA -0.448 60.808 61.300 -0.074 0.000 1.227 243 I CB 1.557 39.504 38.000 -0.088 0.000 1.368 243 I HN 0.787 nan 8.210 nan 0.000 0.466 244 A N 4.891 127.672 122.820 -0.065 0.000 2.249 244 A HA 0.330 4.645 4.320 -0.008 0.000 0.314 244 A C -0.524 177.037 177.584 -0.039 0.000 1.290 244 A CA -0.495 51.522 52.037 -0.033 0.000 0.893 244 A CB 0.423 19.403 19.000 -0.033 0.000 1.165 244 A HN 0.661 nan 8.150 nan 0.000 0.530 245 D N 2.690 123.095 120.400 0.009 0.000 2.441 245 D HA 0.144 4.779 4.640 -0.008 0.000 0.221 245 D C 0.165 176.468 176.300 0.005 0.000 1.156 245 D CA 0.119 54.133 54.000 0.023 0.000 0.896 245 D CB 0.530 41.423 40.800 0.156 0.000 1.028 245 D HN 0.576 nan 8.370 nan 0.000 0.509 246 E N 3.577 123.759 120.200 -0.031 0.000 2.499 246 E HA 0.110 4.456 4.350 -0.008 0.000 0.207 246 E C 1.503 178.067 176.600 -0.060 0.000 1.034 246 E CA -0.204 56.169 56.400 -0.044 0.000 1.098 246 E CB 0.560 30.251 29.700 -0.014 0.000 1.148 246 E HN 0.612 nan 8.360 nan 0.000 0.447 247 I N 0.847 121.377 120.570 -0.067 0.000 2.361 247 I HA -0.260 3.905 4.170 -0.008 0.000 0.251 247 I C 2.305 178.316 176.117 -0.177 0.000 1.133 247 I CA 1.258 62.522 61.300 -0.060 0.000 1.413 247 I CB 0.022 37.994 38.000 -0.047 0.000 1.073 247 I HN 0.139 nan 8.210 nan 0.000 0.424 248 A N 0.026 122.612 122.820 -0.391 0.000 2.014 248 A HA -0.061 4.255 4.320 -0.008 0.000 0.210 248 A C 2.282 179.504 177.584 -0.603 0.000 1.188 248 A CA 1.215 52.716 52.037 -0.893 0.000 0.731 248 A CB -0.667 17.380 19.000 -1.588 0.000 0.858 248 A HN 0.427 nan 8.150 nan 0.000 0.464 249 T N -2.425 111.939 114.554 -0.318 0.000 3.067 249 T HA 0.306 4.651 4.350 -0.008 0.000 0.257 249 T C 1.135 175.798 174.700 -0.063 0.000 1.105 249 T CA 0.480 62.510 62.100 -0.117 0.000 1.104 249 T CB -0.411 68.423 68.868 -0.057 0.000 0.925 249 T HN 0.404 nan 8.240 nan 0.000 0.498 250 G N 0.448 109.194 108.800 -0.089 0.000 2.636 250 G HA2 0.397 4.352 3.960 -0.008 0.000 0.246 250 G HA3 0.397 4.352 3.960 -0.008 0.000 0.246 250 G C -0.253 174.451 174.900 -0.326 0.000 1.216 250 G CA -0.825 44.108 45.100 -0.278 0.000 0.854 250 G HN 0.451 nan 8.290 nan 0.000 0.572 251 F N -0.822 118.806 119.950 -0.536 0.000 3.071 251 F HA -0.219 4.308 4.527 -0.001 0.000 0.295 251 F C 1.792 177.281 175.800 -0.518 0.000 0.919 251 F CA 1.158 58.818 58.000 -0.566 0.000 1.050 251 F CB -1.461 37.358 39.000 -0.302 0.000 1.040 251 F HN 1.556 nan 8.300 nan 0.000 0.692 252 G N -0.914 107.531 108.800 -0.591 0.000 2.217 252 G HA2 -0.426 3.530 3.960 -0.008 0.000 0.246 252 G HA3 -0.426 3.530 3.960 -0.008 0.000 0.246 252 G C 0.880 175.716 174.900 -0.107 0.000 0.990 252 G CA 0.563 45.274 45.100 -0.647 0.000 0.627 252 G HN 0.577 nan 8.290 nan 0.000 0.522 253 R N 1.463 122.031 120.500 0.113 0.000 2.117 253 R HA -0.066 4.270 4.340 -0.008 0.000 0.243 253 R C 2.680 179.100 176.300 0.200 0.000 1.143 253 R CA 2.989 59.251 56.100 0.271 0.000 0.968 253 R CB -0.906 29.632 30.300 0.398 0.000 0.863 253 R HN 0.760 nan 8.270 nan 0.000 0.444 254 T N -4.067 110.592 114.554 0.175 0.000 3.107 254 T HA 0.312 4.657 4.350 -0.008 0.000 0.249 254 T C 1.230 176.079 174.700 0.248 0.000 1.096 254 T CA 0.368 62.595 62.100 0.212 0.000 1.012 254 T CB 0.449 69.470 68.868 0.255 0.000 0.977 254 T HN 0.422 nan 8.240 nan 0.000 0.527 255 G N 0.757 109.678 108.800 0.202 0.000 2.218 255 G HA2 -0.160 3.796 3.960 -0.008 0.000 0.216 255 G HA3 -0.160 3.796 3.960 -0.008 0.000 0.216 255 G C -0.079 174.967 174.900 0.243 0.000 0.994 255 G CA -0.210 45.018 45.100 0.214 0.000 0.637 255 G HN 0.637 nan 8.290 nan 0.000 0.505 256 K N -0.474 120.003 120.400 0.128 0.000 2.340 256 K HA 0.649 4.965 4.320 -0.008 0.000 0.244 256 K C 0.920 177.484 176.600 -0.061 0.000 0.973 256 K CA -0.886 55.431 56.287 0.050 0.000 0.828 256 K CB 2.234 34.545 32.500 -0.315 0.000 1.226 256 K HN 0.029 nan 8.250 nan 0.000 0.437 257 L N 1.212 122.379 121.223 -0.094 0.000 2.012 257 L HA -0.020 4.315 4.340 -0.008 0.000 0.210 257 L C -0.186 176.114 176.870 -0.948 0.000 1.073 257 L CA 1.987 56.459 54.840 -0.613 0.000 0.748 257 L CB -0.034 41.795 42.059 -0.384 0.000 0.891 257 L HN 0.426 nan 8.230 nan 0.000 0.431 258 F N -2.290 117.550 119.950 -0.184 0.000 2.540 258 F HA 0.517 5.029 4.527 -0.026 0.000 0.317 258 F C 1.035 176.769 175.800 -0.110 0.000 1.104 258 F CA -0.443 57.442 58.000 -0.192 0.000 0.913 258 F CB 1.176 40.054 39.000 -0.203 0.000 1.170 258 F HN -0.150 nan 8.300 nan 0.000 0.450 259 A N 0.555 123.446 122.820 0.117 0.000 2.070 259 A HA -0.137 4.178 4.320 -0.008 0.000 0.220 259 A C 1.932 179.623 177.584 0.177 0.000 1.159 259 A CA 1.565 53.717 52.037 0.193 0.000 0.656 259 A CB -1.152 17.942 19.000 0.157 0.000 0.800 259 A HN 0.899 nan 8.150 nan 0.000 0.453 260 C N -0.448 118.921 119.300 0.116 0.000 2.419 260 C HA -0.091 4.365 4.460 -0.008 0.000 0.283 260 C C 2.474 177.505 174.990 0.068 0.000 1.373 260 C CA 1.091 60.160 59.018 0.085 0.000 1.781 260 C CB -1.294 26.467 27.740 0.035 0.000 1.886 260 C HN 0.674 nan 8.230 nan 0.000 0.520 261 E N -0.490 119.730 120.200 0.033 0.000 2.153 261 E HA -0.194 4.151 4.350 -0.008 0.000 0.194 261 E C 1.775 178.349 176.600 -0.044 0.000 0.988 261 E CA 0.842 57.228 56.400 -0.024 0.000 0.811 261 E CB -0.233 29.428 29.700 -0.065 0.000 0.746 261 E HN 0.739 nan 8.360 nan 0.000 0.466 262 H N -0.474 118.613 119.070 0.029 0.000 2.492 262 H HA -0.092 4.484 4.556 0.033 0.000 0.296 262 H C 1.496 176.830 175.328 0.010 0.000 1.095 262 H CA 1.438 57.492 56.048 0.009 0.000 1.281 262 H CB 0.153 29.908 29.762 -0.011 0.000 1.374 262 H HN 0.178 nan 8.280 nan 0.000 0.545 263 A N -0.076 122.819 122.820 0.125 0.000 2.469 263 A HA 0.133 4.448 4.320 -0.008 0.000 0.245 263 A C 0.513 178.123 177.584 0.043 0.000 1.221 263 A CA -0.115 51.970 52.037 0.080 0.000 0.946 263 A CB 0.462 19.520 19.000 0.096 0.000 1.049 263 A HN 0.326 nan 8.150 nan 0.000 0.529 264 E N -0.229 119.991 120.200 0.034 0.000 2.297 264 E HA -0.216 4.130 4.350 -0.008 0.000 0.228 264 E C -0.256 176.353 176.600 0.014 0.000 1.213 264 E CA 0.854 57.265 56.400 0.018 0.000 0.712 264 E CB -1.846 27.861 29.700 0.011 0.000 1.202 264 E HN 0.885 nan 8.360 nan 0.000 0.376 265 I N -3.534 117.048 120.570 0.019 0.000 2.740 265 I HA 0.816 4.982 4.170 -0.008 0.000 0.303 265 I C -0.291 175.823 176.117 -0.004 0.000 1.044 265 I CA -1.193 60.114 61.300 0.012 0.000 1.064 265 I CB 2.226 40.242 38.000 0.027 0.000 1.249 265 I HN -0.023 nan 8.210 nan 0.000 0.433 266 A N 4.822 127.631 122.820 -0.018 0.000 2.331 266 A HA 0.901 5.216 4.320 -0.008 0.000 0.320 266 A C -2.684 174.872 177.584 -0.047 0.000 1.138 266 A CA -1.576 50.434 52.037 -0.044 0.000 0.790 266 A CB 0.733 19.703 19.000 -0.050 0.000 1.206 266 A HN 0.648 nan 8.150 nan 0.000 0.470 267 P HA 0.288 nan 4.420 nan 0.000 0.278 267 P C -0.381 176.864 177.300 -0.092 0.000 1.266 267 P CA -0.256 62.803 63.100 -0.067 0.000 0.807 267 P CB 1.114 32.767 31.700 -0.078 0.000 1.094 268 D N -0.457 119.881 120.400 -0.102 0.000 2.249 268 D HA 0.114 4.750 4.640 -0.008 0.000 0.205 268 D C 0.544 176.745 176.300 -0.164 0.000 0.962 268 D CA 1.221 55.135 54.000 -0.142 0.000 0.860 268 D CB 0.445 41.138 40.800 -0.178 0.000 0.955 268 D HN 0.315 nan 8.370 nan 0.000 0.505 269 I N 1.086 121.568 120.570 -0.147 0.000 2.569 269 I HA 0.229 4.395 4.170 -0.008 0.000 0.290 269 I C -1.330 174.705 176.117 -0.137 0.000 1.088 269 I CA -0.887 60.320 61.300 -0.154 0.000 1.047 269 I CB 2.953 40.856 38.000 -0.161 0.000 1.237 269 I HN -0.234 nan 8.210 nan 0.000 0.421 270 L N 6.896 128.031 121.223 -0.146 0.000 2.356 270 L HA 0.631 4.967 4.340 -0.008 0.000 0.277 270 L C -1.063 175.732 176.870 -0.125 0.000 0.996 270 L CA -0.040 54.708 54.840 -0.153 0.000 0.822 270 L CB 1.346 43.271 42.059 -0.223 0.000 1.256 270 L HN 0.661 nan 8.230 nan 0.000 0.413 271 C N 5.661 124.902 119.300 -0.099 0.000 2.319 271 C HA 0.728 5.184 4.460 -0.008 0.000 0.335 271 C C -0.091 174.880 174.990 -0.031 0.000 1.274 271 C CA -0.885 58.098 59.018 -0.060 0.000 1.806 271 C CB 0.277 27.982 27.740 -0.058 0.000 2.329 271 C HN 0.714 nan 8.230 nan 0.000 0.524 272 L N 2.770 124.006 121.223 0.023 0.000 2.388 272 L HA 0.946 5.281 4.340 -0.008 0.000 0.264 272 L C 0.381 177.335 176.870 0.140 0.000 0.998 272 L CA -0.081 54.825 54.840 0.110 0.000 0.817 272 L CB 2.086 44.268 42.059 0.204 0.000 1.338 272 L HN 0.888 nan 8.230 nan 0.000 0.414 276 L N 1.479 122.519 121.223 -0.305 0.000 2.043 276 L HA -0.103 4.233 4.340 -0.008 0.000 0.212 276 L C 2.159 178.803 176.870 -0.377 0.000 1.075 276 L CA 3.406 57.922 54.840 -0.541 0.000 0.752 276 L CB -0.528 41.463 42.059 -0.112 0.000 0.891 276 L HN 0.614 nan 8.230 nan 0.000 0.432 277 T N -3.798 110.637 114.554 -0.199 0.000 3.122 277 T HA 0.396 4.741 4.350 -0.008 0.000 0.250 277 T C 1.281 175.908 174.700 -0.122 0.000 1.067 277 T CA 0.183 62.202 62.100 -0.135 0.000 0.966 277 T CB -0.339 68.484 68.868 -0.075 0.000 1.002 277 T HN 0.712 nan 8.240 nan 0.000 0.542 278 G N 1.056 109.757 108.800 -0.166 0.000 2.160 278 G HA2 0.072 4.028 3.960 -0.008 0.000 0.251 278 G HA3 0.072 4.028 3.960 -0.008 0.000 0.251 278 G C 0.990 175.803 174.900 -0.145 0.000 1.008 278 G CA 0.149 45.164 45.100 -0.140 0.000 0.724 278 G HN 1.775 nan 8.290 nan 0.000 0.514 279 G N -1.450 107.285 108.800 -0.108 0.000 2.249 279 G HA2 -0.048 3.907 3.960 -0.008 0.000 0.273 279 G HA3 -0.048 3.907 3.960 -0.008 0.000 0.273 279 G C 1.292 176.169 174.900 -0.038 0.000 1.036 279 G CA 1.838 46.902 45.100 -0.060 0.000 0.824 279 G HN 2.167 nan 8.290 nan 0.000 0.504 280 T N -3.150 111.383 114.554 -0.035 0.000 3.031 280 T HA 0.521 4.867 4.350 -0.008 0.000 0.254 280 T C 1.087 175.786 174.700 -0.002 0.000 1.060 280 T CA 1.478 63.570 62.100 -0.013 0.000 1.135 280 T CB 0.024 68.878 68.868 -0.022 0.000 0.896 280 T HN 1.581 nan 8.240 nan 0.000 0.472 281 M N -0.851 118.743 119.600 -0.009 0.000 2.956 281 M HA 0.475 4.951 4.480 -0.008 0.000 0.272 281 M C -1.222 175.072 176.300 -0.009 0.000 1.132 281 M CA -0.948 54.345 55.300 -0.011 0.000 0.805 281 M CB 1.544 34.126 32.600 -0.031 0.000 1.639 281 M HN -0.175 nan 8.290 nan 0.000 0.520 282 T N 1.396 115.943 114.554 -0.012 0.000 2.897 282 T HA 0.694 5.040 4.350 -0.008 0.000 0.294 282 T C -1.175 173.520 174.700 -0.009 0.000 1.004 282 T CA -0.115 61.986 62.100 0.001 0.000 1.106 282 T CB 0.392 69.265 68.868 0.008 0.000 0.949 282 T HN 0.617 nan 8.240 nan 0.000 0.520 283 L N 3.728 124.957 121.223 0.009 0.000 2.724 283 L HA 0.662 4.997 4.340 -0.008 0.000 0.258 283 L C -1.094 175.797 176.870 0.035 0.000 0.967 283 L CA -0.183 54.664 54.840 0.012 0.000 0.891 283 L CB 1.971 44.026 42.059 -0.007 0.000 1.456 283 L HN 0.817 nan 8.230 nan 0.000 0.416 284 S N 1.947 117.676 115.700 0.049 0.000 2.638 284 S HA 1.056 5.521 4.470 -0.008 0.000 0.274 284 S C -1.187 173.461 174.600 0.080 0.000 1.157 284 S CA -0.163 58.079 58.200 0.071 0.000 0.826 284 S CB 1.886 65.128 63.200 0.071 0.000 1.139 284 S HN 1.734 nan 8.310 nan 0.000 0.474 285 A N 0.631 123.507 122.820 0.093 0.000 2.517 285 A HA 0.760 5.076 4.320 -0.008 0.000 0.297 285 A C -0.788 176.838 177.584 0.071 0.000 1.050 285 A CA -0.681 51.413 52.037 0.094 0.000 0.694 285 A CB 1.599 20.653 19.000 0.089 0.000 1.277 285 A HN 0.819 nan 8.150 nan 0.000 0.400 286 T N 2.658 117.263 114.554 0.086 0.000 2.791 286 T HA 0.567 4.913 4.350 -0.008 0.000 0.288 286 T C -0.645 174.051 174.700 -0.007 0.000 0.999 286 T CA -0.100 62.005 62.100 0.009 0.000 0.952 286 T CB 0.399 69.249 68.868 -0.030 0.000 0.938 286 T HN 0.420 nan 8.240 nan 0.000 0.444 287 L N 2.616 123.802 121.223 -0.063 0.000 2.334 287 L HA 0.815 5.151 4.340 -0.008 0.000 0.275 287 L C 0.668 177.466 176.870 -0.121 0.000 1.036 287 L CA -0.146 54.646 54.840 -0.079 0.000 0.807 287 L CB 1.993 43.992 42.059 -0.100 0.000 1.231 287 L HN 0.612 nan 8.230 nan 0.000 0.438 288 T N -0.736 113.746 114.554 -0.120 0.000 2.681 288 T HA 0.609 4.955 4.350 -0.008 0.000 0.296 288 T C -0.539 174.086 174.700 -0.125 0.000 1.157 288 T CA -0.099 61.910 62.100 -0.151 0.000 1.025 288 T CB 1.369 70.114 68.868 -0.205 0.000 1.441 288 T HN 0.756 nan 8.240 nan 0.000 0.504 289 T N -0.250 114.220 114.554 -0.138 0.000 2.881 289 T HA 0.455 4.800 4.350 -0.008 0.000 0.278 289 T C 1.186 175.834 174.700 -0.087 0.000 0.982 289 T CA -0.528 61.509 62.100 -0.106 0.000 0.989 289 T CB 1.073 69.872 68.868 -0.114 0.000 1.058 289 T HN 0.584 nan 8.240 nan 0.000 0.529 290 R N 0.283 120.748 120.500 -0.059 0.000 2.096 290 R HA -0.086 4.249 4.340 -0.008 0.000 0.235 290 R C 2.343 178.624 176.300 -0.032 0.000 1.127 290 R CA 1.790 57.867 56.100 -0.039 0.000 0.968 290 R CB -0.620 29.663 30.300 -0.027 0.000 0.861 290 R HN 0.879 nan 8.270 nan 0.000 0.440 291 E N -0.422 119.756 120.200 -0.036 0.000 2.077 291 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 291 E C 1.664 178.289 176.600 0.041 0.000 0.989 291 E CA 1.812 58.211 56.400 -0.001 0.000 0.800 291 E CB -0.246 29.449 29.700 -0.007 0.000 0.746 291 E HN 0.171 nan 8.360 nan 0.000 0.452 292 V N 0.811 120.685 119.914 -0.066 0.000 2.283 292 V HA -0.182 3.934 4.120 -0.008 0.000 0.243 292 V C 2.436 178.520 176.094 -0.017 0.000 1.039 292 V CA 1.834 64.078 62.300 -0.093 0.000 1.016 292 V CB -1.011 30.621 31.823 -0.318 0.000 0.650 292 V HN 0.483 nan 8.190 nan 0.000 0.449 293 A N -0.474 122.307 122.820 -0.064 0.000 1.902 293 A HA -0.240 4.076 4.320 -0.008 0.000 0.217 293 A C 2.168 179.753 177.584 0.001 0.000 1.181 293 A CA 1.955 53.965 52.037 -0.046 0.000 0.623 293 A CB -0.458 18.515 19.000 -0.045 0.000 0.818 293 A HN 0.635 nan 8.150 nan 0.000 0.443 294 E N -0.980 119.222 120.200 0.002 0.000 2.046 294 E HA -0.109 4.236 4.350 -0.008 0.000 0.190 294 E C 2.124 178.726 176.600 0.004 0.000 0.982 294 E CA 1.448 57.852 56.400 0.006 0.000 0.800 294 E CB -0.341 29.358 29.700 -0.001 0.000 0.756 294 E HN 0.569 nan 8.360 nan 0.000 0.449 295 T N 1.724 116.281 114.554 0.004 0.000 2.665 295 T HA -0.191 4.155 4.350 -0.008 0.000 0.268 295 T C 1.983 176.663 174.700 -0.034 0.000 1.035 295 T CA 1.136 63.210 62.100 -0.043 0.000 1.151 295 T CB -0.267 68.550 68.868 -0.086 0.000 0.862 295 T HN 0.105 nan 8.240 nan 0.000 0.438 296 I N 0.777 121.359 120.570 0.019 0.000 2.127 296 I HA -0.191 3.975 4.170 -0.008 0.000 0.241 296 I C 2.703 178.854 176.117 0.057 0.000 1.075 296 I CA 1.115 62.446 61.300 0.051 0.000 1.334 296 I CB -0.322 37.735 38.000 0.095 0.000 1.040 296 I HN 0.168 nan 8.210 nan 0.000 0.405 297 S N 0.635 116.369 115.700 0.056 0.000 2.419 297 S HA -0.108 4.358 4.470 -0.008 0.000 0.233 297 S C 1.490 176.105 174.600 0.026 0.000 1.016 297 S CA 1.007 59.239 58.200 0.054 0.000 0.974 297 S CB -0.289 62.942 63.200 0.052 0.000 0.786 297 S HN 0.426 nan 8.310 nan 0.000 0.492 298 N N 1.124 119.829 118.700 0.008 0.000 2.398 298 N HA 0.122 4.857 4.740 -0.008 0.000 0.188 298 N C 0.783 176.285 175.510 -0.013 0.000 1.122 298 N CA 0.130 53.176 53.050 -0.007 0.000 0.866 298 N CB -0.100 38.376 38.487 -0.018 0.000 0.970 298 N HN 0.352 nan 8.380 nan 0.000 0.462 299 G N 0.410 109.205 108.800 -0.009 0.000 2.535 299 G HA2 0.095 4.051 3.960 -0.008 0.000 0.282 299 G HA3 0.095 4.051 3.960 -0.008 0.000 0.282 299 G C 0.698 175.599 174.900 0.003 0.000 1.350 299 G CA -0.337 44.757 45.100 -0.010 0.000 1.039 299 G HN 0.090 nan 8.290 nan 0.000 0.509 300 E N -0.419 119.783 120.200 0.003 0.000 2.204 300 E HA -0.113 4.232 4.350 -0.008 0.000 0.195 300 E C 2.560 179.166 176.600 0.009 0.000 0.990 300 E CA 1.074 57.477 56.400 0.005 0.000 0.821 300 E CB -0.078 29.624 29.700 0.004 0.000 0.750 300 E HN 0.412 nan 8.360 nan 0.000 0.477 301 A N 0.485 123.315 122.820 0.016 0.000 2.067 301 A HA 0.148 4.464 4.320 -0.008 0.000 0.217 301 A C 2.051 179.648 177.584 0.021 0.000 1.156 301 A CA 0.979 53.026 52.037 0.017 0.000 0.683 301 A CB -0.559 18.454 19.000 0.021 0.000 0.808 301 A HN 0.356 nan 8.150 nan 0.000 0.455 302 G N -1.917 106.898 108.800 0.026 0.000 2.155 302 G HA2 -0.282 3.674 3.960 -0.008 0.000 0.257 302 G HA3 -0.282 3.674 3.960 -0.008 0.000 0.257 302 G C 0.502 175.429 174.900 0.046 0.000 0.983 302 G CA 0.779 45.896 45.100 0.028 0.000 0.676 302 G HN 2.171 nan 8.290 nan 0.000 0.528 303 C N -3.380 115.961 119.300 0.069 0.000 3.176 303 C HA 0.659 5.114 4.460 -0.008 0.000 0.343 303 C C -0.354 174.737 174.990 0.169 0.000 1.332 303 C CA -1.472 57.612 59.018 0.111 0.000 1.200 303 C CB 0.652 28.445 27.740 0.088 0.000 1.440 303 C HN 1.326 nan 8.230 nan 0.000 0.458 304 F N 2.959 122.949 119.950 0.066 0.000 2.445 304 F HA 0.623 5.147 4.527 -0.005 0.000 0.359 304 F C 0.613 176.468 175.800 0.091 0.000 1.101 304 F CA -1.126 56.909 58.000 0.058 0.000 1.177 304 F CB 0.910 39.939 39.000 0.049 0.000 1.110 304 F HN 0.600 nan 8.300 nan 0.000 0.522 305 M N 7.536 126.835 119.600 -0.502 0.000 3.436 305 M HA 0.138 4.613 4.480 -0.008 0.000 0.240 305 M C -1.043 174.935 176.300 -0.537 0.000 1.469 305 M CA 0.504 55.573 55.300 -0.385 0.000 1.622 305 M CB -1.632 30.842 32.600 -0.210 0.000 1.098 305 M HN 0.749 nan 8.290 nan 0.000 0.568 306 H N -1.025 117.705 119.070 -0.567 0.000 3.068 306 H HA 0.600 5.152 4.556 -0.006 0.000 0.342 306 H C -0.601 174.825 175.328 0.163 0.000 1.284 306 H CA -0.263 55.597 56.048 -0.312 0.000 1.181 306 H CB 1.866 31.221 29.762 -0.679 0.000 1.898 306 H HN 0.539 nan 8.280 nan 0.000 0.540 307 G N 3.820 112.827 108.800 0.344 0.000 3.163 307 G HA2 0.184 4.139 3.960 -0.008 0.000 0.266 307 G HA3 0.184 4.139 3.960 -0.008 0.000 0.266 307 G C -3.134 171.886 174.900 0.200 0.000 3.692 307 G CA -0.865 44.442 45.100 0.346 0.000 0.490 307 G HN 0.416 nan 8.290 nan 0.000 0.318 308 P HA 0.336 nan 4.420 nan 0.000 0.272 308 P C 1.386 178.752 177.300 0.110 0.000 1.223 308 P CA -0.208 62.999 63.100 0.178 0.000 0.784 308 P CB 0.968 32.819 31.700 0.251 0.000 0.923 309 T N 0.538 115.122 114.554 0.050 0.000 2.653 309 T HA -0.168 4.177 4.350 -0.008 0.000 0.268 309 T C 0.897 175.490 174.700 -0.179 0.000 1.035 309 T CA 1.690 63.728 62.100 -0.104 0.000 1.154 309 T CB -0.717 68.008 68.868 -0.239 0.000 0.862 309 T HN 0.371 nan 8.240 nan 0.000 0.441 310 F N 0.721 120.684 119.950 0.021 0.000 2.663 310 F HA 0.416 4.938 4.527 -0.008 0.000 0.299 310 F C 0.788 176.607 175.800 0.032 0.000 1.143 310 F CA -0.651 57.316 58.000 -0.055 0.000 1.387 310 F CB -0.576 38.285 39.000 -0.232 0.000 1.019 310 F HN 0.112 nan 8.300 nan 0.000 0.523 311 M N 0.447 120.129 119.600 0.136 0.000 2.261 311 M HA 0.181 4.657 4.480 -0.008 0.000 0.350 311 M C 1.349 177.494 176.300 -0.258 0.000 1.343 311 M CA 1.334 56.615 55.300 -0.031 0.000 1.003 311 M CB 0.181 32.766 32.600 -0.025 0.000 1.848 311 M HN 0.495 nan 8.290 nan 0.000 0.456 312 G N 3.417 111.949 108.800 -0.446 0.000 2.168 312 G HA2 -0.348 3.608 3.960 -0.008 0.000 0.257 312 G HA3 -0.348 3.608 3.960 -0.008 0.000 0.257 312 G C -0.006 174.813 174.900 -0.136 0.000 0.997 312 G CA 0.589 45.276 45.100 -0.688 0.000 0.708 312 G HN 1.020 nan 8.290 nan 0.000 0.520 313 N N 0.945 119.684 118.700 0.066 0.000 2.142 313 N HA 0.136 4.871 4.740 -0.008 0.000 0.282 313 N C -0.214 175.352 175.510 0.094 0.000 1.342 313 N CA -0.151 53.043 53.050 0.239 0.000 0.831 313 N CB 0.632 39.217 38.487 0.162 0.000 1.083 313 N HN 0.158 nan 8.380 nan 0.000 0.492 314 P HA -0.204 nan 4.420 nan 0.000 0.215 314 P C 1.479 178.752 177.300 -0.044 0.000 1.157 314 P CA 0.749 63.737 63.100 -0.186 0.000 0.874 314 P CB 0.094 31.563 31.700 -0.385 0.000 0.790 315 L N -0.280 120.939 121.223 -0.007 0.000 1.994 315 L HA -0.130 4.206 4.340 -0.008 0.000 0.208 315 L C 2.247 179.111 176.870 -0.010 0.000 1.071 315 L CA 2.325 57.161 54.840 -0.007 0.000 0.745 315 L CB -1.609 40.449 42.059 -0.000 0.000 0.892 315 L HN -0.104 nan 8.230 nan 0.000 0.431 316 A N -1.478 121.337 122.820 -0.008 0.000 1.933 316 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 316 A C 2.381 179.957 177.584 -0.015 0.000 1.175 316 A CA 1.727 53.753 52.037 -0.018 0.000 0.628 316 A CB -1.473 17.514 19.000 -0.022 0.000 0.814 316 A HN 0.650 nan 8.150 nan 0.000 0.444 317 C N -1.049 118.253 119.300 0.003 0.000 2.425 317 C HA 0.061 4.517 4.460 -0.008 0.000 0.277 317 C C 3.294 178.289 174.990 0.008 0.000 1.280 317 C CA 0.759 59.786 59.018 0.014 0.000 1.744 317 C CB -1.300 26.477 27.740 0.061 0.000 1.989 317 C HN 0.704 nan 8.230 nan 0.000 0.491 318 A N 0.414 123.237 122.820 0.005 0.000 1.930 318 A HA 0.116 4.432 4.320 -0.008 0.000 0.217 318 A C 2.347 179.919 177.584 -0.019 0.000 1.175 318 A CA 1.911 53.947 52.037 -0.001 0.000 0.627 318 A CB -0.778 18.220 19.000 -0.003 0.000 0.815 318 A HN 0.553 nan 8.150 nan 0.000 0.443 319 A N -0.032 122.772 122.820 -0.027 0.000 1.873 319 A HA 0.178 4.494 4.320 -0.008 0.000 0.215 319 A C 2.509 180.054 177.584 -0.065 0.000 1.186 319 A CA 2.025 54.036 52.037 -0.044 0.000 0.616 319 A CB -1.026 17.950 19.000 -0.040 0.000 0.823 319 A HN 1.022 nan 8.150 nan 0.000 0.442 320 A N 0.253 123.034 122.820 -0.065 0.000 1.902 320 A HA -0.203 4.113 4.320 -0.008 0.000 0.217 320 A C 1.941 179.476 177.584 -0.082 0.000 1.181 320 A CA 1.810 53.789 52.037 -0.097 0.000 0.623 320 A CB -0.662 18.288 19.000 -0.083 0.000 0.818 320 A HN 0.538 nan 8.150 nan 0.000 0.443 321 N N 0.536 119.210 118.700 -0.043 0.000 2.069 321 N HA -0.145 4.591 4.740 -0.008 0.000 0.191 321 N C 1.889 177.374 175.510 -0.042 0.000 1.031 321 N CA 1.724 54.759 53.050 -0.024 0.000 0.852 321 N CB -0.603 37.884 38.487 -0.001 0.000 1.018 321 N HN 0.477 nan 8.380 nan 0.000 0.423 322 A N 0.093 122.878 122.820 -0.058 0.000 1.930 322 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 322 A C 2.464 179.954 177.584 -0.156 0.000 1.175 322 A CA 1.872 53.858 52.037 -0.086 0.000 0.627 322 A CB -0.856 18.097 19.000 -0.078 0.000 0.815 322 A HN 0.332 nan 8.150 nan 0.000 0.443 323 S N -0.380 115.228 115.700 -0.153 0.000 2.368 323 S HA -0.094 4.371 4.470 -0.008 0.000 0.225 323 S C 1.925 176.477 174.600 -0.080 0.000 1.030 323 S CA 1.453 59.567 58.200 -0.144 0.000 0.999 323 S CB -0.478 62.687 63.200 -0.059 0.000 0.844 323 S HN 0.492 nan 8.310 nan 0.000 0.459 324 L N 0.975 122.147 121.223 -0.085 0.000 2.141 324 L HA -0.004 4.332 4.340 -0.008 0.000 0.209 324 L C 2.919 179.794 176.870 0.008 0.000 1.094 324 L CA 1.069 55.891 54.840 -0.030 0.000 0.763 324 L CB -0.672 41.384 42.059 -0.006 0.000 0.908 324 L HN 0.412 nan 8.230 nan 0.000 0.437 325 A N 0.241 123.048 122.820 -0.022 0.000 2.015 325 A HA -0.127 4.188 4.320 -0.008 0.000 0.219 325 A C 2.187 179.765 177.584 -0.009 0.000 1.163 325 A CA 1.248 53.282 52.037 -0.005 0.000 0.646 325 A CB -0.514 18.475 19.000 -0.017 0.000 0.806 325 A HN 0.366 nan 8.150 nan 0.000 0.448 326 I N -0.536 119.984 120.570 -0.084 0.000 2.286 326 I HA -0.200 3.965 4.170 -0.008 0.000 0.245 326 I C 2.219 178.395 176.117 0.098 0.000 1.104 326 I CA 0.877 62.123 61.300 -0.089 0.000 1.397 326 I CB -0.264 37.462 38.000 -0.456 0.000 1.072 326 I HN 0.259 nan 8.210 nan 0.000 0.417 327 L N 0.327 121.639 121.223 0.149 0.000 2.131 327 L HA -0.189 4.146 4.340 -0.008 0.000 0.210 327 L C 2.355 179.416 176.870 0.318 0.000 1.092 327 L CA 1.253 56.259 54.840 0.277 0.000 0.759 327 L CB -0.585 41.526 42.059 0.087 0.000 0.903 327 L HN 0.266 nan 8.230 nan 0.000 0.435 328 E N -0.054 120.258 120.200 0.187 0.000 2.219 328 E HA -0.236 4.109 4.350 -0.008 0.000 0.198 328 E C 2.260 178.953 176.600 0.155 0.000 0.998 328 E CA 1.448 57.946 56.400 0.163 0.000 0.818 328 E CB -0.031 29.730 29.700 0.102 0.000 0.741 328 E HN 0.538 nan 8.360 nan 0.000 0.477 329 S N -0.811 114.979 115.700 0.150 0.000 2.419 329 S HA -0.075 4.390 4.470 -0.008 0.000 0.233 329 S C 1.831 176.481 174.600 0.082 0.000 1.016 329 S CA 1.009 59.272 58.200 0.105 0.000 0.974 329 S CB -0.114 63.145 63.200 0.098 0.000 0.786 329 S HN 0.420 nan 8.310 nan 0.000 0.492 330 G N 1.013 109.896 108.800 0.138 0.000 2.179 330 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.260 330 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.260 330 G C 0.416 175.135 174.900 -0.302 0.000 0.977 330 G CA 0.494 45.534 45.100 -0.100 0.000 0.641 330 G HN 0.535 nan 8.290 nan 0.000 0.533 331 D N 0.128 120.492 120.400 -0.060 0.000 2.218 331 D HA -0.080 4.555 4.640 -0.008 0.000 0.204 331 D C 2.302 178.563 176.300 -0.065 0.000 0.976 331 D CA 1.341 55.312 54.000 -0.049 0.000 0.853 331 D CB -0.459 40.383 40.800 0.070 0.000 0.939 331 D HN 0.858 nan 8.370 nan 0.000 0.481 332 W N 1.578 122.904 121.300 0.043 0.000 2.350 332 W HA -0.198 4.439 4.660 -0.039 0.000 0.289 332 W C 1.403 177.837 176.519 -0.142 0.000 1.215 332 W CA 0.551 57.880 57.345 -0.028 0.000 1.236 332 W CB -0.982 28.502 29.460 0.039 0.000 1.130 332 W HN 0.077 nan 8.180 nan 0.000 0.541 333 Q N 0.892 119.972 119.800 -1.200 0.000 2.030 333 Q HA -0.297 4.039 4.340 -0.008 0.000 0.204 333 Q C 2.328 178.063 176.000 -0.443 0.000 0.986 333 Q CA 2.357 57.485 55.803 -1.125 0.000 0.843 333 Q CB -0.582 27.471 28.738 -1.141 0.000 0.904 333 Q HN 0.211 nan 8.270 nan 0.000 0.420 334 Q N 0.673 120.282 119.800 -0.319 0.000 2.230 334 Q HA -0.113 4.223 4.340 -0.008 0.000 0.202 334 Q C 1.784 177.724 176.000 -0.100 0.000 0.963 334 Q CA 1.332 57.033 55.803 -0.169 0.000 0.866 334 Q CB 0.173 28.834 28.738 -0.128 0.000 0.931 334 Q HN 0.349 nan 8.270 nan 0.000 0.452 335 Q N -1.175 118.577 119.800 -0.081 0.000 2.084 335 Q HA -0.110 4.225 4.340 -0.008 0.000 0.202 335 Q C 1.955 177.936 176.000 -0.031 0.000 0.978 335 Q CA 1.678 57.474 55.803 -0.012 0.000 0.844 335 Q CB 0.094 28.873 28.738 0.068 0.000 0.898 335 Q HN 0.253 nan 8.270 nan 0.000 0.426 336 V N 0.570 120.428 119.914 -0.092 0.000 2.453 336 V HA -0.207 3.908 4.120 -0.008 0.000 0.247 336 V C 2.182 178.256 176.094 -0.032 0.000 1.048 336 V CA 1.570 63.816 62.300 -0.090 0.000 1.049 336 V CB -0.806 30.938 31.823 -0.132 0.000 0.672 336 V HN 0.377 nan 8.190 nan 0.000 0.457 337 A N 0.084 122.874 122.820 -0.049 0.000 1.908 337 A HA -0.261 4.054 4.320 -0.008 0.000 0.218 337 A C 1.981 179.555 177.584 -0.017 0.000 1.181 337 A CA 2.139 54.156 52.037 -0.033 0.000 0.627 337 A CB -0.603 18.361 19.000 -0.060 0.000 0.818 337 A HN 0.533 nan 8.150 nan 0.000 0.445 338 D N -0.143 120.245 120.400 -0.019 0.000 2.144 338 D HA -0.075 4.560 4.640 -0.008 0.000 0.200 338 D C 1.845 178.151 176.300 0.009 0.000 0.978 338 D CA 0.962 54.959 54.000 -0.004 0.000 0.833 338 D CB -0.324 40.474 40.800 -0.003 0.000 0.961 338 D HN 0.525 nan 8.370 nan 0.000 0.470 339 I N 0.961 121.541 120.570 0.016 0.000 2.226 339 I HA -0.228 3.937 4.170 -0.008 0.000 0.245 339 I C 2.467 178.601 176.117 0.028 0.000 1.100 339 I CA 1.028 62.346 61.300 0.030 0.000 1.374 339 I CB -0.139 37.891 38.000 0.050 0.000 1.057 339 I HN 0.001 nan 8.210 nan 0.000 0.413 340 E N 0.794 121.008 120.200 0.025 0.000 2.085 340 E HA -0.208 4.138 4.350 -0.008 0.000 0.194 340 E C 2.293 178.906 176.600 0.022 0.000 0.994 340 E CA 1.584 58.000 56.400 0.027 0.000 0.801 340 E CB 0.146 29.863 29.700 0.027 0.000 0.743 340 E HN 0.271 nan 8.360 nan 0.000 0.453 341 V N 1.003 120.926 119.914 0.015 0.000 2.295 341 V HA -0.284 3.832 4.120 -0.008 0.000 0.246 341 V C 2.593 178.696 176.094 0.016 0.000 1.049 341 V CA 2.274 64.582 62.300 0.013 0.000 1.024 341 V CB -0.662 31.165 31.823 0.008 0.000 0.648 341 V HN 0.383 nan 8.190 nan 0.000 0.447 342 Q N -0.504 119.306 119.800 0.017 0.000 2.084 342 Q HA -0.186 4.150 4.340 -0.008 0.000 0.202 342 Q C 2.252 178.264 176.000 0.020 0.000 0.978 342 Q CA 1.699 57.513 55.803 0.017 0.000 0.844 342 Q CB -0.138 28.610 28.738 0.018 0.000 0.898 342 Q HN 0.612 nan 8.270 nan 0.000 0.426 343 L N -0.063 121.173 121.223 0.022 0.000 2.017 343 L HA -0.207 4.128 4.340 -0.008 0.000 0.208 343 L C 2.710 179.596 176.870 0.026 0.000 1.073 343 L CA 1.326 56.181 54.840 0.025 0.000 0.745 343 L CB -0.400 41.676 42.059 0.029 0.000 0.894 343 L HN 0.206 nan 8.230 nan 0.000 0.432 344 R N -0.148 120.367 120.500 0.025 0.000 2.083 344 R HA -0.185 4.150 4.340 -0.008 0.000 0.237 344 R C 2.225 178.539 176.300 0.023 0.000 1.137 344 R CA 1.563 57.678 56.100 0.024 0.000 0.951 344 R CB -0.314 29.999 30.300 0.022 0.000 0.851 344 R HN 0.444 nan 8.270 nan 0.000 0.434 345 E N 0.545 120.757 120.200 0.021 0.000 2.051 345 E HA -0.209 4.137 4.350 -0.008 0.000 0.192 345 E C 2.000 178.614 176.600 0.022 0.000 0.991 345 E CA 1.238 57.650 56.400 0.020 0.000 0.799 345 E CB 0.099 29.809 29.700 0.017 0.000 0.748 345 E HN 0.412 nan 8.360 nan 0.000 0.449 346 Q N -0.322 119.492 119.800 0.023 0.000 2.398 346 Q HA 0.063 4.399 4.340 -0.008 0.000 0.204 346 Q C 1.863 177.882 176.000 0.032 0.000 0.932 346 Q CA 0.283 56.102 55.803 0.026 0.000 0.916 346 Q CB 0.428 29.180 28.738 0.023 0.000 1.024 346 Q HN 0.264 nan 8.270 nan 0.000 0.504 347 L N -0.352 120.890 121.223 0.032 0.000 2.554 347 L HA 0.181 4.516 4.340 -0.008 0.000 0.225 347 L C 2.188 179.081 176.870 0.038 0.000 1.104 347 L CA 0.047 54.910 54.840 0.039 0.000 0.866 347 L CB -0.192 41.891 42.059 0.041 0.000 1.047 347 L HN 0.146 nan 8.230 nan 0.000 0.468 348 A N 1.524 124.363 122.820 0.032 0.000 1.917 348 A HA -0.151 4.164 4.320 -0.008 0.000 0.219 348 A C -0.173 177.428 177.584 0.029 0.000 1.182 348 A CA 1.738 53.792 52.037 0.029 0.000 0.633 348 A CB -1.682 17.333 19.000 0.024 0.000 0.819 348 A HN 0.268 nan 8.150 nan 0.000 0.448 349 P HA -0.070 nan 4.420 nan 0.000 0.221 349 P C 1.456 178.776 177.300 0.033 0.000 1.145 349 P CA 1.498 64.616 63.100 0.030 0.000 0.795 349 P CB -0.109 31.611 31.700 0.033 0.000 0.775 350 A N 0.017 122.862 122.820 0.041 0.000 2.125 350 A HA -0.171 4.144 4.320 -0.008 0.000 0.219 350 A C 2.096 179.699 177.584 0.032 0.000 1.156 350 A CA 1.033 53.097 52.037 0.045 0.000 0.671 350 A CB -0.941 18.095 19.000 0.060 0.000 0.794 350 A HN 0.116 nan 8.150 nan 0.000 0.459 351 R N -0.189 120.327 120.500 0.028 0.000 2.328 351 R HA -0.059 4.276 4.340 -0.008 0.000 0.207 351 R C 0.095 176.402 176.300 0.012 0.000 1.056 351 R CA 1.055 57.167 56.100 0.020 0.000 1.016 351 R CB -0.054 30.258 30.300 0.021 0.000 0.872 351 R HN 0.461 nan 8.270 nan 0.000 0.471 352 D N -0.143 120.265 120.400 0.013 0.000 2.369 352 D HA 0.103 4.738 4.640 -0.008 0.000 0.211 352 D C 0.063 176.363 176.300 -0.000 0.000 1.077 352 D CA 0.121 54.125 54.000 0.006 0.000 0.842 352 D CB 0.557 41.362 40.800 0.009 0.000 0.947 352 D HN 0.100 nan 8.370 nan 0.000 0.509 353 A N 1.100 123.920 122.820 0.000 0.000 2.327 353 A HA 0.272 4.587 4.320 -0.008 0.000 0.283 353 A C 1.305 178.867 177.584 -0.037 0.000 1.127 353 A CA -0.477 51.553 52.037 -0.012 0.000 0.810 353 A CB 0.683 19.685 19.000 0.004 0.000 1.066 353 A HN 0.071 nan 8.150 nan 0.000 0.492 354 E N 2.033 122.197 120.200 -0.059 0.000 2.150 354 E HA -0.161 4.184 4.350 -0.008 0.000 0.193 354 E C 0.692 177.213 176.600 -0.131 0.000 0.985 354 E CA 0.979 57.329 56.400 -0.084 0.000 0.814 354 E CB -0.274 29.370 29.700 -0.092 0.000 0.752 354 E HN 0.597 nan 8.360 nan 0.000 0.466 355 M N 1.379 120.864 119.600 -0.192 0.000 2.563 355 M HA 0.171 4.646 4.480 -0.008 0.000 0.231 355 M C 0.048 176.214 176.300 -0.224 0.000 1.136 355 M CA 0.097 55.186 55.300 -0.352 0.000 1.026 355 M CB 0.241 32.413 32.600 -0.713 0.000 1.597 355 M HN -0.098 nan 8.290 nan 0.000 0.495 356 V N 0.419 120.276 119.914 -0.095 0.000 2.472 356 V HA 0.497 4.613 4.120 -0.008 0.000 0.290 356 V C 1.094 177.180 176.094 -0.015 0.000 1.037 356 V CA -0.198 62.084 62.300 -0.029 0.000 0.908 356 V CB 1.402 33.229 31.823 0.006 0.000 0.985 356 V HN 0.360 nan 8.190 nan 0.000 0.454 357 A N 3.212 126.034 122.820 0.004 0.000 2.035 357 A HA 0.355 4.671 4.320 -0.008 0.000 0.208 357 A C 0.492 178.086 177.584 0.016 0.000 1.206 357 A CA 0.734 52.775 52.037 0.007 0.000 0.773 357 A CB 0.128 19.134 19.000 0.009 0.000 0.878 357 A HN 0.802 nan 8.150 nan 0.000 0.469 358 D N -2.640 117.777 120.400 0.028 0.000 2.685 358 D HA 0.446 5.081 4.640 -0.008 0.000 0.236 358 D C -1.801 174.525 176.300 0.043 0.000 1.233 358 D CA -0.139 53.881 54.000 0.033 0.000 0.760 358 D CB 1.821 42.641 40.800 0.033 0.000 1.410 358 D HN -0.009 nan 8.370 nan 0.000 0.439 359 V N 2.873 122.812 119.914 0.041 0.000 2.588 359 V HA 0.754 4.869 4.120 -0.008 0.000 0.304 359 V C -0.569 175.551 176.094 0.043 0.000 1.042 359 V CA -0.698 61.630 62.300 0.047 0.000 0.877 359 V CB 1.767 33.616 31.823 0.043 0.000 0.996 359 V HN 0.652 nan 8.190 nan 0.000 0.425 360 R N 3.100 123.628 120.500 0.047 0.000 2.626 360 R HA 0.907 5.242 4.340 -0.008 0.000 0.274 360 R C -2.214 174.112 176.300 0.043 0.000 1.031 360 R CA -0.766 55.359 56.100 0.042 0.000 0.898 360 R CB 2.188 32.512 30.300 0.041 0.000 1.222 360 R HN 0.338 nan 8.270 nan 0.000 0.455 361 V N 2.890 122.826 119.914 0.036 0.000 2.789 361 V HA 0.601 4.717 4.120 -0.008 0.000 0.311 361 V C -1.295 174.817 176.094 0.030 0.000 1.073 361 V CA -0.884 61.439 62.300 0.038 0.000 0.921 361 V CB 1.999 33.843 31.823 0.035 0.000 1.009 361 V HN 0.714 nan 8.190 nan 0.000 0.426 362 L N 4.002 125.248 121.223 0.039 0.000 2.580 362 L HA 0.830 5.165 4.340 -0.008 0.000 0.266 362 L C 0.326 177.236 176.870 0.067 0.000 0.955 362 L CA 1.301 56.160 54.840 0.032 0.000 0.886 362 L CB 1.350 43.408 42.059 -0.001 0.000 1.263 362 L HN 1.103 nan 8.230 nan 0.000 0.406 363 G N 3.885 112.726 108.800 0.070 0.000 2.611 363 G HA2 -0.185 3.771 3.960 -0.008 0.000 0.301 363 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.301 363 G C 0.532 175.480 174.900 0.079 0.000 1.233 363 G CA 0.386 45.537 45.100 0.085 0.000 0.993 363 G HN 1.833 nan 8.290 nan 0.000 0.553 364 A N 0.024 122.908 122.820 0.105 0.000 2.929 364 A HA 0.660 4.976 4.320 -0.008 0.000 0.279 364 A C 0.414 178.070 177.584 0.120 0.000 1.418 364 A CA 0.263 52.372 52.037 0.121 0.000 1.035 364 A CB -0.602 18.511 19.000 0.187 0.000 1.047 364 A HN 0.768 nan 8.150 nan 0.000 0.609 365 I N -0.086 120.543 120.570 0.098 0.000 2.478 365 I HA 0.530 4.696 4.170 -0.008 0.000 0.287 365 I C 0.267 176.422 176.117 0.062 0.000 1.042 365 I CA -0.595 60.749 61.300 0.073 0.000 1.067 365 I CB 2.338 40.404 38.000 0.110 0.000 1.233 365 I HN 0.224 nan 8.210 nan 0.000 0.431 366 G N 5.487 114.322 108.800 0.057 0.000 2.609 366 G HA2 0.668 4.624 3.960 -0.008 0.000 0.308 366 G HA3 0.668 4.624 3.960 -0.008 0.000 0.308 366 G C -1.258 173.696 174.900 0.089 0.000 1.369 366 G CA -0.436 44.699 45.100 0.058 0.000 0.958 366 G HN 0.312 nan 8.290 nan 0.000 0.499 367 V N 2.345 122.312 119.914 0.088 0.000 2.531 367 V HA 0.476 4.592 4.120 -0.008 0.000 0.301 367 V C -0.377 175.777 176.094 0.100 0.000 1.034 367 V CA -0.782 61.587 62.300 0.115 0.000 0.865 367 V CB 1.930 33.802 31.823 0.081 0.000 0.995 367 V HN 0.540 nan 8.190 nan 0.000 0.424 368 V N 4.090 124.078 119.914 0.123 0.000 2.304 368 V HA 0.347 4.462 4.120 -0.008 0.000 0.278 368 V C 0.152 176.326 176.094 0.133 0.000 1.018 368 V CA -0.474 61.895 62.300 0.115 0.000 0.814 368 V CB 1.307 33.204 31.823 0.122 0.000 1.021 368 V HN 0.960 nan 8.190 nan 0.000 0.440 369 E N 3.532 123.794 120.200 0.102 0.000 2.289 369 E HA 0.423 4.768 4.350 -0.008 0.000 0.278 369 E C 0.167 176.822 176.600 0.090 0.000 1.032 369 E CA -0.343 56.117 56.400 0.100 0.000 0.854 369 E CB 1.120 30.861 29.700 0.069 0.000 1.046 369 E HN 0.793 nan 8.360 nan 0.000 0.409 370 T N 0.444 115.067 114.554 0.115 0.000 2.936 370 T HA 0.204 4.549 4.350 -0.008 0.000 0.282 370 T C 1.218 175.941 174.700 0.038 0.000 1.003 370 T CA -0.120 62.022 62.100 0.070 0.000 1.005 370 T CB 1.491 70.459 68.868 0.167 0.000 1.097 370 T HN 0.517 nan 8.240 nan 0.000 0.532 371 T N -1.988 112.564 114.554 -0.003 0.000 3.014 371 T HA 0.117 4.462 4.350 -0.008 0.000 0.263 371 T C 0.263 174.962 174.700 -0.001 0.000 1.078 371 T CA 0.638 62.756 62.100 0.029 0.000 1.135 371 T CB -0.498 68.430 68.868 0.100 0.000 0.895 371 T HN 0.774 nan 8.240 nan 0.000 0.480 372 H N 0.886 119.909 119.070 -0.078 0.000 2.797 372 H HA 0.581 5.132 4.556 -0.008 0.000 0.372 372 H C -2.914 172.519 175.328 0.174 0.000 1.168 372 H CA -2.381 53.680 56.048 0.022 0.000 1.163 372 H CB 1.234 31.002 29.762 0.010 0.000 1.778 372 H HN -0.012 nan 8.280 nan 0.000 0.551 373 P HA 0.013 nan 4.420 nan 0.000 0.269 373 P C -0.347 177.106 177.300 0.254 0.000 1.209 373 P CA -0.411 62.800 63.100 0.184 0.000 0.776 373 P CB 0.488 32.224 31.700 0.060 0.000 0.876 374 V N -0.193 119.784 119.914 0.104 0.000 2.881 374 V HA 0.299 4.414 4.120 -0.008 0.000 0.303 374 V C 0.524 176.539 176.094 -0.131 0.000 1.070 374 V CA -0.623 61.589 62.300 -0.147 0.000 1.074 374 V CB 0.481 32.184 31.823 -0.201 0.000 1.012 374 V HN 0.456 nan 8.190 nan 0.000 0.482 375 N N 4.251 122.831 118.700 -0.200 0.000 2.482 375 N HA 0.175 4.910 4.740 -0.008 0.000 0.242 375 N C 0.800 176.245 175.510 -0.109 0.000 1.100 375 N CA -0.334 52.655 53.050 -0.102 0.000 0.946 375 N CB 0.911 39.360 38.487 -0.063 0.000 1.227 375 N HN 0.781 nan 8.380 nan 0.000 0.508 376 M N 2.088 121.643 119.600 -0.074 0.000 2.082 376 M HA -0.172 4.303 4.480 -0.008 0.000 0.258 376 M C 1.830 178.113 176.300 -0.028 0.000 1.069 376 M CA 1.466 56.737 55.300 -0.048 0.000 1.102 376 M CB -1.427 31.169 32.600 -0.007 0.000 1.336 376 M HN 0.631 nan 8.290 nan 0.000 0.404 377 A N -0.085 122.734 122.820 -0.003 0.000 1.873 377 A HA 0.030 4.346 4.320 -0.008 0.000 0.215 377 A C 2.411 180.002 177.584 0.012 0.000 1.186 377 A CA 2.171 54.225 52.037 0.028 0.000 0.616 377 A CB -0.933 18.084 19.000 0.028 0.000 0.823 377 A HN 0.495 nan 8.150 nan 0.000 0.442 378 A N -0.828 121.989 122.820 -0.005 0.000 1.898 378 A HA 0.050 4.365 4.320 -0.008 0.000 0.216 378 A C 2.112 179.570 177.584 -0.210 0.000 1.181 378 A CA 1.637 53.686 52.037 0.019 0.000 0.620 378 A CB -0.550 18.545 19.000 0.159 0.000 0.819 378 A HN 0.590 nan 8.150 nan 0.000 0.442 379 L N -0.628 120.390 121.223 -0.343 0.000 2.093 379 L HA -0.111 4.224 4.340 -0.008 0.000 0.208 379 L C 2.417 178.936 176.870 -0.586 0.000 1.085 379 L CA 2.429 56.827 54.840 -0.736 0.000 0.755 379 L CB -0.717 40.977 42.059 -0.609 0.000 0.904 379 L HN 0.447 nan 8.230 nan 0.000 0.435 380 Q N 0.077 119.720 119.800 -0.262 0.000 2.084 380 Q HA -0.264 4.071 4.340 -0.008 0.000 0.202 380 Q C 2.355 178.245 176.000 -0.184 0.000 0.978 380 Q CA 2.107 57.811 55.803 -0.166 0.000 0.844 380 Q CB -0.242 28.487 28.738 -0.015 0.000 0.898 380 Q HN 0.507 nan 8.270 nan 0.000 0.426 381 K N -1.093 119.259 120.400 -0.080 0.000 2.057 381 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 381 K C 1.937 178.451 176.600 -0.143 0.000 1.050 381 K CA 1.177 57.452 56.287 -0.021 0.000 0.935 381 K CB -0.373 32.187 32.500 0.100 0.000 0.715 381 K HN 0.274 nan 8.250 nan 0.000 0.439 382 F N 0.904 120.586 119.950 -0.446 0.000 2.095 382 F HA -0.217 4.305 4.527 -0.008 0.000 0.298 382 F C 1.547 177.120 175.800 -0.378 0.000 1.104 382 F CA 1.620 59.291 58.000 -0.549 0.000 1.232 382 F CB -0.573 37.681 39.000 -1.244 0.000 0.987 382 F HN -0.003 nan 8.300 nan 0.000 0.475 383 F N -0.345 119.299 119.950 -0.510 0.000 2.102 383 F HA -0.244 4.279 4.527 -0.006 0.000 0.298 383 F C 2.415 177.940 175.800 -0.457 0.000 1.105 383 F CA 1.166 58.839 58.000 -0.546 0.000 1.239 383 F CB -0.830 37.918 39.000 -0.420 0.000 0.991 383 F HN -0.199 nan 8.300 nan 0.000 0.474 384 V N 0.195 119.987 119.914 -0.204 0.000 2.332 384 V HA -0.316 3.799 4.120 -0.008 0.000 0.248 384 V C 1.944 177.931 176.094 -0.179 0.000 1.055 384 V CA 2.094 64.270 62.300 -0.206 0.000 1.038 384 V CB -0.609 30.988 31.823 -0.377 0.000 0.651 384 V HN 0.351 nan 8.190 nan 0.000 0.450 385 E N -0.535 119.538 120.200 -0.213 0.000 2.268 385 E HA -0.183 4.163 4.350 -0.008 0.000 0.195 385 E C 2.044 178.511 176.600 -0.222 0.000 0.995 385 E CA 0.680 56.974 56.400 -0.176 0.000 0.836 385 E CB -0.061 29.556 29.700 -0.138 0.000 0.763 385 E HN 0.553 nan 8.360 nan 0.000 0.491 386 Q N -0.620 118.971 119.800 -0.347 0.000 2.403 386 Q HA 0.065 4.400 4.340 -0.008 0.000 0.203 386 Q C 0.955 176.856 176.000 -0.166 0.000 0.932 386 Q CA 0.702 56.328 55.803 -0.295 0.000 0.945 386 Q CB 1.008 29.480 28.738 -0.444 0.000 1.045 386 Q HN 0.384 nan 8.270 nan 0.000 0.511 387 G N 0.927 109.644 108.800 -0.138 0.000 2.160 387 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.244 387 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.244 387 G C 0.151 175.002 174.900 -0.080 0.000 1.022 387 G CA 0.438 45.483 45.100 -0.091 0.000 0.741 387 G HN 0.367 nan 8.290 nan 0.000 0.508 388 V N -4.222 115.635 119.914 -0.095 0.000 2.962 388 V HA 0.860 4.975 4.120 -0.008 0.000 0.313 388 V C -0.116 175.941 176.094 -0.063 0.000 1.099 388 V CA -1.645 60.596 62.300 -0.099 0.000 0.971 388 V CB 2.204 33.919 31.823 -0.179 0.000 1.028 388 V HN 0.662 nan 8.190 nan 0.000 0.430 389 W N 5.564 126.709 121.300 -0.260 0.000 2.299 389 W HA 0.719 5.374 4.660 -0.009 0.000 0.319 389 W C -1.846 174.457 176.519 -0.359 0.000 1.008 389 W CA -0.766 56.409 57.345 -0.282 0.000 1.384 389 W CB 1.280 30.589 29.460 -0.251 0.000 1.220 389 W HN 0.619 nan 8.180 nan 0.000 0.402 390 I N 5.973 125.932 120.570 -1.019 0.000 2.436 390 I HA 0.262 4.428 4.170 -0.008 0.000 0.289 390 I C -0.229 175.253 176.117 -1.058 0.000 1.010 390 I CA -0.909 59.746 61.300 -1.075 0.000 1.098 390 I CB 2.316 39.420 38.000 -1.494 0.000 1.266 390 I HN 0.188 nan 8.210 nan 0.000 0.434 391 R N 8.598 128.593 120.500 -0.843 0.000 2.312 391 R HA 0.475 4.810 4.340 -0.008 0.000 0.310 391 R C -2.651 173.516 176.300 -0.222 0.000 1.064 391 R CA -1.763 54.017 56.100 -0.534 0.000 0.983 391 R CB 0.744 30.813 30.300 -0.385 0.000 1.139 391 R HN 0.239 nan 8.270 nan 0.000 0.536 392 P HA 0.343 nan 4.420 nan 0.000 0.279 392 P C -1.221 176.268 177.300 0.316 0.000 1.276 392 P CA -0.380 62.792 63.100 0.120 0.000 0.801 392 P CB 0.901 32.678 31.700 0.128 0.000 1.127 393 F N -1.576 118.473 119.950 0.164 0.000 2.654 393 F HA 0.431 4.954 4.527 -0.007 0.000 0.314 393 F C 0.587 176.448 175.800 0.103 0.000 1.116 393 F CA 0.838 58.915 58.000 0.129 0.000 1.017 393 F CB 1.214 40.296 39.000 0.138 0.000 1.285 393 F HN 0.760 nan 8.300 nan 0.000 0.448 394 G N 5.092 113.603 108.800 -0.482 0.000 2.629 394 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.313 394 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.313 394 G C 0.275 175.182 174.900 0.013 0.000 1.217 394 G CA 0.705 45.657 45.100 -0.247 0.000 0.994 394 G HN 0.775 nan 8.290 nan 0.000 0.549 395 K N 0.401 120.859 120.400 0.096 0.000 2.681 395 K HA 0.494 4.810 4.320 -0.008 0.000 0.211 395 K C -0.179 176.529 176.600 0.181 0.000 1.075 395 K CA -0.109 56.269 56.287 0.150 0.000 1.141 395 K CB 0.206 32.771 32.500 0.108 0.000 0.896 395 K HN 0.305 nan 8.250 nan 0.000 0.470 396 L N 1.482 122.835 121.223 0.217 0.000 2.356 396 L HA 0.538 4.873 4.340 -0.008 0.000 0.277 396 L C -0.527 176.537 176.870 0.323 0.000 0.996 396 L CA -0.799 54.192 54.840 0.253 0.000 0.822 396 L CB 1.829 44.023 42.059 0.226 0.000 1.256 396 L HN 0.013 nan 8.230 nan 0.000 0.413 397 I N 4.208 124.947 120.570 0.283 0.000 2.411 397 I HA 0.367 4.532 4.170 -0.008 0.000 0.284 397 I C -0.955 175.276 176.117 0.189 0.000 1.012 397 I CA -0.608 60.817 61.300 0.208 0.000 1.119 397 I CB 0.976 39.107 38.000 0.218 0.000 1.261 397 I HN 0.503 nan 8.210 nan 0.000 0.448 398 Y N 5.361 125.642 120.300 -0.031 0.000 2.581 398 Y HA 0.873 5.418 4.550 -0.008 0.000 0.345 398 Y C -1.748 174.070 175.900 -0.136 0.000 1.036 398 Y CA -1.387 56.673 58.100 -0.067 0.000 1.042 398 Y CB 1.476 39.901 38.460 -0.059 0.000 1.289 398 Y HN 0.237 nan 8.280 nan 0.000 0.471 399 L N 3.957 125.139 121.223 -0.068 0.000 2.408 399 L HA 0.607 4.942 4.340 -0.008 0.000 0.268 399 L C -0.712 176.114 176.870 -0.073 0.000 0.986 399 L CA -1.196 53.544 54.840 -0.166 0.000 0.820 399 L CB 2.262 44.248 42.059 -0.121 0.000 1.303 399 L HN 0.895 nan 8.230 nan 0.000 0.411 400 M N 1.812 121.337 119.600 -0.124 0.000 2.151 400 M HA 0.388 4.863 4.480 -0.008 0.000 0.229 400 M C -2.977 173.297 176.300 -0.044 0.000 1.029 400 M CA -1.399 53.847 55.300 -0.091 0.000 0.765 400 M CB 1.164 33.601 32.600 -0.272 0.000 1.969 400 M HN 0.102 nan 8.290 nan 0.000 0.352 401 P HA 0.474 nan 4.420 nan 0.000 0.276 401 P C -2.739 174.595 177.300 0.057 0.000 1.252 401 P CA -1.161 61.951 63.100 0.020 0.000 0.802 401 P CB -0.092 31.625 31.700 0.028 0.000 1.035 402 P HA -0.001 nan 4.420 nan 0.000 0.267 402 P C 0.734 178.117 177.300 0.139 0.000 1.200 402 P CA 0.338 63.415 63.100 -0.040 0.000 0.772 402 P CB -0.133 31.539 31.700 -0.047 0.000 0.855 403 Y N 1.942 122.260 120.300 0.031 0.000 2.333 403 Y HA -0.105 4.443 4.550 -0.002 0.000 0.290 403 Y C 1.857 177.811 175.900 0.089 0.000 1.144 403 Y CA 0.800 58.948 58.100 0.079 0.000 1.228 403 Y CB -1.402 37.130 38.460 0.121 0.000 0.985 403 Y HN 0.329 nan 8.280 nan 0.000 0.542 404 I N -2.336 118.372 120.570 0.231 0.000 3.735 404 I HA 0.147 4.312 4.170 -0.008 0.000 0.310 404 I C 0.823 177.010 176.117 0.117 0.000 1.270 404 I CA -0.055 61.347 61.300 0.169 0.000 1.207 404 I CB -0.270 37.829 38.000 0.164 0.000 1.013 404 I HN -0.087 nan 8.210 nan 0.000 0.452 405 I N 2.633 123.269 120.570 0.111 0.000 2.775 405 I HA 0.013 4.178 4.170 -0.008 0.000 0.290 405 I C 0.077 176.231 176.117 0.063 0.000 1.203 405 I CA 0.028 61.375 61.300 0.077 0.000 1.433 405 I CB 0.588 38.628 38.000 0.068 0.000 1.354 405 I HN 0.194 nan 8.210 nan 0.000 0.579 406 L N 9.250 130.501 121.223 0.046 0.000 2.417 406 L HA 0.176 4.511 4.340 -0.008 0.000 0.268 406 L C -1.489 175.397 176.870 0.028 0.000 1.158 406 L CA -1.310 53.551 54.840 0.035 0.000 0.819 406 L CB 0.183 42.258 42.059 0.026 0.000 1.112 406 L HN 0.518 nan 8.230 nan 0.000 0.458 407 P HA -0.251 nan 4.420 nan 0.000 0.216 407 P C 1.268 178.576 177.300 0.013 0.000 1.154 407 P CA 1.363 64.475 63.100 0.019 0.000 0.865 407 P CB 0.070 31.780 31.700 0.016 0.000 0.789 408 Q N -0.498 119.309 119.800 0.011 0.000 2.119 408 Q HA -0.202 4.134 4.340 -0.008 0.000 0.201 408 Q C 2.102 178.104 176.000 0.003 0.000 0.972 408 Q CA 1.239 57.047 55.803 0.007 0.000 0.847 408 Q CB -0.957 27.784 28.738 0.006 0.000 0.903 408 Q HN 0.316 nan 8.270 nan 0.000 0.433 409 Q N 0.677 120.480 119.800 0.005 0.000 2.079 409 Q HA -0.031 4.304 4.340 -0.008 0.000 0.200 409 Q C 2.235 178.231 176.000 -0.007 0.000 0.974 409 Q CA 1.206 57.008 55.803 -0.001 0.000 0.840 409 Q CB -0.072 28.671 28.738 0.009 0.000 0.898 409 Q HN 0.418 nan 8.270 nan 0.000 0.430 410 L N 0.621 121.845 121.223 0.002 0.000 2.083 410 L HA -0.252 4.083 4.340 -0.008 0.000 0.209 410 L C 2.279 179.144 176.870 -0.007 0.000 1.083 410 L CA 1.354 56.193 54.840 -0.003 0.000 0.752 410 L CB -0.131 41.934 42.059 0.011 0.000 0.899 410 L HN 0.384 nan 8.230 nan 0.000 0.433 411 Q N -0.681 119.119 119.800 0.000 0.000 2.079 411 Q HA -0.221 4.114 4.340 -0.008 0.000 0.200 411 Q C 2.244 178.244 176.000 -0.000 0.000 0.974 411 Q CA 1.417 57.222 55.803 0.004 0.000 0.840 411 Q CB 0.012 28.755 28.738 0.008 0.000 0.898 411 Q HN 0.471 nan 8.270 nan 0.000 0.430 412 R N 0.151 120.645 120.500 -0.010 0.000 2.096 412 R HA -0.121 4.214 4.340 -0.008 0.000 0.235 412 R C 2.285 178.565 176.300 -0.032 0.000 1.127 412 R CA 1.042 57.132 56.100 -0.018 0.000 0.968 412 R CB -0.283 30.000 30.300 -0.028 0.000 0.861 412 R HN 0.233 nan 8.270 nan 0.000 0.440 413 L N 0.019 121.210 121.223 -0.053 0.000 1.994 413 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 413 L C 2.776 179.611 176.870 -0.060 0.000 1.071 413 L CA 1.885 56.666 54.840 -0.098 0.000 0.745 413 L CB -1.043 40.947 42.059 -0.115 0.000 0.892 413 L HN 0.368 nan 8.230 nan 0.000 0.431 414 T N -2.299 112.241 114.554 -0.023 0.000 2.788 414 T HA -0.120 4.226 4.350 -0.008 0.000 0.268 414 T C 1.948 176.676 174.700 0.047 0.000 1.044 414 T CA 0.933 63.038 62.100 0.010 0.000 1.139 414 T CB -0.437 68.440 68.868 0.015 0.000 0.867 414 T HN 0.307 nan 8.240 nan 0.000 0.454 415 A N 2.014 124.862 122.820 0.047 0.000 1.902 415 A HA 0.298 4.614 4.320 -0.008 0.000 0.217 415 A C 2.844 180.510 177.584 0.136 0.000 1.181 415 A CA 1.953 54.035 52.037 0.076 0.000 0.623 415 A CB -1.427 17.607 19.000 0.056 0.000 0.818 415 A HN 0.763 nan 8.150 nan 0.000 0.443 416 A N -0.606 122.297 122.820 0.139 0.000 1.902 416 A HA 0.013 4.328 4.320 -0.008 0.000 0.217 416 A C 2.235 180.094 177.584 0.458 0.000 1.181 416 A CA 1.761 53.971 52.037 0.288 0.000 0.623 416 A CB -0.925 18.189 19.000 0.191 0.000 0.818 416 A HN 0.384 nan 8.150 nan 0.000 0.443 417 V N 1.038 121.119 119.914 0.279 0.000 2.295 417 V HA -0.276 3.840 4.120 -0.008 0.000 0.246 417 V C 2.361 178.599 176.094 0.241 0.000 1.049 417 V CA 2.126 64.595 62.300 0.281 0.000 1.024 417 V CB -0.941 30.951 31.823 0.115 0.000 0.648 417 V HN 0.564 nan 8.190 nan 0.000 0.447 418 N N 0.056 118.860 118.700 0.174 0.000 2.104 418 N HA -0.199 4.536 4.740 -0.008 0.000 0.190 418 N C 2.049 177.647 175.510 0.146 0.000 1.024 418 N CA 1.609 54.741 53.050 0.136 0.000 0.853 418 N CB -0.366 38.181 38.487 0.100 0.000 1.008 418 N HN 0.429 nan 8.380 nan 0.000 0.424 419 R N 0.852 121.465 120.500 0.188 0.000 2.096 419 R HA -0.021 4.315 4.340 -0.008 0.000 0.235 419 R C 1.986 178.340 176.300 0.089 0.000 1.127 419 R CA 1.290 57.494 56.100 0.175 0.000 0.968 419 R CB -0.137 30.348 30.300 0.309 0.000 0.861 419 R HN 0.158 nan 8.270 nan 0.000 0.440 420 A N 0.315 123.207 122.820 0.119 0.000 2.015 420 A HA -0.083 4.232 4.320 -0.008 0.000 0.219 420 A C 1.875 179.583 177.584 0.206 0.000 1.163 420 A CA 1.455 53.490 52.037 -0.004 0.000 0.646 420 A CB -0.161 18.821 19.000 -0.031 0.000 0.806 420 A HN 0.327 nan 8.150 nan 0.000 0.448 421 V N -3.763 116.278 119.914 0.211 0.000 3.542 421 V HA 0.081 4.197 4.120 -0.008 0.000 0.296 421 V C 1.498 177.635 176.094 0.072 0.000 1.364 421 V CA 0.382 62.812 62.300 0.216 0.000 1.118 421 V CB -0.202 31.722 31.823 0.167 0.000 0.972 421 V HN 0.325 nan 8.190 nan 0.000 0.430 422 Q N 2.716 122.547 119.800 0.052 0.000 2.119 422 Q HA 0.016 4.352 4.340 -0.008 0.000 0.201 422 Q C 0.634 176.607 176.000 -0.045 0.000 0.972 422 Q CA 1.929 57.730 55.803 -0.002 0.000 0.847 422 Q CB -0.060 28.677 28.738 -0.003 0.000 0.903 422 Q HN 1.061 nan 8.270 nan 0.000 0.433 423 D N -2.742 117.625 120.400 -0.054 0.000 2.752 423 D HA 0.071 4.707 4.640 -0.008 0.000 0.313 423 D C -0.112 176.142 176.300 -0.078 0.000 1.225 423 D CA -0.536 53.404 54.000 -0.099 0.000 0.976 423 D CB 0.001 40.732 40.800 -0.115 0.000 1.443 423 D HN -0.114 nan 8.370 nan 0.000 0.515 424 E N -0.751 119.379 120.200 -0.118 0.000 2.516 424 E HA -0.024 4.321 4.350 -0.008 0.000 0.199 424 E C 0.997 177.583 176.600 -0.023 0.000 1.069 424 E CA 0.622 56.984 56.400 -0.063 0.000 0.876 424 E CB -0.506 29.105 29.700 -0.147 0.000 0.843 424 E HN 0.421 nan 8.360 nan 0.000 0.530 425 T N 1.311 115.733 114.554 -0.220 0.000 2.624 425 T HA -0.209 4.137 4.350 -0.008 0.000 0.268 425 T C 1.009 175.400 174.700 -0.516 0.000 1.041 425 T CA 1.383 63.179 62.100 -0.507 0.000 1.159 425 T CB -0.338 67.955 68.868 -0.957 0.000 0.863 425 T HN 0.285 nan 8.240 nan 0.000 0.434 426 F N 0.089 119.923 119.950 -0.193 0.000 2.663 426 F HA 0.388 4.910 4.527 -0.007 0.000 0.299 426 F C -0.065 175.302 175.800 -0.722 0.000 1.143 426 F CA -0.856 56.868 58.000 -0.460 0.000 1.387 426 F CB -0.100 38.517 39.000 -0.640 0.000 1.019 426 F HN 0.039 nan 8.300 nan 0.000 0.523 427 F N -1.493 118.444 119.950 -0.023 0.000 2.538 427 F HA 0.602 5.124 4.527 -0.008 0.000 0.325 427 F C 0.610 176.399 175.800 -0.019 0.000 1.066 427 F CA -1.220 56.767 58.000 -0.021 0.000 0.946 427 F CB 1.062 40.019 39.000 -0.071 0.000 1.199 427 F HN -0.118 nan 8.300 nan 0.000 0.473 428 C N 0.000 119.433 119.300 0.221 0.000 2.653 428 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 428 C CA 0.000 59.099 59.018 0.135 0.000 1.963 428 C CB 0.000 27.816 27.740 0.127 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568