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 2prk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.165 177.584 -0.699 0.000 1.274 1 A CA 0.000 51.658 52.037 -0.632 0.000 0.836 1 A CB 0.000 18.423 19.000 -0.962 0.000 0.831 2 A N 0.381 122.930 122.820 -0.452 0.000 2.459 2 A HA 0.743 5.077 4.320 0.024 0.000 0.296 2 A C -0.892 176.587 177.584 -0.175 0.000 1.039 2 A CA -0.152 51.683 52.037 -0.338 0.000 0.698 2 A CB 1.486 20.352 19.000 -0.224 0.000 1.261 2 A HN 1.131 nan 8.150 nan 0.000 0.405 3 Q N 1.784 121.529 119.800 -0.091 0.000 2.372 3 Q HA 0.482 4.837 4.340 0.024 0.000 0.259 3 Q C -0.517 175.447 176.000 -0.058 0.000 0.993 3 Q CA -0.211 55.596 55.803 0.008 0.000 0.854 3 Q CB 1.186 30.013 28.738 0.148 0.000 1.231 3 Q HN 0.716 nan 8.270 nan 0.000 0.462 4 T N 3.213 117.732 114.554 -0.059 0.000 2.904 4 T HA 0.164 4.529 4.350 0.024 0.000 0.290 4 T C 0.105 174.790 174.700 -0.024 0.000 1.018 4 T CA 0.133 62.201 62.100 -0.054 0.000 1.075 4 T CB 0.164 69.007 68.868 -0.042 0.000 0.986 4 T HN 0.981 nan 8.240 nan 0.000 0.523 5 N N 0.567 119.262 118.700 -0.008 0.000 2.716 5 N HA -0.197 4.558 4.740 0.024 0.000 0.250 5 N C -0.140 175.378 175.510 0.014 0.000 1.033 5 N CA -0.046 53.011 53.050 0.012 0.000 0.727 5 N CB -0.745 37.749 38.487 0.012 0.000 0.950 5 N HN 0.708 nan 8.380 nan 0.000 0.541 6 A N 0.749 123.578 122.820 0.015 0.000 2.366 6 A HA 0.453 4.788 4.320 0.024 0.000 0.249 6 A C -1.701 175.903 177.584 0.033 0.000 1.084 6 A CA -0.842 51.200 52.037 0.008 0.000 0.794 6 A CB 0.176 19.192 19.000 0.028 0.000 1.034 6 A HN 0.022 nan 8.150 nan 0.000 0.491 7 P HA -0.101 nan 4.420 nan 0.000 0.265 7 P C 1.083 178.394 177.300 0.018 0.000 1.187 7 P CA -0.053 63.069 63.100 0.036 0.000 0.766 7 P CB 0.215 31.913 31.700 -0.003 0.000 0.820 8 W N 3.004 124.303 121.300 -0.003 0.000 2.325 8 W HA -0.151 4.520 4.660 0.018 0.000 0.299 8 W C 1.265 177.764 176.519 -0.033 0.000 1.215 8 W CA 1.499 58.828 57.345 -0.027 0.000 1.244 8 W CB -2.033 27.393 29.460 -0.057 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 2.024 110.258 108.800 -0.943 0.000 2.408 9 G HA2 -0.172 3.802 3.960 0.024 0.000 0.217 9 G HA3 -0.172 3.802 3.960 0.024 0.000 0.217 9 G C 1.848 176.512 174.900 -0.394 0.000 1.150 9 G CA 1.301 45.796 45.100 -1.008 0.000 0.776 9 G HN 0.287 nan 8.290 nan 0.000 0.542 10 L N 0.655 121.681 121.223 -0.327 0.000 2.017 10 L HA -0.063 4.291 4.340 0.024 0.000 0.208 10 L C 3.411 180.124 176.870 -0.262 0.000 1.073 10 L CA 1.096 55.609 54.840 -0.544 0.000 0.745 10 L CB -0.625 40.957 42.059 -0.795 0.000 0.894 10 L HN 0.300 nan 8.230 nan 0.000 0.432 11 A N 0.319 123.111 122.820 -0.047 0.000 1.940 11 A HA -0.269 4.066 4.320 0.024 0.000 0.219 11 A C 2.371 180.064 177.584 0.180 0.000 1.176 11 A CA 1.990 54.107 52.037 0.134 0.000 0.631 11 A CB -0.510 18.577 19.000 0.146 0.000 0.814 11 A HN 0.287 nan 8.150 nan 0.000 0.446 12 R N 0.113 120.690 120.500 0.129 0.000 2.081 12 R HA 0.047 4.402 4.340 0.024 0.000 0.235 12 R C 1.721 178.121 176.300 0.166 0.000 1.131 12 R CA 1.544 57.744 56.100 0.165 0.000 0.960 12 R CB -0.612 29.810 30.300 0.203 0.000 0.856 12 R HN 0.532 nan 8.270 nan 0.000 0.436 13 I N 0.524 121.162 120.570 0.114 0.000 2.916 13 I HA -0.144 4.041 4.170 0.024 0.000 0.267 13 I C 0.866 177.203 176.117 0.367 0.000 1.263 13 I CA 1.451 62.867 61.300 0.194 0.000 1.471 13 I CB -0.168 37.863 38.000 0.052 0.000 1.089 13 I HN 0.292 nan 8.210 nan 0.000 0.468 14 S N -2.143 113.805 115.700 0.413 0.000 2.602 14 S HA 0.198 4.683 4.470 0.024 0.000 0.240 14 S C 0.372 175.313 174.600 0.569 0.000 0.992 14 S CA -0.563 57.937 58.200 0.499 0.000 0.971 14 S CB 0.401 63.921 63.200 0.533 0.000 0.855 14 S HN 0.159 nan 8.310 nan 0.000 0.481 15 S N -0.535 115.451 115.700 0.476 0.000 2.599 15 S HA 0.564 5.049 4.470 0.024 0.000 0.287 15 S C 0.466 175.054 174.600 -0.019 0.000 1.105 15 S CA -0.325 58.043 58.200 0.281 0.000 0.899 15 S CB 1.800 65.133 63.200 0.222 0.000 1.100 15 S HN 0.153 nan 8.310 nan 0.000 0.482 16 T N 1.741 116.234 114.554 -0.103 0.000 3.067 16 T HA 0.310 4.674 4.350 0.024 0.000 0.257 16 T C 0.141 174.765 174.700 -0.126 0.000 1.105 16 T CA 0.571 62.512 62.100 -0.264 0.000 1.104 16 T CB -0.007 68.757 68.868 -0.173 0.000 0.925 16 T HN 0.396 nan 8.240 nan 0.000 0.498 17 S N 1.470 117.149 115.700 -0.034 0.000 2.542 17 S HA 0.569 5.054 4.470 0.024 0.000 0.293 17 S C -2.599 172.020 174.600 0.031 0.000 1.089 17 S CA -1.258 56.941 58.200 -0.002 0.000 0.961 17 S CB 2.080 65.293 63.200 0.021 0.000 1.062 17 S HN 0.101 nan 8.310 nan 0.000 0.483 18 P HA 0.290 nan 4.420 nan 0.000 0.273 18 P C 0.702 178.016 177.300 0.024 0.000 1.250 18 P CA 0.333 63.444 63.100 0.020 0.000 0.793 18 P CB 0.175 31.864 31.700 -0.019 0.000 1.011 19 G N -1.072 107.730 108.800 0.003 0.000 2.162 19 G HA2 -0.211 3.764 3.960 0.024 0.000 0.260 19 G HA3 -0.211 3.764 3.960 0.024 0.000 0.260 19 G C 0.361 175.293 174.900 0.053 0.000 0.976 19 G CA 0.601 45.707 45.100 0.009 0.000 0.655 19 G HN 0.950 nan 8.290 nan 0.000 0.533 20 T N -1.955 112.654 114.554 0.091 0.000 2.874 20 T HA 0.679 5.044 4.350 0.024 0.000 0.281 20 T C 1.256 176.024 174.700 0.114 0.000 0.994 20 T CA 0.711 62.880 62.100 0.116 0.000 1.015 20 T CB 1.778 70.747 68.868 0.168 0.000 1.028 20 T HN 1.140 nan 8.240 nan 0.000 0.523 21 S N -1.195 114.561 115.700 0.094 0.000 2.733 21 S HA 0.263 4.747 4.470 0.024 0.000 0.247 21 S C 0.253 174.870 174.600 0.028 0.000 1.043 21 S CA -0.579 57.663 58.200 0.071 0.000 1.066 21 S CB 0.011 63.244 63.200 0.055 0.000 1.045 21 S HN 0.755 nan 8.310 nan 0.000 0.586 22 T N 2.875 117.418 114.554 -0.018 0.000 2.794 22 T HA 0.426 4.791 4.350 0.024 0.000 0.280 22 T C -1.569 173.012 174.700 -0.199 0.000 0.987 22 T CA -0.282 61.697 62.100 -0.201 0.000 0.993 22 T CB 0.907 69.484 68.868 -0.486 0.000 0.939 22 T HN 0.308 nan 8.240 nan 0.000 0.449 23 Y N 4.205 124.337 120.300 -0.281 0.000 2.404 23 Y HA 0.458 5.021 4.550 0.022 0.000 0.344 23 Y C -1.437 174.373 175.900 -0.150 0.000 0.970 23 Y CA -2.084 55.938 58.100 -0.130 0.000 1.180 23 Y CB -0.084 38.337 38.460 -0.066 0.000 1.138 23 Y HN 0.554 nan 8.280 nan 0.000 0.510 24 Y N 7.368 127.596 120.300 -0.120 0.000 2.330 24 Y HA 0.492 5.058 4.550 0.027 0.000 0.336 24 Y C -0.752 174.634 175.900 -0.856 0.000 1.036 24 Y CA -0.656 57.191 58.100 -0.421 0.000 1.125 24 Y CB 0.901 39.312 38.460 -0.083 0.000 1.194 24 Y HN 0.565 nan 8.280 nan 0.000 0.469 25 Y N -1.059 118.507 120.300 -1.223 0.000 2.624 25 Y HA 0.454 5.017 4.550 0.021 0.000 0.334 25 Y C -1.586 173.809 175.900 -0.842 0.000 1.155 25 Y CA -1.908 55.521 58.100 -1.118 0.000 1.046 25 Y CB 0.936 38.765 38.460 -1.052 0.000 1.316 25 Y HN 0.534 nan 8.280 nan 0.000 0.457 26 D N 1.760 122.142 120.400 -0.031 0.000 2.389 26 D HA 0.108 4.763 4.640 0.024 0.000 0.247 26 D C 0.669 177.069 176.300 0.166 0.000 1.128 26 D CA -0.075 54.043 54.000 0.197 0.000 0.884 26 D CB 1.124 42.123 40.800 0.332 0.000 1.194 26 D HN 0.591 nan 8.370 nan 0.000 0.441 27 E N 1.767 121.983 120.200 0.027 0.000 2.409 27 E HA -0.135 4.229 4.350 0.024 0.000 0.198 27 E C 1.877 178.549 176.600 0.120 0.000 1.024 27 E CA 0.408 56.842 56.400 0.056 0.000 0.861 27 E CB -0.607 29.085 29.700 -0.012 0.000 0.788 27 E HN 0.531 nan 8.360 nan 0.000 0.521 28 S N 1.511 117.272 115.700 0.102 0.000 2.383 28 S HA -0.060 4.425 4.470 0.024 0.000 0.229 28 S C 1.650 176.310 174.600 0.100 0.000 1.030 28 S CA 0.967 59.203 58.200 0.059 0.000 1.002 28 S CB -0.510 62.684 63.200 -0.010 0.000 0.829 28 S HN 0.433 nan 8.310 nan 0.000 0.467 29 A N 0.643 123.593 122.820 0.217 0.000 2.748 29 A HA 0.095 4.429 4.320 0.024 0.000 0.297 29 A C 1.649 179.336 177.584 0.171 0.000 1.508 29 A CA 1.140 53.341 52.037 0.274 0.000 0.799 29 A CB -2.298 16.828 19.000 0.210 0.000 1.011 29 A HN 2.319 nan 8.150 nan 0.000 0.500 30 G N -2.054 106.820 108.800 0.124 0.000 2.159 30 G HA2 -0.219 3.756 3.960 0.024 0.000 0.256 30 G HA3 -0.219 3.756 3.960 0.024 0.000 0.256 30 G C 0.079 174.990 174.900 0.020 0.000 0.977 30 G CA 1.176 46.316 45.100 0.066 0.000 0.652 30 G HN 2.289 nan 8.290 nan 0.000 0.531 31 Q N -0.859 118.951 119.800 0.017 0.000 2.330 31 Q HA 0.437 4.792 4.340 0.024 0.000 0.279 31 Q C 1.330 177.325 176.000 -0.008 0.000 1.024 31 Q CA 0.423 56.226 55.803 0.000 0.000 0.900 31 Q CB 1.141 29.882 28.738 0.005 0.000 1.221 31 Q HN 1.625 nan 8.270 nan 0.000 0.396 32 G N 1.750 110.543 108.800 -0.012 0.000 2.234 32 G HA2 -0.323 3.652 3.960 0.024 0.000 0.235 32 G HA3 -0.323 3.652 3.960 0.024 0.000 0.235 32 G C 0.195 175.094 174.900 -0.001 0.000 0.997 32 G CA 0.103 45.200 45.100 -0.006 0.000 0.623 32 G HN 1.154 nan 8.290 nan 0.000 0.514 33 S N -0.815 114.881 115.700 -0.007 0.000 2.687 33 S HA 0.748 5.232 4.470 0.024 0.000 0.283 33 S C 0.027 174.613 174.600 -0.024 0.000 1.170 33 S CA -0.048 58.154 58.200 0.004 0.000 1.008 33 S CB 2.356 65.562 63.200 0.010 0.000 1.026 33 S HN 1.008 nan 8.310 nan 0.000 0.541 34 c N 1.454 120.059 118.600 0.008 0.000 2.547 34 c HA 0.771 5.356 4.570 0.024 0.000 0.313 34 c C -0.581 173.511 174.090 0.003 0.000 1.191 34 c CA -0.676 55.620 56.329 -0.055 0.000 1.474 34 c CB 0.989 43.566 42.510 0.112 0.000 2.081 34 c HN 0.766 nan 8.230 nan 0.000 0.476 35 V N 2.626 122.471 119.914 -0.114 0.000 2.444 35 V HA 0.352 4.487 4.120 0.024 0.000 0.294 35 V C -1.098 175.003 176.094 0.012 0.000 1.022 35 V CA -0.547 61.763 62.300 0.016 0.000 0.850 35 V CB 1.095 32.909 31.823 -0.015 0.000 0.992 35 V HN 0.816 nan 8.190 nan 0.000 0.426 36 Y N 3.185 123.563 120.300 0.131 0.000 2.365 36 Y HA 0.441 5.006 4.550 0.024 0.000 0.340 36 Y C 0.341 176.298 175.900 0.095 0.000 1.016 36 Y CA -0.409 57.794 58.100 0.171 0.000 1.196 36 Y CB 1.549 40.121 38.460 0.187 0.000 1.167 36 Y HN 0.396 nan 8.280 nan 0.000 0.509 37 V N 6.534 126.561 119.914 0.189 0.000 2.318 37 V HA 0.254 4.389 4.120 0.024 0.000 0.271 37 V C -0.012 176.172 176.094 0.151 0.000 1.030 37 V CA -0.707 61.663 62.300 0.118 0.000 0.844 37 V CB 0.425 32.264 31.823 0.027 0.000 1.015 37 V HN 0.586 nan 8.190 nan 0.000 0.460 38 I N 5.276 125.939 120.570 0.156 0.000 2.287 38 I HA 0.478 4.663 4.170 0.024 0.000 0.290 38 I C 0.239 176.434 176.117 0.131 0.000 1.069 38 I CA 0.478 61.871 61.300 0.154 0.000 1.237 38 I CB 0.505 38.590 38.000 0.142 0.000 1.418 38 I HN 0.669 nan 8.210 nan 0.000 0.481 39 D N 2.436 122.912 120.400 0.127 0.000 4.359 39 D HA 0.039 4.693 4.640 0.024 0.000 0.344 39 D C 0.851 177.206 176.300 0.091 0.000 1.642 39 D CA 0.153 54.229 54.000 0.127 0.000 0.981 39 D CB 0.941 41.832 40.800 0.152 0.000 1.479 39 D HN 0.368 nan 8.370 nan 0.000 0.647 40 T N -0.895 113.699 114.554 0.068 0.000 3.129 40 T HA 0.500 4.864 4.350 0.024 0.000 0.251 40 T C 1.002 175.698 174.700 -0.007 0.000 1.117 40 T CA 1.153 63.252 62.100 -0.002 0.000 1.034 40 T CB 0.125 68.970 68.868 -0.039 0.000 0.968 40 T HN 0.848 nan 8.240 nan 0.000 0.526 41 G N 0.695 109.505 108.800 0.016 0.000 2.434 41 G HA2 0.159 4.133 3.960 0.024 0.000 0.671 41 G HA3 0.159 4.133 3.960 0.024 0.000 0.671 41 G C -1.398 173.483 174.900 -0.032 0.000 1.280 41 G CA -0.688 44.411 45.100 -0.001 0.000 0.975 41 G HN 0.545 nan 8.290 nan 0.000 0.510 42 I N -0.040 120.500 120.570 -0.051 0.000 2.569 42 I HA 0.362 4.547 4.170 0.024 0.000 0.290 42 I C 0.081 176.175 176.117 -0.039 0.000 1.088 42 I CA -0.640 60.608 61.300 -0.087 0.000 1.047 42 I CB 2.307 40.173 38.000 -0.224 0.000 1.237 42 I HN 0.680 nan 8.210 nan 0.000 0.421 43 E N 4.949 125.176 120.200 0.045 0.000 1.865 43 E HA 0.266 4.631 4.350 0.024 0.000 0.269 43 E C 0.884 177.597 176.600 0.188 0.000 1.177 43 E CA -0.094 56.373 56.400 0.111 0.000 0.932 43 E CB 0.906 30.696 29.700 0.150 0.000 1.066 43 E HN 0.808 nan 8.360 nan 0.000 0.405 44 A N 3.123 125.980 122.820 0.063 0.000 2.067 44 A HA -0.149 4.185 4.320 0.024 0.000 0.219 44 A C 2.032 179.719 177.584 0.172 0.000 1.158 44 A CA 1.411 53.473 52.037 0.041 0.000 0.661 44 A CB -0.219 18.765 19.000 -0.026 0.000 0.801 44 A HN 0.621 nan 8.150 nan 0.000 0.452 45 S N -1.320 114.476 115.700 0.160 0.000 2.603 45 S HA -0.009 4.476 4.470 0.024 0.000 0.220 45 S C 0.580 175.285 174.600 0.175 0.000 0.967 45 S CA -0.044 58.237 58.200 0.135 0.000 0.920 45 S CB -0.775 62.468 63.200 0.071 0.000 0.773 45 S HN 0.684 nan 8.310 nan 0.000 0.529 46 H N 3.429 122.607 119.070 0.181 0.000 3.004 46 H HA 0.154 4.724 4.556 0.023 0.000 0.316 46 H C -1.481 173.861 175.328 0.022 0.000 1.014 46 H CA -1.214 54.882 56.048 0.079 0.000 1.454 46 H CB 0.839 30.613 29.762 0.021 0.000 1.472 46 H HN 0.046 nan 8.280 nan 0.000 0.571 47 P HA -0.219 nan 4.420 nan 0.000 0.217 47 P C 0.993 178.353 177.300 0.100 0.000 1.148 47 P CA 1.165 64.324 63.100 0.099 0.000 0.828 47 P CB 0.318 32.034 31.700 0.027 0.000 0.783 48 E N -1.704 118.573 120.200 0.127 0.000 2.338 48 E HA -0.092 4.273 4.350 0.024 0.000 0.197 48 E C 1.454 177.872 176.600 -0.304 0.000 1.007 48 E CA 0.774 57.059 56.400 -0.193 0.000 0.849 48 E CB -0.399 29.048 29.700 -0.422 0.000 0.774 48 E HN 0.358 nan 8.360 nan 0.000 0.506 49 F N 0.518 120.484 119.950 0.027 0.000 2.619 49 F HA 0.089 4.632 4.527 0.027 0.000 0.293 49 F C 0.881 176.670 175.800 -0.018 0.000 1.119 49 F CA 0.223 58.211 58.000 -0.020 0.000 1.445 49 F CB 0.030 39.017 39.000 -0.022 0.000 1.119 49 F HN -0.080 nan 8.300 nan 0.000 0.573 50 E N -0.445 119.841 120.200 0.143 0.000 2.586 50 E HA -0.249 4.115 4.350 0.024 0.000 0.259 50 E C 1.366 178.009 176.600 0.072 0.000 1.107 50 E CA 0.276 56.723 56.400 0.079 0.000 0.754 50 E CB -1.838 27.888 29.700 0.043 0.000 1.335 50 E HN 0.582 nan 8.360 nan 0.000 0.411 51 G N -0.097 108.759 108.800 0.094 0.000 2.148 51 G HA2 -0.413 3.562 3.960 0.024 0.000 0.254 51 G HA3 -0.413 3.562 3.960 0.024 0.000 0.254 51 G C 0.669 175.580 174.900 0.020 0.000 0.981 51 G CA 0.642 45.774 45.100 0.054 0.000 0.670 51 G HN 0.396 nan 8.290 nan 0.000 0.528 52 R N 0.035 120.547 120.500 0.020 0.000 2.310 52 R HA 0.503 4.858 4.340 0.024 0.000 0.202 52 R C 1.253 177.456 176.300 -0.161 0.000 0.933 52 R CA 0.728 56.793 56.100 -0.058 0.000 1.054 52 R CB 0.388 30.663 30.300 -0.043 0.000 0.985 52 R HN 0.563 nan 8.270 nan 0.000 0.489 53 A N 1.636 124.358 122.820 -0.164 0.000 2.325 53 A HA 0.474 4.808 4.320 0.024 0.000 0.333 53 A C -0.736 176.745 177.584 -0.172 0.000 1.155 53 A CA -0.625 51.224 52.037 -0.313 0.000 0.814 53 A CB 0.940 19.559 19.000 -0.635 0.000 1.206 53 A HN 0.189 nan 8.150 nan 0.000 0.482 54 Q N 1.465 121.185 119.800 -0.134 0.000 2.353 54 Q HA 0.575 4.930 4.340 0.024 0.000 0.275 54 Q C -1.353 174.666 176.000 0.031 0.000 1.029 54 Q CA -1.055 54.743 55.803 -0.008 0.000 0.848 54 Q CB 1.263 30.048 28.738 0.079 0.000 1.390 54 Q HN 0.521 nan 8.270 nan 0.000 0.401 55 M N 1.973 121.583 119.600 0.017 0.000 2.217 55 M HA 0.174 4.668 4.480 0.024 0.000 0.354 55 M C 0.131 176.458 176.300 0.046 0.000 1.225 55 M CA -0.161 55.153 55.300 0.023 0.000 1.137 55 M CB 1.325 33.923 32.600 -0.003 0.000 1.576 55 M HN 0.800 nan 8.290 nan 0.000 0.461 56 V N 2.018 121.966 119.914 0.057 0.000 3.562 56 V HA 0.158 4.292 4.120 0.024 0.000 0.270 56 V C -0.150 175.921 176.094 -0.040 0.000 1.418 56 V CA 0.530 62.868 62.300 0.065 0.000 1.033 56 V CB 0.603 32.501 31.823 0.125 0.000 0.820 56 V HN 0.882 nan 8.190 nan 0.000 0.441 57 K N 0.548 120.852 120.400 -0.159 0.000 2.569 57 K HA 0.520 4.854 4.320 0.024 0.000 0.259 57 K C -0.920 175.462 176.600 -0.364 0.000 0.932 57 K CA -0.021 55.995 56.287 -0.453 0.000 0.833 57 K CB 1.832 33.719 32.500 -1.022 0.000 1.340 57 K HN 0.149 nan 8.250 nan 0.000 0.429 58 T N 1.883 116.191 114.554 -0.411 0.000 2.932 58 T HA 0.420 4.785 4.350 0.024 0.000 0.289 58 T C -0.145 174.198 174.700 -0.594 0.000 1.039 58 T CA -0.444 61.486 62.100 -0.284 0.000 1.024 58 T CB 0.940 69.743 68.868 -0.109 0.000 1.090 58 T HN 0.494 nan 8.240 nan 0.000 0.496 59 Y N -1.217 118.983 120.300 -0.167 0.000 2.500 59 Y HA 0.412 4.976 4.550 0.024 0.000 0.246 59 Y C -0.239 175.185 175.900 -0.794 0.000 1.146 59 Y CA -0.680 57.160 58.100 -0.434 0.000 1.230 59 Y CB 0.269 38.448 38.460 -0.468 0.000 1.214 59 Y HN 0.594 nan 8.280 nan 0.000 0.526 60 Y N -3.109 117.113 120.300 -0.131 0.000 2.805 60 Y HA 0.232 4.797 4.550 0.025 0.000 0.321 60 Y C 0.663 176.389 175.900 -0.290 0.000 1.203 60 Y CA -1.604 56.327 58.100 -0.282 0.000 1.165 60 Y CB 0.130 38.508 38.460 -0.137 0.000 1.371 60 Y HN -0.151 nan 8.280 nan 0.000 0.564 61 Y N -0.884 119.509 120.300 0.154 0.000 2.352 61 Y HA -0.024 4.541 4.550 0.024 0.000 0.292 61 Y C 1.327 177.251 175.900 0.040 0.000 1.136 61 Y CA 1.068 59.206 58.100 0.063 0.000 1.227 61 Y CB -0.135 38.359 38.460 0.056 0.000 0.991 61 Y HN 0.269 nan 8.280 nan 0.000 0.545 62 S N -1.019 114.797 115.700 0.194 0.000 2.634 62 S HA 0.386 4.871 4.470 0.024 0.000 0.296 62 S C 0.814 175.453 174.600 0.065 0.000 1.104 62 S CA -0.254 58.011 58.200 0.107 0.000 0.920 62 S CB 1.281 64.539 63.200 0.097 0.000 1.111 62 S HN 0.160 nan 8.310 nan 0.000 0.493 63 S N 1.662 117.380 115.700 0.030 0.000 2.556 63 S HA 0.175 4.660 4.470 0.024 0.000 0.216 63 S C 0.587 175.193 174.600 0.011 0.000 0.970 63 S CA -0.558 57.647 58.200 0.009 0.000 0.912 63 S CB -0.317 62.875 63.200 -0.013 0.000 0.790 63 S HN 0.776 nan 8.310 nan 0.000 0.504 64 R N 0.908 121.417 120.500 0.015 0.000 2.490 64 R HA 0.415 4.770 4.340 0.024 0.000 0.278 64 R C -1.047 175.244 176.300 -0.015 0.000 1.069 64 R CA -0.571 55.530 56.100 0.001 0.000 1.080 64 R CB 0.133 30.435 30.300 0.004 0.000 1.030 64 R HN -0.018 nan 8.270 nan 0.000 0.491 65 D N 1.976 122.356 120.400 -0.033 0.000 2.359 65 D HA 0.118 4.773 4.640 0.024 0.000 0.250 65 D C 0.646 176.896 176.300 -0.084 0.000 1.264 65 D CA 0.019 53.978 54.000 -0.068 0.000 0.911 65 D CB 0.942 41.688 40.800 -0.089 0.000 1.056 65 D HN 0.756 nan 8.370 nan 0.000 0.499 66 G N 3.644 112.397 108.800 -0.077 0.000 3.042 66 G HA2 -0.144 3.831 3.960 0.024 0.000 0.212 66 G HA3 -0.144 3.831 3.960 0.024 0.000 0.212 66 G C 1.135 175.986 174.900 -0.081 0.000 1.166 66 G CA -0.232 44.830 45.100 -0.063 0.000 0.767 66 G HN 0.507 nan 8.290 nan 0.000 0.546 67 N N -0.050 118.571 118.700 -0.132 0.000 2.607 67 N HA 0.166 4.921 4.740 0.024 0.000 0.207 67 N C 1.722 177.028 175.510 -0.341 0.000 1.040 67 N CA 1.612 54.583 53.050 -0.132 0.000 0.947 67 N CB 0.565 38.991 38.487 -0.101 0.000 1.293 67 N HN 0.280 nan 8.380 nan 0.000 0.446 68 G N 0.405 108.849 108.800 -0.595 0.000 2.481 68 G HA2 -0.227 3.748 3.960 0.024 0.000 0.200 68 G HA3 -0.227 3.748 3.960 0.024 0.000 0.200 68 G C 0.945 175.248 174.900 -0.996 0.000 1.012 68 G CA 0.452 44.676 45.100 -1.459 0.000 0.676 68 G HN 0.541 nan 8.290 nan 0.000 0.488 69 H N 1.512 120.261 119.070 -0.534 0.000 2.319 69 H HA -0.109 4.462 4.556 0.025 0.000 0.297 69 H C 2.681 177.973 175.328 -0.060 0.000 1.097 69 H CA 2.910 58.874 56.048 -0.140 0.000 1.285 69 H CB -0.633 29.105 29.762 -0.040 0.000 1.368 69 H HN 0.460 nan 8.280 nan 0.000 0.495 70 G N -0.635 108.175 108.800 0.017 0.000 2.418 70 G HA2 -0.237 3.738 3.960 0.024 0.000 0.217 70 G HA3 -0.237 3.738 3.960 0.024 0.000 0.217 70 G C 1.809 176.688 174.900 -0.035 0.000 1.158 70 G CA 1.224 46.328 45.100 0.008 0.000 0.771 70 G HN 0.435 nan 8.290 nan 0.000 0.545 71 T N -0.250 114.262 114.554 -0.071 0.000 2.746 71 T HA -0.120 4.244 4.350 0.024 0.000 0.267 71 T C 2.015 176.753 174.700 0.063 0.000 1.039 71 T CA 1.232 63.340 62.100 0.012 0.000 1.142 71 T CB -0.370 68.474 68.868 -0.041 0.000 0.866 71 T HN 0.390 nan 8.240 nan 0.000 0.444 72 H N 0.307 119.337 119.070 -0.066 0.000 2.293 72 H HA -0.088 4.482 4.556 0.022 0.000 0.300 72 H C 2.403 177.697 175.328 -0.057 0.000 1.082 72 H CA 1.666 57.717 56.048 0.005 0.000 1.308 72 H CB -0.475 29.375 29.762 0.146 0.000 1.375 72 H HN 0.351 nan 8.280 nan 0.000 0.495 73 C N 0.963 120.275 119.300 0.019 0.000 2.432 73 C HA -0.091 4.384 4.460 0.024 0.000 0.277 73 C C 3.246 178.211 174.990 -0.043 0.000 1.249 73 C CA 1.066 60.061 59.018 -0.039 0.000 1.725 73 C CB -1.287 26.407 27.740 -0.076 0.000 2.028 73 C HN 0.703 nan 8.230 nan 0.000 0.477 74 A N 0.845 123.660 122.820 -0.008 0.000 1.908 74 A HA -0.018 4.316 4.320 0.024 0.000 0.218 74 A C 2.399 180.062 177.584 0.131 0.000 1.181 74 A CA 2.242 54.283 52.037 0.007 0.000 0.627 74 A CB -1.282 17.654 19.000 -0.106 0.000 0.818 74 A HN 0.588 nan 8.150 nan 0.000 0.445 75 G N -1.382 107.506 108.800 0.145 0.000 2.422 75 G HA2 -0.137 3.837 3.960 0.024 0.000 0.218 75 G HA3 -0.137 3.837 3.960 0.024 0.000 0.218 75 G C 1.532 176.369 174.900 -0.104 0.000 1.146 75 G CA 1.607 46.714 45.100 0.012 0.000 0.769 75 G HN 0.447 nan 8.290 nan 0.000 0.547 76 T N 0.715 115.151 114.554 -0.197 0.000 2.867 76 T HA -0.052 4.312 4.350 0.024 0.000 0.268 76 T C 2.558 177.099 174.700 -0.265 0.000 1.057 76 T CA 1.010 62.924 62.100 -0.310 0.000 1.136 76 T CB -0.088 68.533 68.868 -0.412 0.000 0.874 76 T HN 0.081 nan 8.240 nan 0.000 0.466 77 V N 0.685 120.511 119.914 -0.147 0.000 2.270 77 V HA 0.057 4.191 4.120 0.024 0.000 0.245 77 V C 2.219 178.263 176.094 -0.084 0.000 1.043 77 V CA 1.948 64.186 62.300 -0.104 0.000 1.014 77 V CB -0.578 31.210 31.823 -0.059 0.000 0.645 77 V HN 0.606 nan 8.190 nan 0.000 0.447 78 G N -0.547 108.237 108.800 -0.027 0.000 4.956 78 G HA2 0.210 4.184 3.960 0.024 0.000 0.263 78 G HA3 0.210 4.184 3.960 0.024 0.000 0.263 78 G C 0.206 175.135 174.900 0.049 0.000 0.958 78 G CA 0.561 45.657 45.100 -0.007 0.000 0.749 78 G HN 0.527 nan 8.290 nan 0.000 0.356 79 S N -0.497 115.216 115.700 0.022 0.000 2.593 79 S HA 0.304 4.789 4.470 0.024 0.000 0.269 79 S C 1.480 175.992 174.600 -0.147 0.000 1.334 79 S CA -0.212 57.922 58.200 -0.110 0.000 1.015 79 S CB 2.088 65.111 63.200 -0.295 0.000 0.912 79 S HN 0.312 nan 8.310 nan 0.000 0.541 80 R N 0.532 120.929 120.500 -0.171 0.000 2.080 80 R HA -0.115 4.240 4.340 0.024 0.000 0.236 80 R C 1.806 177.947 176.300 -0.265 0.000 1.137 80 R CA 2.211 58.209 56.100 -0.171 0.000 0.943 80 R CB -1.041 29.177 30.300 -0.137 0.000 0.846 80 R HN 0.852 nan 8.270 nan 0.000 0.431 81 T N -0.819 113.463 114.554 -0.452 0.000 2.976 81 T HA -0.009 4.356 4.350 0.024 0.000 0.257 81 T C 0.624 174.843 174.700 -0.801 0.000 1.051 81 T CA 0.870 62.532 62.100 -0.731 0.000 1.141 81 T CB -0.002 68.187 68.868 -1.132 0.000 0.881 81 T HN 0.321 nan 8.240 nan 0.000 0.461 82 Y N 0.993 121.167 120.300 -0.210 0.000 2.507 82 Y HA 0.544 5.105 4.550 0.018 0.000 0.254 82 Y C 1.287 177.003 175.900 -0.305 0.000 1.171 82 Y CA -1.242 56.705 58.100 -0.256 0.000 1.238 82 Y CB 0.211 38.499 38.460 -0.286 0.000 1.148 82 Y HN 0.118 nan 8.280 nan 0.000 0.525 83 G N -0.623 108.057 108.800 -0.201 0.000 2.417 83 G HA2 0.440 4.415 3.960 0.024 0.000 0.334 83 G HA3 0.440 4.415 3.960 0.024 0.000 0.334 83 G C 0.418 175.157 174.900 -0.268 0.000 1.150 83 G CA -0.431 44.539 45.100 -0.217 0.000 0.923 83 G HN -0.020 nan 8.290 nan 0.000 0.485 84 V N 1.097 120.848 119.914 -0.271 0.000 2.346 84 V HA 0.130 4.265 4.120 0.024 0.000 0.244 84 V C 1.818 177.837 176.094 -0.126 0.000 1.037 84 V CA 1.938 64.089 62.300 -0.248 0.000 1.029 84 V CB -0.339 31.361 31.823 -0.205 0.000 0.663 84 V HN 0.828 nan 8.190 nan 0.000 0.454 85 A N -0.356 122.414 122.820 -0.082 0.000 2.508 85 A HA 0.429 4.764 4.320 0.024 0.000 0.336 85 A C 0.823 178.387 177.584 -0.034 0.000 1.360 85 A CA -0.450 51.588 52.037 0.002 0.000 0.841 85 A CB 0.275 19.317 19.000 0.070 0.000 1.136 85 A HN 0.356 nan 8.150 nan 0.000 0.489 86 K N 0.559 120.914 120.400 -0.076 0.000 2.504 86 K HA -0.014 4.321 4.320 0.024 0.000 0.195 86 K C 0.704 177.291 176.600 -0.022 0.000 1.036 86 K CA 0.963 57.204 56.287 -0.077 0.000 0.984 86 K CB 0.130 32.549 32.500 -0.135 0.000 0.788 86 K HN 0.579 nan 8.250 nan 0.000 0.488 87 K N -0.051 120.351 120.400 0.003 0.000 2.438 87 K HA 0.075 4.409 4.320 0.024 0.000 0.205 87 K C 0.190 176.780 176.600 -0.018 0.000 1.033 87 K CA -0.104 56.185 56.287 0.004 0.000 1.089 87 K CB 1.260 33.775 32.500 0.024 0.000 0.857 87 K HN -0.087 nan 8.250 nan 0.000 0.522 88 T N 0.912 115.449 114.554 -0.029 0.000 2.813 88 T HA 0.023 4.388 4.350 0.024 0.000 0.297 88 T C -0.329 174.289 174.700 -0.138 0.000 1.036 88 T CA -0.175 61.885 62.100 -0.068 0.000 1.044 88 T CB 0.845 69.680 68.868 -0.056 0.000 0.993 88 T HN 0.059 nan 8.240 nan 0.000 0.535 89 Q N 2.394 122.058 119.800 -0.228 0.000 2.256 89 Q HA 0.541 4.896 4.340 0.024 0.000 0.254 89 Q C -1.444 174.178 176.000 -0.630 0.000 0.916 89 Q CA -0.200 55.350 55.803 -0.423 0.000 0.932 89 Q CB 0.607 29.049 28.738 -0.494 0.000 1.207 89 Q HN 0.586 nan 8.270 nan 0.000 0.426 90 L N 4.776 125.606 121.223 -0.655 0.000 2.329 90 L HA 0.587 4.942 4.340 0.024 0.000 0.279 90 L C -0.891 175.539 176.870 -0.732 0.000 1.014 90 L CA -0.571 53.904 54.840 -0.607 0.000 0.814 90 L CB 1.105 42.898 42.059 -0.444 0.000 1.257 90 L HN 0.665 nan 8.230 nan 0.000 0.424 91 F N 0.535 120.291 119.950 -0.323 0.000 2.518 91 F HA 0.596 5.138 4.527 0.026 0.000 0.323 91 F C 0.698 176.405 175.800 -0.156 0.000 1.129 91 F CA -0.852 56.952 58.000 -0.325 0.000 0.920 91 F CB 2.089 40.682 39.000 -0.678 0.000 1.160 91 F HN 0.432 nan 8.300 nan 0.000 0.440 92 G N 1.903 110.766 108.800 0.104 0.000 2.356 92 G HA2 0.584 4.558 3.960 0.024 0.000 0.322 92 G HA3 0.584 4.558 3.960 0.024 0.000 0.322 92 G C -1.458 173.525 174.900 0.140 0.000 1.125 92 G CA -0.607 44.541 45.100 0.080 0.000 0.885 92 G HN 0.454 nan 8.290 nan 0.000 0.467 93 V N 2.354 122.369 119.914 0.168 0.000 2.376 93 V HA 0.357 4.492 4.120 0.024 0.000 0.287 93 V C 0.104 176.288 176.094 0.149 0.000 1.015 93 V CA -1.013 61.385 62.300 0.163 0.000 0.834 93 V CB 1.527 33.510 31.823 0.267 0.000 1.001 93 V HN 0.783 nan 8.190 nan 0.000 0.428 94 K N 3.931 124.408 120.400 0.129 0.000 2.250 94 K HA 0.382 4.716 4.320 0.024 0.000 0.280 94 K C 0.642 177.451 176.600 0.349 0.000 1.098 94 K CA -0.266 56.127 56.287 0.178 0.000 0.916 94 K CB 1.197 33.775 32.500 0.130 0.000 1.209 94 K HN 0.653 nan 8.250 nan 0.000 0.461 95 V N 2.457 122.548 119.914 0.295 0.000 3.565 95 V HA 0.271 4.405 4.120 0.024 0.000 0.260 95 V C 0.310 176.609 176.094 0.342 0.000 1.231 95 V CA -0.121 62.359 62.300 0.300 0.000 1.100 95 V CB -0.206 31.678 31.823 0.103 0.000 0.807 95 V HN 0.470 nan 8.190 nan 0.000 0.454 96 L N 2.681 124.002 121.223 0.164 0.000 2.322 96 L HA 0.536 4.890 4.340 0.024 0.000 0.279 96 L C 0.049 176.709 176.870 -0.350 0.000 1.036 96 L CA -0.759 54.065 54.840 -0.026 0.000 0.807 96 L CB 1.539 43.574 42.059 -0.040 0.000 1.226 96 L HN 0.354 nan 8.230 nan 0.000 0.433 97 D N 0.158 120.221 120.400 -0.561 0.000 2.380 97 D HA -0.036 4.619 4.640 0.024 0.000 0.254 97 D C 0.327 176.417 176.300 -0.350 0.000 1.288 97 D CA -0.349 53.190 54.000 -0.770 0.000 1.008 97 D CB 0.618 41.013 40.800 -0.675 0.000 1.099 97 D HN 0.380 nan 8.370 nan 0.000 0.537 98 D N -1.130 119.116 120.400 -0.256 0.000 2.371 98 D HA -0.065 4.590 4.640 0.024 0.000 0.221 98 D C 0.603 176.844 176.300 -0.099 0.000 0.986 98 D CA 0.364 54.281 54.000 -0.138 0.000 0.899 98 D CB -0.142 40.606 40.800 -0.086 0.000 0.902 98 D HN 0.323 nan 8.370 nan 0.000 0.530 99 N N -0.032 118.603 118.700 -0.108 0.000 2.336 99 N HA 0.038 4.793 4.740 0.024 0.000 0.189 99 N C 1.358 176.814 175.510 -0.090 0.000 1.113 99 N CA 0.658 53.663 53.050 -0.073 0.000 0.858 99 N CB 1.027 39.481 38.487 -0.056 0.000 0.970 99 N HN 0.199 nan 8.380 nan 0.000 0.471 100 G N 0.262 108.986 108.800 -0.127 0.000 2.143 100 G HA2 -0.250 3.724 3.960 0.024 0.000 0.249 100 G HA3 -0.250 3.724 3.960 0.024 0.000 0.249 100 G C -0.113 174.707 174.900 -0.134 0.000 0.981 100 G CA 0.282 45.288 45.100 -0.157 0.000 0.665 100 G HN 0.325 nan 8.290 nan 0.000 0.528 101 S N -0.555 115.078 115.700 -0.111 0.000 2.654 101 S HA 0.851 5.335 4.470 0.024 0.000 0.283 101 S C 0.460 175.039 174.600 -0.035 0.000 1.180 101 S CA 0.049 58.208 58.200 -0.070 0.000 1.021 101 S CB 2.098 65.267 63.200 -0.052 0.000 1.018 101 S HN 1.597 nan 8.310 nan 0.000 0.532 102 G N -0.275 108.531 108.800 0.011 0.000 2.720 102 G HA2 0.592 4.567 3.960 0.024 0.000 0.295 102 G HA3 0.592 4.567 3.960 0.024 0.000 0.295 102 G C -1.207 173.717 174.900 0.040 0.000 1.437 102 G CA -0.601 44.553 45.100 0.090 0.000 0.886 102 G HN 0.865 nan 8.290 nan 0.000 0.509 103 Q N -0.032 119.797 119.800 0.047 0.000 2.260 103 Q HA 0.529 4.883 4.340 0.024 0.000 0.242 103 Q C 0.732 176.790 176.000 0.097 0.000 0.932 103 Q CA -0.714 55.091 55.803 0.004 0.000 0.891 103 Q CB 0.559 29.294 28.738 -0.004 0.000 1.222 103 Q HN 0.658 nan 8.270 nan 0.000 0.453 104 Y N 0.813 121.084 120.300 -0.048 0.000 2.224 104 Y HA -0.198 4.366 4.550 0.024 0.000 0.289 104 Y C 2.941 178.787 175.900 -0.091 0.000 1.146 104 Y CA 2.115 60.176 58.100 -0.064 0.000 1.182 104 Y CB -0.711 37.713 38.460 -0.060 0.000 0.983 104 Y HN 0.843 nan 8.280 nan 0.000 0.524 105 S N -1.613 114.129 115.700 0.070 0.000 2.400 105 S HA -0.214 4.271 4.470 0.024 0.000 0.232 105 S C 2.140 176.666 174.600 -0.123 0.000 1.025 105 S CA 1.700 59.880 58.200 -0.032 0.000 0.993 105 S CB -1.094 62.086 63.200 -0.034 0.000 0.808 105 S HN 0.534 nan 8.310 nan 0.000 0.478 106 T N 1.189 115.651 114.554 -0.154 0.000 2.942 106 T HA 0.045 4.409 4.350 0.024 0.000 0.265 106 T C 1.767 176.246 174.700 -0.368 0.000 1.062 106 T CA 0.859 62.740 62.100 -0.365 0.000 1.139 106 T CB -0.709 67.926 68.868 -0.389 0.000 0.883 106 T HN 0.550 nan 8.240 nan 0.000 0.468 107 I N 0.109 120.596 120.570 -0.139 0.000 2.353 107 I HA 0.107 4.292 4.170 0.024 0.000 0.248 107 I C 2.050 178.090 176.117 -0.129 0.000 1.119 107 I CA 1.259 62.500 61.300 -0.098 0.000 1.417 107 I CB -0.487 37.518 38.000 0.008 0.000 1.078 107 I HN 0.271 nan 8.210 nan 0.000 0.421 108 I N 1.513 122.004 120.570 -0.132 0.000 2.163 108 I HA -0.276 3.909 4.170 0.024 0.000 0.243 108 I C 2.801 178.850 176.117 -0.112 0.000 1.085 108 I CA 1.533 62.760 61.300 -0.121 0.000 1.347 108 I CB -0.783 37.149 38.000 -0.113 0.000 1.044 108 I HN 0.385 nan 8.210 nan 0.000 0.408 109 A N 0.853 123.568 122.820 -0.175 0.000 1.940 109 A HA -0.162 4.173 4.320 0.024 0.000 0.219 109 A C 2.437 179.989 177.584 -0.053 0.000 1.176 109 A CA 2.007 53.956 52.037 -0.146 0.000 0.631 109 A CB -1.473 17.375 19.000 -0.252 0.000 0.814 109 A HN 0.484 nan 8.150 nan 0.000 0.446 110 G N -0.801 107.890 108.800 -0.181 0.000 2.422 110 G HA2 -0.192 3.783 3.960 0.024 0.000 0.218 110 G HA3 -0.192 3.783 3.960 0.024 0.000 0.218 110 G C 1.640 176.622 174.900 0.138 0.000 1.146 110 G CA 1.131 46.275 45.100 0.073 0.000 0.769 110 G HN 0.478 nan 8.290 nan 0.000 0.547 111 M N 0.625 120.242 119.600 0.029 0.000 2.099 111 M HA -0.026 4.469 4.480 0.024 0.000 0.262 111 M C 2.106 178.403 176.300 -0.006 0.000 1.067 111 M CA 1.348 56.649 55.300 0.001 0.000 1.124 111 M CB -0.385 32.193 32.600 -0.038 0.000 1.353 111 M HN 0.057 nan 8.290 nan 0.000 0.410 112 D N 0.289 120.695 120.400 0.009 0.000 2.149 112 D HA -0.168 4.486 4.640 0.024 0.000 0.198 112 D C 1.684 177.992 176.300 0.012 0.000 0.990 112 D CA 1.223 55.223 54.000 -0.001 0.000 0.839 112 D CB -0.440 40.365 40.800 0.009 0.000 0.948 112 D HN 0.310 nan 8.370 nan 0.000 0.460 113 F N 1.560 121.493 119.950 -0.029 0.000 2.102 113 F HA -0.229 4.312 4.527 0.024 0.000 0.298 113 F C 2.175 177.910 175.800 -0.108 0.000 1.105 113 F CA 1.100 59.089 58.000 -0.019 0.000 1.239 113 F CB -0.203 38.846 39.000 0.082 0.000 0.991 113 F HN -0.218 nan 8.300 nan 0.000 0.474 114 V N 0.840 120.643 119.914 -0.184 0.000 2.343 114 V HA -0.317 3.817 4.120 0.024 0.000 0.247 114 V C 2.801 178.590 176.094 -0.508 0.000 1.051 114 V CA 1.752 63.726 62.300 -0.543 0.000 1.036 114 V CB -1.686 29.814 31.823 -0.538 0.000 0.654 114 V HN 0.517 nan 8.190 nan 0.000 0.451 115 A N -0.719 121.920 122.820 -0.302 0.000 1.940 115 A HA -0.260 4.075 4.320 0.024 0.000 0.219 115 A C 2.548 179.993 177.584 -0.232 0.000 1.176 115 A CA 2.472 54.377 52.037 -0.220 0.000 0.631 115 A CB -0.622 18.295 19.000 -0.138 0.000 0.814 115 A HN 0.503 nan 8.150 nan 0.000 0.446 116 S N -0.848 114.679 115.700 -0.290 0.000 2.356 116 S HA -0.131 4.353 4.470 0.024 0.000 0.219 116 S C 1.823 176.215 174.600 -0.346 0.000 1.036 116 S CA 1.342 59.376 58.200 -0.277 0.000 0.965 116 S CB -0.409 62.639 63.200 -0.253 0.000 0.864 116 S HN 0.611 nan 8.310 nan 0.000 0.471 117 D N 1.361 121.409 120.400 -0.588 0.000 2.182 117 D HA -0.176 4.479 4.640 0.024 0.000 0.201 117 D C 2.033 178.169 176.300 -0.273 0.000 0.986 117 D CA 1.527 55.195 54.000 -0.553 0.000 0.847 117 D CB -0.181 40.042 40.800 -0.961 0.000 0.942 117 D HN 0.680 nan 8.370 nan 0.000 0.467 118 K N -0.153 120.114 120.400 -0.222 0.000 2.209 118 K HA -0.150 4.185 4.320 0.024 0.000 0.204 118 K C 1.407 177.978 176.600 -0.050 0.000 1.048 118 K CA 1.521 57.782 56.287 -0.042 0.000 0.940 118 K CB -0.463 32.021 32.500 -0.027 0.000 0.729 118 K HN 0.197 nan 8.250 nan 0.000 0.451 119 N N 1.290 119.930 118.700 -0.099 0.000 2.453 119 N HA -0.114 4.641 4.740 0.024 0.000 0.183 119 N C 0.217 175.688 175.510 -0.065 0.000 1.041 119 N CA 1.186 54.193 53.050 -0.072 0.000 0.900 119 N CB -0.141 38.298 38.487 -0.079 0.000 0.961 119 N HN 0.552 nan 8.380 nan 0.000 0.443 120 N N -0.009 118.639 118.700 -0.086 0.000 2.279 120 N HA 0.136 4.891 4.740 0.024 0.000 0.226 120 N C -0.572 174.901 175.510 -0.061 0.000 1.126 120 N CA -0.178 52.830 53.050 -0.070 0.000 0.846 120 N CB 0.538 38.979 38.487 -0.078 0.000 1.050 120 N HN -0.083 nan 8.380 nan 0.000 0.502 121 R N 0.144 120.619 120.500 -0.041 0.000 2.803 121 R HA 0.320 4.675 4.340 0.024 0.000 0.276 121 R C -1.035 175.293 176.300 0.047 0.000 0.978 121 R CA -0.725 55.371 56.100 -0.007 0.000 0.939 121 R CB 0.822 31.105 30.300 -0.028 0.000 1.179 121 R HN 0.081 nan 8.270 nan 0.000 0.472 122 N N 0.315 119.059 118.700 0.074 0.000 2.558 122 N HA 0.180 4.935 4.740 0.024 0.000 0.233 122 N C -1.089 174.474 175.510 0.089 0.000 1.038 122 N CA -0.078 53.011 53.050 0.066 0.000 0.934 122 N CB 0.332 38.848 38.487 0.048 0.000 1.175 122 N HN 0.423 nan 8.380 nan 0.000 0.512 123 c N 5.041 123.691 118.600 0.083 0.000 3.276 123 c HA 0.289 4.874 4.570 0.024 0.000 0.226 123 c C -0.995 173.124 174.090 0.049 0.000 1.502 123 c CA -1.082 55.297 56.329 0.083 0.000 1.488 123 c CB 0.231 42.822 42.510 0.136 0.000 2.014 123 c HN 0.630 nan 8.230 nan 0.000 0.492 124 P HA -0.174 nan 4.420 nan 0.000 0.217 124 P C 1.302 178.608 177.300 0.009 0.000 1.148 124 P CA 1.595 64.705 63.100 0.016 0.000 0.828 124 P CB 0.196 31.901 31.700 0.009 0.000 0.783 125 K N -0.857 119.548 120.400 0.009 0.000 2.404 125 K HA 0.312 4.646 4.320 0.024 0.000 0.194 125 K C 1.256 177.861 176.600 0.008 0.000 1.023 125 K CA 0.622 56.908 56.287 -0.002 0.000 1.094 125 K CB 0.242 32.735 32.500 -0.012 0.000 0.841 125 K HN 0.291 nan 8.250 nan 0.000 0.523 126 G N 0.070 108.887 108.800 0.028 0.000 2.381 126 G HA2 -0.077 3.898 3.960 0.024 0.000 0.672 126 G HA3 -0.077 3.898 3.960 0.024 0.000 0.672 126 G C -1.494 173.450 174.900 0.073 0.000 1.324 126 G CA -0.931 44.194 45.100 0.041 0.000 0.975 126 G HN -0.101 nan 8.290 nan 0.000 0.593 127 V N -0.453 119.515 119.914 0.090 0.000 2.709 127 V HA 0.771 4.906 4.120 0.024 0.000 0.308 127 V C 0.101 176.274 176.094 0.132 0.000 1.062 127 V CA -0.791 61.599 62.300 0.150 0.000 0.901 127 V CB 1.713 33.649 31.823 0.190 0.000 1.003 127 V HN 1.071 nan 8.190 nan 0.000 0.425 128 V N 2.473 122.489 119.914 0.170 0.000 2.769 128 V HA 0.934 5.068 4.120 0.024 0.000 0.312 128 V C 0.052 176.264 176.094 0.195 0.000 1.061 128 V CA -0.570 61.813 62.300 0.140 0.000 0.931 128 V CB 2.050 33.936 31.823 0.104 0.000 1.010 128 V HN 1.072 nan 8.190 nan 0.000 0.433 129 A N 2.106 125.009 122.820 0.139 0.000 2.356 129 A HA 0.804 5.139 4.320 0.024 0.000 0.310 129 A C -0.451 177.197 177.584 0.106 0.000 1.075 129 A CA -0.496 51.629 52.037 0.148 0.000 0.746 129 A CB 1.794 20.845 19.000 0.085 0.000 1.221 129 A HN 0.742 nan 8.150 nan 0.000 0.443 130 S N 1.853 117.621 115.700 0.114 0.000 2.530 130 S HA 0.633 5.117 4.470 0.024 0.000 0.322 130 S C -1.161 173.492 174.600 0.088 0.000 1.085 130 S CA -0.371 57.880 58.200 0.085 0.000 1.096 130 S CB -0.046 63.195 63.200 0.068 0.000 0.988 130 S HN 0.551 nan 8.310 nan 0.000 0.466 131 L N 4.714 125.984 121.223 0.077 0.000 2.384 131 L HA 0.409 4.764 4.340 0.024 0.000 0.261 131 L C 0.104 177.028 176.870 0.090 0.000 1.024 131 L CA -0.046 54.842 54.840 0.081 0.000 0.899 131 L CB 1.583 43.677 42.059 0.058 0.000 1.243 131 L HN 0.535 nan 8.230 nan 0.000 0.449 132 S N 5.331 121.104 115.700 0.122 0.000 3.965 132 S HA 0.550 5.035 4.470 0.024 0.000 0.195 132 S C -0.222 174.493 174.600 0.191 0.000 1.449 132 S CA -0.402 57.894 58.200 0.159 0.000 0.965 132 S CB -0.413 62.890 63.200 0.172 0.000 1.459 132 S HN 0.453 nan 8.310 nan 0.000 0.476 133 L N -1.835 119.459 121.223 0.118 0.000 2.765 133 L HA 1.045 5.400 4.340 0.024 0.000 0.263 133 L C -0.472 176.452 176.870 0.090 0.000 1.068 133 L CA -0.770 54.124 54.840 0.090 0.000 0.903 133 L CB 1.248 43.358 42.059 0.084 0.000 1.512 133 L HN 0.433 nan 8.230 nan 0.000 0.404 134 G N -1.418 107.451 108.800 0.115 0.000 2.321 134 G HA2 0.596 4.571 3.960 0.024 0.000 0.298 134 G HA3 0.596 4.571 3.960 0.024 0.000 0.298 134 G C -1.125 173.915 174.900 0.233 0.000 1.385 134 G CA 0.157 45.359 45.100 0.169 0.000 0.856 134 G HN 1.407 nan 8.290 nan 0.000 0.584 135 G N -1.542 107.464 108.800 0.343 0.000 2.753 135 G HA2 0.825 4.799 3.960 0.024 0.000 0.303 135 G HA3 0.825 4.799 3.960 0.024 0.000 0.303 135 G C 0.359 175.481 174.900 0.371 0.000 1.242 135 G CA 0.492 45.780 45.100 0.314 0.000 0.810 135 G HN 1.688 nan 8.290 nan 0.000 0.515 136 G N -1.414 107.517 108.800 0.219 0.000 2.664 136 G HA2 0.389 4.364 3.960 0.024 0.000 0.242 136 G HA3 0.389 4.364 3.960 0.024 0.000 0.242 136 G C -0.227 174.764 174.900 0.152 0.000 1.225 136 G CA -0.116 45.027 45.100 0.071 0.000 0.849 136 G HN 0.748 nan 8.290 nan 0.000 0.581 137 Y N 0.722 120.991 120.300 -0.051 0.000 2.810 137 Y HA 0.273 4.838 4.550 0.024 0.000 0.332 137 Y C 0.660 176.588 175.900 0.046 0.000 1.243 137 Y CA 1.072 59.160 58.100 -0.021 0.000 1.537 137 Y CB 0.508 38.922 38.460 -0.077 0.000 1.265 137 Y HN 0.490 nan 8.280 nan 0.000 0.572 138 S N 3.610 118.852 115.700 -0.763 0.000 2.668 138 S HA 0.294 4.779 4.470 0.024 0.000 0.277 138 S C 0.369 174.524 174.600 -0.742 0.000 1.170 138 S CA -0.209 57.675 58.200 -0.526 0.000 0.994 138 S CB 0.760 63.786 63.200 -0.289 0.000 1.051 138 S HN 0.874 nan 8.310 nan 0.000 0.484 139 S N 3.533 118.950 115.700 -0.472 0.000 2.436 139 S HA -0.024 4.460 4.470 0.024 0.000 0.228 139 S C 1.614 176.087 174.600 -0.212 0.000 1.014 139 S CA 1.190 59.215 58.200 -0.292 0.000 0.950 139 S CB -0.412 62.772 63.200 -0.026 0.000 0.784 139 S HN 0.577 nan 8.310 nan 0.000 0.504 140 S N 1.384 116.967 115.700 -0.195 0.000 2.387 140 S HA 0.050 4.534 4.470 0.024 0.000 0.226 140 S C 1.895 176.362 174.600 -0.221 0.000 1.026 140 S CA 1.025 59.131 58.200 -0.158 0.000 0.972 140 S CB -0.425 62.706 63.200 -0.115 0.000 0.814 140 S HN 0.426 nan 8.310 nan 0.000 0.477 141 V N 2.791 122.495 119.914 -0.349 0.000 2.358 141 V HA -0.137 3.997 4.120 0.024 0.000 0.246 141 V C 2.087 178.010 176.094 -0.285 0.000 1.047 141 V CA 1.531 63.583 62.300 -0.413 0.000 1.035 141 V CB -0.843 30.526 31.823 -0.756 0.000 0.658 141 V HN 0.370 nan 8.190 nan 0.000 0.452 142 N N 0.165 118.694 118.700 -0.284 0.000 2.104 142 N HA -0.167 4.587 4.740 0.024 0.000 0.190 142 N C 2.128 177.565 175.510 -0.122 0.000 1.024 142 N CA 1.843 54.783 53.050 -0.184 0.000 0.853 142 N CB -0.559 37.822 38.487 -0.177 0.000 1.008 142 N HN 0.431 nan 8.380 nan 0.000 0.424 143 S N -0.102 115.524 115.700 -0.123 0.000 2.383 143 S HA 0.011 4.496 4.470 0.024 0.000 0.227 143 S C 1.923 176.476 174.600 -0.079 0.000 1.026 143 S CA 1.141 59.292 58.200 -0.081 0.000 0.981 143 S CB -0.287 62.870 63.200 -0.071 0.000 0.818 143 S HN 0.380 nan 8.310 nan 0.000 0.472 144 A N 1.370 124.130 122.820 -0.101 0.000 1.902 144 A HA 0.191 4.526 4.320 0.024 0.000 0.217 144 A C 2.485 180.024 177.584 -0.076 0.000 1.181 144 A CA 1.852 53.836 52.037 -0.089 0.000 0.623 144 A CB -1.404 17.530 19.000 -0.109 0.000 0.818 144 A HN 0.780 nan 8.150 nan 0.000 0.443 145 A N -0.185 122.585 122.820 -0.083 0.000 1.902 145 A HA 0.179 4.513 4.320 0.024 0.000 0.217 145 A C 2.503 180.061 177.584 -0.044 0.000 1.181 145 A CA 2.037 54.039 52.037 -0.060 0.000 0.623 145 A CB -0.997 17.967 19.000 -0.060 0.000 0.818 145 A HN 1.046 nan 8.150 nan 0.000 0.443 146 A N -0.077 122.717 122.820 -0.043 0.000 1.902 146 A HA -0.178 4.157 4.320 0.024 0.000 0.217 146 A C 2.246 179.812 177.584 -0.031 0.000 1.181 146 A CA 1.535 53.554 52.037 -0.030 0.000 0.623 146 A CB -0.495 18.489 19.000 -0.027 0.000 0.818 146 A HN 0.555 nan 8.150 nan 0.000 0.443 147 R N -1.203 119.274 120.500 -0.039 0.000 2.083 147 R HA -0.149 4.206 4.340 0.024 0.000 0.237 147 R C 2.136 178.409 176.300 -0.044 0.000 1.137 147 R CA 1.500 57.576 56.100 -0.040 0.000 0.951 147 R CB -0.712 29.561 30.300 -0.045 0.000 0.851 147 R HN 0.480 nan 8.270 nan 0.000 0.434 148 L N 1.469 122.662 121.223 -0.049 0.000 2.012 148 L HA -0.249 4.106 4.340 0.024 0.000 0.210 148 L C 2.479 179.324 176.870 -0.042 0.000 1.073 148 L CA 1.947 56.753 54.840 -0.056 0.000 0.748 148 L CB -0.681 41.344 42.059 -0.057 0.000 0.891 148 L HN 0.097 nan 8.230 nan 0.000 0.431 149 Q N -0.397 119.387 119.800 -0.028 0.000 2.061 149 Q HA -0.211 4.143 4.340 0.024 0.000 0.204 149 Q C 2.371 178.362 176.000 -0.015 0.000 0.984 149 Q CA 2.563 58.358 55.803 -0.014 0.000 0.846 149 Q CB -0.521 28.214 28.738 -0.006 0.000 0.902 149 Q HN 0.731 nan 8.270 nan 0.000 0.421 150 S N -0.801 114.888 115.700 -0.019 0.000 2.447 150 S HA -0.139 4.346 4.470 0.024 0.000 0.233 150 S C 1.949 176.535 174.600 -0.023 0.000 1.006 150 S CA 1.147 59.336 58.200 -0.017 0.000 0.957 150 S CB -0.716 62.473 63.200 -0.018 0.000 0.773 150 S HN 0.515 nan 8.310 nan 0.000 0.507 151 S N 0.884 116.564 115.700 -0.033 0.000 2.507 151 S HA 0.318 4.802 4.470 0.024 0.000 0.235 151 S C 1.470 176.050 174.600 -0.034 0.000 0.988 151 S CA 0.692 58.867 58.200 -0.041 0.000 0.944 151 S CB -0.812 62.352 63.200 -0.061 0.000 0.762 151 S HN 1.708 nan 8.310 nan 0.000 0.526 152 G N -0.300 108.486 108.800 -0.023 0.000 2.186 152 G HA2 -0.079 3.895 3.960 0.024 0.000 0.130 152 G HA3 -0.079 3.895 3.960 0.024 0.000 0.130 152 G C -0.377 174.521 174.900 -0.003 0.000 1.031 152 G CA -0.270 44.823 45.100 -0.012 0.000 0.697 152 G HN 0.693 nan 8.290 nan 0.000 0.494 153 V N 1.794 121.704 119.914 -0.006 0.000 2.495 153 V HA 0.652 4.787 4.120 0.024 0.000 0.298 153 V C 0.734 176.840 176.094 0.021 0.000 1.031 153 V CA -1.021 61.285 62.300 0.009 0.000 0.871 153 V CB 1.862 33.672 31.823 -0.021 0.000 0.988 153 V HN 0.438 nan 8.190 nan 0.000 0.432 154 M N 5.713 125.337 119.600 0.041 0.000 2.350 154 M HA 0.267 4.761 4.480 0.024 0.000 0.338 154 M C -0.918 175.411 176.300 0.049 0.000 1.559 154 M CA 0.253 55.581 55.300 0.046 0.000 1.217 154 M CB 0.498 33.133 32.600 0.058 0.000 1.808 154 M HN 0.461 nan 8.290 nan 0.000 0.458 155 V N 5.653 125.588 119.914 0.036 0.000 2.406 155 V HA 0.589 4.724 4.120 0.024 0.000 0.272 155 V C 0.346 176.463 176.094 0.039 0.000 1.043 155 V CA -0.760 61.560 62.300 0.034 0.000 0.915 155 V CB 0.782 32.614 31.823 0.015 0.000 0.988 155 V HN 0.888 nan 8.190 nan 0.000 0.466 156 A N 5.369 128.217 122.820 0.047 0.000 2.318 156 A HA 0.885 5.220 4.320 0.024 0.000 0.317 156 A C -0.501 177.108 177.584 0.043 0.000 1.159 156 A CA -0.534 51.531 52.037 0.046 0.000 0.799 156 A CB 1.617 20.651 19.000 0.056 0.000 1.194 156 A HN 1.333 nan 8.150 nan 0.000 0.479 157 V N -0.242 119.692 119.914 0.033 0.000 2.914 157 V HA 0.938 5.073 4.120 0.024 0.000 0.314 157 V C 0.252 176.365 176.094 0.031 0.000 1.084 157 V CA -0.534 61.787 62.300 0.035 0.000 0.963 157 V CB 1.272 33.110 31.823 0.025 0.000 1.025 157 V HN 1.721 nan 8.190 nan 0.000 0.432 158 A N 2.401 125.247 122.820 0.044 0.000 2.425 158 A HA 0.743 5.078 4.320 0.024 0.000 0.249 158 A C 1.420 179.013 177.584 0.015 0.000 1.084 158 A CA 0.163 52.224 52.037 0.040 0.000 0.781 158 A CB 0.810 19.849 19.000 0.066 0.000 1.019 158 A HN 2.127 nan 8.150 nan 0.000 0.490 159 A N 1.833 124.646 122.820 -0.012 0.000 2.014 159 A HA 0.458 4.793 4.320 0.024 0.000 0.218 159 A C 1.475 179.016 177.584 -0.071 0.000 1.163 159 A CA 1.552 53.564 52.037 -0.042 0.000 0.652 159 A CB -0.907 18.039 19.000 -0.090 0.000 0.808 159 A HN 2.848 nan 8.150 nan 0.000 0.449 160 G N -1.493 107.273 108.800 -0.056 0.000 2.629 160 G HA2 -0.020 3.955 3.960 0.024 0.000 0.686 160 G HA3 -0.020 3.955 3.960 0.024 0.000 0.686 160 G C -0.730 174.122 174.900 -0.080 0.000 1.232 160 G CA -0.227 44.792 45.100 -0.135 0.000 0.803 160 G HN 0.247 nan 8.290 nan 0.000 0.638 161 N N 0.972 119.627 118.700 -0.076 0.000 2.538 161 N HA 0.171 4.926 4.740 0.024 0.000 0.291 161 N C 0.807 176.337 175.510 0.034 0.000 1.323 161 N CA -0.333 52.762 53.050 0.075 0.000 0.934 161 N CB 0.261 38.737 38.487 -0.018 0.000 1.255 161 N HN 0.533 nan 8.380 nan 0.000 0.509 162 N N 0.782 119.430 118.700 -0.087 0.000 2.230 162 N HA -0.016 4.739 4.740 0.024 0.000 0.202 162 N C -0.043 175.490 175.510 0.038 0.000 1.119 162 N CA -0.082 52.938 53.050 -0.050 0.000 0.851 162 N CB 0.238 38.613 38.487 -0.186 0.000 0.990 162 N HN 0.090 nan 8.380 nan 0.000 0.497 163 N N 1.020 119.769 118.700 0.081 0.000 2.714 163 N HA -0.224 4.531 4.740 0.024 0.000 0.252 163 N C -0.967 174.633 175.510 0.149 0.000 1.014 163 N CA 0.705 53.860 53.050 0.176 0.000 0.735 163 N CB -0.963 37.638 38.487 0.190 0.000 0.924 163 N HN 0.480 nan 8.380 nan 0.000 0.540 164 A N -0.504 122.231 122.820 -0.141 0.000 2.552 164 A HA 0.506 4.841 4.320 0.024 0.000 0.288 164 A C -0.934 176.228 177.584 -0.704 0.000 1.193 164 A CA -0.497 51.381 52.037 -0.265 0.000 0.713 164 A CB 0.945 19.972 19.000 0.046 0.000 1.305 164 A HN 0.266 nan 8.150 nan 0.000 0.424 165 D N 0.808 120.949 120.400 -0.432 0.000 2.371 165 D HA 0.343 4.997 4.640 0.024 0.000 0.256 165 D C 1.200 177.483 176.300 -0.030 0.000 1.193 165 D CA 0.662 54.473 54.000 -0.314 0.000 0.881 165 D CB 1.476 42.242 40.800 -0.058 0.000 1.143 165 D HN 0.562 nan 8.370 nan 0.000 0.473 166 A N 3.873 126.668 122.820 -0.042 0.000 2.216 166 A HA -0.157 4.178 4.320 0.024 0.000 0.214 166 A C 2.133 179.835 177.584 0.197 0.000 1.160 166 A CA 0.976 53.093 52.037 0.134 0.000 0.725 166 A CB -0.284 18.733 19.000 0.028 0.000 0.784 166 A HN 0.626 nan 8.150 nan 0.000 0.472 167 R N -0.250 120.313 120.500 0.105 0.000 2.241 167 R HA -0.025 4.330 4.340 0.024 0.000 0.224 167 R C 0.895 177.222 176.300 0.046 0.000 1.101 167 R CA 1.604 57.744 56.100 0.068 0.000 0.995 167 R CB -1.933 28.374 30.300 0.011 0.000 0.870 167 R HN 0.788 nan 8.270 nan 0.000 0.463 168 N N -0.769 117.927 118.700 -0.007 0.000 2.268 168 N HA 0.233 4.987 4.740 0.024 0.000 0.204 168 N C -1.152 174.078 175.510 -0.467 0.000 1.124 168 N CA -0.159 52.745 53.050 -0.243 0.000 0.838 168 N CB 0.269 38.530 38.487 -0.376 0.000 0.994 168 N HN 0.410 nan 8.380 nan 0.000 0.489 169 Y N -0.608 119.782 120.300 0.150 0.000 2.512 169 Y HA 0.478 5.043 4.550 0.026 0.000 0.348 169 Y C -0.174 175.782 175.900 0.094 0.000 0.990 169 Y CA -0.952 57.219 58.100 0.118 0.000 1.033 169 Y CB 1.956 40.454 38.460 0.064 0.000 1.259 169 Y HN -0.248 nan 8.280 nan 0.000 0.461 170 S N 2.877 118.685 115.700 0.180 0.000 2.542 170 S HA 0.347 4.832 4.470 0.024 0.000 0.293 170 S C -2.344 172.261 174.600 0.008 0.000 1.089 170 S CA -1.366 56.834 58.200 -0.001 0.000 0.961 170 S CB 1.962 65.024 63.200 -0.231 0.000 1.062 170 S HN 0.470 nan 8.310 nan 0.000 0.483 171 P HA 0.146 nan 4.420 nan 0.000 0.249 171 P C 0.935 178.237 177.300 0.002 0.000 1.241 171 P CA 0.125 63.187 63.100 -0.063 0.000 0.781 171 P CB -0.202 31.453 31.700 -0.075 0.000 1.088 172 A N 1.702 124.553 122.820 0.052 0.000 1.948 172 A HA -0.220 4.114 4.320 0.024 0.000 0.220 172 A C 2.309 179.932 177.584 0.066 0.000 1.177 172 A CA 2.511 54.585 52.037 0.062 0.000 0.636 172 A CB -1.495 17.563 19.000 0.097 0.000 0.815 172 A HN 0.421 nan 8.150 nan 0.000 0.449 173 S N -0.553 115.206 115.700 0.099 0.000 2.561 173 S HA 0.059 4.544 4.470 0.024 0.000 0.225 173 S C 0.609 175.264 174.600 0.092 0.000 0.977 173 S CA 0.555 58.828 58.200 0.121 0.000 0.926 173 S CB -0.207 63.126 63.200 0.221 0.000 0.769 173 S HN 0.505 nan 8.310 nan 0.000 0.533 174 E N 3.130 123.357 120.200 0.046 0.000 2.265 174 E HA 0.252 4.616 4.350 0.024 0.000 0.272 174 E C -1.915 174.701 176.600 0.028 0.000 1.067 174 E CA -2.432 53.984 56.400 0.027 0.000 0.900 174 E CB 0.864 30.557 29.700 -0.011 0.000 1.017 174 E HN 0.097 nan 8.360 nan 0.000 0.431 175 P HA -0.147 nan 4.420 nan 0.000 0.218 175 P C 0.887 178.199 177.300 0.021 0.000 1.149 175 P CA 1.444 64.561 63.100 0.028 0.000 0.817 175 P CB 0.156 31.873 31.700 0.029 0.000 0.785 176 S N -1.499 114.210 115.700 0.016 0.000 2.515 176 S HA 0.013 4.498 4.470 0.024 0.000 0.231 176 S C 0.991 175.599 174.600 0.014 0.000 0.987 176 S CA 0.324 58.532 58.200 0.014 0.000 0.936 176 S CB -1.487 61.717 63.200 0.007 0.000 0.766 176 S HN 0.076 nan 8.310 nan 0.000 0.528 177 V N -1.759 118.163 119.914 0.013 0.000 3.463 177 V HA 0.600 4.734 4.120 0.024 0.000 0.302 177 V C 0.287 176.393 176.094 0.020 0.000 1.097 177 V CA -1.365 60.944 62.300 0.014 0.000 1.003 177 V CB 0.808 32.635 31.823 0.008 0.000 1.229 177 V HN 0.289 nan 8.190 nan 0.000 0.444 178 c N 1.452 120.066 118.600 0.023 0.000 2.239 178 c HA 0.679 5.264 4.570 0.024 0.000 0.323 178 c C 0.529 174.627 174.090 0.012 0.000 1.205 178 c CA 0.027 56.371 56.329 0.024 0.000 1.584 178 c CB -0.800 41.733 42.510 0.039 0.000 2.201 178 c HN 0.999 nan 8.230 nan 0.000 0.475 179 T N 5.310 119.862 114.554 -0.004 0.000 2.743 179 T HA 0.416 4.781 4.350 0.024 0.000 0.293 179 T C -0.196 174.461 174.700 -0.071 0.000 0.945 179 T CA -0.180 61.906 62.100 -0.024 0.000 1.030 179 T CB 0.899 69.754 68.868 -0.021 0.000 0.912 179 T HN 0.500 nan 8.240 nan 0.000 0.483 180 V N 3.442 123.313 119.914 -0.072 0.000 2.384 180 V HA 0.680 4.814 4.120 0.024 0.000 0.287 180 V C 0.856 176.838 176.094 -0.187 0.000 1.020 180 V CA -0.768 61.463 62.300 -0.115 0.000 0.850 180 V CB 1.499 33.310 31.823 -0.021 0.000 0.987 180 V HN 0.996 nan 8.190 nan 0.000 0.436 181 G N 2.883 111.404 108.800 -0.465 0.000 2.511 181 G HA2 0.735 4.710 3.960 0.024 0.000 0.316 181 G HA3 0.735 4.710 3.960 0.024 0.000 0.316 181 G C -0.498 174.363 174.900 -0.065 0.000 1.210 181 G CA -0.231 44.579 45.100 -0.484 0.000 0.969 181 G HN 1.069 nan 8.290 nan 0.000 0.492 182 A N -0.298 122.651 122.820 0.215 0.000 2.337 182 A HA 0.813 5.148 4.320 0.024 0.000 0.329 182 A C 0.246 178.037 177.584 0.346 0.000 1.146 182 A CA -0.108 52.106 52.037 0.295 0.000 0.800 182 A CB 1.402 20.578 19.000 0.292 0.000 1.220 182 A HN 1.596 nan 8.150 nan 0.000 0.472 183 S N 0.690 116.554 115.700 0.274 0.000 2.677 183 S HA 0.801 5.286 4.470 0.024 0.000 0.304 183 S C -0.793 173.948 174.600 0.234 0.000 1.108 183 S CA -0.447 57.850 58.200 0.162 0.000 0.944 183 S CB 1.585 64.856 63.200 0.118 0.000 1.127 183 S HN 0.862 nan 8.310 nan 0.000 0.511 184 D N -0.521 119.935 120.400 0.094 0.000 2.506 184 D HA 0.401 5.056 4.640 0.024 0.000 0.254 184 D C 0.905 176.895 176.300 -0.516 0.000 1.089 184 D CA -1.079 52.887 54.000 -0.057 0.000 1.050 184 D CB 0.669 41.427 40.800 -0.069 0.000 1.221 184 D HN 0.476 nan 8.370 nan 0.000 0.589 185 R N -1.297 118.458 120.500 -1.242 0.000 2.139 185 R HA -0.147 4.207 4.340 0.024 0.000 0.243 185 R C 0.761 176.429 176.300 -1.053 0.000 1.145 185 R CA 1.540 56.590 56.100 -1.751 0.000 0.976 185 R CB -0.318 28.939 30.300 -1.737 0.000 0.866 185 R HN 0.541 nan 8.270 nan 0.000 0.449 186 Y N -0.269 119.815 120.300 -0.360 0.000 2.571 186 Y HA 0.170 4.730 4.550 0.016 0.000 0.275 186 Y C -0.120 175.692 175.900 -0.148 0.000 1.179 186 Y CA -0.467 57.509 58.100 -0.207 0.000 1.242 186 Y CB 0.575 38.935 38.460 -0.168 0.000 1.126 186 Y HN 0.017 nan 8.280 nan 0.000 0.524 187 D N 0.658 121.013 120.400 -0.074 0.000 2.907 187 D HA -0.198 4.457 4.640 0.024 0.000 0.226 187 D C -0.256 176.002 176.300 -0.070 0.000 1.141 187 D CA 0.585 54.555 54.000 -0.051 0.000 0.779 187 D CB -0.938 39.840 40.800 -0.038 0.000 1.095 187 D HN 0.424 nan 8.370 nan 0.000 0.430 188 R N 0.276 120.738 120.500 -0.062 0.000 2.474 188 R HA 0.441 4.795 4.340 0.024 0.000 0.295 188 R C 0.719 176.944 176.300 -0.126 0.000 0.980 188 R CA -0.886 55.162 56.100 -0.087 0.000 0.934 188 R CB 1.596 31.865 30.300 -0.053 0.000 1.101 188 R HN 0.031 nan 8.270 nan 0.000 0.469 189 R N 1.502 121.891 120.500 -0.185 0.000 2.537 189 R HA -0.030 4.324 4.340 0.024 0.000 0.281 189 R C -0.561 175.658 176.300 -0.136 0.000 0.988 189 R CA 0.397 56.397 56.100 -0.167 0.000 1.077 189 R CB 0.442 30.661 30.300 -0.135 0.000 0.932 189 R HN 0.581 nan 8.270 nan 0.000 0.409 190 S N 2.268 117.863 115.700 -0.175 0.000 2.558 190 S HA -0.068 4.416 4.470 0.024 0.000 0.288 190 S C 1.468 175.754 174.600 -0.523 0.000 1.318 190 S CA 0.028 57.952 58.200 -0.460 0.000 1.056 190 S CB 1.351 64.035 63.200 -0.860 0.000 0.853 190 S HN 0.819 nan 8.310 nan 0.000 0.505 191 S N 2.009 117.459 115.700 -0.418 0.000 2.419 191 S HA -0.157 4.327 4.470 0.024 0.000 0.233 191 S C 1.288 175.826 174.600 -0.102 0.000 1.016 191 S CA 1.124 59.221 58.200 -0.171 0.000 0.974 191 S CB -0.672 62.516 63.200 -0.020 0.000 0.786 191 S HN 0.822 nan 8.310 nan 0.000 0.492 192 F N 1.297 121.301 119.950 0.091 0.000 2.776 192 F HA 0.510 5.050 4.527 0.022 0.000 0.300 192 F C 0.911 176.761 175.800 0.084 0.000 1.116 192 F CA -0.733 57.312 58.000 0.076 0.000 1.375 192 F CB -0.875 38.157 39.000 0.053 0.000 1.109 192 F HN 0.090 nan 8.300 nan 0.000 0.585 193 S N 1.667 117.306 115.700 -0.102 0.000 2.533 193 S HA 0.093 4.578 4.470 0.024 0.000 0.282 193 S C 0.242 174.941 174.600 0.166 0.000 1.304 193 S CA -0.423 57.841 58.200 0.106 0.000 1.063 193 S CB -0.362 62.891 63.200 0.089 0.000 0.881 193 S HN 0.500 nan 8.310 nan 0.000 0.493 194 N N 2.152 120.889 118.700 0.062 0.000 2.340 194 N HA 0.345 5.099 4.740 0.024 0.000 0.236 194 N C -0.536 174.986 175.510 0.020 0.000 1.296 194 N CA 0.281 53.270 53.050 -0.103 0.000 0.896 194 N CB 0.331 38.694 38.487 -0.205 0.000 1.127 194 N HN 0.732 nan 8.380 nan 0.000 0.442 195 Y N -2.330 118.008 120.300 0.064 0.000 3.071 195 Y HA 0.812 5.376 4.550 0.024 0.000 0.301 195 Y C 0.079 176.022 175.900 0.071 0.000 1.657 195 Y CA -0.840 57.313 58.100 0.087 0.000 1.078 195 Y CB 0.597 39.144 38.460 0.145 0.000 1.465 195 Y HN 0.700 nan 8.280 nan 0.000 0.496 196 G N -0.240 108.770 108.800 0.350 0.000 2.423 196 G HA2 0.145 4.120 3.960 0.024 0.000 0.684 196 G HA3 0.145 4.120 3.960 0.024 0.000 0.684 196 G C 0.232 175.205 174.900 0.122 0.000 1.309 196 G CA -0.196 45.025 45.100 0.201 0.000 0.950 196 G HN 1.528 nan 8.290 nan 0.000 0.587 197 S N -1.328 114.425 115.700 0.089 0.000 2.447 197 S HA -0.016 4.468 4.470 0.024 0.000 0.233 197 S C 2.239 176.862 174.600 0.040 0.000 1.006 197 S CA 2.012 60.245 58.200 0.054 0.000 0.957 197 S CB 0.289 63.515 63.200 0.045 0.000 0.773 197 S HN 1.786 nan 8.310 nan 0.000 0.507 198 V N 0.654 120.591 119.914 0.038 0.000 3.041 198 V HA 0.255 4.390 4.120 0.024 0.000 0.260 198 V C 0.579 176.678 176.094 0.008 0.000 1.105 198 V CA 0.323 62.640 62.300 0.027 0.000 1.125 198 V CB -0.620 31.226 31.823 0.038 0.000 0.730 198 V HN 0.395 nan 8.190 nan 0.000 0.479 199 L N 0.947 122.166 121.223 -0.006 0.000 2.485 199 L HA 0.124 4.479 4.340 0.024 0.000 0.275 199 L C 1.380 178.229 176.870 -0.035 0.000 1.207 199 L CA 1.017 55.818 54.840 -0.065 0.000 0.855 199 L CB 0.305 42.278 42.059 -0.145 0.000 1.114 199 L HN 0.240 nan 8.230 nan 0.000 0.485 200 D N 1.859 122.233 120.400 -0.045 0.000 2.380 200 D HA 0.221 4.876 4.640 0.024 0.000 0.212 200 D C 0.042 176.349 176.300 0.012 0.000 1.021 200 D CA 0.704 54.702 54.000 -0.003 0.000 0.884 200 D CB 1.148 41.954 40.800 0.010 0.000 1.001 200 D HN 0.281 nan 8.370 nan 0.000 0.506 201 I N -0.888 119.658 120.570 -0.040 0.000 2.897 201 I HA 0.262 4.447 4.170 0.024 0.000 0.299 201 I C -2.018 174.043 176.117 -0.093 0.000 1.527 201 I CA -0.645 60.675 61.300 0.033 0.000 0.979 201 I CB 1.897 39.931 38.000 0.057 0.000 1.360 201 I HN -0.350 nan 8.210 nan 0.000 0.495 202 F N 3.131 123.106 119.950 0.043 0.000 2.492 202 F HA 0.874 5.415 4.527 0.024 0.000 0.327 202 F C 0.734 176.550 175.800 0.026 0.000 1.079 202 F CA -0.038 57.986 58.000 0.039 0.000 0.967 202 F CB 2.181 41.201 39.000 0.033 0.000 1.169 202 F HN 0.497 nan 8.300 nan 0.000 0.472 203 G N 1.426 110.334 108.800 0.179 0.000 2.733 203 G HA2 0.622 4.596 3.960 0.024 0.000 0.288 203 G HA3 0.622 4.596 3.960 0.024 0.000 0.288 203 G C -3.252 171.632 174.900 -0.027 0.000 1.373 203 G CA -2.050 43.070 45.100 0.033 0.000 0.895 203 G HN 0.220 nan 8.290 nan 0.000 0.479 204 P HA 0.234 nan 4.420 nan 0.000 0.267 204 P C 0.552 177.747 177.300 -0.175 0.000 1.209 204 P CA 0.479 63.359 63.100 -0.367 0.000 0.763 204 P CB 1.291 32.270 31.700 -1.202 0.000 0.816 205 G N 1.705 110.606 108.800 0.168 0.000 3.581 205 G HA2 0.046 4.020 3.960 0.024 0.000 0.248 205 G HA3 0.046 4.020 3.960 0.024 0.000 0.248 205 G C -0.150 175.005 174.900 0.426 0.000 1.037 205 G CA 0.109 45.376 45.100 0.278 0.000 0.902 205 G HN 0.404 nan 8.290 nan 0.000 0.512 206 T N 2.153 117.007 114.554 0.500 0.000 2.749 206 T HA 0.446 4.810 4.350 0.024 0.000 0.287 206 T C 0.598 175.601 174.700 0.505 0.000 0.970 206 T CA 0.602 62.985 62.100 0.473 0.000 0.980 206 T CB 1.262 70.330 68.868 0.334 0.000 0.924 206 T HN 1.157 nan 8.240 nan 0.000 0.456 207 S N 2.937 118.845 115.700 0.346 0.000 3.667 207 S HA -0.138 4.347 4.470 0.024 0.000 0.405 207 S C -0.124 174.693 174.600 0.361 0.000 0.913 207 S CA -0.247 58.132 58.200 0.297 0.000 1.288 207 S CB -2.038 61.312 63.200 0.249 0.000 0.905 207 S HN 0.599 nan 8.310 nan 0.000 0.550 208 I N 2.089 122.803 120.570 0.241 0.000 2.312 208 I HA 0.443 4.627 4.170 0.024 0.000 0.290 208 I C 0.450 176.663 176.117 0.161 0.000 1.008 208 I CA -0.974 60.419 61.300 0.155 0.000 1.226 208 I CB 1.183 39.295 38.000 0.186 0.000 1.371 208 I HN 0.649 nan 8.210 nan 0.000 0.468 209 L N 6.610 127.857 121.223 0.041 0.000 2.319 209 L HA 0.459 4.814 4.340 0.024 0.000 0.280 209 L C 0.245 176.898 176.870 -0.362 0.000 1.099 209 L CA 1.017 55.809 54.840 -0.080 0.000 0.828 209 L CB 0.915 42.949 42.059 -0.042 0.000 1.150 209 L HN 0.748 nan 8.230 nan 0.000 0.442 210 S N 1.602 116.932 115.700 -0.618 0.000 2.727 210 S HA 0.608 5.092 4.470 0.024 0.000 0.278 210 S C -0.753 173.377 174.600 -0.784 0.000 1.186 210 S CA -0.096 57.528 58.200 -0.960 0.000 0.836 210 S CB 0.880 63.385 63.200 -1.159 0.000 1.186 210 S HN 0.879 nan 8.310 nan 0.000 0.499 211 T N 0.535 114.723 114.554 -0.611 0.000 2.903 211 T HA 0.356 4.721 4.350 0.024 0.000 0.314 211 T C -0.352 174.393 174.700 0.076 0.000 1.078 211 T CA -0.205 61.673 62.100 -0.370 0.000 1.114 211 T CB 0.321 68.766 68.868 -0.705 0.000 0.987 211 T HN 0.547 nan 8.240 nan 0.000 0.548 212 W N 2.460 123.748 121.300 -0.019 0.000 3.032 212 W HA 0.515 5.191 4.660 0.027 0.000 0.341 212 W C -0.447 176.169 176.519 0.161 0.000 1.202 212 W CA -1.698 55.700 57.345 0.088 0.000 1.132 212 W CB 1.633 31.137 29.460 0.074 0.000 1.465 212 W HN 0.932 nan 8.180 nan 0.000 0.576 213 I N 0.763 121.212 120.570 -0.202 0.000 2.938 213 I HA 0.521 4.706 4.170 0.024 0.000 0.285 213 I C 1.042 177.238 176.117 0.133 0.000 1.182 213 I CA 1.034 62.304 61.300 -0.050 0.000 1.388 213 I CB 0.362 38.234 38.000 -0.213 0.000 1.390 213 I HN 0.747 nan 8.210 nan 0.000 0.600 214 G N 2.471 111.316 108.800 0.075 0.000 2.136 214 G HA2 -0.020 3.955 3.960 0.024 0.000 0.242 214 G HA3 -0.020 3.955 3.960 0.024 0.000 0.242 214 G C 0.921 175.824 174.900 0.004 0.000 0.989 214 G CA 0.072 45.205 45.100 0.055 0.000 0.682 214 G HN 2.221 nan 8.290 nan 0.000 0.522 215 G N -1.287 107.471 108.800 -0.070 0.000 2.249 215 G HA2 0.115 4.090 3.960 0.024 0.000 0.273 215 G HA3 0.115 4.090 3.960 0.024 0.000 0.273 215 G C 0.777 175.579 174.900 -0.163 0.000 1.036 215 G CA 1.602 46.446 45.100 -0.427 0.000 0.824 215 G HN 2.389 nan 8.290 nan 0.000 0.504 216 S N -1.408 114.390 115.700 0.163 0.000 2.753 216 S HA 0.941 5.426 4.470 0.024 0.000 0.302 216 S C 0.046 174.816 174.600 0.283 0.000 1.104 216 S CA 0.448 58.769 58.200 0.201 0.000 0.968 216 S CB 2.403 65.709 63.200 0.175 0.000 1.278 216 S HN 1.714 nan 8.310 nan 0.000 0.549 217 T N -1.892 112.744 114.554 0.138 0.000 2.883 217 T HA 0.795 5.159 4.350 0.024 0.000 0.301 217 T C -0.925 173.744 174.700 -0.051 0.000 1.158 217 T CA -0.877 61.219 62.100 -0.007 0.000 1.007 217 T CB 1.810 70.572 68.868 -0.177 0.000 1.186 217 T HN 1.033 nan 8.240 nan 0.000 0.499 218 R N 0.217 120.663 120.500 -0.089 0.000 2.634 218 R HA 0.592 4.947 4.340 0.024 0.000 0.263 218 R C -1.732 174.538 176.300 -0.050 0.000 1.060 218 R CA -0.504 55.483 56.100 -0.188 0.000 0.898 218 R CB 1.975 31.948 30.300 -0.544 0.000 1.253 218 R HN 0.761 nan 8.270 nan 0.000 0.461 219 S N 3.779 119.425 115.700 -0.091 0.000 2.437 219 S HA 0.613 5.098 4.470 0.024 0.000 0.305 219 S C -0.379 174.165 174.600 -0.094 0.000 1.109 219 S CA -0.658 57.543 58.200 0.003 0.000 1.099 219 S CB 0.580 63.793 63.200 0.022 0.000 1.004 219 S HN 0.449 nan 8.310 nan 0.000 0.475 220 I N -0.540 119.965 120.570 -0.110 0.000 3.174 220 I HA 0.813 4.998 4.170 0.024 0.000 0.313 220 I C -0.678 175.406 176.117 -0.055 0.000 1.155 220 I CA -0.816 60.375 61.300 -0.183 0.000 0.977 220 I CB 2.263 40.043 38.000 -0.367 0.000 1.248 220 I HN 0.358 nan 8.210 nan 0.000 0.453 221 S N 0.454 116.114 115.700 -0.066 0.000 2.542 221 S HA 0.991 5.476 4.470 0.024 0.000 0.293 221 S C -0.303 174.176 174.600 -0.201 0.000 1.089 221 S CA -0.292 57.908 58.200 0.001 0.000 0.961 221 S CB 1.740 64.980 63.200 0.067 0.000 1.062 221 S HN 1.338 nan 8.310 nan 0.000 0.483 222 G N 0.372 109.132 108.800 -0.066 0.000 2.339 222 G HA2 0.280 4.255 3.960 0.024 0.000 0.302 222 G HA3 0.280 4.255 3.960 0.024 0.000 0.302 222 G C 0.355 175.398 174.900 0.238 0.000 1.425 222 G CA -0.001 44.983 45.100 -0.193 0.000 0.899 222 G HN 0.732 nan 8.290 nan 0.000 0.619 223 T N -1.894 112.826 114.554 0.278 0.000 2.962 223 T HA -0.025 4.340 4.350 0.024 0.000 0.270 223 T C 2.316 177.101 174.700 0.142 0.000 1.088 223 T CA 2.320 64.554 62.100 0.224 0.000 1.127 223 T CB -0.134 68.835 68.868 0.167 0.000 0.883 223 T HN 0.504 nan 8.240 nan 0.000 0.493 224 S N 1.232 117.006 115.700 0.123 0.000 2.400 224 S HA -0.020 4.464 4.470 0.024 0.000 0.232 224 S C 1.799 176.450 174.600 0.085 0.000 1.025 224 S CA 1.456 59.727 58.200 0.117 0.000 0.993 224 S CB -0.407 62.904 63.200 0.185 0.000 0.808 224 S HN 0.403 nan 8.310 nan 0.000 0.478 225 M N 0.643 120.315 119.600 0.119 0.000 2.334 225 M HA 0.241 4.735 4.480 0.024 0.000 0.266 225 M C 2.139 178.586 176.300 0.244 0.000 1.082 225 M CA 0.804 56.205 55.300 0.168 0.000 1.141 225 M CB -0.688 32.028 32.600 0.195 0.000 1.380 225 M HN 0.280 nan 8.290 nan 0.000 0.440 226 A N -0.648 122.294 122.820 0.203 0.000 1.897 226 A HA -0.110 4.225 4.320 0.024 0.000 0.215 226 A C 2.259 179.946 177.584 0.173 0.000 1.181 226 A CA 2.050 54.192 52.037 0.174 0.000 0.620 226 A CB -1.212 17.863 19.000 0.125 0.000 0.821 226 A HN 0.432 nan 8.150 nan 0.000 0.443 227 T N 0.993 115.621 114.554 0.124 0.000 2.665 227 T HA -0.108 4.256 4.350 0.024 0.000 0.268 227 T C -0.322 174.426 174.700 0.081 0.000 1.035 227 T CA 1.877 64.030 62.100 0.088 0.000 1.151 227 T CB -1.153 67.759 68.868 0.074 0.000 0.862 227 T HN 0.492 nan 8.240 nan 0.000 0.438 228 P HA -0.060 nan 4.420 nan 0.000 0.223 228 P C 1.211 178.483 177.300 -0.047 0.000 1.151 228 P CA 1.130 64.225 63.100 -0.010 0.000 0.787 228 P CB -0.179 31.484 31.700 -0.061 0.000 0.788 229 H N 0.127 119.172 119.070 -0.043 0.000 2.353 229 H HA -0.071 4.499 4.556 0.022 0.000 0.300 229 H C 1.990 177.303 175.328 -0.025 0.000 1.090 229 H CA 1.992 57.997 56.048 -0.072 0.000 1.327 229 H CB -0.452 29.253 29.762 -0.096 0.000 1.383 229 H HN 0.053 nan 8.280 nan 0.000 0.508 230 V N -0.951 119.047 119.914 0.140 0.000 2.453 230 V HA -0.009 4.125 4.120 0.024 0.000 0.247 230 V C 2.693 178.841 176.094 0.090 0.000 1.048 230 V CA 1.323 63.687 62.300 0.107 0.000 1.049 230 V CB -1.133 30.746 31.823 0.093 0.000 0.672 230 V HN 0.325 nan 8.190 nan 0.000 0.457 231 A N 1.595 124.457 122.820 0.070 0.000 1.902 231 A HA 0.017 4.352 4.320 0.024 0.000 0.217 231 A C 2.395 180.013 177.584 0.057 0.000 1.181 231 A CA 2.141 54.215 52.037 0.062 0.000 0.623 231 A CB -1.538 17.492 19.000 0.050 0.000 0.818 231 A HN 0.696 nan 8.150 nan 0.000 0.443 232 G N -0.386 108.431 108.800 0.028 0.000 2.418 232 G HA2 -0.117 3.858 3.960 0.024 0.000 0.217 232 G HA3 -0.117 3.858 3.960 0.024 0.000 0.217 232 G C 1.483 176.434 174.900 0.084 0.000 1.158 232 G CA 1.157 46.269 45.100 0.019 0.000 0.771 232 G HN 0.474 nan 8.290 nan 0.000 0.545 233 L N 1.387 122.668 121.223 0.096 0.000 2.046 233 L HA 0.143 4.497 4.340 0.024 0.000 0.208 233 L C 3.063 180.072 176.870 0.231 0.000 1.077 233 L CA 2.134 57.073 54.840 0.166 0.000 0.747 233 L CB -0.731 41.414 42.059 0.144 0.000 0.896 233 L HN 0.232 nan 8.230 nan 0.000 0.432 234 A N -0.412 122.507 122.820 0.165 0.000 1.883 234 A HA -0.150 4.185 4.320 0.024 0.000 0.217 234 A C 2.476 180.134 177.584 0.124 0.000 1.186 234 A CA 2.035 54.158 52.037 0.143 0.000 0.624 234 A CB -1.298 17.768 19.000 0.111 0.000 0.822 234 A HN 0.582 nan 8.150 nan 0.000 0.444 235 A N -1.394 121.496 122.820 0.116 0.000 1.908 235 A HA -0.177 4.158 4.320 0.024 0.000 0.218 235 A C 2.169 179.819 177.584 0.110 0.000 1.181 235 A CA 1.851 53.942 52.037 0.091 0.000 0.627 235 A CB -0.920 18.122 19.000 0.069 0.000 0.818 235 A HN 0.831 nan 8.150 nan 0.000 0.445 236 Y N 0.496 120.818 120.300 0.037 0.000 2.145 236 Y HA -0.168 4.399 4.550 0.027 0.000 0.286 236 Y C 1.921 177.852 175.900 0.052 0.000 1.145 236 Y CA 2.024 60.154 58.100 0.051 0.000 1.148 236 Y CB -0.285 38.221 38.460 0.076 0.000 0.981 236 Y HN 0.215 nan 8.280 nan 0.000 0.507 237 L N -0.676 120.589 121.223 0.070 0.000 2.109 237 L HA -0.211 4.144 4.340 0.024 0.000 0.207 237 L C 2.500 179.302 176.870 -0.114 0.000 1.086 237 L CA 1.382 56.197 54.840 -0.041 0.000 0.760 237 L CB -0.494 41.640 42.059 0.125 0.000 0.910 237 L HN 0.307 nan 8.230 nan 0.000 0.437 238 M N -0.616 118.950 119.600 -0.057 0.000 2.117 238 M HA -0.187 4.308 4.480 0.024 0.000 0.262 238 M C 2.484 178.736 176.300 -0.081 0.000 1.065 238 M CA 2.267 57.528 55.300 -0.065 0.000 1.114 238 M CB -0.525 32.065 32.600 -0.018 0.000 1.361 238 M HN 0.341 nan 8.290 nan 0.000 0.408 239 T N -0.369 114.133 114.554 -0.086 0.000 2.962 239 T HA -0.074 4.291 4.350 0.024 0.000 0.270 239 T C 1.542 176.165 174.700 -0.129 0.000 1.088 239 T CA 0.803 62.849 62.100 -0.090 0.000 1.127 239 T CB -0.035 68.795 68.868 -0.063 0.000 0.883 239 T HN 0.149 nan 8.240 nan 0.000 0.493 240 L N 1.163 122.269 121.223 -0.196 0.000 2.478 240 L HA 0.369 4.724 4.340 0.024 0.000 0.223 240 L C 2.175 178.964 176.870 -0.135 0.000 1.140 240 L CA 1.214 55.941 54.840 -0.188 0.000 0.842 240 L CB -1.127 40.770 42.059 -0.270 0.000 0.953 240 L HN 0.677 nan 8.230 nan 0.000 0.452 241 G N -1.046 107.675 108.800 -0.130 0.000 2.143 241 G HA2 -0.315 3.659 3.960 0.024 0.000 0.248 241 G HA3 -0.315 3.659 3.960 0.024 0.000 0.248 241 G C 1.338 176.144 174.900 -0.156 0.000 0.991 241 G CA 0.583 45.614 45.100 -0.116 0.000 0.689 241 G HN 0.262 nan 8.290 nan 0.000 0.522 242 K N -0.634 119.632 120.400 -0.224 0.000 2.228 242 K HA 0.141 4.475 4.320 0.024 0.000 0.202 242 K C 1.216 177.490 176.600 -0.544 0.000 1.051 242 K CA 1.429 57.496 56.287 -0.365 0.000 0.960 242 K CB 0.154 32.390 32.500 -0.440 0.000 0.743 242 K HN 0.524 nan 8.250 nan 0.000 0.458 243 T N -0.519 113.797 114.554 -0.396 0.000 2.711 243 T HA 0.285 4.650 4.350 0.024 0.000 0.302 243 T C -1.361 173.251 174.700 -0.147 0.000 1.373 243 T CA -0.564 61.342 62.100 -0.324 0.000 1.000 243 T CB 1.635 70.252 68.868 -0.419 0.000 1.483 243 T HN 0.234 nan 8.240 nan 0.000 0.499 244 T N -0.862 113.645 114.554 -0.079 0.000 2.888 244 T HA 0.760 5.125 4.350 0.024 0.000 0.288 244 T C 1.538 176.235 174.700 -0.005 0.000 1.063 244 T CA -0.006 62.072 62.100 -0.035 0.000 1.010 244 T CB 1.073 69.927 68.868 -0.024 0.000 1.214 244 T HN 0.775 nan 8.240 nan 0.000 0.533 245 A N 0.588 123.412 122.820 0.006 0.000 1.908 245 A HA 0.199 4.534 4.320 0.024 0.000 0.218 245 A C 2.556 180.154 177.584 0.024 0.000 1.181 245 A CA 2.080 54.130 52.037 0.021 0.000 0.627 245 A CB -1.569 17.444 19.000 0.022 0.000 0.818 245 A HN 1.337 nan 8.150 nan 0.000 0.445 246 A N -0.204 122.626 122.820 0.017 0.000 1.972 246 A HA -0.005 4.330 4.320 0.024 0.000 0.219 246 A C 2.162 179.765 177.584 0.032 0.000 1.169 246 A CA 2.122 54.171 52.037 0.020 0.000 0.635 246 A CB -0.519 18.489 19.000 0.013 0.000 0.810 246 A HN 1.099 nan 8.150 nan 0.000 0.446 247 S N -2.019 113.703 115.700 0.037 0.000 2.650 247 S HA 0.564 5.049 4.470 0.024 0.000 0.240 247 S C 1.486 176.146 174.600 0.101 0.000 1.007 247 S CA 0.567 58.804 58.200 0.062 0.000 0.984 247 S CB 0.247 63.481 63.200 0.056 0.000 0.910 247 S HN 0.681 nan 8.310 nan 0.000 0.509 248 A N 1.005 123.876 122.820 0.086 0.000 1.902 248 A HA -0.065 4.269 4.320 0.024 0.000 0.217 248 A C 2.353 180.035 177.584 0.162 0.000 1.181 248 A CA 1.384 53.498 52.037 0.128 0.000 0.623 248 A CB -1.435 17.619 19.000 0.090 0.000 0.818 248 A HN 0.712 nan 8.150 nan 0.000 0.443 249 c N -0.445 118.223 118.600 0.113 0.000 2.429 249 c HA -0.073 4.511 4.570 0.024 0.000 0.277 249 c C 2.852 177.003 174.090 0.101 0.000 1.262 249 c CA 1.431 57.819 56.329 0.097 0.000 1.733 249 c CB -1.165 41.385 42.510 0.067 0.000 2.010 249 c HN 0.681 nan 8.230 nan 0.000 0.483 250 R N -1.118 119.443 120.500 0.103 0.000 2.073 250 R HA -0.184 4.170 4.340 0.024 0.000 0.234 250 R C 2.309 178.678 176.300 0.115 0.000 1.134 250 R CA 2.216 58.372 56.100 0.094 0.000 0.952 250 R CB -1.071 29.282 30.300 0.089 0.000 0.850 250 R HN 0.733 nan 8.270 nan 0.000 0.433 251 Y N 1.502 121.831 120.300 0.047 0.000 2.165 251 Y HA -0.193 4.371 4.550 0.024 0.000 0.286 251 Y C 2.091 178.032 175.900 0.068 0.000 1.155 251 Y CA 2.185 60.317 58.100 0.053 0.000 1.164 251 Y CB -0.118 38.371 38.460 0.048 0.000 0.978 251 Y HN 0.047 nan 8.280 nan 0.000 0.513 252 I N -0.171 120.470 120.570 0.119 0.000 2.394 252 I HA -0.227 3.958 4.170 0.024 0.000 0.251 252 I C 2.617 178.743 176.117 0.014 0.000 1.136 252 I CA 0.986 62.323 61.300 0.061 0.000 1.425 252 I CB -0.888 37.200 38.000 0.146 0.000 1.079 252 I HN 0.277 nan 8.210 nan 0.000 0.425 253 A N 0.934 123.771 122.820 0.028 0.000 1.930 253 A HA -0.193 4.142 4.320 0.024 0.000 0.217 253 A C 1.935 179.514 177.584 -0.008 0.000 1.175 253 A CA 1.811 53.865 52.037 0.028 0.000 0.627 253 A CB -0.477 18.546 19.000 0.039 0.000 0.815 253 A HN 0.311 nan 8.150 nan 0.000 0.443 254 D N -0.469 119.897 120.400 -0.057 0.000 2.178 254 D HA -0.082 4.572 4.640 0.024 0.000 0.202 254 D C 1.866 178.097 176.300 -0.114 0.000 0.974 254 D CA 1.909 55.860 54.000 -0.080 0.000 0.841 254 D CB -0.280 40.460 40.800 -0.099 0.000 0.953 254 D HN 0.615 nan 8.370 nan 0.000 0.478 255 T N -2.450 111.991 114.554 -0.189 0.000 3.092 255 T HA 0.541 4.905 4.350 0.024 0.000 0.258 255 T C 0.761 175.497 174.700 0.060 0.000 1.031 255 T CA -0.288 61.730 62.100 -0.138 0.000 0.925 255 T CB 0.287 68.932 68.868 -0.373 0.000 1.036 255 T HN 0.050 nan 8.240 nan 0.000 0.544 256 A N 1.768 124.626 122.820 0.064 0.000 2.386 256 A HA 0.424 4.758 4.320 0.024 0.000 0.246 256 A C 0.202 177.850 177.584 0.106 0.000 1.089 256 A CA -0.555 51.562 52.037 0.133 0.000 0.790 256 A CB -0.279 18.779 19.000 0.097 0.000 1.042 256 A HN 0.605 nan 8.150 nan 0.000 0.497 257 N N 0.564 119.298 118.700 0.058 0.000 2.475 257 N HA 0.248 5.003 4.740 0.024 0.000 0.267 257 N C -0.670 174.831 175.510 -0.016 0.000 1.169 257 N CA 0.257 53.270 53.050 -0.063 0.000 0.947 257 N CB 0.568 38.960 38.487 -0.158 0.000 1.061 257 N HN 0.484 nan 8.380 nan 0.000 0.466 258 K N 1.296 121.681 120.400 -0.024 0.000 2.244 258 K HA 0.367 4.701 4.320 0.024 0.000 0.260 258 K C 0.583 177.167 176.600 -0.026 0.000 0.951 258 K CA -0.754 55.526 56.287 -0.012 0.000 0.826 258 K CB 1.856 34.355 32.500 -0.002 0.000 1.108 258 K HN 0.741 nan 8.250 nan 0.000 0.433 259 G N 2.614 111.396 108.800 -0.030 0.000 2.143 259 G HA2 -0.245 3.729 3.960 0.024 0.000 0.248 259 G HA3 -0.245 3.729 3.960 0.024 0.000 0.248 259 G C 0.273 175.142 174.900 -0.050 0.000 0.991 259 G CA 0.334 45.411 45.100 -0.038 0.000 0.689 259 G HN 0.702 nan 8.290 nan 0.000 0.522 260 D N -0.231 120.133 120.400 -0.060 0.000 2.249 260 D HA 0.140 4.794 4.640 0.024 0.000 0.205 260 D C 1.741 177.993 176.300 -0.081 0.000 0.962 260 D CA 0.446 54.408 54.000 -0.064 0.000 0.860 260 D CB 0.112 40.875 40.800 -0.062 0.000 0.955 260 D HN 0.553 nan 8.370 nan 0.000 0.505 261 L N 0.574 121.725 121.223 -0.120 0.000 2.399 261 L HA 0.285 4.639 4.340 0.024 0.000 0.266 261 L C 0.789 177.569 176.870 -0.150 0.000 1.114 261 L CA -0.512 54.224 54.840 -0.173 0.000 0.804 261 L CB 1.396 43.260 42.059 -0.326 0.000 1.146 261 L HN -0.100 nan 8.230 nan 0.000 0.451 262 S N 0.345 115.960 115.700 -0.140 0.000 2.704 262 S HA 0.433 4.918 4.470 0.024 0.000 0.305 262 S C 0.212 174.735 174.600 -0.130 0.000 1.107 262 S CA -0.547 57.587 58.200 -0.110 0.000 0.993 262 S CB 1.689 64.843 63.200 -0.077 0.000 1.110 262 S HN 0.753 nan 8.310 nan 0.000 0.534 263 N N -0.723 117.914 118.700 -0.104 0.000 2.829 263 N HA -0.125 4.630 4.740 0.024 0.000 0.250 263 N C -0.981 174.451 175.510 -0.131 0.000 1.090 263 N CA 0.619 53.605 53.050 -0.107 0.000 0.781 263 N CB -1.514 36.911 38.487 -0.102 0.000 1.124 263 N HN 0.673 nan 8.380 nan 0.000 0.559 264 I N 1.701 122.194 120.570 -0.129 0.000 2.301 264 I HA 0.328 4.513 4.170 0.024 0.000 0.292 264 I C -1.512 174.561 176.117 -0.074 0.000 1.046 264 I CA -1.612 59.619 61.300 -0.115 0.000 1.282 264 I CB 0.232 38.151 38.000 -0.134 0.000 1.409 264 I HN 0.003 nan 8.210 nan 0.000 0.484 265 P HA 0.095 nan 4.420 nan 0.000 0.268 265 P C -0.239 177.079 177.300 0.029 0.000 1.205 265 P CA -0.328 62.719 63.100 -0.089 0.000 0.771 265 P CB 0.375 31.902 31.700 -0.288 0.000 0.858 266 F N 1.980 121.908 119.950 -0.036 0.000 2.623 266 F HA 0.260 4.801 4.527 0.024 0.000 0.383 266 F C 1.628 177.447 175.800 0.032 0.000 1.077 266 F CA 2.201 60.200 58.000 -0.001 0.000 1.268 266 F CB -0.126 38.873 39.000 -0.002 0.000 1.053 266 F HN 0.680 nan 8.300 nan 0.000 0.571 267 G N 2.763 111.266 108.800 -0.495 0.000 2.213 267 G HA2 -0.217 3.757 3.960 0.024 0.000 0.226 267 G HA3 -0.217 3.757 3.960 0.024 0.000 0.226 267 G C 0.221 175.076 174.900 -0.075 0.000 0.992 267 G CA 0.029 44.997 45.100 -0.221 0.000 0.632 267 G HN 0.836 nan 8.290 nan 0.000 0.511 268 T N 1.690 116.225 114.554 -0.031 0.000 2.829 268 T HA 0.598 4.963 4.350 0.024 0.000 0.282 268 T C 0.730 175.467 174.700 0.061 0.000 0.990 268 T CA 0.112 62.261 62.100 0.083 0.000 1.028 268 T CB 2.244 71.237 68.868 0.208 0.000 0.951 268 T HN 1.383 nan 8.240 nan 0.000 0.460 269 V N 1.888 121.870 119.914 0.113 0.000 2.872 269 V HA 0.252 4.386 4.120 0.024 0.000 0.307 269 V C 0.342 176.535 176.094 0.166 0.000 1.072 269 V CA -0.413 61.953 62.300 0.108 0.000 1.148 269 V CB 0.139 32.031 31.823 0.115 0.000 0.954 269 V HN 0.971 nan 8.190 nan 0.000 0.490 270 N N 3.566 122.304 118.700 0.065 0.000 3.112 270 N HA 0.584 5.339 4.740 0.024 0.000 0.270 270 N C -1.175 174.354 175.510 0.032 0.000 1.385 270 N CA -0.472 52.578 53.050 -0.000 0.000 0.986 270 N CB 0.156 38.614 38.487 -0.048 0.000 1.261 270 N HN 0.787 nan 8.380 nan 0.000 0.495 271 L N 2.174 123.470 121.223 0.122 0.000 2.438 271 L HA 0.521 4.876 4.340 0.024 0.000 0.270 271 L C -1.312 175.668 176.870 0.183 0.000 0.972 271 L CA -0.984 53.929 54.840 0.123 0.000 0.831 271 L CB 2.007 44.139 42.059 0.123 0.000 1.273 271 L HN 0.217 nan 8.230 nan 0.000 0.405 272 L N 3.086 124.381 121.223 0.120 0.000 2.333 272 L HA 0.791 5.146 4.340 0.024 0.000 0.280 272 L C 0.287 177.245 176.870 0.146 0.000 1.004 272 L CA -0.143 54.779 54.840 0.137 0.000 0.820 272 L CB 1.691 43.792 42.059 0.070 0.000 1.247 272 L HN 0.705 nan 8.230 nan 0.000 0.416 273 A N 4.222 127.136 122.820 0.155 0.000 2.565 273 A HA 0.288 4.622 4.320 0.024 0.000 0.237 273 A C -1.170 176.561 177.584 0.244 0.000 1.053 273 A CA 0.563 52.701 52.037 0.168 0.000 0.755 273 A CB -0.366 18.713 19.000 0.132 0.000 0.980 273 A HN 0.782 nan 8.150 nan 0.000 0.506 274 Y N 2.584 122.936 120.300 0.086 0.000 2.479 274 Y HA 0.389 4.953 4.550 0.023 0.000 0.338 274 Y C 0.364 176.349 175.900 0.141 0.000 1.055 274 Y CA -1.498 56.664 58.100 0.103 0.000 1.023 274 Y CB 1.368 39.877 38.460 0.081 0.000 1.287 274 Y HN 0.698 nan 8.280 nan 0.000 0.447 275 N N 2.811 121.389 118.700 -0.204 0.000 2.412 275 N HA -0.036 4.719 4.740 0.024 0.000 0.184 275 N C -0.449 174.902 175.510 -0.265 0.000 1.101 275 N CA 0.961 53.950 53.050 -0.101 0.000 0.881 275 N CB -0.226 38.277 38.487 0.026 0.000 0.969 275 N HN 0.768 nan 8.380 nan 0.000 0.459 276 N N -0.375 117.715 118.700 -1.017 0.000 2.725 276 N HA -0.269 4.486 4.740 0.024 0.000 0.249 276 N C -1.219 174.188 175.510 -0.171 0.000 1.103 276 N CA 0.451 53.110 53.050 -0.652 0.000 0.707 276 N CB -1.668 36.673 38.487 -0.242 0.000 1.043 276 N HN 0.539 nan 8.380 nan 0.000 0.553 277 Y N 1.018 121.223 120.300 -0.158 0.000 2.425 277 Y HA 0.323 4.888 4.550 0.025 0.000 0.331 277 Y C 0.535 176.422 175.900 -0.022 0.000 1.157 277 Y CA 0.592 58.688 58.100 -0.006 0.000 1.372 277 Y CB 0.565 39.058 38.460 0.056 0.000 1.253 277 Y HN 0.226 nan 8.280 nan 0.000 0.536 278 Q N 5.731 124.992 119.800 -0.899 0.000 2.490 278 Q HA 0.727 5.081 4.340 0.024 0.000 0.255 278 Q C 0.222 175.757 176.000 -0.775 0.000 0.997 278 Q CA -0.497 54.947 55.803 -0.598 0.000 0.709 278 Q CB 0.527 29.115 28.738 -0.249 0.000 1.255 278 Q HN 1.390 nan 8.270 nan 0.000 0.486 279 A N 0.000 122.504 122.820 -0.527 0.000 2.254 279 A HA 0.000 4.335 4.320 0.024 0.000 0.244 279 A CA 0.000 51.940 52.037 -0.163 0.000 0.836 279 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486