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 1qdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WPNcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHSNXXV DATA SEQUENCE NVEVSAEDML TccGGEcGDG cNGGEPSGAW NFWTKKGLVS GGLYNSHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK TcEPGYSPSY KEDKHFGcSS DATA SEQUENCE YSVANNEKEI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VSGEIMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEIVAGM DATA SEQUENCE PcT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.020 0.000 1.165 1 L CA 0.000 54.690 54.840 -0.251 0.000 0.813 1 L CB 0.000 41.913 42.059 -0.243 0.000 0.961 2 P HA 0.118 nan 4.420 nan 0.000 0.270 2 P C 0.344 177.822 177.300 0.297 0.000 1.227 2 P CA -0.220 62.983 63.100 0.171 0.000 0.788 2 P CB 1.072 32.879 31.700 0.178 0.000 0.926 3 E N -0.207 120.093 120.200 0.166 0.000 2.274 3 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 3 E C -0.202 176.495 176.600 0.162 0.000 0.996 3 E CA 0.523 57.017 56.400 0.156 0.000 0.840 3 E CB 0.231 29.961 29.700 0.050 0.000 0.772 3 E HN 0.436 nan 8.360 nan 0.000 0.491 4 S N -1.153 114.536 115.700 -0.019 0.000 2.588 4 S HA 0.602 5.071 4.470 -0.002 0.000 0.275 4 S C -1.370 172.916 174.600 -0.523 0.000 1.130 4 S CA -0.713 57.303 58.200 -0.306 0.000 0.855 4 S CB 1.952 65.053 63.200 -0.165 0.000 1.116 4 S HN 0.253 nan 8.310 nan 0.000 0.472 5 F N 1.777 121.151 119.950 -0.960 0.000 2.652 5 F HA 0.445 4.970 4.527 -0.002 0.000 0.320 5 F C -2.316 173.167 175.800 -0.528 0.000 1.115 5 F CA -0.436 57.067 58.000 -0.828 0.000 1.053 5 F CB 1.392 39.547 39.000 -1.409 0.000 1.297 5 F HN 0.546 nan 8.300 nan 0.000 0.471 6 D N 4.435 124.448 120.400 -0.645 0.000 2.542 6 D HA 0.495 5.134 4.640 -0.002 0.000 0.252 6 D C 0.429 176.408 176.300 -0.536 0.000 1.222 6 D CA 0.198 53.978 54.000 -0.367 0.000 0.895 6 D CB 2.109 42.753 40.800 -0.260 0.000 1.207 6 D HN 0.745 nan 8.370 nan 0.000 0.558 7 A N 4.430 127.136 122.820 -0.190 0.000 2.070 7 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 7 A C 1.988 179.620 177.584 0.079 0.000 1.159 7 A CA 1.067 53.136 52.037 0.053 0.000 0.656 7 A CB -0.176 19.154 19.000 0.550 0.000 0.800 7 A HN 0.641 nan 8.150 nan 0.000 0.453 8 R N -0.435 120.063 120.500 -0.003 0.000 2.105 8 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 8 R C 1.949 178.210 176.300 -0.064 0.000 1.135 8 R CA 1.770 57.867 56.100 -0.004 0.000 0.967 8 R CB -0.246 30.021 30.300 -0.055 0.000 0.861 8 R HN 0.677 nan 8.270 nan 0.000 0.442 9 E N -0.193 119.900 120.200 -0.179 0.000 2.170 9 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 9 E C 2.090 178.524 176.600 -0.275 0.000 0.981 9 E CA 0.472 56.745 56.400 -0.212 0.000 0.830 9 E CB 0.243 29.791 29.700 -0.254 0.000 0.775 9 E HN 0.246 nan 8.360 nan 0.000 0.470 10 Q N -0.653 118.883 119.800 -0.439 0.000 2.137 10 Q HA -0.069 4.270 4.340 -0.002 0.000 0.198 10 Q C 0.297 175.956 176.000 -0.567 0.000 0.960 10 Q CA 0.751 56.155 55.803 -0.665 0.000 0.847 10 Q CB 0.338 28.357 28.738 -1.198 0.000 0.915 10 Q HN 0.354 nan 8.270 nan 0.000 0.448 11 W N 1.614 122.833 121.300 -0.136 0.000 2.286 11 W HA 0.266 4.925 4.660 -0.002 0.000 0.296 11 W C -1.935 174.544 176.519 -0.067 0.000 0.911 11 W CA -1.992 55.304 57.345 -0.082 0.000 1.761 11 W CB 0.775 30.200 29.460 -0.059 0.000 1.820 11 W HN 0.088 nan 8.180 nan 0.000 0.403 12 P HA -0.164 nan 4.420 nan 0.000 0.219 12 P C 0.816 178.152 177.300 0.060 0.000 1.146 12 P CA 1.744 64.871 63.100 0.045 0.000 0.808 12 P CB 0.378 32.080 31.700 0.003 0.000 0.779 13 N N -1.941 116.809 118.700 0.083 0.000 2.461 13 N HA 0.012 4.750 4.740 -0.002 0.000 0.188 13 N C -0.430 175.110 175.510 0.050 0.000 1.134 13 N CA 0.186 53.273 53.050 0.061 0.000 0.878 13 N CB -0.176 38.349 38.487 0.063 0.000 0.972 13 N HN 0.081 nan 8.380 nan 0.000 0.456 14 c N 1.886 120.524 118.600 0.062 0.000 2.566 14 c HA 0.268 4.836 4.570 -0.002 0.000 0.300 14 c C -1.173 172.933 174.090 0.027 0.000 1.147 14 c CA -1.420 54.919 56.329 0.017 0.000 1.644 14 c CB 0.353 42.845 42.510 -0.031 0.000 1.691 14 c HN 0.327 nan 8.230 nan 0.000 0.440 15 P HA -0.109 nan 4.420 nan 0.000 0.228 15 P C 1.378 178.695 177.300 0.027 0.000 1.151 15 P CA 1.374 64.492 63.100 0.031 0.000 0.770 15 P CB -0.143 31.572 31.700 0.026 0.000 0.786 16 T N -1.724 112.830 114.554 0.001 0.000 2.881 16 T HA -0.095 4.254 4.350 -0.002 0.000 0.270 16 T C 1.912 176.624 174.700 0.021 0.000 1.068 16 T CA 0.743 62.835 62.100 -0.013 0.000 1.131 16 T CB -1.187 67.643 68.868 -0.063 0.000 0.871 16 T HN 0.116 nan 8.240 nan 0.000 0.479 17 I N 0.795 121.391 120.570 0.044 0.000 2.614 17 I HA -0.074 4.095 4.170 -0.002 0.000 0.258 17 I C 2.389 178.612 176.117 0.177 0.000 1.189 17 I CA 1.144 62.503 61.300 0.097 0.000 1.462 17 I CB -0.306 37.760 38.000 0.109 0.000 1.092 17 I HN 0.252 nan 8.210 nan 0.000 0.442 18 K N 0.521 121.015 120.400 0.157 0.000 2.379 18 K HA 0.109 4.427 4.320 -0.002 0.000 0.194 18 K C 0.339 177.095 176.600 0.260 0.000 1.031 18 K CA 0.137 56.560 56.287 0.226 0.000 1.037 18 K CB 0.156 32.733 32.500 0.128 0.000 0.824 18 K HN 0.345 nan 8.250 nan 0.000 0.516 19 E N 1.114 121.401 120.200 0.144 0.000 2.373 19 E HA 0.156 4.505 4.350 -0.002 0.000 0.263 19 E C -0.437 176.178 176.600 0.025 0.000 1.073 19 E CA -0.097 56.354 56.400 0.085 0.000 0.894 19 E CB 0.977 30.696 29.700 0.032 0.000 1.008 19 E HN -0.043 nan 8.360 nan 0.000 0.420 20 I N 2.868 123.436 120.570 -0.004 0.000 2.418 20 I HA 0.275 4.444 4.170 -0.002 0.000 0.287 20 I C 0.274 176.382 176.117 -0.014 0.000 1.008 20 I CA -0.406 60.843 61.300 -0.086 0.000 1.104 20 I CB 1.391 39.330 38.000 -0.102 0.000 1.264 20 I HN 0.424 nan 8.210 nan 0.000 0.438 21 R N 2.916 123.414 120.500 -0.004 0.000 2.527 21 R HA 0.464 4.803 4.340 -0.002 0.000 0.243 21 R C -0.520 175.767 176.300 -0.022 0.000 1.206 21 R CA -0.697 55.435 56.100 0.053 0.000 1.134 21 R CB 0.833 31.251 30.300 0.196 0.000 1.347 21 R HN 0.425 nan 8.270 nan 0.000 0.580 22 D N 0.388 120.759 120.400 -0.048 0.000 2.542 22 D HA 0.027 4.665 4.640 -0.002 0.000 0.252 22 D C 0.063 176.125 176.300 -0.395 0.000 1.222 22 D CA -0.344 53.573 54.000 -0.137 0.000 0.895 22 D CB 1.476 42.308 40.800 0.054 0.000 1.207 22 D HN 0.578 nan 8.370 nan 0.000 0.558 23 Q N 2.646 121.981 119.800 -0.775 0.000 2.541 23 Q HA 0.162 4.501 4.340 -0.002 0.000 0.215 23 Q C 1.073 177.031 176.000 -0.070 0.000 0.977 23 Q CA 0.464 55.692 55.803 -0.957 0.000 0.934 23 Q CB -0.091 28.134 28.738 -0.855 0.000 0.988 23 Q HN 0.560 nan 8.270 nan 0.000 0.521 24 G N 1.065 109.916 108.800 0.085 0.000 2.645 24 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.246 24 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.246 24 G C -0.459 174.438 174.900 -0.005 0.000 1.322 24 G CA -0.143 44.997 45.100 0.067 0.000 0.898 24 G HN 0.322 nan 8.290 nan 0.000 0.573 25 S N -0.022 115.623 115.700 -0.092 0.000 4.087 25 S HA 0.468 4.937 4.470 -0.002 0.000 0.213 25 S C -0.034 174.536 174.600 -0.051 0.000 1.415 25 S CA 0.473 58.600 58.200 -0.122 0.000 0.893 25 S CB -0.336 62.770 63.200 -0.158 0.000 1.529 25 S HN 1.468 nan 8.310 nan 0.000 0.457 26 c N 1.153 119.753 118.600 0.001 0.000 2.931 26 c HA 0.645 5.214 4.570 -0.002 0.000 0.370 26 c C 0.813 174.949 174.090 0.076 0.000 1.071 26 c CA -0.688 55.671 56.329 0.050 0.000 1.266 26 c CB 0.539 43.109 42.510 0.100 0.000 1.691 26 c HN 0.675 nan 8.230 nan 0.000 0.511 27 G N 3.635 112.499 108.800 0.106 0.000 3.401 27 G HA2 0.303 4.261 3.960 -0.002 0.000 0.251 27 G HA3 0.303 4.261 3.960 -0.002 0.000 0.251 27 G C 0.847 175.891 174.900 0.240 0.000 0.960 27 G CA 0.521 45.715 45.100 0.156 0.000 1.900 27 G HN 1.370 nan 8.290 nan 0.000 0.645 28 S N -1.108 114.669 115.700 0.129 0.000 2.572 28 S HA -0.064 4.404 4.470 -0.002 0.000 0.228 28 S C 2.213 176.698 174.600 -0.193 0.000 0.963 28 S CA 0.257 58.437 58.200 -0.034 0.000 0.939 28 S CB -0.799 62.464 63.200 0.105 0.000 0.804 28 S HN 0.781 nan 8.310 nan 0.000 0.480 29 C N 1.613 120.905 119.300 -0.015 0.000 2.403 29 C HA -0.084 4.374 4.460 -0.002 0.000 0.277 29 C C 2.695 177.651 174.990 -0.057 0.000 1.248 29 C CA 0.619 59.629 59.018 -0.014 0.000 1.762 29 C CB -2.036 25.788 27.740 0.141 0.000 2.014 29 C HN 0.876 nan 8.230 nan 0.000 0.486 30 W N 2.344 123.672 121.300 0.045 0.000 2.342 30 W HA -0.009 4.649 4.660 -0.004 0.000 0.297 30 W C 2.155 178.678 176.519 0.005 0.000 1.213 30 W CA 1.546 58.904 57.345 0.022 0.000 1.251 30 W CB -1.461 28.011 29.460 0.020 0.000 1.136 30 W HN 0.507 nan 8.180 nan 0.000 0.526 31 A N 0.556 122.703 122.820 -1.122 0.000 1.898 31 A HA 0.008 4.327 4.320 -0.002 0.000 0.214 31 A C 1.892 179.100 177.584 -0.627 0.000 1.183 31 A CA 1.064 52.418 52.037 -1.138 0.000 0.622 31 A CB -1.336 16.777 19.000 -1.478 0.000 0.824 31 A HN 0.160 nan 8.150 nan 0.000 0.444 32 F N 0.676 120.291 119.950 -0.558 0.000 2.102 32 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 32 F C 2.684 178.294 175.800 -0.318 0.000 1.105 32 F CA 1.515 59.269 58.000 -0.409 0.000 1.239 32 F CB -0.833 37.954 39.000 -0.355 0.000 0.991 32 F HN 0.281 nan 8.300 nan 0.000 0.474 33 G N -0.777 107.978 108.800 -0.075 0.000 2.450 33 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.220 33 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.220 33 G C 1.830 176.678 174.900 -0.087 0.000 1.130 33 G CA 0.892 45.956 45.100 -0.060 0.000 0.760 33 G HN 0.491 nan 8.290 nan 0.000 0.557 34 A N 0.607 123.309 122.820 -0.197 0.000 1.855 34 A HA 0.061 4.379 4.320 -0.002 0.000 0.215 34 A C 2.706 179.846 177.584 -0.739 0.000 1.191 34 A CA 2.587 54.314 52.037 -0.517 0.000 0.613 34 A CB -0.924 17.700 19.000 -0.627 0.000 0.829 34 A HN 0.875 nan 8.150 nan 0.000 0.442 35 V N -1.842 117.689 119.914 -0.638 0.000 2.626 35 V HA -0.183 3.936 4.120 -0.002 0.000 0.252 35 V C 1.850 177.638 176.094 -0.509 0.000 1.067 35 V CA 2.208 64.122 62.300 -0.643 0.000 1.081 35 V CB -1.051 30.395 31.823 -0.629 0.000 0.686 35 V HN 0.596 nan 8.190 nan 0.000 0.468 36 E N 1.730 121.697 120.200 -0.388 0.000 2.028 36 E HA -0.043 4.306 4.350 -0.002 0.000 0.191 36 E C 2.395 178.866 176.600 -0.215 0.000 0.988 36 E CA 1.435 57.684 56.400 -0.251 0.000 0.799 36 E CB -0.468 29.140 29.700 -0.155 0.000 0.755 36 E HN 0.667 nan 8.360 nan 0.000 0.447 37 A N 0.887 123.604 122.820 -0.172 0.000 2.015 37 A HA -0.113 4.205 4.320 -0.002 0.000 0.219 37 A C 2.125 179.602 177.584 -0.178 0.000 1.163 37 A CA 0.832 52.837 52.037 -0.052 0.000 0.646 37 A CB -0.500 18.631 19.000 0.219 0.000 0.806 37 A HN 0.145 nan 8.150 nan 0.000 0.448 38 I N -0.456 119.785 120.570 -0.547 0.000 2.315 38 I HA -0.190 3.978 4.170 -0.002 0.000 0.248 38 I C 2.594 178.424 176.117 -0.478 0.000 1.117 38 I CA 1.176 62.002 61.300 -0.790 0.000 1.404 38 I CB -0.212 36.927 38.000 -1.435 0.000 1.071 38 I HN 0.227 nan 8.210 nan 0.000 0.419 39 S N 0.714 116.178 115.700 -0.393 0.000 2.353 39 S HA -0.203 4.266 4.470 -0.002 0.000 0.222 39 S C 1.572 176.057 174.600 -0.192 0.000 1.035 39 S CA 1.618 59.651 58.200 -0.277 0.000 1.025 39 S CB -0.378 62.676 63.200 -0.244 0.000 0.902 39 S HN 0.438 nan 8.310 nan 0.000 0.440 40 D N 1.195 121.494 120.400 -0.168 0.000 2.092 40 D HA -0.101 4.538 4.640 -0.002 0.000 0.193 40 D C 2.126 178.313 176.300 -0.188 0.000 0.994 40 D CA 1.120 55.028 54.000 -0.154 0.000 0.828 40 D CB -0.339 40.392 40.800 -0.115 0.000 0.963 40 D HN 0.319 nan 8.370 nan 0.000 0.450 41 R N 0.125 120.561 120.500 -0.107 0.000 2.096 41 R HA 0.002 4.341 4.340 -0.002 0.000 0.235 41 R C 2.600 178.949 176.300 0.082 0.000 1.127 41 R CA 0.480 56.591 56.100 0.018 0.000 0.968 41 R CB -0.268 30.161 30.300 0.215 0.000 0.861 41 R HN 0.258 nan 8.270 nan 0.000 0.440 42 I N 0.061 120.659 120.570 0.047 0.000 2.163 42 I HA -0.403 3.765 4.170 -0.002 0.000 0.243 42 I C 2.790 178.911 176.117 0.007 0.000 1.085 42 I CA 1.145 62.493 61.300 0.080 0.000 1.347 42 I CB -0.387 37.617 38.000 0.006 0.000 1.044 42 I HN 0.344 nan 8.210 nan 0.000 0.408 43 c N 1.212 119.764 118.600 -0.080 0.000 2.453 43 c HA -0.130 4.439 4.570 -0.002 0.000 0.277 43 c C 2.724 176.708 174.090 -0.178 0.000 1.262 43 c CA 0.701 56.968 56.329 -0.104 0.000 1.718 43 c CB -0.864 41.575 42.510 -0.118 0.000 2.031 43 c HN 0.404 nan 8.230 nan 0.000 0.480 44 I N -0.433 119.912 120.570 -0.374 0.000 2.361 44 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 44 I C 1.304 177.119 176.117 -0.504 0.000 1.133 44 I CA 1.576 62.489 61.300 -0.646 0.000 1.413 44 I CB -0.381 36.908 38.000 -1.185 0.000 1.073 44 I HN 0.490 nan 8.210 nan 0.000 0.424 45 H N -0.571 118.470 119.070 -0.049 0.000 2.469 45 H HA 0.214 4.768 4.556 -0.002 0.000 0.286 45 H C 0.626 175.979 175.328 0.042 0.000 1.106 45 H CA -0.364 55.698 56.048 0.024 0.000 1.055 45 H CB 0.199 29.996 29.762 0.058 0.000 1.618 45 H HN 0.170 nan 8.280 nan 0.000 0.559 46 S N -0.610 115.142 115.700 0.087 0.000 2.672 46 S HA 0.129 4.598 4.470 -0.002 0.000 0.276 46 S C 0.361 175.007 174.600 0.078 0.000 1.207 46 S CA -1.074 57.179 58.200 0.090 0.000 1.002 46 S CB 1.888 65.127 63.200 0.065 0.000 0.998 46 S HN 0.581 nan 8.310 nan 0.000 0.542 51 N N 2.631 121.327 118.700 -0.006 0.000 2.457 51 N HA 0.676 5.415 4.740 -0.002 0.000 0.250 51 N C -0.894 174.588 175.510 -0.046 0.000 0.982 51 N CA -0.328 52.702 53.050 -0.032 0.000 0.941 51 N CB 1.817 40.292 38.487 -0.020 0.000 1.120 51 N HN 1.044 nan 8.380 nan 0.000 0.505 52 V N 2.842 122.695 119.914 -0.103 0.000 2.555 52 V HA 0.433 4.552 4.120 -0.002 0.000 0.302 52 V C -0.462 175.528 176.094 -0.173 0.000 1.038 52 V CA -0.785 61.427 62.300 -0.146 0.000 0.887 52 V CB 1.596 33.241 31.823 -0.297 0.000 0.991 52 V HN 0.689 nan 8.190 nan 0.000 0.434 53 E N 4.488 124.603 120.200 -0.142 0.000 2.052 53 E HA 0.395 4.744 4.350 -0.002 0.000 0.283 53 E C -0.630 175.842 176.600 -0.213 0.000 1.071 53 E CA -0.285 56.017 56.400 -0.163 0.000 0.851 53 E CB 1.253 30.882 29.700 -0.118 0.000 1.066 53 E HN 0.697 nan 8.360 nan 0.000 0.396 54 V N 3.544 123.290 119.914 -0.279 0.000 2.614 54 V HA 0.001 4.120 4.120 -0.002 0.000 0.291 54 V C 0.517 176.429 176.094 -0.303 0.000 1.049 54 V CA -0.206 61.907 62.300 -0.311 0.000 1.038 54 V CB 1.551 33.131 31.823 -0.406 0.000 0.980 54 V HN 0.621 nan 8.190 nan 0.000 0.481 55 S N 3.731 119.283 115.700 -0.247 0.000 2.488 55 S HA 0.318 4.787 4.470 -0.002 0.000 0.278 55 S C 1.213 175.627 174.600 -0.309 0.000 1.259 55 S CA -0.105 57.960 58.200 -0.225 0.000 1.061 55 S CB 0.955 64.078 63.200 -0.128 0.000 0.910 55 S HN 0.956 nan 8.310 nan 0.000 0.491 56 A N 4.441 126.993 122.820 -0.447 0.000 2.014 56 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 56 A C 1.942 179.371 177.584 -0.259 0.000 1.163 56 A CA 1.474 53.110 52.037 -0.667 0.000 0.652 56 A CB -0.657 17.473 19.000 -1.451 0.000 0.808 56 A HN 0.853 nan 8.150 nan 0.000 0.449 57 E N 0.515 120.707 120.200 -0.013 0.000 2.051 57 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 57 E C 1.619 178.236 176.600 0.028 0.000 0.991 57 E CA 1.619 58.076 56.400 0.095 0.000 0.799 57 E CB -0.280 29.477 29.700 0.095 0.000 0.748 57 E HN 0.521 nan 8.360 nan 0.000 0.449 58 D N -0.989 119.420 120.400 0.016 0.000 2.097 58 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 58 D C 1.877 178.191 176.300 0.022 0.000 0.989 58 D CA 1.483 55.534 54.000 0.086 0.000 0.827 58 D CB -0.169 40.694 40.800 0.105 0.000 0.966 58 D HN 0.209 nan 8.370 nan 0.000 0.456 59 M N -0.006 119.543 119.600 -0.085 0.000 2.067 59 M HA -0.074 4.405 4.480 -0.002 0.000 0.260 59 M C 2.003 178.175 176.300 -0.213 0.000 1.069 59 M CA 1.378 56.549 55.300 -0.215 0.000 1.117 59 M CB -0.672 31.749 32.600 -0.298 0.000 1.334 59 M HN 0.167 nan 8.290 nan 0.000 0.407 60 L N -0.642 120.480 121.223 -0.169 0.000 2.042 60 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 60 L C 2.010 178.923 176.870 0.072 0.000 1.076 60 L CA 2.259 57.081 54.840 -0.029 0.000 0.749 60 L CB -0.635 41.443 42.059 0.032 0.000 0.893 60 L HN 0.656 nan 8.230 nan 0.000 0.432 61 T N -5.928 108.636 114.554 0.017 0.000 3.037 61 T HA -0.035 4.314 4.350 -0.002 0.000 0.252 61 T C 1.531 176.230 174.700 -0.002 0.000 1.073 61 T CA 0.432 62.548 62.100 0.026 0.000 1.091 61 T CB -0.407 68.478 68.868 0.029 0.000 0.935 61 T HN 0.378 nan 8.240 nan 0.000 0.488 62 c N 0.469 119.038 118.600 -0.052 0.000 3.070 62 c HA 0.433 5.002 4.570 -0.002 0.000 0.280 62 c C 2.803 176.787 174.090 -0.177 0.000 1.264 62 c CA -0.770 55.548 56.329 -0.018 0.000 1.690 62 c CB -1.474 41.148 42.510 0.188 0.000 2.049 62 c HN 0.785 nan 8.230 nan 0.000 0.636 63 c N 0.946 119.230 118.600 -0.527 0.000 2.466 63 c HA 0.408 4.976 4.570 -0.002 0.000 0.278 63 c C 1.828 175.831 174.090 -0.144 0.000 1.288 63 c CA 1.648 57.587 56.329 -0.651 0.000 1.722 63 c CB -1.469 40.620 42.510 -0.701 0.000 2.017 63 c HN 0.787 nan 8.230 nan 0.000 0.488 64 G N -0.489 108.257 108.800 -0.090 0.000 2.542 64 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.235 64 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.235 64 G C 0.733 175.590 174.900 -0.072 0.000 1.286 64 G CA -0.024 45.052 45.100 -0.041 0.000 0.904 64 G HN 1.114 nan 8.290 nan 0.000 0.577 65 G N -0.552 108.219 108.800 -0.048 0.000 2.534 65 G HA2 0.097 4.056 3.960 -0.002 0.000 0.217 65 G HA3 0.097 4.056 3.960 -0.002 0.000 0.217 65 G C 1.298 176.152 174.900 -0.078 0.000 1.128 65 G CA 1.523 46.581 45.100 -0.070 0.000 0.784 65 G HN 0.748 nan 8.290 nan 0.000 0.542 66 E N -0.157 120.020 120.200 -0.038 0.000 2.204 66 E HA -0.098 4.250 4.350 -0.002 0.000 0.195 66 E C 1.506 178.060 176.600 -0.077 0.000 0.990 66 E CA 0.657 57.048 56.400 -0.015 0.000 0.821 66 E CB -0.127 29.612 29.700 0.065 0.000 0.750 66 E HN 0.411 nan 8.360 nan 0.000 0.477 67 c N -0.577 117.914 118.600 -0.182 0.000 2.906 67 c HA 0.443 5.012 4.570 -0.002 0.000 0.274 67 c C 1.279 174.966 174.090 -0.672 0.000 1.257 67 c CA 0.187 56.273 56.329 -0.405 0.000 1.695 67 c CB -0.395 41.833 42.510 -0.471 0.000 1.958 67 c HN 0.644 nan 8.230 nan 0.000 0.619 68 G N 1.261 109.810 108.800 -0.420 0.000 2.785 68 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.218 68 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.218 68 G C -0.746 173.981 174.900 -0.288 0.000 1.251 68 G CA 0.400 45.260 45.100 -0.399 0.000 1.129 68 G HN 0.230 nan 8.290 nan 0.000 0.573 69 D N 0.692 120.921 120.400 -0.285 0.000 3.060 69 D HA 0.580 5.219 4.640 -0.002 0.000 0.326 69 D C 1.172 177.472 176.300 -0.000 0.000 1.253 69 D CA 1.784 55.716 54.000 -0.113 0.000 0.737 69 D CB -0.037 40.712 40.800 -0.084 0.000 1.260 69 D HN 1.800 nan 8.370 nan 0.000 0.542 70 G N 0.523 109.379 108.800 0.093 0.000 2.651 70 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.315 70 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.315 70 G C 1.500 176.618 174.900 0.362 0.000 1.258 70 G CA 0.456 45.719 45.100 0.272 0.000 1.002 70 G HN 0.518 nan 8.290 nan 0.000 0.551 71 c N 1.606 120.335 118.600 0.215 0.000 2.491 71 c HA 0.140 4.709 4.570 -0.002 0.000 0.277 71 c C 2.359 176.535 174.090 0.143 0.000 1.455 71 c CA 0.906 57.343 56.329 0.181 0.000 1.758 71 c CB -1.536 41.035 42.510 0.102 0.000 1.745 71 c HN 0.575 nan 8.230 nan 0.000 0.558 72 N N 0.346 119.115 118.700 0.115 0.000 2.336 72 N HA 0.194 4.933 4.740 -0.002 0.000 0.189 72 N C 0.773 176.321 175.510 0.064 0.000 1.113 72 N CA 0.924 54.012 53.050 0.064 0.000 0.858 72 N CB 0.494 38.992 38.487 0.019 0.000 0.970 72 N HN 0.633 nan 8.380 nan 0.000 0.471 73 G N -1.033 107.845 108.800 0.130 0.000 2.440 73 G HA2 0.255 4.214 3.960 -0.002 0.000 0.684 73 G HA3 0.255 4.214 3.960 -0.002 0.000 0.684 73 G C -0.622 174.096 174.900 -0.303 0.000 1.309 73 G CA -0.596 44.562 45.100 0.096 0.000 0.931 73 G HN 0.421 nan 8.290 nan 0.000 0.612 74 G N -1.047 107.402 108.800 -0.585 0.000 2.650 74 G HA2 0.708 4.667 3.960 -0.002 0.000 0.310 74 G HA3 0.708 4.667 3.960 -0.002 0.000 0.310 74 G C -1.596 173.012 174.900 -0.486 0.000 1.270 74 G CA -0.241 44.251 45.100 -1.013 0.000 0.810 74 G HN 0.762 nan 8.290 nan 0.000 0.493 75 E N 0.921 120.835 120.200 -0.476 0.000 2.141 75 E HA 0.388 4.737 4.350 -0.002 0.000 0.259 75 E C -1.861 174.775 176.600 0.061 0.000 0.883 75 E CA -1.642 54.676 56.400 -0.137 0.000 0.744 75 E CB 2.944 32.566 29.700 -0.130 0.000 1.150 75 E HN 0.088 nan 8.360 nan 0.000 0.420 76 P HA -0.274 nan 4.420 nan 0.000 0.216 76 P C 1.259 178.782 177.300 0.371 0.000 1.157 76 P CA 1.471 64.761 63.100 0.316 0.000 0.880 76 P CB 0.208 32.047 31.700 0.231 0.000 0.791 77 S N -1.364 114.472 115.700 0.227 0.000 2.447 77 S HA -0.042 4.427 4.470 -0.002 0.000 0.233 77 S C 2.265 177.019 174.600 0.258 0.000 1.006 77 S CA 1.151 59.484 58.200 0.221 0.000 0.957 77 S CB -1.786 61.468 63.200 0.090 0.000 0.773 77 S HN 0.218 nan 8.310 nan 0.000 0.507 78 G N 1.687 110.602 108.800 0.191 0.000 2.402 78 G HA2 0.071 4.030 3.960 -0.002 0.000 0.216 78 G HA3 0.071 4.030 3.960 -0.002 0.000 0.216 78 G C 1.669 176.721 174.900 0.254 0.000 1.162 78 G CA 0.712 45.905 45.100 0.155 0.000 0.777 78 G HN 0.742 nan 8.290 nan 0.000 0.539 79 A N 0.216 123.233 122.820 0.329 0.000 1.902 79 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 79 A C 2.181 179.917 177.584 0.253 0.000 1.181 79 A CA 1.550 53.789 52.037 0.337 0.000 0.623 79 A CB -0.698 18.491 19.000 0.314 0.000 0.818 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 W N 0.219 121.639 121.300 0.201 0.000 2.402 80 W HA -0.055 4.603 4.660 -0.003 0.000 0.286 80 W C 2.070 178.767 176.519 0.296 0.000 1.221 80 W CA 1.042 58.527 57.345 0.233 0.000 1.257 80 W CB -0.397 29.142 29.460 0.132 0.000 1.120 80 W HN 0.314 nan 8.180 nan 0.000 0.551 81 N N -0.139 118.822 118.700 0.436 0.000 2.120 81 N HA -0.213 4.525 4.740 -0.002 0.000 0.188 81 N C 1.536 177.232 175.510 0.310 0.000 1.024 81 N CA 1.439 54.678 53.050 0.314 0.000 0.852 81 N CB -1.130 37.504 38.487 0.246 0.000 1.003 81 N HN 0.148 nan 8.380 nan 0.000 0.424 82 F N -0.332 119.734 119.950 0.192 0.000 2.161 82 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 82 F C 2.163 178.079 175.800 0.192 0.000 1.089 82 F CA 1.180 59.277 58.000 0.163 0.000 1.282 82 F CB -0.185 38.902 39.000 0.145 0.000 1.010 82 F HN 0.141 nan 8.300 nan 0.000 0.485 83 W N 1.746 123.069 121.300 0.039 0.000 2.363 83 W HA -0.187 4.472 4.660 -0.002 0.000 0.296 83 W C 2.656 179.141 176.519 -0.056 0.000 1.212 83 W CA 2.855 60.135 57.345 -0.107 0.000 1.260 83 W CB -1.016 28.394 29.460 -0.084 0.000 1.131 83 W HN 0.146 nan 8.180 nan 0.000 0.530 84 T N -2.142 112.442 114.554 0.050 0.000 2.985 84 T HA -0.025 4.323 4.350 -0.002 0.000 0.266 84 T C 1.673 176.406 174.700 0.054 0.000 1.076 84 T CA 1.306 63.368 62.100 -0.064 0.000 1.135 84 T CB -0.100 68.755 68.868 -0.022 0.000 0.890 84 T HN -0.080 nan 8.240 nan 0.000 0.480 85 K N 0.660 121.080 120.400 0.033 0.000 2.128 85 K HA 0.273 4.592 4.320 -0.002 0.000 0.202 85 K C 2.232 178.856 176.600 0.040 0.000 1.050 85 K CA 0.750 57.056 56.287 0.031 0.000 0.966 85 K CB 0.196 32.713 32.500 0.028 0.000 0.759 85 K HN 0.109 nan 8.250 nan 0.000 0.454 86 K N -0.800 119.464 120.400 -0.227 0.000 2.391 86 K HA 0.268 4.587 4.320 -0.002 0.000 0.197 86 K C 0.333 176.607 176.600 -0.543 0.000 1.087 86 K CA 0.656 56.724 56.287 -0.365 0.000 1.012 86 K CB 1.020 32.954 32.500 -0.942 0.000 0.925 86 K HN 0.292 nan 8.250 nan 0.000 0.547 87 G N 1.577 109.920 108.800 -0.762 0.000 2.829 87 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.628 87 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.628 87 G C -0.952 173.667 174.900 -0.469 0.000 1.412 87 G CA -0.739 43.714 45.100 -1.079 0.000 0.864 87 G HN 0.099 nan 8.290 nan 0.000 0.544 88 L N -0.106 120.990 121.223 -0.212 0.000 2.408 88 L HA 0.699 5.038 4.340 -0.002 0.000 0.268 88 L C 0.971 177.793 176.870 -0.081 0.000 0.986 88 L CA -1.267 53.520 54.840 -0.088 0.000 0.820 88 L CB 2.042 44.066 42.059 -0.058 0.000 1.303 88 L HN 1.006 nan 8.230 nan 0.000 0.411 89 V N -0.583 119.251 119.914 -0.133 0.000 3.295 89 V HA 0.639 4.758 4.120 -0.002 0.000 0.308 89 V C 0.523 176.578 176.094 -0.065 0.000 1.068 89 V CA -0.554 61.681 62.300 -0.108 0.000 1.062 89 V CB 1.472 33.150 31.823 -0.242 0.000 1.162 89 V HN 0.871 nan 8.190 nan 0.000 0.456 90 S N 0.168 115.831 115.700 -0.062 0.000 2.632 90 S HA 0.812 5.281 4.470 -0.002 0.000 0.267 90 S C 0.173 174.661 174.600 -0.187 0.000 1.276 90 S CA 0.066 58.188 58.200 -0.130 0.000 0.998 90 S CB 0.897 64.052 63.200 -0.074 0.000 0.953 90 S HN 2.391 nan 8.310 nan 0.000 0.547 91 G N -0.222 108.474 108.800 -0.173 0.000 2.299 91 G HA2 0.528 4.487 3.960 -0.002 0.000 0.312 91 G HA3 0.528 4.487 3.960 -0.002 0.000 0.312 91 G C -0.272 174.556 174.900 -0.120 0.000 1.654 91 G CA -0.351 44.658 45.100 -0.152 0.000 0.912 91 G HN 1.000 nan 8.290 nan 0.000 0.667 92 G N 0.125 108.874 108.800 -0.085 0.000 2.695 92 G HA2 0.655 4.614 3.960 -0.002 0.000 0.213 92 G HA3 0.655 4.614 3.960 -0.002 0.000 0.213 92 G C 0.527 175.429 174.900 0.002 0.000 1.406 92 G CA -1.051 44.017 45.100 -0.053 0.000 1.049 92 G HN 0.769 nan 8.290 nan 0.000 0.573 93 L N -0.537 120.705 121.223 0.033 0.000 2.479 93 L HA 0.142 4.480 4.340 -0.002 0.000 0.270 93 L C 0.394 177.347 176.870 0.138 0.000 1.236 93 L CA -0.590 54.319 54.840 0.115 0.000 0.823 93 L CB 0.315 42.436 42.059 0.104 0.000 1.098 93 L HN 0.535 nan 8.230 nan 0.000 0.500 94 Y N 1.871 122.243 120.300 0.121 0.000 2.620 94 Y HA -0.110 4.439 4.550 -0.001 0.000 0.330 94 Y C 1.121 177.006 175.900 -0.024 0.000 1.186 94 Y CA 0.641 58.780 58.100 0.065 0.000 1.467 94 Y CB 0.056 38.579 38.460 0.104 0.000 1.262 94 Y HN 0.723 nan 8.280 nan 0.000 0.550 95 N N 1.062 119.232 118.700 -0.883 0.000 2.828 95 N HA -0.305 4.433 4.740 -0.002 0.000 0.248 95 N C 0.931 176.147 175.510 -0.488 0.000 1.044 95 N CA 1.245 53.849 53.050 -0.743 0.000 0.851 95 N CB -1.080 37.080 38.487 -0.546 0.000 1.136 95 N HN 0.703 nan 8.380 nan 0.000 0.572 96 S N -1.665 113.840 115.700 -0.324 0.000 2.436 96 S HA -0.061 4.407 4.470 -0.002 0.000 0.228 96 S C 0.700 175.251 174.600 -0.082 0.000 1.014 96 S CA 1.280 59.402 58.200 -0.130 0.000 0.950 96 S CB -0.312 62.859 63.200 -0.048 0.000 0.784 96 S HN 0.606 nan 8.310 nan 0.000 0.504 97 H N -0.694 118.343 119.070 -0.056 0.000 2.820 97 H HA -0.088 4.467 4.556 -0.002 0.000 0.295 97 H C -0.702 174.620 175.328 -0.010 0.000 1.187 97 H CA 0.547 56.575 56.048 -0.034 0.000 1.144 97 H CB -2.473 27.279 29.762 -0.016 0.000 1.354 97 H HN 0.321 nan 8.280 nan 0.000 0.395 98 V N 0.479 120.403 119.914 0.016 0.000 2.394 98 V HA 0.644 4.763 4.120 -0.002 0.000 0.282 98 V C 1.142 177.192 176.094 -0.074 0.000 1.031 98 V CA 0.563 62.874 62.300 0.019 0.000 0.881 98 V CB 1.322 33.151 31.823 0.010 0.000 0.982 98 V HN 0.973 nan 8.190 nan 0.000 0.451 99 G N 3.495 112.215 108.800 -0.134 0.000 2.757 99 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.638 99 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.638 99 G C 0.769 175.156 174.900 -0.854 0.000 1.344 99 G CA -0.121 44.686 45.100 -0.488 0.000 0.855 99 G HN 1.063 nan 8.290 nan 0.000 0.537 100 c N -0.026 117.947 118.600 -1.046 0.000 2.432 100 c HA 0.251 4.820 4.570 -0.002 0.000 0.277 100 c C 1.506 175.448 174.090 -0.247 0.000 1.249 100 c CA 1.797 57.715 56.329 -0.685 0.000 1.725 100 c CB -0.946 41.330 42.510 -0.390 0.000 2.028 100 c HN 0.598 nan 8.230 nan 0.000 0.477 101 R N 0.399 120.799 120.500 -0.167 0.000 2.629 101 R HA 0.309 4.647 4.340 -0.002 0.000 0.275 101 R C -2.794 173.472 176.300 -0.056 0.000 1.719 101 R CA -1.355 54.710 56.100 -0.058 0.000 1.472 101 R CB 1.214 31.529 30.300 0.025 0.000 1.237 101 R HN 0.325 nan 8.270 nan 0.000 0.589 102 P HA -0.139 nan 4.420 nan 0.000 0.269 102 P C -0.716 176.623 177.300 0.065 0.000 1.217 102 P CA -0.147 62.930 63.100 -0.039 0.000 0.783 102 P CB 0.411 32.039 31.700 -0.120 0.000 0.898 103 Y N 1.480 121.772 120.300 -0.014 0.000 2.526 103 Y HA 0.053 4.602 4.550 -0.003 0.000 0.330 103 Y C 1.435 177.432 175.900 0.162 0.000 1.156 103 Y CA 0.242 58.388 58.100 0.077 0.000 1.419 103 Y CB 0.197 38.755 38.460 0.163 0.000 1.250 103 Y HN 0.326 nan 8.280 nan 0.000 0.540 104 S N 4.347 119.891 115.700 -0.260 0.000 2.557 104 S HA 0.331 4.800 4.470 -0.002 0.000 0.223 104 S C 0.073 174.593 174.600 -0.134 0.000 0.969 104 S CA -0.237 57.921 58.200 -0.069 0.000 0.927 104 S CB -0.388 62.757 63.200 -0.092 0.000 0.806 104 S HN 0.483 nan 8.310 nan 0.000 0.489 105 I N 2.839 123.047 120.570 -0.603 0.000 2.336 105 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 105 I C -2.643 173.167 176.117 -0.512 0.000 0.991 105 I CA -2.847 58.165 61.300 -0.480 0.000 1.227 105 I CB 1.746 39.430 38.000 -0.526 0.000 1.366 105 I HN -0.061 nan 8.210 nan 0.000 0.466 106 P HA 0.053 nan 4.420 nan 0.000 0.267 106 P C -2.380 174.655 177.300 -0.443 0.000 1.200 106 P CA -0.746 61.718 63.100 -1.060 0.000 0.772 106 P CB -0.282 30.997 31.700 -0.703 0.000 0.855 107 P HA 0.021 nan 4.420 nan 0.000 0.269 107 P C -0.539 176.689 177.300 -0.120 0.000 1.209 107 P CA 0.146 63.201 63.100 -0.075 0.000 0.776 107 P CB 0.367 32.080 31.700 0.022 0.000 0.876 108 c N -0.145 118.384 118.600 -0.120 0.000 3.332 108 c HA 0.550 5.119 4.570 -0.002 0.000 0.329 108 c C -0.596 173.332 174.090 -0.271 0.000 1.434 108 c CA -0.929 55.261 56.329 -0.232 0.000 1.314 108 c CB 1.470 43.775 42.510 -0.341 0.000 1.664 108 c HN 0.423 nan 8.230 nan 0.000 0.457 109 E N 1.066 121.094 120.200 -0.287 0.000 2.200 109 E HA 0.296 4.645 4.350 -0.002 0.000 0.283 109 E C -0.614 175.714 176.600 -0.453 0.000 1.015 109 E CA 0.077 56.349 56.400 -0.214 0.000 0.819 109 E CB 0.474 30.098 29.700 -0.127 0.000 1.081 109 E HN 0.661 nan 8.360 nan 0.000 0.397 110 H N 2.975 121.869 119.070 -0.294 0.000 2.724 110 H HA 0.119 4.674 4.556 -0.002 0.000 0.278 110 H C -0.148 174.882 175.328 -0.497 0.000 1.159 110 H CA -0.336 55.297 56.048 -0.692 0.000 1.254 110 H CB 0.022 29.271 29.762 -0.855 0.000 1.412 110 H HN 0.689 nan 8.280 nan 0.000 0.488 111 H N -0.460 118.531 119.070 -0.132 0.000 2.776 111 H HA -0.140 4.413 4.556 -0.004 0.000 0.300 111 H C -0.425 174.973 175.328 0.117 0.000 1.161 111 H CA 0.416 56.460 56.048 -0.006 0.000 1.147 111 H CB -1.464 28.312 29.762 0.024 0.000 1.366 111 H HN 0.291 nan 8.280 nan 0.000 0.397 112 V N 0.113 120.099 119.914 0.121 0.000 3.048 112 V HA 0.364 4.482 4.120 -0.002 0.000 0.303 112 V C -0.875 175.245 176.094 0.044 0.000 1.214 112 V CA -1.054 61.320 62.300 0.123 0.000 0.984 112 V CB 2.379 34.328 31.823 0.209 0.000 1.054 112 V HN 0.353 nan 8.190 nan 0.000 0.430 113 N N 2.176 120.895 118.700 0.031 0.000 2.492 113 N HA 0.861 5.600 4.740 -0.002 0.000 0.289 113 N C 0.076 175.594 175.510 0.014 0.000 1.133 113 N CA 0.543 53.597 53.050 0.007 0.000 0.961 113 N CB 1.990 40.479 38.487 0.004 0.000 1.186 113 N HN 1.128 nan 8.380 nan 0.000 0.493 114 G N -0.989 107.813 108.800 0.003 0.000 2.428 114 G HA2 0.125 4.083 3.960 -0.002 0.000 0.305 114 G HA3 0.125 4.083 3.960 -0.002 0.000 0.305 114 G C -0.219 174.681 174.900 0.000 0.000 1.260 114 G CA -0.396 44.710 45.100 0.011 0.000 0.853 114 G HN 0.332 nan 8.290 nan 0.000 0.480 115 S N -0.465 115.239 115.700 0.006 0.000 2.527 115 S HA 0.188 4.657 4.470 -0.002 0.000 0.222 115 S C 1.095 175.690 174.600 -0.008 0.000 0.985 115 S CA 0.199 58.400 58.200 0.002 0.000 0.921 115 S CB 0.057 63.264 63.200 0.012 0.000 0.772 115 S HN 0.462 nan 8.310 nan 0.000 0.529 116 R N 1.654 122.144 120.500 -0.016 0.000 2.549 116 R HA 0.397 4.735 4.340 -0.002 0.000 0.267 116 R C -2.844 173.418 176.300 -0.064 0.000 1.045 116 R CA -2.205 53.873 56.100 -0.037 0.000 1.115 116 R CB -0.161 30.115 30.300 -0.040 0.000 1.121 116 R HN 0.052 nan 8.270 nan 0.000 0.543 117 P HA -0.003 nan 4.420 nan 0.000 0.267 117 P C -2.385 174.827 177.300 -0.147 0.000 1.200 117 P CA -0.843 62.195 63.100 -0.103 0.000 0.772 117 P CB -0.034 31.602 31.700 -0.108 0.000 0.855 118 P HA -0.047 nan 4.420 nan 0.000 0.267 118 P C -0.378 176.753 177.300 -0.280 0.000 1.200 118 P CA 0.101 63.072 63.100 -0.215 0.000 0.772 118 P CB 0.377 31.974 31.700 -0.170 0.000 0.855 119 c N 2.194 120.541 118.600 -0.421 0.000 2.657 119 c HA 0.266 4.834 4.570 -0.002 0.000 0.404 119 c C 1.749 175.652 174.090 -0.312 0.000 1.291 119 c CA 0.104 56.171 56.329 -0.437 0.000 2.218 119 c CB -0.324 41.780 42.510 -0.676 0.000 2.687 119 c HN 0.599 nan 8.230 nan 0.000 0.634 120 T N 0.811 115.221 114.554 -0.240 0.000 2.946 120 T HA 0.492 4.841 4.350 -0.002 0.000 0.295 120 T C 1.080 175.685 174.700 -0.160 0.000 1.143 120 T CA 0.308 62.306 62.100 -0.171 0.000 0.944 120 T CB 0.340 69.127 68.868 -0.136 0.000 1.800 120 T HN 0.904 nan 8.240 nan 0.000 0.590 121 G N -0.273 108.460 108.800 -0.111 0.000 3.022 121 G HA2 0.336 4.294 3.960 -0.002 0.000 0.157 121 G HA3 0.336 4.294 3.960 -0.002 0.000 0.157 121 G C -0.320 174.535 174.900 -0.074 0.000 1.691 121 G CA -0.240 44.807 45.100 -0.089 0.000 1.079 121 G HN 0.642 nan 8.290 nan 0.000 0.549 122 E N -1.025 119.149 120.200 -0.042 0.000 2.314 122 E HA 0.504 4.853 4.350 -0.002 0.000 0.262 122 E C 0.335 176.918 176.600 -0.029 0.000 1.093 122 E CA -0.156 56.233 56.400 -0.020 0.000 0.908 122 E CB 1.406 31.112 29.700 0.009 0.000 1.091 122 E HN 0.488 nan 8.360 nan 0.000 0.425 123 G N 0.338 109.127 108.800 -0.019 0.000 3.209 123 G HA2 0.273 4.231 3.960 -0.002 0.000 0.236 123 G HA3 0.273 4.231 3.960 -0.002 0.000 0.236 123 G C -1.030 173.864 174.900 -0.010 0.000 1.329 123 G CA -0.567 44.516 45.100 -0.028 0.000 1.015 123 G HN 0.384 nan 8.290 nan 0.000 0.571 124 D N 0.522 120.911 120.400 -0.017 0.000 2.210 124 D HA 0.452 5.090 4.640 -0.002 0.000 0.249 124 D C 0.096 176.397 176.300 0.001 0.000 1.062 124 D CA 0.109 54.104 54.000 -0.007 0.000 0.891 124 D CB 1.321 42.112 40.800 -0.016 0.000 1.186 124 D HN 0.113 nan 8.370 nan 0.000 0.432 125 T N 3.168 117.734 114.554 0.020 0.000 2.834 125 T HA 0.305 4.653 4.350 -0.002 0.000 0.298 125 T C -1.953 172.753 174.700 0.011 0.000 0.966 125 T CA -0.948 61.174 62.100 0.036 0.000 1.141 125 T CB 0.553 69.456 68.868 0.059 0.000 0.905 125 T HN 0.175 nan 8.240 nan 0.000 0.535 126 P HA 0.191 nan 4.420 nan 0.000 0.271 126 P C -0.018 177.281 177.300 -0.002 0.000 1.244 126 P CA -0.604 62.487 63.100 -0.015 0.000 0.793 126 P CB 0.520 32.197 31.700 -0.038 0.000 0.984 127 K N -0.186 120.209 120.400 -0.008 0.000 2.414 127 K HA 0.114 4.433 4.320 -0.002 0.000 0.272 127 K C -0.011 176.586 176.600 -0.004 0.000 0.993 127 K CA -0.158 56.125 56.287 -0.007 0.000 0.964 127 K CB 0.171 32.662 32.500 -0.014 0.000 0.925 127 K HN 0.469 nan 8.250 nan 0.000 0.487 128 c N 3.052 121.651 118.600 -0.002 0.000 2.416 128 c HA 0.185 4.754 4.570 -0.002 0.000 0.355 128 c C 0.384 174.450 174.090 -0.040 0.000 1.211 128 c CA -0.196 56.133 56.329 0.000 0.000 1.699 128 c CB -1.192 41.330 42.510 0.020 0.000 2.310 128 c HN 0.636 nan 8.230 nan 0.000 0.539 129 S N 5.329 120.991 115.700 -0.064 0.000 2.474 129 S HA 0.412 4.881 4.470 -0.002 0.000 0.321 129 S C 0.081 174.517 174.600 -0.274 0.000 1.080 129 S CA -0.512 57.617 58.200 -0.118 0.000 1.106 129 S CB 0.242 63.401 63.200 -0.068 0.000 0.984 129 S HN 0.835 nan 8.310 nan 0.000 0.464 130 K N 3.985 124.106 120.400 -0.464 0.000 3.006 130 K HA 0.165 4.484 4.320 -0.002 0.000 0.262 130 K C -0.072 176.049 176.600 -0.798 0.000 1.289 130 K CA -0.146 55.434 56.287 -1.177 0.000 1.245 130 K CB -0.251 31.700 32.500 -0.915 0.000 1.614 130 K HN 0.728 nan 8.250 nan 0.000 0.322 131 T N -2.958 111.396 114.554 -0.333 0.000 2.900 131 T HA 0.373 4.721 4.350 -0.002 0.000 0.303 131 T C 0.071 174.844 174.700 0.122 0.000 1.142 131 T CA -0.864 61.222 62.100 -0.023 0.000 1.007 131 T CB 1.096 69.953 68.868 -0.017 0.000 1.156 131 T HN 0.123 nan 8.240 nan 0.000 0.490 132 c N 2.319 121.027 118.600 0.180 0.000 2.362 132 c HA 0.602 5.171 4.570 -0.002 0.000 0.363 132 c C 1.089 175.244 174.090 0.108 0.000 1.220 132 c CA -0.739 55.682 56.329 0.153 0.000 2.379 132 c CB 0.304 42.962 42.510 0.247 0.000 2.351 132 c HN 1.099 nan 8.230 nan 0.000 0.582 133 E N 2.858 123.099 120.200 0.068 0.000 2.436 133 E HA 0.128 4.477 4.350 -0.002 0.000 0.262 133 E C -2.337 174.337 176.600 0.123 0.000 1.063 133 E CA -0.691 55.755 56.400 0.077 0.000 0.944 133 E CB -0.099 29.635 29.700 0.057 0.000 0.950 133 E HN 0.428 nan 8.360 nan 0.000 0.444 134 P HA 0.003 nan 4.420 nan 0.000 0.263 134 P C 0.627 177.986 177.300 0.099 0.000 1.195 134 P CA 0.982 64.133 63.100 0.085 0.000 0.762 134 P CB 0.770 32.503 31.700 0.055 0.000 0.799 135 G N 2.215 111.072 108.800 0.095 0.000 2.213 135 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.226 135 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.226 135 G C -0.258 174.709 174.900 0.112 0.000 0.992 135 G CA -0.265 44.883 45.100 0.078 0.000 0.632 135 G HN 0.574 nan 8.290 nan 0.000 0.511 136 Y N 2.413 122.734 120.300 0.035 0.000 2.309 136 Y HA 0.617 5.166 4.550 -0.002 0.000 0.327 136 Y C 0.246 176.167 175.900 0.036 0.000 1.172 136 Y CA 0.166 58.289 58.100 0.038 0.000 1.280 136 Y CB 1.430 39.918 38.460 0.048 0.000 1.234 136 Y HN 0.142 nan 8.280 nan 0.000 0.512 137 S N 7.105 122.397 115.700 -0.679 0.000 2.536 137 S HA 0.526 4.994 4.470 -0.002 0.000 0.287 137 S C -2.626 171.498 174.600 -0.794 0.000 1.101 137 S CA -1.224 56.701 58.200 -0.458 0.000 0.950 137 S CB 1.924 64.968 63.200 -0.261 0.000 1.056 137 S HN 0.518 nan 8.310 nan 0.000 0.481 138 P HA 0.376 nan 4.420 nan 0.000 0.302 138 P C -0.187 177.180 177.300 0.111 0.000 1.307 138 P CA -0.661 62.409 63.100 -0.051 0.000 0.754 138 P CB 0.326 32.021 31.700 -0.008 0.000 1.298 139 S N -1.375 114.386 115.700 0.101 0.000 2.566 139 S HA -0.045 4.423 4.470 -0.002 0.000 0.280 139 S C 0.966 175.681 174.600 0.192 0.000 1.343 139 S CA -0.132 58.161 58.200 0.154 0.000 1.036 139 S CB -0.594 62.676 63.200 0.116 0.000 0.866 139 S HN 0.437 nan 8.310 nan 0.000 0.526 140 Y N 3.235 123.595 120.300 0.100 0.000 2.030 140 Y HA -0.282 4.266 4.550 -0.002 0.000 0.272 140 Y C 2.320 178.257 175.900 0.062 0.000 1.185 140 Y CA 2.282 60.428 58.100 0.077 0.000 1.120 140 Y CB -0.121 38.375 38.460 0.059 0.000 0.955 140 Y HN 0.587 nan 8.280 nan 0.000 0.495 141 K N 0.331 120.846 120.400 0.192 0.000 2.152 141 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 141 K C 1.720 178.330 176.600 0.017 0.000 1.048 141 K CA 2.015 58.362 56.287 0.100 0.000 0.933 141 K CB -0.179 32.412 32.500 0.152 0.000 0.721 141 K HN 0.613 nan 8.250 nan 0.000 0.447 142 E N -0.493 119.722 120.200 0.024 0.000 2.447 142 E HA -0.085 4.264 4.350 -0.002 0.000 0.195 142 E C 0.802 177.379 176.600 -0.038 0.000 1.028 142 E CA 0.278 56.682 56.400 0.006 0.000 0.876 142 E CB 0.207 29.921 29.700 0.023 0.000 0.885 142 E HN 0.197 nan 8.360 nan 0.000 0.500 143 D N 0.499 120.868 120.400 -0.051 0.000 2.339 143 D HA -0.018 4.621 4.640 -0.002 0.000 0.217 143 D C 0.003 176.170 176.300 -0.220 0.000 1.050 143 D CA 0.169 54.139 54.000 -0.051 0.000 0.856 143 D CB 0.360 41.224 40.800 0.107 0.000 0.922 143 D HN -0.215 nan 8.370 nan 0.000 0.518 144 K N 0.624 120.854 120.400 -0.285 0.000 2.401 144 K HA 0.119 4.438 4.320 -0.002 0.000 0.278 144 K C -0.653 175.657 176.600 -0.483 0.000 1.018 144 K CA 0.151 56.204 56.287 -0.390 0.000 0.981 144 K CB 0.561 32.797 32.500 -0.441 0.000 0.933 144 K HN 0.311 nan 8.250 nan 0.000 0.477 145 H N 1.435 120.332 119.070 -0.288 0.000 2.505 145 H HA 0.339 4.894 4.556 -0.002 0.000 0.338 145 H C -0.774 174.406 175.328 -0.246 0.000 1.057 145 H CA -0.401 55.597 56.048 -0.083 0.000 1.202 145 H CB 0.625 30.436 29.762 0.081 0.000 1.466 145 H HN 0.307 nan 8.280 nan 0.000 0.499 146 F N 0.890 120.831 119.950 -0.015 0.000 2.458 146 F HA 0.510 5.036 4.527 -0.002 0.000 0.330 146 F C 1.198 176.499 175.800 -0.833 0.000 1.082 146 F CA -0.641 57.142 58.000 -0.362 0.000 0.995 146 F CB 1.626 40.455 39.000 -0.284 0.000 1.170 146 F HN 0.597 nan 8.300 nan 0.000 0.478 147 G N 0.141 108.025 108.800 -1.526 0.000 2.425 147 G HA2 0.367 4.326 3.960 -0.002 0.000 0.302 147 G HA3 0.367 4.326 3.960 -0.002 0.000 0.302 147 G C -0.260 174.248 174.900 -0.654 0.000 1.159 147 G CA -0.406 43.582 45.100 -1.854 0.000 0.865 147 G HN 0.898 nan 8.290 nan 0.000 0.515 148 c N 0.467 118.826 118.600 -0.403 0.000 3.070 148 c HA 0.504 5.073 4.570 -0.002 0.000 0.280 148 c C 1.086 175.131 174.090 -0.075 0.000 1.264 148 c CA 0.207 56.430 56.329 -0.177 0.000 1.690 148 c CB -1.388 41.052 42.510 -0.116 0.000 2.049 148 c HN 0.847 nan 8.230 nan 0.000 0.636 149 S N -0.861 114.824 115.700 -0.025 0.000 2.537 149 S HA 0.649 5.118 4.470 -0.002 0.000 0.270 149 S C -1.016 173.687 174.600 0.171 0.000 1.142 149 S CA -0.350 57.919 58.200 0.115 0.000 0.870 149 S CB 1.681 65.008 63.200 0.211 0.000 1.112 149 S HN 0.112 nan 8.310 nan 0.000 0.466 150 S N 1.345 117.155 115.700 0.184 0.000 2.594 150 S HA 0.853 5.321 4.470 -0.002 0.000 0.296 150 S C -1.480 173.152 174.600 0.054 0.000 1.124 150 S CA -0.619 57.645 58.200 0.107 0.000 1.011 150 S CB 0.457 63.785 63.200 0.214 0.000 1.016 150 S HN 1.180 nan 8.310 nan 0.000 0.485 151 Y N 0.194 120.463 120.300 -0.051 0.000 2.670 151 Y HA 0.777 5.326 4.550 -0.002 0.000 0.334 151 Y C -0.682 175.135 175.900 -0.137 0.000 1.185 151 Y CA -1.229 56.829 58.100 -0.070 0.000 1.053 151 Y CB 0.596 39.023 38.460 -0.056 0.000 1.298 151 Y HN 0.371 nan 8.280 nan 0.000 0.459 152 S N 0.845 116.615 115.700 0.117 0.000 2.509 152 S HA 0.717 5.186 4.470 -0.002 0.000 0.297 152 S C -0.984 173.671 174.600 0.091 0.000 1.118 152 S CA -0.812 57.402 58.200 0.024 0.000 1.074 152 S CB 1.689 64.895 63.200 0.011 0.000 1.038 152 S HN 0.532 nan 8.310 nan 0.000 0.498 153 V N 2.446 122.376 119.914 0.026 0.000 2.435 153 V HA 0.617 4.736 4.120 -0.002 0.000 0.290 153 V C 0.612 176.704 176.094 -0.004 0.000 1.030 153 V CA -0.985 61.333 62.300 0.029 0.000 0.881 153 V CB 1.113 32.941 31.823 0.008 0.000 0.983 153 V HN 1.055 nan 8.190 nan 0.000 0.445 154 A N 3.549 126.369 122.820 0.001 0.000 2.507 154 A HA 0.127 4.446 4.320 -0.002 0.000 0.235 154 A C 0.739 178.320 177.584 -0.004 0.000 1.070 154 A CA 0.028 52.064 52.037 -0.002 0.000 0.768 154 A CB -0.094 18.905 19.000 -0.002 0.000 1.011 154 A HN 0.878 nan 8.150 nan 0.000 0.502 155 N N 2.294 120.996 118.700 0.003 0.000 2.739 155 N HA 0.017 4.756 4.740 -0.002 0.000 0.266 155 N C -0.937 174.589 175.510 0.026 0.000 1.168 155 N CA 0.159 53.217 53.050 0.014 0.000 1.055 155 N CB -0.547 37.953 38.487 0.021 0.000 1.393 155 N HN 0.636 nan 8.380 nan 0.000 0.514 156 N N 2.169 120.886 118.700 0.029 0.000 2.616 156 N HA -0.027 4.711 4.740 -0.002 0.000 0.281 156 N C 0.579 176.119 175.510 0.051 0.000 1.145 156 N CA -0.203 52.864 53.050 0.029 0.000 0.919 156 N CB 1.064 39.554 38.487 0.006 0.000 1.509 156 N HN 0.558 nan 8.380 nan 0.000 0.537 157 E N 2.955 123.207 120.200 0.086 0.000 2.118 157 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 157 E C 0.575 177.188 176.600 0.021 0.000 0.992 157 E CA 1.296 57.791 56.400 0.157 0.000 0.804 157 E CB 0.250 29.999 29.700 0.082 0.000 0.741 157 E HN 0.314 nan 8.360 nan 0.000 0.458 158 K N 0.868 121.228 120.400 -0.066 0.000 2.057 158 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 158 K C 1.973 178.513 176.600 -0.099 0.000 1.050 158 K CA 1.717 57.926 56.287 -0.130 0.000 0.935 158 K CB -0.052 32.381 32.500 -0.111 0.000 0.715 158 K HN 0.261 nan 8.250 nan 0.000 0.439 159 E N -0.163 120.008 120.200 -0.048 0.000 2.153 159 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 159 E C 1.898 178.489 176.600 -0.016 0.000 0.988 159 E CA 1.119 57.501 56.400 -0.031 0.000 0.811 159 E CB -0.110 29.579 29.700 -0.018 0.000 0.746 159 E HN 0.267 nan 8.360 nan 0.000 0.466 160 I N 0.440 121.007 120.570 -0.004 0.000 2.202 160 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 160 I C 2.423 178.552 176.117 0.019 0.000 1.091 160 I CA 1.036 62.330 61.300 -0.009 0.000 1.368 160 I CB -0.157 37.797 38.000 -0.077 0.000 1.058 160 I HN 0.123 nan 8.210 nan 0.000 0.410 161 M N 0.309 119.873 119.600 -0.059 0.000 2.159 161 M HA -0.195 4.284 4.480 -0.002 0.000 0.263 161 M C 2.443 178.645 176.300 -0.162 0.000 1.063 161 M CA 2.042 57.105 55.300 -0.397 0.000 1.110 161 M CB -0.445 31.572 32.600 -0.972 0.000 1.374 161 M HN 0.321 nan 8.290 nan 0.000 0.411 162 A N -0.429 122.335 122.820 -0.094 0.000 1.968 162 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 162 A C 1.921 179.585 177.584 0.135 0.000 1.169 162 A CA 1.754 53.801 52.037 0.017 0.000 0.638 162 A CB -0.493 18.496 19.000 -0.020 0.000 0.812 162 A HN 0.437 nan 8.150 nan 0.000 0.446 163 E N 0.578 120.844 120.200 0.109 0.000 2.072 163 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 163 E C 1.660 178.390 176.600 0.217 0.000 0.985 163 E CA 1.417 57.907 56.400 0.151 0.000 0.801 163 E CB -0.390 29.380 29.700 0.117 0.000 0.750 163 E HN 0.623 nan 8.360 nan 0.000 0.452 164 I N -0.199 120.515 120.570 0.240 0.000 2.252 164 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 164 I C 2.129 178.446 176.117 0.333 0.000 1.102 164 I CA 1.274 62.770 61.300 0.328 0.000 1.385 164 I CB -0.423 37.836 38.000 0.430 0.000 1.064 164 I HN 0.191 nan 8.210 nan 0.000 0.414 165 Y N 1.754 122.063 120.300 0.015 0.000 2.128 165 Y HA -0.308 4.241 4.550 -0.002 0.000 0.284 165 Y C 2.651 178.638 175.900 0.144 0.000 1.154 165 Y CA 1.795 59.742 58.100 -0.255 0.000 1.149 165 Y CB 0.024 38.390 38.460 -0.157 0.000 0.976 165 Y HN -0.072 nan 8.280 nan 0.000 0.505 166 K N 0.350 120.939 120.400 0.316 0.000 2.044 166 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 166 K C 1.132 177.957 176.600 0.375 0.000 1.045 166 K CA 1.866 58.328 56.287 0.292 0.000 0.951 166 K CB -0.324 32.337 32.500 0.269 0.000 0.738 166 K HN 0.465 nan 8.250 nan 0.000 0.443 167 N N -0.756 118.161 118.700 0.360 0.000 2.220 167 N HA 0.128 4.867 4.740 -0.002 0.000 0.195 167 N C 0.026 175.693 175.510 0.261 0.000 1.123 167 N CA 0.253 53.542 53.050 0.398 0.000 0.874 167 N CB 1.217 39.906 38.487 0.337 0.000 0.995 167 N HN 0.292 nan 8.380 nan 0.000 0.498 168 G N 0.869 109.809 108.800 0.232 0.000 2.479 168 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.686 168 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.686 168 G C -3.004 172.002 174.900 0.178 0.000 1.295 168 G CA -1.310 43.793 45.100 0.005 0.000 0.922 168 G HN -0.174 nan 8.290 nan 0.000 0.582 169 P HA 0.381 nan 4.420 nan 0.000 0.267 169 P C -0.021 177.361 177.300 0.137 0.000 1.201 169 P CA -0.261 62.947 63.100 0.179 0.000 0.775 169 P CB 0.966 32.758 31.700 0.153 0.000 0.854 170 V N 0.917 120.892 119.914 0.102 0.000 3.126 170 V HA 0.351 4.470 4.120 -0.002 0.000 0.314 170 V C -0.283 175.842 176.094 0.052 0.000 1.138 170 V CA -0.799 61.514 62.300 0.022 0.000 1.034 170 V CB 2.063 33.868 31.823 -0.030 0.000 1.075 170 V HN 0.525 nan 8.190 nan 0.000 0.442 171 E N 0.611 120.837 120.200 0.044 0.000 2.204 171 E HA 0.676 5.025 4.350 -0.002 0.000 0.276 171 E C -0.363 176.230 176.600 -0.012 0.000 0.974 171 E CA -0.183 56.279 56.400 0.104 0.000 0.815 171 E CB 1.773 31.679 29.700 0.344 0.000 1.119 171 E HN 0.870 nan 8.360 nan 0.000 0.393 172 G N 1.355 110.147 108.800 -0.014 0.000 2.949 172 G HA2 0.788 4.746 3.960 -0.002 0.000 0.285 172 G HA3 0.788 4.746 3.960 -0.002 0.000 0.285 172 G C -1.559 173.357 174.900 0.027 0.000 1.395 172 G CA -0.354 44.724 45.100 -0.037 0.000 0.901 172 G HN 0.660 nan 8.290 nan 0.000 0.519 173 A N -0.938 121.920 122.820 0.063 0.000 2.574 173 A HA 0.877 5.195 4.320 -0.002 0.000 0.297 173 A C -1.240 176.463 177.584 0.199 0.000 1.062 173 A CA -0.603 51.493 52.037 0.098 0.000 0.686 173 A CB 1.343 20.364 19.000 0.036 0.000 1.285 173 A HN 1.995 nan 8.150 nan 0.000 0.403 174 F N -0.574 119.339 119.950 -0.061 0.000 2.685 174 F HA 0.825 5.352 4.527 0.000 0.000 0.315 174 F C -0.363 175.378 175.800 -0.099 0.000 1.126 174 F CA -1.051 56.913 58.000 -0.060 0.000 0.950 174 F CB 1.047 40.020 39.000 -0.044 0.000 1.360 174 F HN 0.339 nan 8.300 nan 0.000 0.469 175 S N 1.355 116.941 115.700 -0.190 0.000 2.489 175 S HA 0.553 5.022 4.470 -0.002 0.000 0.277 175 S C -0.496 173.771 174.600 -0.556 0.000 1.230 175 S CA -0.666 57.295 58.200 -0.399 0.000 1.053 175 S CB 1.094 64.124 63.200 -0.284 0.000 0.955 175 S HN 0.543 nan 8.310 nan 0.000 0.488 176 V N 4.734 124.206 119.914 -0.738 0.000 2.432 176 V HA 0.307 4.426 4.120 -0.002 0.000 0.275 176 V C -0.697 175.109 176.094 -0.479 0.000 1.043 176 V CA -0.400 61.556 62.300 -0.574 0.000 0.925 176 V CB -0.118 31.390 31.823 -0.526 0.000 0.985 176 V HN 0.746 nan 8.190 nan 0.000 0.466 177 Y N 1.892 122.145 120.300 -0.078 0.000 2.534 177 Y HA 0.250 4.799 4.550 -0.003 0.000 0.329 177 Y C 1.741 177.712 175.900 0.119 0.000 1.154 177 Y CA -0.034 58.054 58.100 -0.021 0.000 1.192 177 Y CB 1.734 40.114 38.460 -0.133 0.000 1.275 177 Y HN 0.682 nan 8.280 nan 0.000 0.491 178 S N -0.807 115.053 115.700 0.267 0.000 2.440 178 S HA -0.211 4.257 4.470 -0.002 0.000 0.238 178 S C 1.147 175.903 174.600 0.261 0.000 1.010 178 S CA 1.583 59.901 58.200 0.197 0.000 0.972 178 S CB -0.458 62.833 63.200 0.151 0.000 0.774 178 S HN 0.840 nan 8.310 nan 0.000 0.501 179 D N 0.423 121.055 120.400 0.387 0.000 2.347 179 D HA -0.076 4.563 4.640 -0.002 0.000 0.215 179 D C 1.423 177.995 176.300 0.452 0.000 0.976 179 D CA 0.159 54.399 54.000 0.400 0.000 0.884 179 D CB -0.807 40.266 40.800 0.455 0.000 0.915 179 D HN 0.555 nan 8.370 nan 0.000 0.526 180 F N 1.331 121.423 119.950 0.236 0.000 2.259 180 F HA 0.070 4.595 4.527 -0.004 0.000 0.298 180 F C 1.988 177.883 175.800 0.158 0.000 1.088 180 F CA 0.621 58.575 58.000 -0.077 0.000 1.358 180 F CB 0.015 38.841 39.000 -0.290 0.000 1.040 180 F HN -0.161 nan 8.300 nan 0.000 0.505 181 L N -0.239 121.079 121.223 0.159 0.000 2.187 181 L HA -0.211 4.128 4.340 -0.002 0.000 0.213 181 L C 1.741 178.775 176.870 0.272 0.000 1.100 181 L CA 0.546 55.477 54.840 0.151 0.000 0.765 181 L CB -0.702 41.316 42.059 -0.067 0.000 0.904 181 L HN 0.207 nan 8.230 nan 0.000 0.437 182 L N -1.311 120.004 121.223 0.153 0.000 2.611 182 L HA 0.089 4.428 4.340 -0.002 0.000 0.229 182 L C 0.518 177.383 176.870 -0.009 0.000 1.137 182 L CA 0.036 54.933 54.840 0.095 0.000 0.901 182 L CB -0.959 41.158 42.059 0.096 0.000 1.098 182 L HN 0.094 nan 8.230 nan 0.000 0.456 183 Y N -0.015 120.166 120.300 -0.200 0.000 2.712 183 Y HA -0.070 4.478 4.550 -0.003 0.000 0.333 183 Y C 1.331 176.959 175.900 -0.453 0.000 1.225 183 Y CA 0.925 58.848 58.100 -0.295 0.000 1.499 183 Y CB 0.541 38.730 38.460 -0.451 0.000 1.288 183 Y HN 0.028 nan 8.280 nan 0.000 0.575 184 K N 2.006 121.824 120.400 -0.970 0.000 2.493 184 K HA 0.226 4.545 4.320 -0.002 0.000 0.201 184 K C -0.779 175.328 176.600 -0.822 0.000 1.355 184 K CA 0.675 56.526 56.287 -0.727 0.000 0.953 184 K CB 0.712 32.970 32.500 -0.404 0.000 1.316 184 K HN 0.720 nan 8.250 nan 0.000 0.522 185 S N -1.556 113.538 115.700 -1.010 0.000 2.636 185 S HA 0.678 5.147 4.470 -0.002 0.000 0.266 185 S C 0.006 174.410 174.600 -0.327 0.000 1.147 185 S CA -0.595 57.289 58.200 -0.527 0.000 0.815 185 S CB 1.083 64.136 63.200 -0.245 0.000 1.119 185 S HN 0.465 nan 8.310 nan 0.000 0.470 186 G N -0.512 108.256 108.800 -0.054 0.000 2.642 186 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.231 186 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.231 186 G C -0.775 174.260 174.900 0.226 0.000 1.338 186 G CA -0.409 44.718 45.100 0.045 0.000 0.883 186 G HN 1.760 nan 8.290 nan 0.000 0.570 187 V N 1.112 121.139 119.914 0.187 0.000 2.348 187 V HA 0.436 4.555 4.120 -0.002 0.000 0.270 187 V C 0.364 176.672 176.094 0.356 0.000 1.037 187 V CA -0.241 62.205 62.300 0.242 0.000 0.872 187 V CB 0.870 32.783 31.823 0.150 0.000 1.002 187 V HN 0.822 nan 8.190 nan 0.000 0.464 188 Y N 5.290 125.837 120.300 0.411 0.000 2.511 188 Y HA 0.273 4.821 4.550 -0.003 0.000 0.332 188 Y C 0.388 176.456 175.900 0.282 0.000 1.177 188 Y CA 0.486 58.837 58.100 0.418 0.000 1.422 188 Y CB 0.441 39.193 38.460 0.487 0.000 1.271 188 Y HN 0.618 nan 8.280 nan 0.000 0.550 189 Q N 4.308 123.733 119.800 -0.626 0.000 2.331 189 Q HA 0.125 4.463 4.340 -0.002 0.000 0.272 189 Q C -1.674 173.975 176.000 -0.584 0.000 1.062 189 Q CA -1.169 54.281 55.803 -0.588 0.000 0.806 189 Q CB 1.757 30.294 28.738 -0.335 0.000 1.312 189 Q HN 0.758 nan 8.270 nan 0.000 0.431 190 H N 1.864 120.835 119.070 -0.165 0.000 2.742 190 H HA 0.236 4.790 4.556 -0.003 0.000 0.302 190 H C -0.420 174.891 175.328 -0.028 0.000 1.069 190 H CA 0.332 56.352 56.048 -0.048 0.000 1.446 190 H CB 0.567 30.339 29.762 0.016 0.000 1.462 190 H HN 0.409 nan 8.280 nan 0.000 0.499 191 V N 3.383 123.102 119.914 -0.326 0.000 2.948 191 V HA 0.193 4.312 4.120 -0.002 0.000 0.234 191 V C 0.246 176.138 176.094 -0.337 0.000 1.205 191 V CA 1.084 63.200 62.300 -0.308 0.000 1.234 191 V CB 0.421 32.193 31.823 -0.086 0.000 1.020 191 V HN 0.745 nan 8.190 nan 0.000 0.491 192 S N -1.703 113.936 115.700 -0.101 0.000 2.697 192 S HA 0.818 5.287 4.470 -0.002 0.000 0.289 192 S C -0.244 174.524 174.600 0.281 0.000 1.149 192 S CA -0.138 58.087 58.200 0.042 0.000 0.850 192 S CB 2.040 65.287 63.200 0.078 0.000 1.151 192 S HN 0.985 nan 8.310 nan 0.000 0.491 193 G N 1.403 110.369 108.800 0.277 0.000 2.525 193 G HA2 0.160 4.119 3.960 -0.002 0.000 0.685 193 G HA3 0.160 4.119 3.960 -0.002 0.000 0.685 193 G C -1.186 173.951 174.900 0.395 0.000 1.285 193 G CA -0.853 44.441 45.100 0.324 0.000 0.849 193 G HN 0.884 nan 8.290 nan 0.000 0.653 194 E N 1.588 121.945 120.200 0.262 0.000 2.373 194 E HA 0.527 4.876 4.350 -0.002 0.000 0.267 194 E C 0.777 177.466 176.600 0.149 0.000 1.032 194 E CA -0.928 55.593 56.400 0.201 0.000 0.889 194 E CB 1.650 31.407 29.700 0.097 0.000 0.984 194 E HN 0.571 nan 8.360 nan 0.000 0.425 195 I N 3.599 124.170 120.570 0.003 0.000 2.648 195 I HA -0.102 4.067 4.170 -0.002 0.000 0.284 195 I C 0.337 176.303 176.117 -0.252 0.000 1.153 195 I CA 0.456 61.482 61.300 -0.457 0.000 1.426 195 I CB 0.445 38.183 38.000 -0.436 0.000 1.381 195 I HN 0.929 nan 8.210 nan 0.000 0.571 196 M N 5.882 125.300 119.600 -0.303 0.000 2.338 196 M HA 0.285 4.764 4.480 -0.002 0.000 0.276 196 M C 0.575 176.762 176.300 -0.189 0.000 1.057 196 M CA 0.079 55.268 55.300 -0.184 0.000 1.079 196 M CB 0.976 33.490 32.600 -0.143 0.000 1.547 196 M HN 0.748 nan 8.290 nan 0.000 0.549 197 G N -0.192 108.452 108.800 -0.259 0.000 2.350 197 G HA2 0.317 4.275 3.960 -0.002 0.000 0.304 197 G HA3 0.317 4.275 3.960 -0.002 0.000 0.304 197 G C -1.105 173.630 174.900 -0.275 0.000 1.421 197 G CA -0.677 44.299 45.100 -0.207 0.000 0.934 197 G HN 0.215 nan 8.290 nan 0.000 0.632 198 G N -0.904 107.775 108.800 -0.201 0.000 2.444 198 G HA2 0.576 4.534 3.960 -0.002 0.000 0.268 198 G HA3 0.576 4.534 3.960 -0.002 0.000 0.268 198 G C -0.497 174.300 174.900 -0.172 0.000 1.203 198 G CA -0.162 44.808 45.100 -0.216 0.000 0.835 198 G HN 0.853 nan 8.290 nan 0.000 0.543 199 H N 0.762 119.570 119.070 -0.436 0.000 2.782 199 H HA 0.534 5.089 4.556 -0.001 0.000 0.347 199 H C -0.654 174.578 175.328 -0.160 0.000 1.038 199 H CA -0.750 55.082 56.048 -0.360 0.000 1.255 199 H CB 1.722 31.093 29.762 -0.651 0.000 1.623 199 H HN 0.683 nan 8.280 nan 0.000 0.525 200 A N 5.126 127.804 122.820 -0.236 0.000 2.290 200 A HA 0.565 4.883 4.320 -0.002 0.000 0.310 200 A C -0.563 176.830 177.584 -0.317 0.000 1.202 200 A CA -0.349 51.599 52.037 -0.148 0.000 0.837 200 A CB 0.024 19.029 19.000 0.009 0.000 1.139 200 A HN 0.563 nan 8.150 nan 0.000 0.509 201 I N -0.959 119.522 120.570 -0.149 0.000 3.467 201 I HA 0.694 4.863 4.170 -0.002 0.000 0.314 201 I C -0.264 175.821 176.117 -0.054 0.000 1.177 201 I CA -1.220 59.996 61.300 -0.140 0.000 0.943 201 I CB 1.402 39.387 38.000 -0.026 0.000 1.338 201 I HN 0.631 nan 8.210 nan 0.000 0.482 202 R N 1.325 121.795 120.500 -0.050 0.000 2.387 202 R HA 0.771 5.110 4.340 -0.002 0.000 0.314 202 R C -1.632 174.668 176.300 0.000 0.000 0.958 202 R CA -0.511 55.584 56.100 -0.008 0.000 0.846 202 R CB 0.997 31.293 30.300 -0.006 0.000 1.147 202 R HN 0.754 nan 8.270 nan 0.000 0.447 203 I N 6.819 127.396 120.570 0.012 0.000 2.336 203 I HA 0.152 4.321 4.170 -0.002 0.000 0.292 203 I C 0.432 176.649 176.117 0.167 0.000 0.991 203 I CA -0.666 60.660 61.300 0.043 0.000 1.227 203 I CB 1.680 39.628 38.000 -0.087 0.000 1.366 203 I HN 0.581 nan 8.210 nan 0.000 0.466 204 L N 3.401 124.779 121.223 0.259 0.000 3.184 204 L HA 0.706 5.044 4.340 -0.002 0.000 0.283 204 L C 0.219 177.340 176.870 0.418 0.000 1.218 204 L CA -0.352 54.688 54.840 0.332 0.000 1.028 204 L CB -0.723 41.510 42.059 0.290 0.000 1.400 204 L HN 0.731 nan 8.230 nan 0.000 0.591 205 G N -0.407 108.693 108.800 0.501 0.000 2.321 205 G HA2 0.459 4.418 3.960 -0.002 0.000 0.296 205 G HA3 0.459 4.418 3.960 -0.002 0.000 0.296 205 G C -2.583 172.711 174.900 0.658 0.000 1.287 205 G CA 0.035 45.439 45.100 0.508 0.000 0.846 205 G HN 0.439 nan 8.290 nan 0.000 0.508 206 W N -1.551 119.887 121.300 0.229 0.000 3.066 206 W HA 0.866 5.524 4.660 -0.003 0.000 0.330 206 W C 0.022 176.311 176.519 -0.383 0.000 1.253 206 W CA -0.690 56.596 57.345 -0.099 0.000 1.187 206 W CB 0.980 30.311 29.460 -0.215 0.000 1.434 206 W HN 1.715 nan 8.180 nan 0.000 0.572 207 G N -0.422 107.911 108.800 -0.778 0.000 2.490 207 G HA2 0.572 4.531 3.960 -0.002 0.000 0.308 207 G HA3 0.572 4.531 3.960 -0.002 0.000 0.308 207 G C -2.431 171.994 174.900 -0.793 0.000 1.286 207 G CA -0.706 43.961 45.100 -0.723 0.000 0.825 207 G HN 1.005 nan 8.290 nan 0.000 0.479 208 V N 0.723 120.447 119.914 -0.316 0.000 2.447 208 V HA 0.529 4.648 4.120 -0.002 0.000 0.292 208 V C -0.530 175.674 176.094 0.184 0.000 1.021 208 V CA -0.561 61.697 62.300 -0.070 0.000 0.850 208 V CB 1.450 33.249 31.823 -0.039 0.000 1.005 208 V HN 0.737 nan 8.190 nan 0.000 0.426 209 E N 4.732 125.148 120.200 0.359 0.000 2.113 209 E HA 0.305 4.654 4.350 -0.002 0.000 0.273 209 E C 0.009 176.692 176.600 0.138 0.000 0.924 209 E CA -0.587 55.970 56.400 0.263 0.000 0.764 209 E CB 0.552 30.376 29.700 0.207 0.000 1.104 209 E HN 0.902 nan 8.360 nan 0.000 0.406 210 N N 3.812 122.564 118.700 0.088 0.000 2.696 210 N HA -0.288 4.451 4.740 -0.002 0.000 0.271 210 N C 0.624 176.159 175.510 0.041 0.000 0.997 210 N CA 1.247 54.327 53.050 0.050 0.000 0.801 210 N CB -1.703 36.805 38.487 0.036 0.000 0.913 210 N HN 0.868 nan 8.380 nan 0.000 0.557 211 G N -2.317 106.505 108.800 0.038 0.000 2.284 211 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.247 211 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.247 211 G C 0.179 175.091 174.900 0.021 0.000 1.012 211 G CA 0.400 45.512 45.100 0.020 0.000 0.618 211 G HN 0.895 nan 8.290 nan 0.000 0.521 212 T N 4.811 119.395 114.554 0.050 0.000 2.727 212 T HA 0.546 4.894 4.350 -0.002 0.000 0.298 212 T C -2.125 172.622 174.700 0.077 0.000 0.942 212 T CA -0.680 61.452 62.100 0.054 0.000 0.997 212 T CB 2.267 71.180 68.868 0.074 0.000 0.917 212 T HN 0.305 nan 8.240 nan 0.000 0.487 213 P HA 0.206 nan 4.420 nan 0.000 0.271 213 P C -1.227 176.032 177.300 -0.068 0.000 1.216 213 P CA -0.260 62.768 63.100 -0.120 0.000 0.776 213 P CB 0.357 31.947 31.700 -0.184 0.000 0.881 214 Y N -0.779 119.446 120.300 -0.125 0.000 2.644 214 Y HA 0.714 5.262 4.550 -0.002 0.000 0.338 214 Y C -1.641 174.172 175.900 -0.145 0.000 1.119 214 Y CA -1.677 56.365 58.100 -0.096 0.000 1.060 214 Y CB 0.763 39.254 38.460 0.052 0.000 1.294 214 Y HN 0.279 nan 8.280 nan 0.000 0.472 215 W N 2.587 124.112 121.300 0.373 0.000 2.520 215 W HA 0.604 5.263 4.660 -0.002 0.000 0.323 215 W C -1.069 175.646 176.519 0.328 0.000 1.062 215 W CA -0.882 56.639 57.345 0.292 0.000 1.215 215 W CB 1.921 31.465 29.460 0.140 0.000 1.340 215 W HN 0.523 nan 8.180 nan 0.000 0.516 216 L N 5.108 126.676 121.223 0.574 0.000 2.278 216 L HA 0.592 4.930 4.340 -0.002 0.000 0.287 216 L C -0.683 176.290 176.870 0.173 0.000 1.072 216 L CA -0.304 54.742 54.840 0.343 0.000 0.819 216 L CB 0.270 42.535 42.059 0.344 0.000 1.176 216 L HN 0.213 nan 8.230 nan 0.000 0.435 217 V N 4.488 124.340 119.914 -0.104 0.000 2.735 217 V HA 0.848 4.967 4.120 -0.002 0.000 0.310 217 V C -0.101 175.878 176.094 -0.192 0.000 1.061 217 V CA -0.566 61.538 62.300 -0.327 0.000 0.913 217 V CB 1.623 32.833 31.823 -1.021 0.000 1.005 217 V HN 0.927 nan 8.190 nan 0.000 0.428 218 A N 2.960 125.716 122.820 -0.107 0.000 2.303 218 A HA 0.741 5.060 4.320 -0.002 0.000 0.320 218 A C -0.359 177.129 177.584 -0.160 0.000 1.192 218 A CA -0.506 51.362 52.037 -0.282 0.000 0.821 218 A CB 0.872 19.640 19.000 -0.386 0.000 1.188 218 A HN 0.734 nan 8.150 nan 0.000 0.492 219 N N 0.560 119.210 118.700 -0.084 0.000 2.447 219 N HA 0.410 5.148 4.740 -0.002 0.000 0.271 219 N C 0.500 175.877 175.510 -0.221 0.000 1.226 219 N CA 0.167 53.144 53.050 -0.121 0.000 0.980 219 N CB 1.378 39.778 38.487 -0.146 0.000 1.206 219 N HN 0.553 nan 8.380 nan 0.000 0.558 220 S N -0.333 115.182 115.700 -0.307 0.000 2.661 220 S HA 0.261 4.729 4.470 -0.002 0.000 0.245 220 S C -0.423 174.076 174.600 -0.168 0.000 1.117 220 S CA -0.654 57.405 58.200 -0.236 0.000 1.091 220 S CB -0.512 62.499 63.200 -0.316 0.000 0.887 220 S HN 0.519 nan 8.310 nan 0.000 0.491 221 W N 2.614 123.641 121.300 -0.455 0.000 3.015 221 W HA 0.520 5.179 4.660 -0.001 0.000 0.429 221 W C 0.689 177.068 176.519 -0.234 0.000 0.976 221 W CA -1.603 55.286 57.345 -0.760 0.000 2.086 221 W CB -1.346 27.658 29.460 -0.760 0.000 1.125 221 W HN 0.419 nan 8.180 nan 0.000 0.721 222 N N -0.418 118.326 118.700 0.073 0.000 6.320 222 N HA -0.227 4.512 4.740 -0.002 0.000 0.402 222 N C 1.127 176.758 175.510 0.201 0.000 1.032 222 N CA 1.793 54.927 53.050 0.140 0.000 2.000 222 N CB -0.541 38.057 38.487 0.185 0.000 0.715 222 N HN 0.127 nan 8.380 nan 0.000 0.530 223 T N -2.342 112.314 114.554 0.170 0.000 3.088 223 T HA -0.027 4.322 4.350 -0.002 0.000 0.259 223 T C 0.944 175.759 174.700 0.192 0.000 1.122 223 T CA 1.432 63.640 62.100 0.180 0.000 1.095 223 T CB -0.227 68.727 68.868 0.142 0.000 0.930 223 T HN 0.579 nan 8.240 nan 0.000 0.508 224 D N -0.781 119.736 120.400 0.196 0.000 2.328 224 D HA 0.056 4.695 4.640 -0.002 0.000 0.226 224 D C 0.052 176.475 176.300 0.205 0.000 1.066 224 D CA -0.661 53.436 54.000 0.162 0.000 0.861 224 D CB -0.544 40.333 40.800 0.129 0.000 0.912 224 D HN 0.677 nan 8.370 nan 0.000 0.521 225 W N 1.397 122.788 121.300 0.152 0.000 2.496 225 W HA 0.483 5.142 4.660 -0.002 0.000 0.327 225 W C 1.030 177.661 176.519 0.187 0.000 1.086 225 W CA 0.726 58.184 57.345 0.189 0.000 1.222 225 W CB 1.241 30.882 29.460 0.302 0.000 1.304 225 W HN 0.233 nan 8.180 nan 0.000 0.547 226 G N 3.644 111.756 108.800 -1.146 0.000 2.582 226 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.288 226 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.288 226 G C -0.362 174.398 174.900 -0.233 0.000 1.247 226 G CA 0.638 45.178 45.100 -0.934 0.000 0.972 226 G HN 0.768 nan 8.290 nan 0.000 0.557 227 D N 2.053 122.486 120.400 0.055 0.000 2.563 227 D HA 0.372 5.011 4.640 -0.002 0.000 0.222 227 D C 0.900 177.342 176.300 0.236 0.000 1.145 227 D CA 0.184 54.262 54.000 0.129 0.000 1.001 227 D CB -1.624 39.300 40.800 0.208 0.000 1.049 227 D HN 0.565 nan 8.370 nan 0.000 0.515 228 N N 2.030 120.837 118.700 0.179 0.000 2.721 228 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 228 N C 1.013 176.721 175.510 0.330 0.000 1.072 228 N CA 0.789 53.982 53.050 0.239 0.000 0.710 228 N CB -0.977 37.654 38.487 0.239 0.000 0.993 228 N HN 0.596 nan 8.380 nan 0.000 0.547 229 G N -2.716 106.275 108.800 0.320 0.000 2.217 229 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.246 229 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.246 229 G C 0.106 175.147 174.900 0.236 0.000 0.990 229 G CA 0.303 45.584 45.100 0.300 0.000 0.627 229 G HN 0.371 nan 8.290 nan 0.000 0.522 230 F N 0.488 120.631 119.950 0.322 0.000 2.450 230 F HA 0.827 5.353 4.527 -0.001 0.000 0.328 230 F C 0.492 176.523 175.800 0.384 0.000 1.068 230 F CA -0.630 57.530 58.000 0.266 0.000 1.007 230 F CB 1.254 40.328 39.000 0.124 0.000 1.251 230 F HN 0.240 nan 8.300 nan 0.000 0.492 231 F N -1.147 118.992 119.950 0.316 0.000 2.711 231 F HA 0.798 5.325 4.527 -0.000 0.000 0.313 231 F C -1.797 174.046 175.800 0.071 0.000 1.141 231 F CA -1.558 56.461 58.000 0.031 0.000 0.941 231 F CB 1.364 40.073 39.000 -0.485 0.000 1.349 231 F HN 0.157 nan 8.300 nan 0.000 0.464 232 K N 1.672 122.148 120.400 0.127 0.000 2.270 232 K HA 0.740 5.059 4.320 -0.002 0.000 0.255 232 K C -1.603 175.185 176.600 0.313 0.000 0.936 232 K CA -0.541 55.790 56.287 0.073 0.000 0.809 232 K CB 2.322 34.716 32.500 -0.177 0.000 1.131 232 K HN 0.806 nan 8.250 nan 0.000 0.427 233 I N 2.976 123.754 120.570 0.347 0.000 2.730 233 I HA 0.350 4.519 4.170 -0.002 0.000 0.298 233 I C -1.098 175.237 176.117 0.364 0.000 1.089 233 I CA -1.547 60.022 61.300 0.448 0.000 1.041 233 I CB 1.262 39.541 38.000 0.464 0.000 1.235 233 I HN 0.529 nan 8.210 nan 0.000 0.423 234 L N 6.901 128.264 121.223 0.233 0.000 2.615 234 L HA 0.070 4.409 4.340 -0.002 0.000 0.284 234 L C -0.042 176.916 176.870 0.145 0.000 1.237 234 L CA 1.068 55.964 54.840 0.093 0.000 0.905 234 L CB 0.001 41.968 42.059 -0.154 0.000 1.149 234 L HN 0.702 nan 8.230 nan 0.000 0.499 235 R N 3.613 124.086 120.500 -0.044 0.000 2.664 235 R HA 0.644 4.983 4.340 -0.002 0.000 0.286 235 R C 0.694 176.925 176.300 -0.114 0.000 0.967 235 R CA 0.107 56.069 56.100 -0.230 0.000 0.933 235 R CB 1.258 30.970 30.300 -0.980 0.000 1.146 235 R HN 0.891 nan 8.270 nan 0.000 0.468 236 G N 1.738 110.540 108.800 0.004 0.000 2.195 236 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.246 236 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.246 236 G C 0.385 175.325 174.900 0.067 0.000 0.984 236 G CA 0.374 45.478 45.100 0.007 0.000 0.633 236 G HN 0.604 nan 8.290 nan 0.000 0.525 237 Q N -0.169 119.701 119.800 0.117 0.000 2.135 237 Q HA 0.305 4.644 4.340 -0.002 0.000 0.222 237 Q C 0.428 176.528 176.000 0.167 0.000 0.808 237 Q CA 0.157 56.032 55.803 0.121 0.000 1.049 237 Q CB 0.696 29.499 28.738 0.108 0.000 1.168 237 Q HN 0.359 nan 8.270 nan 0.000 0.483 238 D N 1.305 121.822 120.400 0.195 0.000 2.704 238 D HA -0.235 4.404 4.640 -0.002 0.000 0.232 238 D C -0.753 175.680 176.300 0.223 0.000 1.183 238 D CA 0.698 54.816 54.000 0.197 0.000 0.647 238 D CB -1.073 39.806 40.800 0.132 0.000 1.013 238 D HN 0.414 nan 8.370 nan 0.000 0.415 239 H N 0.190 119.368 119.070 0.180 0.000 2.975 239 H HA 0.259 4.814 4.556 -0.001 0.000 0.303 239 H C 1.132 176.603 175.328 0.238 0.000 1.023 239 H CA 0.628 56.789 56.048 0.188 0.000 1.473 239 H CB 0.164 30.034 29.762 0.180 0.000 1.498 239 H HN 0.353 nan 8.280 nan 0.000 0.549 240 C N 3.674 122.898 119.300 -0.126 0.000 4.259 240 C HA -0.174 4.285 4.460 -0.002 0.000 0.294 240 C C 1.702 176.792 174.990 0.167 0.000 1.459 240 C CA 1.198 60.261 59.018 0.075 0.000 2.016 240 C CB -2.405 25.490 27.740 0.258 0.000 1.274 240 C HN 1.381 nan 8.230 nan 0.000 0.792 241 G N -0.818 108.063 108.800 0.135 0.000 2.143 241 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.248 241 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.248 241 G C 0.492 175.474 174.900 0.137 0.000 0.991 241 G CA 0.453 45.626 45.100 0.121 0.000 0.689 241 G HN 0.982 nan 8.290 nan 0.000 0.522 242 I N 0.516 121.191 120.570 0.174 0.000 2.335 242 I HA 0.009 4.177 4.170 -0.002 0.000 0.251 242 I C 1.931 178.037 176.117 -0.017 0.000 1.129 242 I CA 2.299 63.664 61.300 0.108 0.000 1.402 242 I CB -0.041 38.043 38.000 0.140 0.000 1.069 242 I HN 0.380 nan 8.210 nan 0.000 0.424 243 E N -1.005 119.220 120.200 0.042 0.000 2.463 243 E HA 0.048 4.396 4.350 -0.002 0.000 0.193 243 E C 1.835 178.428 176.600 -0.012 0.000 1.041 243 E CA 0.581 56.970 56.400 -0.019 0.000 0.879 243 E CB 0.018 29.780 29.700 0.104 0.000 0.997 243 E HN 0.554 nan 8.360 nan 0.000 0.478 244 S N -0.196 115.510 115.700 0.010 0.000 2.548 244 S HA 0.051 4.520 4.470 -0.002 0.000 0.215 244 S C 0.937 175.535 174.600 -0.004 0.000 0.976 244 S CA -0.135 58.073 58.200 0.013 0.000 0.908 244 S CB 0.292 63.512 63.200 0.032 0.000 0.781 244 S HN 0.172 nan 8.310 nan 0.000 0.519 245 E N 0.960 121.148 120.200 -0.021 0.000 4.230 245 E HA 0.261 4.610 4.350 -0.002 0.000 0.218 245 E C -1.117 175.453 176.600 -0.050 0.000 1.140 245 E CA -0.387 56.000 56.400 -0.021 0.000 1.405 245 E CB 0.262 29.963 29.700 0.002 0.000 1.193 245 E HN 0.286 nan 8.360 nan 0.000 0.423 246 I N 1.850 122.371 120.570 -0.082 0.000 2.441 246 I HA 0.278 4.447 4.170 -0.002 0.000 0.287 246 I C 0.202 176.222 176.117 -0.162 0.000 1.049 246 I CA -0.413 60.810 61.300 -0.129 0.000 1.381 246 I CB 0.950 38.861 38.000 -0.149 0.000 1.409 246 I HN 0.102 nan 8.210 nan 0.000 0.523 247 V N 5.920 125.675 119.914 -0.264 0.000 2.876 247 V HA 0.962 5.080 4.120 -0.002 0.000 0.312 247 V C -0.509 175.012 176.094 -0.956 0.000 1.085 247 V CA -0.185 61.815 62.300 -0.500 0.000 0.945 247 V CB 2.030 33.622 31.823 -0.386 0.000 1.017 247 V HN 1.020 nan 8.190 nan 0.000 0.428 248 A N 3.370 125.366 122.820 -1.374 0.000 2.524 248 A HA 1.071 5.390 4.320 -0.002 0.000 0.303 248 A C -0.206 176.366 177.584 -1.686 0.000 1.195 248 A CA -0.194 50.803 52.037 -1.733 0.000 0.651 248 A CB 1.270 19.793 19.000 -0.794 0.000 1.323 248 A HN 2.307 nan 8.150 nan 0.000 0.479 249 G N -1.203 107.057 108.800 -0.900 0.000 2.368 249 G HA2 0.571 4.530 3.960 -0.002 0.000 0.293 249 G HA3 0.571 4.530 3.960 -0.002 0.000 0.293 249 G C -1.670 173.437 174.900 0.345 0.000 1.467 249 G CA -0.620 44.357 45.100 -0.204 0.000 0.804 249 G HN 0.624 nan 8.290 nan 0.000 0.535 250 M N 1.599 121.404 119.600 0.341 0.000 2.456 250 M HA 0.449 4.928 4.480 -0.002 0.000 0.324 250 M C -2.447 173.924 176.300 0.118 0.000 1.124 250 M CA -2.583 52.859 55.300 0.237 0.000 0.959 250 M CB 1.852 34.516 32.600 0.106 0.000 1.692 250 M HN 0.354 nan 8.290 nan 0.000 0.444 251 P HA 0.210 nan 4.420 nan 0.000 0.274 251 P C -0.584 176.698 177.300 -0.031 0.000 1.231 251 P CA -0.358 62.784 63.100 0.070 0.000 0.790 251 P CB 0.614 32.532 31.700 0.363 0.000 0.951 252 c N 1.736 120.288 118.600 -0.080 0.000 2.652 252 c HA 0.388 4.957 4.570 -0.002 0.000 0.412 252 c C 1.128 175.235 174.090 0.028 0.000 1.294 252 c CA 1.002 57.309 56.329 -0.037 0.000 2.127 252 c CB -0.808 41.676 42.510 -0.044 0.000 2.691 252 c HN 1.011 nan 8.230 nan 0.000 0.615 253 T N 0.000 114.562 114.554 0.013 0.000 3.816 253 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 253 T CA 0.000 62.116 62.100 0.027 0.000 1.349 253 T CB 0.000 68.889 68.868 0.035 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658