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 2q0q_1_H DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.504 177.584 -0.134 0.000 1.274 2 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 3 K N 1.630 121.896 120.400 -0.223 0.000 2.368 3 K HA 0.315 4.635 4.320 -0.000 0.000 0.282 3 K C -0.317 176.309 176.600 0.043 0.000 1.035 3 K CA 0.081 56.308 56.287 -0.100 0.000 0.973 3 K CB 0.644 33.065 32.500 -0.132 0.000 0.957 3 K HN 0.646 nan 8.250 nan 0.000 0.474 4 R N 3.001 123.524 120.500 0.039 0.000 2.295 4 R HA 0.404 4.744 4.340 -0.000 0.000 0.324 4 R C -0.176 176.160 176.300 0.060 0.000 0.968 4 R CA -0.787 55.338 56.100 0.042 0.000 0.837 4 R CB 0.887 31.182 30.300 -0.008 0.000 1.133 4 R HN 0.339 nan 8.270 nan 0.000 0.450 5 I N 4.857 125.472 120.570 0.074 0.000 2.330 5 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 5 I C -0.289 175.853 176.117 0.042 0.000 1.001 5 I CA -1.097 60.246 61.300 0.072 0.000 1.193 5 I CB 1.018 39.070 38.000 0.086 0.000 1.345 5 I HN 0.432 nan 8.210 nan 0.000 0.461 6 L N 7.538 128.790 121.223 0.048 0.000 2.265 6 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 6 L C -0.505 176.443 176.870 0.130 0.000 1.058 6 L CA 0.183 55.052 54.840 0.048 0.000 0.809 6 L CB 0.891 42.979 42.059 0.048 0.000 1.179 6 L HN 0.634 nan 8.230 nan 0.000 0.429 7 C N 5.936 125.315 119.300 0.133 0.000 2.223 7 C HA 0.413 4.872 4.460 -0.000 0.000 0.324 7 C C -0.276 174.875 174.990 0.269 0.000 1.196 7 C CA -0.729 58.418 59.018 0.215 0.000 1.628 7 C CB -0.889 26.924 27.740 0.121 0.000 2.229 7 C HN 0.677 nan 8.230 nan 0.000 0.486 8 F N 3.138 123.182 119.950 0.156 0.000 2.411 8 F HA 0.785 5.312 4.527 -0.000 0.000 0.352 8 F C 0.486 176.386 175.800 0.166 0.000 1.123 8 F CA 0.336 58.423 58.000 0.144 0.000 1.044 8 F CB 0.881 39.963 39.000 0.136 0.000 1.135 8 F HN 0.716 nan 8.300 nan 0.000 0.461 9 G N 4.260 112.859 108.800 -0.334 0.000 2.500 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.299 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.299 9 G C -1.740 173.039 174.900 -0.203 0.000 1.242 9 G CA -0.316 44.691 45.100 -0.154 0.000 0.859 9 G HN 0.580 nan 8.290 nan 0.000 0.481 10 D N -1.533 118.847 120.400 -0.034 0.000 2.535 10 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 10 D C 2.016 178.371 176.300 0.092 0.000 1.200 10 D CA 0.818 54.804 54.000 -0.022 0.000 1.088 10 D CB -0.151 40.640 40.800 -0.014 0.000 1.197 10 D HN 0.612 nan 8.370 nan 0.000 0.620 11 S N -0.776 114.996 115.700 0.119 0.000 2.419 11 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 11 S C 2.051 176.849 174.600 0.330 0.000 1.019 11 S CA 0.757 59.129 58.200 0.286 0.000 0.982 11 S CB -0.953 62.388 63.200 0.235 0.000 0.789 11 S HN 0.462 nan 8.310 nan 0.000 0.490 12 L N 0.978 122.285 121.223 0.140 0.000 2.141 12 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 12 L C 2.771 179.821 176.870 0.301 0.000 1.094 12 L CA 1.433 56.258 54.840 -0.025 0.000 0.763 12 L CB -1.134 40.738 42.059 -0.312 0.000 0.908 12 L HN 0.374 nan 8.230 nan 0.000 0.437 13 T N -1.718 113.029 114.554 0.321 0.000 2.937 13 T HA -0.164 4.186 4.350 -0.000 0.000 0.260 13 T C 1.369 176.079 174.700 0.016 0.000 1.051 13 T CA 0.697 62.913 62.100 0.194 0.000 1.141 13 T CB -0.247 68.749 68.868 0.212 0.000 0.879 13 T HN 0.455 nan 8.240 nan 0.000 0.459 14 W N 1.926 123.216 121.300 -0.018 0.000 2.363 14 W HA 0.096 4.756 4.660 -0.000 0.000 0.296 14 W C 1.291 177.830 176.519 0.032 0.000 1.212 14 W CA 1.398 58.738 57.345 -0.009 0.000 1.260 14 W CB -0.200 29.287 29.460 0.045 0.000 1.131 14 W HN 0.362 nan 8.180 nan 0.000 0.530 15 G N -0.760 108.181 108.800 0.234 0.000 2.427 15 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.193 15 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.193 15 G C -0.365 174.724 174.900 0.315 0.000 1.086 15 G CA -0.433 44.802 45.100 0.225 0.000 0.818 15 G HN 0.290 nan 8.290 nan 0.000 0.490 16 W N 1.623 123.118 121.300 0.325 0.000 2.397 16 W HA 0.428 5.087 4.660 -0.000 0.000 0.327 16 W C -0.059 176.402 176.519 -0.097 0.000 1.421 16 W CA -0.112 57.338 57.345 0.175 0.000 1.288 16 W CB 0.836 30.227 29.460 -0.115 0.000 1.312 16 W HN 0.224 nan 8.180 nan 0.000 0.559 17 V N 10.451 130.112 119.914 -0.422 0.000 2.439 17 V HA 0.038 4.158 4.120 -0.000 0.000 0.271 17 V C -1.538 174.525 176.094 -0.051 0.000 1.040 17 V CA -1.396 60.553 62.300 -0.584 0.000 1.002 17 V CB 0.471 31.815 31.823 -0.799 0.000 1.000 17 V HN 0.370 nan 8.190 nan 0.000 0.477 18 P HA 0.206 nan 4.420 nan 0.000 0.267 18 P C -0.631 176.826 177.300 0.262 0.000 1.205 18 P CA 0.172 63.519 63.100 0.411 0.000 0.765 18 P CB 0.889 32.837 31.700 0.414 0.000 0.828 19 V N 0.010 120.115 119.914 0.319 0.000 2.823 19 V HA 0.377 4.497 4.120 -0.000 0.000 0.312 19 V C 1.200 177.458 176.094 0.272 0.000 1.072 19 V CA -0.720 61.712 62.300 0.220 0.000 0.937 19 V CB 1.992 33.896 31.823 0.135 0.000 1.013 19 V HN 0.401 nan 8.190 nan 0.000 0.430 20 E N 1.566 121.890 120.200 0.207 0.000 2.160 20 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 20 E C 0.979 177.737 176.600 0.264 0.000 0.991 20 E CA 1.885 58.413 56.400 0.214 0.000 0.810 20 E CB 0.089 29.877 29.700 0.146 0.000 0.742 20 E HN 1.058 nan 8.360 nan 0.000 0.466 21 D N -1.079 119.460 120.400 0.233 0.000 2.319 21 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 21 D C 1.223 177.678 176.300 0.257 0.000 1.094 21 D CA 0.731 54.894 54.000 0.271 0.000 0.856 21 D CB 0.353 41.247 40.800 0.157 0.000 0.915 21 D HN 0.208 nan 8.370 nan 0.000 0.517 22 G N -0.032 108.926 108.800 0.263 0.000 3.909 22 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 22 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 22 G C 0.425 175.481 174.900 0.261 0.000 1.404 22 G CA 0.495 45.657 45.100 0.103 0.000 0.905 22 G HN 1.285 nan 8.290 nan 0.000 0.589 23 A N 0.197 123.073 122.820 0.093 0.000 2.601 23 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 23 A C -2.782 174.809 177.584 0.012 0.000 1.075 23 A CA 0.159 52.277 52.037 0.134 0.000 0.671 23 A CB 0.931 20.081 19.000 0.249 0.000 1.277 23 A HN 0.838 nan 8.150 nan 0.000 0.417 24 P HA 0.675 nan 4.420 nan 0.000 0.278 24 P C -0.290 176.888 177.300 -0.204 0.000 1.266 24 P CA 0.006 63.042 63.100 -0.106 0.000 0.807 24 P CB 1.712 33.353 31.700 -0.098 0.000 1.094 25 T N -1.263 113.045 114.554 -0.410 0.000 2.618 25 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 25 T C -1.281 173.191 174.700 -0.381 0.000 1.093 25 T CA -0.362 61.455 62.100 -0.471 0.000 1.061 25 T CB 1.244 69.622 68.868 -0.817 0.000 1.498 25 T HN 0.419 nan 8.240 nan 0.000 0.494 26 E N 0.119 120.106 120.200 -0.356 0.000 2.404 26 E HA 0.613 4.962 4.350 -0.000 0.000 0.264 26 E C -1.047 175.358 176.600 -0.326 0.000 0.946 26 E CA -0.793 55.474 56.400 -0.222 0.000 0.806 26 E CB 1.034 30.610 29.700 -0.206 0.000 1.334 26 E HN 0.458 nan 8.360 nan 0.000 0.429 27 R N 0.456 120.702 120.500 -0.423 0.000 2.410 27 R HA 0.332 4.672 4.340 -0.000 0.000 0.288 27 R C -0.646 175.374 176.300 -0.465 0.000 1.051 27 R CA -0.490 55.164 56.100 -0.744 0.000 1.021 27 R CB 0.353 30.054 30.300 -0.998 0.000 1.032 27 R HN 0.342 nan 8.270 nan 0.000 0.481 28 F N 1.979 121.746 119.950 -0.305 0.000 2.595 28 F HA 0.062 4.588 4.527 -0.000 0.000 0.359 28 F C 1.135 176.816 175.800 -0.199 0.000 1.147 28 F CA 0.573 58.468 58.000 -0.174 0.000 1.341 28 F CB 0.359 39.303 39.000 -0.093 0.000 1.104 28 F HN 0.586 nan 8.300 nan 0.000 0.603 29 A N 5.619 128.495 122.820 0.093 0.000 2.507 29 A HA 0.147 4.467 4.320 -0.000 0.000 0.235 29 A C -1.347 176.225 177.584 -0.021 0.000 1.070 29 A CA -0.961 51.079 52.037 0.004 0.000 0.768 29 A CB -0.433 18.581 19.000 0.023 0.000 1.011 29 A HN 0.597 nan 8.150 nan 0.000 0.502 30 P HA -0.167 nan 4.420 nan 0.000 0.218 30 P C 0.460 177.725 177.300 -0.058 0.000 1.146 30 P CA 1.751 64.805 63.100 -0.076 0.000 0.813 30 P CB -0.054 31.606 31.700 -0.067 0.000 0.778 31 D N -1.501 118.878 120.400 -0.034 0.000 2.349 31 D HA 0.007 4.647 4.640 -0.000 0.000 0.214 31 D C 1.348 177.634 176.300 -0.024 0.000 1.063 31 D CA 0.058 54.042 54.000 -0.026 0.000 0.847 31 D CB -0.532 40.258 40.800 -0.016 0.000 0.933 31 D HN 0.059 nan 8.370 nan 0.000 0.513 32 V N 0.279 120.179 119.914 -0.024 0.000 2.806 32 V HA 0.073 4.193 4.120 -0.000 0.000 0.239 32 V C 1.257 177.285 176.094 -0.111 0.000 1.113 32 V CA 0.114 62.384 62.300 -0.051 0.000 1.137 32 V CB -0.226 31.598 31.823 0.001 0.000 0.865 32 V HN 0.216 nan 8.190 nan 0.000 0.482 33 R N 2.015 122.466 120.500 -0.082 0.000 2.698 33 R HA -0.079 4.261 4.340 -0.000 0.000 0.266 33 R C 1.362 177.618 176.300 -0.075 0.000 1.026 33 R CA 0.313 56.353 56.100 -0.100 0.000 1.102 33 R CB 0.191 30.426 30.300 -0.107 0.000 0.978 33 R HN 0.673 nan 8.270 nan 0.000 0.436 34 W N 2.643 123.943 121.300 0.001 0.000 2.392 34 W HA -0.181 4.479 4.660 -0.000 0.000 0.279 34 W C 1.018 177.538 176.519 0.002 0.000 1.225 34 W CA 1.160 58.510 57.345 0.008 0.000 1.233 34 W CB -1.097 28.405 29.460 0.070 0.000 1.122 34 W HN 0.730 nan 8.180 nan 0.000 0.561 35 T N -0.829 113.340 114.554 -0.642 0.000 2.788 35 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 35 T C 2.155 176.744 174.700 -0.186 0.000 1.044 35 T CA 1.761 63.535 62.100 -0.543 0.000 1.139 35 T CB -1.183 67.235 68.868 -0.751 0.000 0.867 35 T HN 0.208 nan 8.240 nan 0.000 0.454 36 G N 1.125 109.831 108.800 -0.157 0.000 2.402 36 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.216 36 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.216 36 G C 1.650 176.534 174.900 -0.027 0.000 1.162 36 G CA 0.829 45.881 45.100 -0.079 0.000 0.777 36 G HN 0.477 nan 8.290 nan 0.000 0.539 37 V N 1.001 120.918 119.914 0.005 0.000 2.295 37 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 37 V C 2.689 178.802 176.094 0.032 0.000 1.049 37 V CA 1.662 63.978 62.300 0.027 0.000 1.024 37 V CB -0.636 31.220 31.823 0.054 0.000 0.648 37 V HN 0.352 nan 8.190 nan 0.000 0.447 38 L N 1.108 122.379 121.223 0.079 0.000 2.013 38 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 38 L C 2.434 179.300 176.870 -0.008 0.000 1.073 38 L CA 2.610 57.483 54.840 0.056 0.000 0.753 38 L CB -0.999 41.157 42.059 0.162 0.000 0.890 38 L HN 0.235 nan 8.230 nan 0.000 0.432 39 A N -1.341 121.477 122.820 -0.003 0.000 1.898 39 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 39 A C 2.171 179.759 177.584 0.006 0.000 1.181 39 A CA 1.731 53.768 52.037 0.000 0.000 0.620 39 A CB -0.571 18.427 19.000 -0.004 0.000 0.819 39 A HN 0.685 nan 8.150 nan 0.000 0.442 40 Q N -0.819 118.980 119.800 -0.001 0.000 2.050 40 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 40 Q C 2.263 178.261 176.000 -0.003 0.000 0.980 40 Q CA 1.454 57.258 55.803 0.001 0.000 0.840 40 Q CB -0.189 28.547 28.738 -0.003 0.000 0.898 40 Q HN 0.616 nan 8.270 nan 0.000 0.424 41 Q N 0.247 120.035 119.800 -0.019 0.000 2.167 41 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 41 Q C 2.131 178.097 176.000 -0.057 0.000 0.970 41 Q CA 0.923 56.704 55.803 -0.037 0.000 0.855 41 Q CB 0.033 28.741 28.738 -0.050 0.000 0.911 41 Q HN 0.436 nan 8.270 nan 0.000 0.438 42 L N -0.654 120.518 121.223 -0.084 0.000 2.131 42 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 42 L C 1.219 178.156 176.870 0.112 0.000 1.087 42 L CA 0.761 55.512 54.840 -0.148 0.000 0.767 42 L CB -0.457 41.385 42.059 -0.362 0.000 0.917 42 L HN 0.315 nan 8.230 nan 0.000 0.441 43 G N -0.993 107.875 108.800 0.114 0.000 2.725 43 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 43 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 43 G C 0.499 175.505 174.900 0.177 0.000 1.357 43 G CA -0.165 45.014 45.100 0.131 0.000 0.866 43 G HN 0.256 nan 8.290 nan 0.000 0.548 44 A N -1.209 121.674 122.820 0.104 0.000 2.121 44 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 44 A C 1.786 179.380 177.584 0.017 0.000 1.154 44 A CA 2.229 54.300 52.037 0.058 0.000 0.679 44 A CB -0.258 18.757 19.000 0.025 0.000 0.795 44 A HN 0.628 nan 8.150 nan 0.000 0.458 45 D N -1.209 119.187 120.400 -0.006 0.000 2.378 45 D HA 0.136 4.776 4.640 -0.000 0.000 0.227 45 D C -0.369 175.577 176.300 -0.590 0.000 1.012 45 D CA 0.678 54.509 54.000 -0.280 0.000 0.905 45 D CB -0.049 40.528 40.800 -0.372 0.000 0.895 45 D HN 0.457 nan 8.370 nan 0.000 0.532 46 F N -0.155 119.791 119.950 -0.007 0.000 2.588 46 F HA 0.368 4.895 4.527 -0.000 0.000 0.314 46 F C 0.275 176.069 175.800 -0.010 0.000 1.069 46 F CA -1.151 56.844 58.000 -0.008 0.000 0.931 46 F CB 2.130 41.127 39.000 -0.006 0.000 1.260 46 F HN -0.424 nan 8.300 nan 0.000 0.465 47 E N 1.287 121.594 120.200 0.178 0.000 2.234 47 E HA 0.643 4.993 4.350 -0.000 0.000 0.266 47 E C -1.930 174.715 176.600 0.076 0.000 0.877 47 E CA -0.655 55.798 56.400 0.089 0.000 0.758 47 E CB 2.374 32.097 29.700 0.037 0.000 1.170 47 E HN 0.443 nan 8.360 nan 0.000 0.415 48 V N 5.629 125.565 119.914 0.036 0.000 2.435 48 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 48 V C -0.166 175.906 176.094 -0.037 0.000 1.030 48 V CA -0.580 61.723 62.300 0.004 0.000 0.881 48 V CB 1.433 33.248 31.823 -0.013 0.000 0.983 48 V HN 0.592 nan 8.190 nan 0.000 0.445 49 I N 4.030 124.563 120.570 -0.062 0.000 2.382 49 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 49 I C -0.053 176.007 176.117 -0.095 0.000 1.002 49 I CA -0.332 60.895 61.300 -0.122 0.000 1.135 49 I CB 1.658 39.501 38.000 -0.262 0.000 1.288 49 I HN 0.595 nan 8.210 nan 0.000 0.448 50 E N 6.580 126.733 120.200 -0.078 0.000 2.081 50 E HA 0.266 4.616 4.350 -0.000 0.000 0.281 50 E C -0.670 175.949 176.600 0.031 0.000 0.986 50 E CA -0.341 56.023 56.400 -0.060 0.000 0.796 50 E CB 1.098 30.736 29.700 -0.104 0.000 1.085 50 E HN 0.395 nan 8.360 nan 0.000 0.398 51 E N 2.524 122.778 120.200 0.089 0.000 3.568 51 E HA 0.205 4.555 4.350 -0.000 0.000 0.213 51 E C -0.562 176.055 176.600 0.029 0.000 1.197 51 E CA -0.333 56.172 56.400 0.175 0.000 1.126 51 E CB 1.304 31.253 29.700 0.415 0.000 1.285 51 E HN 0.565 nan 8.360 nan 0.000 0.418 52 G N 1.320 110.144 108.800 0.039 0.000 2.368 52 G HA2 0.496 4.456 3.960 -0.000 0.000 0.320 52 G HA3 0.496 4.456 3.960 -0.000 0.000 0.320 52 G C -0.951 173.969 174.900 0.033 0.000 1.158 52 G CA -0.468 44.643 45.100 0.018 0.000 0.912 52 G HN 0.174 nan 8.290 nan 0.000 0.456 53 L N 2.382 123.523 121.223 -0.138 0.000 2.349 53 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 53 L C 0.275 177.045 176.870 -0.167 0.000 0.996 53 L CA -0.457 54.260 54.840 -0.204 0.000 0.825 53 L CB 1.784 43.672 42.059 -0.285 0.000 1.243 53 L HN 0.394 nan 8.230 nan 0.000 0.412 54 S N 4.182 119.746 115.700 -0.227 0.000 2.552 54 S HA 0.435 4.904 4.470 -0.000 0.000 0.289 54 S C 1.142 175.705 174.600 -0.062 0.000 1.304 54 S CA 0.419 58.559 58.200 -0.100 0.000 1.063 54 S CB 0.702 63.853 63.200 -0.082 0.000 0.848 54 S HN 1.611 nan 8.310 nan 0.000 0.499 55 A N 1.755 124.566 122.820 -0.014 0.000 3.383 55 A HA -0.222 4.098 4.320 -0.000 0.000 0.264 55 A C 0.703 178.303 177.584 0.027 0.000 1.154 55 A CA 1.207 53.261 52.037 0.029 0.000 1.179 55 A CB -1.818 17.218 19.000 0.060 0.000 1.133 55 A HN 0.795 nan 8.150 nan 0.000 0.933 56 R N 1.057 121.537 120.500 -0.034 0.000 2.570 56 R HA 0.380 4.720 4.340 -0.000 0.000 0.277 56 R C 0.766 177.043 176.300 -0.037 0.000 1.039 56 R CA 0.943 57.006 56.100 -0.062 0.000 1.065 56 R CB 0.298 30.498 30.300 -0.168 0.000 0.964 56 R HN 0.749 nan 8.270 nan 0.000 0.428 57 T N -0.056 114.470 114.554 -0.047 0.000 2.948 57 T HA 0.171 4.521 4.350 -0.000 0.000 0.285 57 T C 1.517 176.194 174.700 -0.039 0.000 1.019 57 T CA -0.203 61.840 62.100 -0.095 0.000 1.013 57 T CB 1.563 70.268 68.868 -0.271 0.000 1.117 57 T HN 0.718 nan 8.240 nan 0.000 0.533 58 T N -0.089 114.444 114.554 -0.036 0.000 2.595 58 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 58 T C 1.097 175.815 174.700 0.030 0.000 1.058 58 T CA 1.617 63.734 62.100 0.029 0.000 1.166 58 T CB -0.612 68.271 68.868 0.025 0.000 0.863 58 T HN 0.919 nan 8.240 nan 0.000 0.415 59 N N 0.255 118.937 118.700 -0.031 0.000 2.423 59 N HA 0.210 4.950 4.740 -0.000 0.000 0.262 59 N C -0.950 174.530 175.510 -0.050 0.000 1.467 59 N CA -0.503 52.541 53.050 -0.010 0.000 0.847 59 N CB -0.523 37.968 38.487 0.007 0.000 1.394 59 N HN 0.670 nan 8.380 nan 0.000 0.495 60 I N 0.488 120.984 120.570 -0.124 0.000 2.466 60 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 60 I C -1.156 174.912 176.117 -0.082 0.000 1.026 60 I CA -0.478 60.730 61.300 -0.153 0.000 1.078 60 I CB 1.513 39.306 38.000 -0.344 0.000 1.249 60 I HN -0.143 nan 8.210 nan 0.000 0.429 61 D N 6.445 126.870 120.400 0.041 0.000 2.458 61 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 61 D C -0.392 176.076 176.300 0.279 0.000 1.146 61 D CA 0.435 54.508 54.000 0.122 0.000 0.877 61 D CB 0.782 41.649 40.800 0.111 0.000 1.176 61 D HN 0.422 nan 8.370 nan 0.000 0.461 62 D N 2.605 123.194 120.400 0.315 0.000 2.312 62 D HA 0.071 4.711 4.640 -0.000 0.000 0.252 62 D C -1.498 174.931 176.300 0.216 0.000 1.150 62 D CA -1.754 52.510 54.000 0.440 0.000 0.870 62 D CB 1.607 42.642 40.800 0.391 0.000 1.153 62 D HN 0.080 nan 8.370 nan 0.000 0.457 63 P HA -0.089 nan 4.420 nan 0.000 0.226 63 P C 1.002 178.289 177.300 -0.021 0.000 1.153 63 P CA 0.923 64.041 63.100 0.031 0.000 0.777 63 P CB 0.097 31.777 31.700 -0.033 0.000 0.794 64 T N -5.469 109.060 114.554 -0.041 0.000 3.060 64 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 64 T C 0.264 174.966 174.700 0.004 0.000 1.079 64 T CA -0.057 62.016 62.100 -0.045 0.000 1.013 64 T CB -0.032 68.787 68.868 -0.082 0.000 0.975 64 T HN -0.082 nan 8.240 nan 0.000 0.518 65 D N 1.099 121.523 120.400 0.040 0.000 2.548 65 D HA 0.233 4.873 4.640 -0.000 0.000 0.214 65 D C -2.543 173.795 176.300 0.063 0.000 1.345 65 D CA -1.591 52.437 54.000 0.046 0.000 0.945 65 D CB 2.380 43.211 40.800 0.052 0.000 1.499 65 D HN -0.132 nan 8.370 nan 0.000 0.579 66 P HA 0.047 nan 4.420 nan 0.000 0.242 66 P C 0.775 178.114 177.300 0.065 0.000 1.197 66 P CA 0.202 63.339 63.100 0.061 0.000 0.765 66 P CB 0.381 32.111 31.700 0.050 0.000 0.936 67 R N -0.500 120.031 120.500 0.053 0.000 2.297 67 R HA 0.230 4.570 4.340 -0.000 0.000 0.197 67 R C 1.793 178.108 176.300 0.024 0.000 0.943 67 R CA 0.254 56.379 56.100 0.042 0.000 1.038 67 R CB -0.165 30.142 30.300 0.012 0.000 0.957 67 R HN 0.260 nan 8.270 nan 0.000 0.484 68 L N 0.349 121.598 121.223 0.043 0.000 2.607 68 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 68 L C 0.534 177.422 176.870 0.030 0.000 1.123 68 L CA -0.204 54.653 54.840 0.028 0.000 0.890 68 L CB -0.125 41.980 42.059 0.077 0.000 1.103 68 L HN 0.071 nan 8.230 nan 0.000 0.468 69 N N 1.457 120.193 118.700 0.059 0.000 2.402 69 N HA 0.047 4.787 4.740 -0.000 0.000 0.252 69 N C 1.127 176.712 175.510 0.125 0.000 1.118 69 N CA 0.301 53.391 53.050 0.066 0.000 0.945 69 N CB 1.779 40.311 38.487 0.075 0.000 1.147 69 N HN 0.124 nan 8.380 nan 0.000 0.495 70 G N 3.160 112.041 108.800 0.135 0.000 2.469 70 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 70 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 70 G C 1.247 176.367 174.900 0.367 0.000 1.150 70 G CA 1.051 46.342 45.100 0.318 0.000 0.763 70 G HN 0.679 nan 8.290 nan 0.000 0.561 71 A N 0.286 123.228 122.820 0.204 0.000 2.066 71 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 71 A C 2.608 180.267 177.584 0.125 0.000 1.157 71 A CA 1.858 53.975 52.037 0.133 0.000 0.670 71 A CB -0.244 18.802 19.000 0.077 0.000 0.804 71 A HN 0.290 nan 8.150 nan 0.000 0.453 72 S N -2.049 113.743 115.700 0.155 0.000 2.406 72 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 72 S C 1.692 176.404 174.600 0.186 0.000 1.020 72 S CA 1.206 59.491 58.200 0.141 0.000 0.965 72 S CB -0.364 62.919 63.200 0.138 0.000 0.798 72 S HN 0.745 nan 8.310 nan 0.000 0.488 73 Y N 0.938 121.308 120.300 0.115 0.000 2.441 73 Y HA 0.224 4.774 4.550 -0.000 0.000 0.288 73 Y C 1.895 177.832 175.900 0.061 0.000 1.118 73 Y CA 0.193 58.372 58.100 0.132 0.000 1.215 73 Y CB -0.171 38.440 38.460 0.252 0.000 1.118 73 Y HN 0.130 nan 8.280 nan 0.000 0.547 74 L N 1.540 122.862 121.223 0.164 0.000 2.012 74 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 74 L C -0.982 175.789 176.870 -0.165 0.000 1.073 74 L CA 2.108 56.817 54.840 -0.217 0.000 0.748 74 L CB -1.626 40.144 42.059 -0.483 0.000 0.891 74 L HN 0.043 nan 8.230 nan 0.000 0.431 75 P HA -0.125 nan 4.420 nan 0.000 0.215 75 P C 1.803 179.046 177.300 -0.095 0.000 1.153 75 P CA 1.916 64.969 63.100 -0.079 0.000 0.853 75 P CB -0.032 31.641 31.700 -0.044 0.000 0.788 76 S N -1.335 114.288 115.700 -0.128 0.000 2.383 76 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 76 S C 2.121 176.595 174.600 -0.209 0.000 1.026 76 S CA 1.213 59.310 58.200 -0.171 0.000 0.981 76 S CB -1.524 61.544 63.200 -0.220 0.000 0.818 76 S HN 0.272 nan 8.310 nan 0.000 0.472 77 C N 1.789 120.944 119.300 -0.243 0.000 2.413 77 C HA -0.015 4.445 4.460 -0.000 0.000 0.276 77 C C 2.456 177.446 174.990 -0.000 0.000 1.236 77 C CA 0.661 59.613 59.018 -0.109 0.000 1.735 77 C CB -1.568 26.204 27.740 0.054 0.000 2.031 77 C HN 0.557 nan 8.230 nan 0.000 0.474 78 L N 1.055 122.255 121.223 -0.039 0.000 2.017 78 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 78 L C 3.004 179.870 176.870 -0.007 0.000 1.073 78 L CA 1.750 56.587 54.840 -0.005 0.000 0.745 78 L CB -0.839 41.196 42.059 -0.040 0.000 0.894 78 L HN 0.405 nan 8.230 nan 0.000 0.432 79 A N -0.644 122.152 122.820 -0.040 0.000 1.972 79 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 79 A C 2.342 179.887 177.584 -0.065 0.000 1.169 79 A CA 2.275 54.292 52.037 -0.033 0.000 0.635 79 A CB -0.889 18.087 19.000 -0.040 0.000 0.810 79 A HN 0.401 nan 8.150 nan 0.000 0.446 80 T N -0.973 113.493 114.554 -0.146 0.000 2.788 80 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 80 T C 1.480 175.983 174.700 -0.328 0.000 1.044 80 T CA 1.551 63.482 62.100 -0.282 0.000 1.139 80 T CB -0.313 68.275 68.868 -0.466 0.000 0.867 80 T HN 0.642 nan 8.240 nan 0.000 0.454 81 H N -0.245 118.816 119.070 -0.015 0.000 2.652 81 H HA 0.367 4.923 4.556 -0.000 0.000 0.274 81 H C 0.544 175.836 175.328 -0.061 0.000 1.021 81 H CA -0.235 55.801 56.048 -0.020 0.000 1.187 81 H CB -0.022 29.741 29.762 0.003 0.000 1.505 81 H HN 0.292 nan 8.280 nan 0.000 0.530 82 L N 4.019 125.249 121.223 0.011 0.000 2.514 82 L HA 0.040 4.380 4.340 -0.000 0.000 0.280 82 L C -1.656 175.056 176.870 -0.264 0.000 1.223 82 L CA -1.299 53.479 54.840 -0.103 0.000 0.864 82 L CB 0.141 42.204 42.059 0.007 0.000 1.118 82 L HN -0.028 nan 8.230 nan 0.000 0.494 83 P HA 0.290 nan 4.420 nan 0.000 0.280 83 P C -1.025 176.122 177.300 -0.254 0.000 1.244 83 P CA -0.173 62.517 63.100 -0.685 0.000 0.784 83 P CB 1.175 32.292 31.700 -0.972 0.000 0.913 84 L N 2.262 123.402 121.223 -0.139 0.000 2.354 84 L HA 0.393 4.732 4.340 -0.000 0.000 0.264 84 L C 1.072 177.929 176.870 -0.022 0.000 1.008 84 L CA -0.549 54.262 54.840 -0.048 0.000 0.819 84 L CB 2.290 44.347 42.059 -0.003 0.000 1.339 84 L HN 0.284 nan 8.230 nan 0.000 0.420 85 D N 0.889 121.293 120.400 0.006 0.000 2.379 85 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 85 D C -0.390 175.937 176.300 0.044 0.000 1.006 85 D CA 0.751 54.768 54.000 0.028 0.000 0.893 85 D CB 1.519 42.343 40.800 0.041 0.000 1.019 85 D HN 0.079 nan 8.370 nan 0.000 0.503 86 L N 0.746 122.000 121.223 0.052 0.000 2.505 86 L HA 0.347 4.687 4.340 -0.000 0.000 0.259 86 L C -1.802 175.105 176.870 0.062 0.000 0.952 86 L CA -0.739 54.136 54.840 0.058 0.000 0.840 86 L CB 2.486 44.585 42.059 0.067 0.000 1.358 86 L HN -0.340 nan 8.230 nan 0.000 0.409 87 V N 5.530 125.483 119.914 0.065 0.000 2.407 87 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 87 V C -0.073 176.087 176.094 0.110 0.000 1.018 87 V CA -0.416 61.935 62.300 0.085 0.000 0.842 87 V CB 1.536 33.394 31.823 0.058 0.000 0.996 87 V HN 0.584 nan 8.190 nan 0.000 0.426 88 I N 6.370 127.031 120.570 0.152 0.000 2.315 88 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 88 I C -0.165 176.095 176.117 0.238 0.000 1.006 88 I CA 0.060 61.464 61.300 0.173 0.000 1.265 88 I CB 0.941 39.062 38.000 0.201 0.000 1.387 88 I HN 0.482 nan 8.210 nan 0.000 0.475 92 G N -0.715 108.172 108.800 0.145 0.000 2.624 92 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.190 92 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.190 92 G C 0.688 175.623 174.900 0.059 0.000 1.008 92 G CA 0.349 45.533 45.100 0.140 0.000 0.731 92 G HN 0.539 nan 8.290 nan 0.000 0.478 93 T N 1.756 116.338 114.554 0.047 0.000 2.684 93 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 93 T C 2.165 176.953 174.700 0.148 0.000 1.036 93 T CA 1.702 63.825 62.100 0.037 0.000 1.148 93 T CB -0.262 68.584 68.868 -0.037 0.000 0.863 93 T HN 0.365 nan 8.240 nan 0.000 0.436 94 N N 1.153 119.922 118.700 0.116 0.000 2.331 94 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 94 N C 1.325 176.899 175.510 0.106 0.000 1.019 94 N CA 0.863 53.993 53.050 0.134 0.000 0.881 94 N CB -0.377 38.170 38.487 0.101 0.000 0.972 94 N HN 0.428 nan 8.380 nan 0.000 0.435 95 D N -0.496 119.900 120.400 -0.007 0.000 2.265 95 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 95 D C 1.716 178.046 176.300 0.051 0.000 0.977 95 D CA 1.150 55.085 54.000 -0.109 0.000 0.871 95 D CB -0.275 40.457 40.800 -0.113 0.000 0.925 95 D HN 0.394 nan 8.370 nan 0.000 0.485 96 T N -2.208 112.393 114.554 0.078 0.000 3.148 96 T HA 0.054 4.404 4.350 -0.000 0.000 0.253 96 T C 0.679 175.387 174.700 0.013 0.000 1.134 96 T CA -0.315 61.828 62.100 0.071 0.000 1.051 96 T CB -0.114 68.809 68.868 0.092 0.000 0.959 96 T HN -0.092 nan 8.240 nan 0.000 0.525 97 K N 0.900 121.210 120.400 -0.150 0.000 2.485 97 K HA 0.403 4.723 4.320 -0.000 0.000 0.277 97 K C 1.563 177.869 176.600 -0.491 0.000 0.990 97 K CA 0.069 55.995 56.287 -0.602 0.000 0.994 97 K CB 0.510 32.327 32.500 -1.138 0.000 0.906 97 K HN 0.205 nan 8.250 nan 0.000 0.488 98 A N 3.175 125.757 122.820 -0.397 0.000 1.940 98 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 98 A C 1.852 179.325 177.584 -0.185 0.000 1.176 98 A CA 1.654 53.570 52.037 -0.203 0.000 0.631 98 A CB -0.842 18.083 19.000 -0.125 0.000 0.814 98 A HN 0.885 nan 8.150 nan 0.000 0.446 99 Y N -3.284 116.841 120.300 -0.291 0.000 2.571 99 Y HA 0.140 4.690 4.550 -0.000 0.000 0.294 99 Y C 1.623 177.374 175.900 -0.250 0.000 1.141 99 Y CA 0.406 58.328 58.100 -0.297 0.000 1.308 99 Y CB -0.963 37.268 38.460 -0.382 0.000 1.002 99 Y HN 0.231 nan 8.280 nan 0.000 0.551 100 F N 0.892 120.723 119.950 -0.199 0.000 2.512 100 F HA 0.152 4.679 4.527 -0.000 0.000 0.296 100 F C 0.913 176.682 175.800 -0.051 0.000 1.110 100 F CA 0.245 58.184 58.000 -0.101 0.000 1.446 100 F CB -0.075 38.812 39.000 -0.188 0.000 1.092 100 F HN -0.152 nan 8.300 nan 0.000 0.554 101 R N 1.021 121.578 120.500 0.094 0.000 3.322 101 R HA -0.200 4.140 4.340 -0.000 0.000 0.253 101 R C -0.518 175.815 176.300 0.055 0.000 0.987 101 R CA 0.261 56.394 56.100 0.055 0.000 0.666 101 R CB -1.854 28.477 30.300 0.052 0.000 1.072 101 R HN 0.310 nan 8.270 nan 0.000 0.447 102 R N 0.585 121.119 120.500 0.057 0.000 2.407 102 R HA 0.255 4.595 4.340 -0.000 0.000 0.303 102 R C 0.727 177.033 176.300 0.010 0.000 0.981 102 R CA -0.147 55.970 56.100 0.028 0.000 0.905 102 R CB 1.452 31.758 30.300 0.010 0.000 1.099 102 R HN 0.209 nan 8.270 nan 0.000 0.459 103 T N -0.446 114.109 114.554 0.002 0.000 2.874 103 T HA 0.233 4.583 4.350 -0.000 0.000 0.281 103 T C -1.866 172.828 174.700 -0.011 0.000 0.994 103 T CA -1.871 60.224 62.100 -0.007 0.000 1.015 103 T CB 1.433 70.296 68.868 -0.009 0.000 1.028 103 T HN 0.219 nan 8.240 nan 0.000 0.523 104 P HA -0.101 nan 4.420 nan 0.000 0.216 104 P C 1.679 178.978 177.300 -0.002 0.000 1.150 104 P CA 0.442 63.526 63.100 -0.028 0.000 0.843 104 P CB -0.083 31.585 31.700 -0.052 0.000 0.787 105 L N 0.073 121.291 121.223 -0.009 0.000 2.012 105 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 105 L C 1.594 178.467 176.870 0.005 0.000 1.073 105 L CA 2.115 56.952 54.840 -0.006 0.000 0.748 105 L CB -1.453 40.593 42.059 -0.022 0.000 0.891 105 L HN -0.134 nan 8.230 nan 0.000 0.431 106 D N -0.097 120.304 120.400 0.001 0.000 2.133 106 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 106 D C 2.289 178.596 176.300 0.011 0.000 0.997 106 D CA 2.129 56.128 54.000 -0.000 0.000 0.840 106 D CB -0.159 40.638 40.800 -0.006 0.000 0.947 106 D HN 0.496 nan 8.370 nan 0.000 0.452 107 I N 0.871 121.461 120.570 0.033 0.000 2.286 107 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 107 I C 2.496 178.715 176.117 0.170 0.000 1.104 107 I CA 0.743 62.090 61.300 0.079 0.000 1.397 107 I CB -0.235 37.813 38.000 0.081 0.000 1.072 107 I HN -0.096 nan 8.210 nan 0.000 0.417 108 A N 1.171 124.108 122.820 0.195 0.000 1.933 108 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 108 A C 2.305 179.913 177.584 0.040 0.000 1.175 108 A CA 1.369 53.521 52.037 0.192 0.000 0.628 108 A CB -0.800 18.298 19.000 0.164 0.000 0.814 108 A HN 0.373 nan 8.150 nan 0.000 0.444 109 L N -0.377 120.858 121.223 0.021 0.000 2.083 109 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 109 L C 2.016 178.882 176.870 -0.006 0.000 1.083 109 L CA 0.391 55.227 54.840 -0.007 0.000 0.752 109 L CB -0.903 41.149 42.059 -0.013 0.000 0.899 109 L HN 0.484 nan 8.230 nan 0.000 0.433 113 V N 3.393 123.305 119.914 -0.004 0.000 2.295 113 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 113 V C 2.546 178.643 176.094 0.005 0.000 1.049 113 V CA 2.344 64.647 62.300 0.005 0.000 1.024 113 V CB -0.896 30.933 31.823 0.010 0.000 0.648 113 V HN 0.552 nan 8.190 nan 0.000 0.447 114 L N -0.512 120.715 121.223 0.008 0.000 2.046 114 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 114 L C 2.475 179.340 176.870 -0.008 0.000 1.077 114 L CA 1.053 55.897 54.840 0.006 0.000 0.747 114 L CB -0.792 41.298 42.059 0.050 0.000 0.896 114 L HN 0.198 nan 8.230 nan 0.000 0.432 115 V N -0.437 119.474 119.914 -0.005 0.000 2.295 115 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 115 V C 2.582 178.680 176.094 0.006 0.000 1.049 115 V CA 2.402 64.703 62.300 0.003 0.000 1.024 115 V CB -0.924 30.902 31.823 0.005 0.000 0.648 115 V HN 0.475 nan 8.190 nan 0.000 0.447 116 T N -0.470 114.089 114.554 0.008 0.000 2.759 116 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 116 T C 1.931 176.631 174.700 0.001 0.000 1.042 116 T CA 1.715 63.822 62.100 0.011 0.000 1.140 116 T CB -0.284 68.594 68.868 0.016 0.000 0.864 116 T HN 0.569 nan 8.240 nan 0.000 0.455 117 Q N 0.197 119.992 119.800 -0.009 0.000 2.084 117 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 117 Q C 2.572 178.557 176.000 -0.026 0.000 0.978 117 Q CA 1.155 56.944 55.803 -0.022 0.000 0.844 117 Q CB -0.368 28.346 28.738 -0.040 0.000 0.898 117 Q HN 0.375 nan 8.270 nan 0.000 0.426 118 V N 1.060 120.958 119.914 -0.026 0.000 2.307 118 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 118 V C 2.142 178.236 176.094 -0.000 0.000 1.045 118 V CA 1.521 63.810 62.300 -0.017 0.000 1.024 118 V CB -0.514 31.304 31.823 -0.009 0.000 0.651 118 V HN 0.346 nan 8.190 nan 0.000 0.449 119 L N 0.753 121.979 121.223 0.006 0.000 2.201 119 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 119 L C 2.262 179.138 176.870 0.011 0.000 1.105 119 L CA 1.832 56.679 54.840 0.012 0.000 0.775 119 L CB -0.814 41.254 42.059 0.015 0.000 0.913 119 L HN 0.577 nan 8.230 nan 0.000 0.440 120 T N -4.975 109.583 114.554 0.007 0.000 3.145 120 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 120 T C 1.468 176.172 174.700 0.006 0.000 1.039 120 T CA 0.335 62.439 62.100 0.007 0.000 0.928 120 T CB 0.042 68.913 68.868 0.005 0.000 1.029 120 T HN 0.289 nan 8.240 nan 0.000 0.554 121 S N 0.691 116.395 115.700 0.007 0.000 2.593 121 S HA 0.517 4.987 4.470 -0.000 0.000 0.217 121 S C 1.183 175.796 174.600 0.022 0.000 0.966 121 S CA -0.220 57.984 58.200 0.007 0.000 0.914 121 S CB -0.478 62.722 63.200 0.000 0.000 0.776 121 S HN 0.765 nan 8.310 nan 0.000 0.523 122 A N 0.959 123.795 122.820 0.027 0.000 2.587 122 A HA 0.463 4.783 4.320 -0.000 0.000 0.233 122 A C 1.654 179.262 177.584 0.040 0.000 1.049 122 A CA 0.465 52.527 52.037 0.041 0.000 0.754 122 A CB -1.090 17.929 19.000 0.032 0.000 0.977 122 A HN 1.571 nan 8.150 nan 0.000 0.509 123 G N 1.153 109.990 108.800 0.061 0.000 2.304 123 G HA2 0.035 3.995 3.960 -0.000 0.000 0.252 123 G HA3 0.035 3.995 3.960 -0.000 0.000 0.252 123 G C 1.912 176.844 174.900 0.053 0.000 1.014 123 G CA 1.056 46.182 45.100 0.045 0.000 0.619 123 G HN 2.923 nan 8.290 nan 0.000 0.525 124 G N -1.033 107.798 108.800 0.051 0.000 2.672 124 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.324 124 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.324 124 G C 0.410 175.320 174.900 0.018 0.000 1.286 124 G CA 1.561 46.683 45.100 0.037 0.000 1.004 124 G HN 1.632 nan 8.290 nan 0.000 0.548 125 V N 1.707 121.630 119.914 0.015 0.000 2.294 125 V HA 0.574 4.694 4.120 -0.000 0.000 0.272 125 V C 1.298 177.394 176.094 0.003 0.000 1.027 125 V CA 0.939 63.240 62.300 0.003 0.000 0.823 125 V CB 0.100 31.919 31.823 -0.005 0.000 1.030 125 V HN 2.575 nan 8.190 nan 0.000 0.457 126 G N 3.806 112.602 108.800 -0.006 0.000 2.249 126 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 126 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 126 G C 0.302 175.180 174.900 -0.038 0.000 1.036 126 G CA 0.677 45.766 45.100 -0.019 0.000 0.824 126 G HN 1.083 nan 8.290 nan 0.000 0.504 127 T N -4.043 110.488 114.554 -0.038 0.000 2.949 127 T HA 0.696 5.046 4.350 -0.000 0.000 0.287 127 T C 1.379 175.987 174.700 -0.153 0.000 1.034 127 T CA 0.718 62.746 62.100 -0.120 0.000 1.018 127 T CB 1.748 70.571 68.868 -0.075 0.000 1.135 127 T HN 0.842 nan 8.240 nan 0.000 0.532 128 T N -1.707 112.657 114.554 -0.316 0.000 3.107 128 T HA 0.248 4.598 4.350 -0.000 0.000 0.249 128 T C 0.137 174.734 174.700 -0.171 0.000 1.096 128 T CA -0.305 61.654 62.100 -0.236 0.000 1.012 128 T CB -0.917 67.798 68.868 -0.256 0.000 0.977 128 T HN 0.637 nan 8.240 nan 0.000 0.527 129 Y N 3.130 123.430 120.300 0.001 0.000 2.346 129 Y HA 0.378 4.928 4.550 -0.000 0.000 0.330 129 Y C -1.787 174.116 175.900 0.004 0.000 1.178 129 Y CA -2.691 55.411 58.100 0.004 0.000 1.331 129 Y CB 0.711 39.175 38.460 0.007 0.000 1.253 129 Y HN 0.092 nan 8.280 nan 0.000 0.529 130 P HA 0.191 nan 4.420 nan 0.000 0.277 130 P C -1.060 176.290 177.300 0.082 0.000 1.271 130 P CA -0.549 62.611 63.100 0.100 0.000 0.795 130 P CB 0.782 32.528 31.700 0.078 0.000 1.101 131 A N 1.729 124.581 122.820 0.053 0.000 2.425 131 A HA 0.451 4.771 4.320 -0.000 0.000 0.249 131 A C -1.836 175.768 177.584 0.034 0.000 1.084 131 A CA -0.995 51.065 52.037 0.039 0.000 0.781 131 A CB -1.296 17.721 19.000 0.028 0.000 1.019 131 A HN 0.445 nan 8.150 nan 0.000 0.490 132 P HA 0.236 nan 4.420 nan 0.000 0.276 132 P C -0.480 176.838 177.300 0.030 0.000 1.261 132 P CA -0.401 62.715 63.100 0.028 0.000 0.800 132 P CB 0.617 32.332 31.700 0.025 0.000 1.066 133 K N -0.346 120.075 120.400 0.035 0.000 2.149 133 K HA 0.399 4.719 4.320 -0.000 0.000 0.245 133 K C -0.216 176.409 176.600 0.041 0.000 1.024 133 K CA -0.536 55.773 56.287 0.038 0.000 0.899 133 K CB 0.417 32.941 32.500 0.040 0.000 1.038 133 K HN 0.173 nan 8.250 nan 0.000 0.496 134 V N 1.949 121.890 119.914 0.045 0.000 2.823 134 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 134 V C -1.791 174.341 176.094 0.063 0.000 1.072 134 V CA -0.990 61.342 62.300 0.053 0.000 0.937 134 V CB 1.857 33.707 31.823 0.045 0.000 1.013 134 V HN 0.521 nan 8.190 nan 0.000 0.430 135 L N 6.380 127.646 121.223 0.073 0.000 2.372 135 L HA 0.673 5.013 4.340 -0.000 0.000 0.274 135 L C -0.836 176.094 176.870 0.100 0.000 0.988 135 L CA -0.068 54.819 54.840 0.078 0.000 0.833 135 L CB 1.854 43.941 42.059 0.046 0.000 1.236 135 L HN 0.470 nan 8.230 nan 0.000 0.410 136 V N 5.928 125.922 119.914 0.133 0.000 2.461 136 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 136 V C -0.234 175.975 176.094 0.192 0.000 1.047 136 V CA -0.418 61.975 62.300 0.155 0.000 0.955 136 V CB 1.442 33.378 31.823 0.189 0.000 0.988 136 V HN 0.531 nan 8.190 nan 0.000 0.471 137 V N 4.656 124.682 119.914 0.185 0.000 2.407 137 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 137 V C 0.200 176.476 176.094 0.304 0.000 1.018 137 V CA -0.602 61.778 62.300 0.133 0.000 0.842 137 V CB 2.046 33.927 31.823 0.096 0.000 0.996 137 V HN 0.970 nan 8.190 nan 0.000 0.426 138 S N 6.602 122.492 115.700 0.317 0.000 2.528 138 S HA 0.508 4.978 4.470 -0.000 0.000 0.277 138 S C -2.145 172.487 174.600 0.053 0.000 1.297 138 S CA -1.120 57.228 58.200 0.248 0.000 1.052 138 S CB 1.076 64.365 63.200 0.149 0.000 0.917 138 S HN 0.604 nan 8.310 nan 0.000 0.492 139 P HA 0.350 nan 4.420 nan 0.000 0.274 139 P C -2.776 174.511 177.300 -0.022 0.000 1.246 139 P CA -1.645 61.476 63.100 0.035 0.000 0.795 139 P CB -0.732 30.991 31.700 0.040 0.000 1.006 140 P HA 0.291 nan 4.420 nan 0.000 0.274 140 P C -2.404 174.860 177.300 -0.061 0.000 1.237 140 P CA -1.632 61.439 63.100 -0.049 0.000 0.793 140 P CB -1.358 30.316 31.700 -0.044 0.000 0.977 141 P HA 0.073 nan 4.420 nan 0.000 0.267 141 P C -0.022 177.206 177.300 -0.119 0.000 1.200 141 P CA 0.230 63.269 63.100 -0.102 0.000 0.772 141 P CB 0.261 31.905 31.700 -0.093 0.000 0.855 142 L N 1.146 122.268 121.223 -0.169 0.000 2.473 142 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 142 L C 0.929 177.697 176.870 -0.169 0.000 1.243 142 L CA 0.160 54.858 54.840 -0.237 0.000 0.822 142 L CB -0.132 41.703 42.059 -0.373 0.000 1.101 142 L HN 0.414 nan 8.230 nan 0.000 0.507 143 A N 0.935 123.649 122.820 -0.176 0.000 2.437 143 A HA 0.840 5.160 4.320 -0.000 0.000 0.292 143 A C -2.511 175.013 177.584 -0.101 0.000 1.173 143 A CA -1.455 50.517 52.037 -0.110 0.000 0.785 143 A CB 0.610 19.564 19.000 -0.076 0.000 1.351 143 A HN 0.485 nan 8.150 nan 0.000 0.431 147 H N 2.320 121.525 119.070 0.226 0.000 2.819 147 H HA 0.152 4.708 4.556 -0.000 0.000 0.303 147 H C -1.705 173.743 175.328 0.201 0.000 1.058 147 H CA -0.973 55.201 56.048 0.210 0.000 1.471 147 H CB 1.681 31.579 29.762 0.226 0.000 1.480 147 H HN -0.101 nan 8.280 nan 0.000 0.517 148 P HA -0.182 nan 4.420 nan 0.000 0.218 148 P C 1.801 179.318 177.300 0.361 0.000 1.148 148 P CA 1.158 64.380 63.100 0.205 0.000 0.822 148 P CB -0.040 31.717 31.700 0.095 0.000 0.784 149 W N -0.554 120.984 121.300 0.397 0.000 2.379 149 W HA -0.132 4.528 4.660 -0.000 0.000 0.307 149 W C 1.802 178.426 176.519 0.175 0.000 1.200 149 W CA 0.937 58.376 57.345 0.156 0.000 1.297 149 W CB -0.843 28.586 29.460 -0.052 0.000 1.140 149 W HN -0.086 nan 8.180 nan 0.000 0.507 150 F N 1.183 121.247 119.950 0.190 0.000 2.126 150 F HA -0.318 4.209 4.527 -0.000 0.000 0.299 150 F C 2.737 178.582 175.800 0.076 0.000 1.096 150 F CA 1.624 59.689 58.000 0.108 0.000 1.255 150 F CB -0.561 38.564 39.000 0.208 0.000 0.997 150 F HN -0.055 nan 8.300 nan 0.000 0.479 151 Q N 0.394 120.361 119.800 0.279 0.000 2.077 151 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 151 Q C 2.254 178.279 176.000 0.042 0.000 0.989 151 Q CA 1.714 57.606 55.803 0.148 0.000 0.853 151 Q CB -0.408 28.402 28.738 0.120 0.000 0.907 151 Q HN 0.484 nan 8.270 nan 0.000 0.418 152 L N 0.504 121.691 121.223 -0.060 0.000 1.976 152 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 152 L C 2.499 179.189 176.870 -0.300 0.000 1.071 152 L CA 1.354 56.076 54.840 -0.198 0.000 0.746 152 L CB -0.614 41.262 42.059 -0.306 0.000 0.890 152 L HN 0.372 nan 8.230 nan 0.000 0.432 153 I N -4.190 116.074 120.570 -0.509 0.000 2.614 153 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 153 I C 1.545 177.402 176.117 -0.434 0.000 1.189 153 I CA 1.475 62.481 61.300 -0.489 0.000 1.462 153 I CB -0.308 37.343 38.000 -0.583 0.000 1.092 153 I HN 0.033 nan 8.210 nan 0.000 0.442 154 F N 1.855 121.711 119.950 -0.158 0.000 2.639 154 F HA 0.295 4.822 4.527 0.000 0.000 0.300 154 F C 1.033 176.769 175.800 -0.108 0.000 1.109 154 F CA -0.642 57.277 58.000 -0.135 0.000 1.335 154 F CB 0.139 39.061 39.000 -0.129 0.000 1.014 154 F HN 0.099 nan 8.300 nan 0.000 0.537 155 E N 0.547 120.759 120.200 0.020 0.000 2.493 155 E HA 0.219 4.569 4.350 -0.000 0.000 0.255 155 E C 1.340 177.943 176.600 0.005 0.000 0.999 155 E CA 1.037 57.441 56.400 0.007 0.000 0.934 155 E CB 0.189 29.875 29.700 -0.024 0.000 0.940 155 E HN 0.525 nan 8.360 nan 0.000 0.473 156 G N 2.932 111.739 108.800 0.012 0.000 2.205 156 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 156 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 156 G C 0.869 175.777 174.900 0.013 0.000 0.980 156 G CA 0.396 45.498 45.100 0.003 0.000 0.632 156 G HN 0.816 nan 8.290 nan 0.000 0.533 157 G N 0.151 108.983 108.800 0.052 0.000 2.402 157 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 157 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 157 G C 1.245 176.142 174.900 -0.005 0.000 1.162 157 G CA 1.641 46.791 45.100 0.083 0.000 0.777 157 G HN 0.683 nan 8.290 nan 0.000 0.539 158 E N -0.118 120.056 120.200 -0.043 0.000 2.058 158 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 158 E C 2.414 178.976 176.600 -0.064 0.000 0.997 158 E CA 1.563 57.914 56.400 -0.082 0.000 0.801 158 E CB -0.145 29.505 29.700 -0.083 0.000 0.746 158 E HN 0.390 nan 8.360 nan 0.000 0.450 159 Q N 1.180 120.953 119.800 -0.044 0.000 2.096 159 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 159 Q C 1.784 177.755 176.000 -0.049 0.000 0.982 159 Q CA 2.148 57.925 55.803 -0.043 0.000 0.850 159 Q CB -0.073 28.646 28.738 -0.031 0.000 0.901 159 Q HN 0.206 nan 8.270 nan 0.000 0.422 160 K N -0.525 119.849 120.400 -0.042 0.000 2.057 160 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 160 K C 2.118 178.671 176.600 -0.077 0.000 1.049 160 K CA 1.750 58.007 56.287 -0.049 0.000 0.931 160 K CB -0.372 32.110 32.500 -0.029 0.000 0.714 160 K HN 0.551 nan 8.250 nan 0.000 0.440 161 T N -0.988 113.518 114.554 -0.080 0.000 2.929 161 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 161 T C 2.029 176.659 174.700 -0.117 0.000 1.085 161 T CA 1.628 63.662 62.100 -0.110 0.000 1.125 161 T CB -0.761 68.039 68.868 -0.114 0.000 0.874 161 T HN 0.330 nan 8.240 nan 0.000 0.494 162 T N -0.106 114.390 114.554 -0.096 0.000 3.007 162 T HA 0.009 4.358 4.350 -0.000 0.000 0.270 162 T C 1.596 176.239 174.700 -0.095 0.000 1.107 162 T CA 0.658 62.704 62.100 -0.089 0.000 1.118 162 T CB -0.242 68.584 68.868 -0.071 0.000 0.889 162 T HN 0.377 nan 8.240 nan 0.000 0.506 163 E N 0.667 120.803 120.200 -0.107 0.000 2.452 163 E HA 0.265 4.615 4.350 -0.000 0.000 0.197 163 E C 2.053 178.553 176.600 -0.166 0.000 1.022 163 E CA 0.029 56.362 56.400 -0.112 0.000 0.890 163 E CB -0.047 29.598 29.700 -0.091 0.000 0.918 163 E HN 0.516 nan 8.360 nan 0.000 0.496 164 L N 0.626 121.707 121.223 -0.237 0.000 2.093 164 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 164 L C 2.493 179.121 176.870 -0.404 0.000 1.085 164 L CA 1.006 55.568 54.840 -0.463 0.000 0.755 164 L CB -0.504 41.179 42.059 -0.626 0.000 0.904 164 L HN 0.055 nan 8.230 nan 0.000 0.435 165 A N 0.308 123.021 122.820 -0.179 0.000 1.902 165 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 165 A C 2.442 179.941 177.584 -0.143 0.000 1.181 165 A CA 1.884 53.922 52.037 0.002 0.000 0.623 165 A CB -0.558 18.477 19.000 0.059 0.000 0.818 165 A HN 0.348 nan 8.150 nan 0.000 0.443 166 R N -0.063 120.356 120.500 -0.135 0.000 2.073 166 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 166 R C 2.140 178.352 176.300 -0.147 0.000 1.134 166 R CA 2.145 58.162 56.100 -0.137 0.000 0.952 166 R CB -0.495 29.747 30.300 -0.095 0.000 0.850 166 R HN 0.497 nan 8.270 nan 0.000 0.433 167 V N -1.597 118.248 119.914 -0.114 0.000 2.453 167 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 167 V C 1.999 178.125 176.094 0.052 0.000 1.048 167 V CA 1.145 63.420 62.300 -0.041 0.000 1.049 167 V CB -1.022 30.793 31.823 -0.014 0.000 0.672 167 V HN 0.193 nan 8.190 nan 0.000 0.457 168 Y N 2.755 122.946 120.300 -0.182 0.000 2.200 168 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 168 Y C 3.223 178.823 175.900 -0.502 0.000 1.137 168 Y CA 1.238 59.217 58.100 -0.201 0.000 1.163 168 Y CB -1.240 37.228 38.460 0.013 0.000 0.988 168 Y HN 0.572 nan 8.280 nan 0.000 0.518 169 S N -0.164 115.080 115.700 -0.760 0.000 2.382 169 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 169 S C 2.281 176.695 174.600 -0.309 0.000 1.027 169 S CA 0.882 58.547 58.200 -0.892 0.000 0.991 169 S CB -0.833 61.867 63.200 -0.833 0.000 0.823 169 S HN 0.313 nan 8.310 nan 0.000 0.469 170 A N 2.152 124.860 122.820 -0.188 0.000 1.877 170 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 170 A C 2.254 179.831 177.584 -0.011 0.000 1.186 170 A CA 1.577 53.571 52.037 -0.073 0.000 0.620 170 A CB -0.999 17.962 19.000 -0.066 0.000 0.822 170 A HN 0.532 nan 8.150 nan 0.000 0.443 171 L N -0.095 121.114 121.223 -0.024 0.000 1.989 171 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 171 L C 2.659 179.576 176.870 0.078 0.000 1.071 171 L CA 2.515 57.365 54.840 0.018 0.000 0.749 171 L CB -0.843 41.212 42.059 -0.008 0.000 0.890 171 L HN 0.338 nan 8.230 nan 0.000 0.431 172 A N -1.430 121.408 122.820 0.029 0.000 1.902 172 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 172 A C 2.530 180.164 177.584 0.083 0.000 1.181 172 A CA 2.014 54.094 52.037 0.071 0.000 0.623 172 A CB -1.226 17.840 19.000 0.110 0.000 0.818 172 A HN 0.604 nan 8.150 nan 0.000 0.443 173 S N -1.417 114.320 115.700 0.062 0.000 2.359 173 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 173 S C 0.908 175.569 174.600 0.102 0.000 1.035 173 S CA 0.755 58.997 58.200 0.069 0.000 1.018 173 S CB -0.511 62.718 63.200 0.048 0.000 0.876 173 S HN 0.446 nan 8.310 nan 0.000 0.448 177 V N -2.007 117.941 119.914 0.057 0.000 2.960 177 V HA 0.768 4.888 4.120 -0.000 0.000 0.315 177 V C -2.659 173.499 176.094 0.106 0.000 1.087 177 V CA -2.618 59.724 62.300 0.071 0.000 0.982 177 V CB 1.839 33.703 31.823 0.068 0.000 1.039 177 V HN -0.078 nan 8.190 nan 0.000 0.437 178 P HA 0.367 nan 4.420 nan 0.000 0.269 178 P C -1.268 176.163 177.300 0.219 0.000 1.209 178 P CA 0.294 63.477 63.100 0.138 0.000 0.776 178 P CB 0.149 31.902 31.700 0.088 0.000 0.876 179 F N 3.958 123.967 119.950 0.098 0.000 2.578 179 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 179 F C -1.981 173.940 175.800 0.202 0.000 1.094 179 F CA -1.232 56.845 58.000 0.127 0.000 0.923 179 F CB 1.320 40.381 39.000 0.101 0.000 1.230 179 F HN 0.203 nan 8.300 nan 0.000 0.450 180 F N 4.849 124.130 119.950 -1.115 0.000 2.581 180 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 180 F C -1.603 173.487 175.800 -1.183 0.000 1.113 180 F CA -0.709 56.717 58.000 -0.957 0.000 0.935 180 F CB 1.333 40.078 39.000 -0.425 0.000 1.232 180 F HN 0.495 nan 8.300 nan 0.000 0.445 181 D N 4.377 123.823 120.400 -1.589 0.000 2.359 181 D HA 0.466 5.106 4.640 -0.000 0.000 0.230 181 D C 0.718 176.377 176.300 -1.068 0.000 1.118 181 D CA 0.228 53.667 54.000 -0.935 0.000 0.844 181 D CB 1.810 42.376 40.800 -0.390 0.000 1.059 181 D HN 0.708 nan 8.370 nan 0.000 0.493 182 A N 3.272 125.742 122.820 -0.583 0.000 1.972 182 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 182 A C 2.038 179.441 177.584 -0.302 0.000 1.169 182 A CA 1.566 53.399 52.037 -0.339 0.000 0.635 182 A CB -0.750 18.168 19.000 -0.137 0.000 0.810 182 A HN 0.639 nan 8.150 nan 0.000 0.446 183 G N -0.069 108.574 108.800 -0.261 0.000 2.498 183 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 183 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 183 G C 1.753 176.529 174.900 -0.205 0.000 1.119 183 G CA 1.449 46.431 45.100 -0.196 0.000 0.766 183 G HN 0.860 nan 8.290 nan 0.000 0.552 184 S N -0.004 115.524 115.700 -0.287 0.000 2.481 184 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 184 S C 1.979 176.478 174.600 -0.169 0.000 0.996 184 S CA 1.351 59.411 58.200 -0.233 0.000 0.942 184 S CB 0.066 63.080 63.200 -0.309 0.000 0.768 184 S HN 0.709 nan 8.310 nan 0.000 0.520 185 V N -1.168 118.643 119.914 -0.172 0.000 3.562 185 V HA 0.557 4.677 4.120 -0.000 0.000 0.270 185 V C 0.284 176.298 176.094 -0.134 0.000 1.418 185 V CA -0.230 62.011 62.300 -0.099 0.000 1.033 185 V CB -0.522 31.300 31.823 -0.002 0.000 0.820 185 V HN 0.643 nan 8.190 nan 0.000 0.441 186 I N -0.806 119.653 120.570 -0.184 0.000 2.894 186 I HA 0.877 5.047 4.170 -0.000 0.000 0.302 186 I C -0.519 175.479 176.117 -0.198 0.000 1.188 186 I CA -0.609 60.559 61.300 -0.220 0.000 1.014 186 I CB 2.274 40.058 38.000 -0.361 0.000 1.242 186 I HN 0.068 nan 8.210 nan 0.000 0.430 187 S N 1.495 117.095 115.700 -0.167 0.000 2.638 187 S HA 0.514 4.984 4.470 -0.000 0.000 0.298 187 S C -0.088 174.440 174.600 -0.120 0.000 1.111 187 S CA -0.645 57.480 58.200 -0.124 0.000 1.027 187 S CB 1.492 64.640 63.200 -0.086 0.000 1.064 187 S HN 0.671 nan 8.310 nan 0.000 0.525 188 T N 2.513 117.033 114.554 -0.058 0.000 2.775 188 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 188 T C -0.317 174.397 174.700 0.023 0.000 0.909 188 T CA -0.163 61.952 62.100 0.025 0.000 1.081 188 T CB -0.107 68.772 68.868 0.018 0.000 0.891 188 T HN 0.555 nan 8.240 nan 0.000 0.544 189 D N 2.039 122.470 120.400 0.051 0.000 2.369 189 D HA 0.145 4.785 4.640 -0.000 0.000 0.211 189 D C 1.466 177.830 176.300 0.107 0.000 1.077 189 D CA -0.036 53.995 54.000 0.051 0.000 0.842 189 D CB 0.225 41.038 40.800 0.020 0.000 0.947 189 D HN 0.630 nan 8.370 nan 0.000 0.509 190 G N 0.907 109.810 108.800 0.172 0.000 2.484 190 G HA2 0.048 4.008 3.960 -0.000 0.000 0.235 190 G HA3 0.048 4.008 3.960 -0.000 0.000 0.235 190 G C 1.345 176.341 174.900 0.161 0.000 1.282 190 G CA -0.398 44.836 45.100 0.222 0.000 0.857 190 G HN 0.105 nan 8.290 nan 0.000 0.571 191 V N 1.381 121.402 119.914 0.178 0.000 2.568 191 V HA -0.151 3.969 4.120 -0.000 0.000 0.253 191 V C 2.346 178.538 176.094 0.163 0.000 1.072 191 V CA 2.729 65.121 62.300 0.153 0.000 1.084 191 V CB -0.399 31.519 31.823 0.158 0.000 0.676 191 V HN 0.899 nan 8.190 nan 0.000 0.469 192 D N -0.601 119.919 120.400 0.200 0.000 2.355 192 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 192 D C 1.588 177.899 176.300 0.018 0.000 1.004 192 D CA 0.969 55.089 54.000 0.200 0.000 0.880 192 D CB -0.208 40.790 40.800 0.329 0.000 0.911 192 D HN 0.668 nan 8.370 nan 0.000 0.528 193 G N 0.182 108.970 108.800 -0.020 0.000 2.179 193 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 193 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 193 G C 0.845 175.576 174.900 -0.282 0.000 0.977 193 G CA 0.561 45.591 45.100 -0.115 0.000 0.641 193 G HN 0.475 nan 8.290 nan 0.000 0.533 194 I N -1.347 118.999 120.570 -0.373 0.000 4.046 194 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 194 I C 1.243 176.983 176.117 -0.628 0.000 1.183 194 I CA -0.151 60.722 61.300 -0.711 0.000 1.337 194 I CB 0.228 37.495 38.000 -1.220 0.000 1.478 194 I HN 0.175 nan 8.210 nan 0.000 0.452 195 H N -0.365 118.631 119.070 -0.122 0.000 2.585 195 H HA 0.462 5.018 4.556 -0.000 0.000 0.338 195 H C -0.920 174.595 175.328 0.311 0.000 1.295 195 H CA -0.512 55.535 56.048 -0.002 0.000 1.356 195 H CB 0.912 30.732 29.762 0.096 0.000 1.736 195 H HN -0.137 nan 8.280 nan 0.000 0.629 196 F N 0.663 120.832 119.950 0.364 0.000 2.397 196 F HA 0.231 4.758 4.527 0.000 0.000 0.331 196 F C 0.988 176.952 175.800 0.272 0.000 1.090 196 F CA -1.107 57.031 58.000 0.230 0.000 1.065 196 F CB 1.492 40.594 39.000 0.170 0.000 1.184 196 F HN 0.523 nan 8.300 nan 0.000 0.499 197 T N -1.715 113.030 114.554 0.320 0.000 2.754 197 T HA 0.102 4.452 4.350 -0.000 0.000 0.286 197 T C 0.952 175.632 174.700 -0.033 0.000 0.997 197 T CA -0.664 61.559 62.100 0.205 0.000 0.982 197 T CB 1.010 69.947 68.868 0.114 0.000 1.027 197 T HN 0.656 nan 8.240 nan 0.000 0.529 198 E N 0.430 120.584 120.200 -0.076 0.000 2.085 198 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 198 E C 2.446 178.972 176.600 -0.124 0.000 0.994 198 E CA 1.317 57.600 56.400 -0.194 0.000 0.801 198 E CB -0.447 29.223 29.700 -0.050 0.000 0.743 198 E HN 0.781 nan 8.360 nan 0.000 0.453 199 A N 1.427 124.208 122.820 -0.065 0.000 1.930 199 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 199 A C 1.791 179.309 177.584 -0.110 0.000 1.175 199 A CA 1.527 53.523 52.037 -0.068 0.000 0.627 199 A CB -0.672 18.301 19.000 -0.046 0.000 0.815 199 A HN 0.224 nan 8.150 nan 0.000 0.443 200 N N 0.195 118.810 118.700 -0.142 0.000 2.069 200 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 200 N C 1.600 176.950 175.510 -0.268 0.000 1.031 200 N CA 1.348 54.220 53.050 -0.297 0.000 0.852 200 N CB -0.221 38.009 38.487 -0.428 0.000 1.018 200 N HN 0.483 nan 8.380 nan 0.000 0.423 201 N N 0.964 119.603 118.700 -0.101 0.000 2.120 201 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 201 N C 1.817 177.352 175.510 0.043 0.000 1.024 201 N CA 0.820 53.915 53.050 0.075 0.000 0.852 201 N CB -0.158 38.319 38.487 -0.017 0.000 1.003 201 N HN 0.311 nan 8.380 nan 0.000 0.424 202 R N 1.168 121.646 120.500 -0.037 0.000 2.070 202 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 202 R C 1.231 177.507 176.300 -0.039 0.000 1.137 202 R CA 1.721 57.804 56.100 -0.027 0.000 0.945 202 R CB -0.045 30.229 30.300 -0.044 0.000 0.845 202 R HN 0.057 nan 8.270 nan 0.000 0.430 203 D N 0.532 120.885 120.400 -0.078 0.000 2.144 203 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 203 D C 1.819 178.058 176.300 -0.101 0.000 0.984 203 D CA 0.886 54.833 54.000 -0.090 0.000 0.834 203 D CB -0.193 40.539 40.800 -0.114 0.000 0.955 203 D HN 0.200 nan 8.370 nan 0.000 0.465 204 L N 0.683 121.820 121.223 -0.142 0.000 2.056 204 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 204 L C 2.172 178.962 176.870 -0.134 0.000 1.078 204 L CA 1.870 56.597 54.840 -0.189 0.000 0.749 204 L CB -0.848 40.997 42.059 -0.358 0.000 0.901 204 L HN 0.045 nan 8.230 nan 0.000 0.433 205 G N -1.070 107.739 108.800 0.016 0.000 2.418 205 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 205 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 205 G C 1.533 176.426 174.900 -0.011 0.000 1.158 205 G CA 1.019 46.183 45.100 0.107 0.000 0.771 205 G HN 0.311 nan 8.290 nan 0.000 0.545 206 V N 1.555 121.446 119.914 -0.039 0.000 2.295 206 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 206 V C 3.333 179.359 176.094 -0.114 0.000 1.049 206 V CA 2.127 64.387 62.300 -0.067 0.000 1.024 206 V CB -0.865 30.925 31.823 -0.054 0.000 0.648 206 V HN 0.483 nan 8.190 nan 0.000 0.447 207 A N -0.426 122.315 122.820 -0.132 0.000 1.877 207 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 207 A C 2.198 179.541 177.584 -0.401 0.000 1.186 207 A CA 1.773 53.687 52.037 -0.205 0.000 0.620 207 A CB -0.558 18.386 19.000 -0.093 0.000 0.822 207 A HN 0.498 nan 8.150 nan 0.000 0.443 208 L N -0.799 120.193 121.223 -0.385 0.000 2.201 208 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 208 L C 3.036 179.730 176.870 -0.292 0.000 1.105 208 L CA 0.760 55.344 54.840 -0.427 0.000 0.775 208 L CB -0.479 41.404 42.059 -0.293 0.000 0.913 208 L HN 0.458 nan 8.230 nan 0.000 0.440 209 A N -0.073 122.617 122.820 -0.217 0.000 1.902 209 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 209 A C 2.271 179.712 177.584 -0.239 0.000 1.181 209 A CA 1.949 53.852 52.037 -0.224 0.000 0.623 209 A CB -0.449 18.447 19.000 -0.173 0.000 0.818 209 A HN 0.479 nan 8.150 nan 0.000 0.443 210 E N -0.811 119.259 120.200 -0.217 0.000 2.106 210 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 210 E C 2.114 178.592 176.600 -0.204 0.000 0.984 210 E CA 1.065 57.355 56.400 -0.183 0.000 0.806 210 E CB -0.091 29.515 29.700 -0.157 0.000 0.750 210 E HN 0.566 nan 8.360 nan 0.000 0.458 211 Q N 0.152 119.772 119.800 -0.300 0.000 2.050 211 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 211 Q C 2.409 178.297 176.000 -0.187 0.000 0.980 211 Q CA 1.177 56.809 55.803 -0.286 0.000 0.840 211 Q CB -0.385 28.071 28.738 -0.470 0.000 0.898 211 Q HN 0.270 nan 8.270 nan 0.000 0.424 212 V N 1.185 120.975 119.914 -0.206 0.000 2.343 212 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 212 V C 2.397 178.416 176.094 -0.125 0.000 1.051 212 V CA 1.749 63.949 62.300 -0.166 0.000 1.036 212 V CB -0.467 31.204 31.823 -0.252 0.000 0.654 212 V HN 0.317 nan 8.190 nan 0.000 0.451 213 R N -0.127 120.273 120.500 -0.168 0.000 2.120 213 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 213 R C 2.616 178.916 176.300 0.000 0.000 1.123 213 R CA 1.530 57.598 56.100 -0.055 0.000 0.975 213 R CB -0.480 29.777 30.300 -0.072 0.000 0.866 213 R HN 0.518 nan 8.270 nan 0.000 0.446 214 S N 0.647 116.326 115.700 -0.035 0.000 2.406 214 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 214 S C 1.862 176.465 174.600 0.005 0.000 1.020 214 S CA 0.740 58.931 58.200 -0.015 0.000 0.965 214 S CB 0.057 63.237 63.200 -0.034 0.000 0.798 214 S HN 0.223 nan 8.310 nan 0.000 0.488 215 L N 0.471 121.696 121.223 0.003 0.000 2.209 215 L HA 0.284 4.624 4.340 -0.000 0.000 0.207 215 L C 0.921 177.819 176.870 0.047 0.000 1.094 215 L CA 0.343 55.197 54.840 0.022 0.000 0.790 215 L CB -0.167 41.902 42.059 0.016 0.000 0.932 215 L HN 0.269 nan 8.230 nan 0.000 0.447 216 L N 0.000 121.268 121.223 0.075 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.906 54.840 0.110 0.000 0.813 216 L CB 0.000 42.182 42.059 0.205 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502