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 2wsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPXXXXXXX XXTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLXXXX XXXXXXXXXX XXXXXLIEKL DATA SEQUENCE KEYHAAPALQ GXGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPXX DATA SEQUENCE MLAELRSFVS AMKAASRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.676 32.600 0.126 0.000 1.302 2 E N 1.381 121.631 120.200 0.082 0.000 2.409 2 E HA -0.186 4.164 4.350 -0.001 0.000 0.198 2 E C 1.433 178.057 176.600 0.040 0.000 1.024 2 E CA 1.094 57.538 56.400 0.074 0.000 0.861 2 E CB -0.163 29.567 29.700 0.049 0.000 0.788 2 E HN 0.602 nan 8.360 nan 0.000 0.521 3 R N -0.693 119.793 120.500 -0.022 0.000 2.073 3 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 3 R C 2.029 178.246 176.300 -0.138 0.000 1.134 3 R CA 1.672 57.702 56.100 -0.117 0.000 0.952 3 R CB -0.257 29.906 30.300 -0.229 0.000 0.850 3 R HN 0.205 nan 8.270 nan 0.000 0.433 4 Y N 0.809 121.083 120.300 -0.043 0.000 2.145 4 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 4 Y C 2.255 178.080 175.900 -0.125 0.000 1.145 4 Y CA 1.628 59.640 58.100 -0.147 0.000 1.148 4 Y CB -0.506 37.956 38.460 0.003 0.000 0.981 4 Y HN 0.161 nan 8.280 nan 0.000 0.507 5 E N 0.180 120.511 120.200 0.217 0.000 2.048 5 E HA -0.301 4.048 4.350 -0.001 0.000 0.202 5 E C 1.869 178.553 176.600 0.139 0.000 1.021 5 E CA 2.016 58.546 56.400 0.216 0.000 0.825 5 E CB -0.369 29.429 29.700 0.163 0.000 0.756 5 E HN 0.584 nan 8.360 nan 0.000 0.454 6 N N -0.054 118.685 118.700 0.064 0.000 2.061 6 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 6 N C 1.788 177.308 175.510 0.016 0.000 1.030 6 N CA 0.925 53.996 53.050 0.034 0.000 0.856 6 N CB -0.183 38.304 38.487 0.001 0.000 1.023 6 N HN 0.048 nan 8.380 nan 0.000 0.424 7 L N 0.431 121.616 121.223 -0.063 0.000 2.042 7 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 7 L C 1.219 178.067 176.870 -0.035 0.000 1.076 7 L CA 1.652 56.420 54.840 -0.119 0.000 0.749 7 L CB -0.778 41.117 42.059 -0.273 0.000 0.893 7 L HN 0.118 nan 8.230 nan 0.000 0.432 8 F N -0.669 119.342 119.950 0.102 0.000 2.802 8 F HA 0.146 4.673 4.527 -0.001 0.000 0.300 8 F C 2.085 177.921 175.800 0.059 0.000 1.168 8 F CA 0.359 58.407 58.000 0.080 0.000 1.433 8 F CB -1.333 37.723 39.000 0.094 0.000 1.115 8 F HN 0.191 nan 8.300 nan 0.000 0.582 9 A N 0.008 122.949 122.820 0.202 0.000 1.884 9 A HA -0.073 4.246 4.320 -0.001 0.000 0.212 9 A C 2.018 179.660 177.584 0.097 0.000 1.265 9 A CA 0.564 52.679 52.037 0.131 0.000 0.626 9 A CB -0.565 18.493 19.000 0.097 0.000 0.943 9 A HN 0.305 nan 8.150 nan 0.000 0.466 10 Q N -0.220 119.624 119.800 0.073 0.000 2.226 10 Q HA -0.070 4.269 4.340 -0.001 0.000 0.204 10 Q C 1.707 177.746 176.000 0.064 0.000 0.975 10 Q CA 1.204 57.039 55.803 0.054 0.000 0.866 10 Q CB -0.398 28.361 28.738 0.035 0.000 0.915 10 Q HN 0.427 nan 8.270 nan 0.000 0.440 11 L N 1.205 122.483 121.223 0.092 0.000 2.093 11 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 11 L C 1.971 178.898 176.870 0.096 0.000 1.085 11 L CA 2.152 57.056 54.840 0.107 0.000 0.755 11 L CB -0.754 41.412 42.059 0.179 0.000 0.904 11 L HN 0.465 nan 8.230 nan 0.000 0.435 12 N N -1.785 116.976 118.700 0.101 0.000 2.250 12 N HA -0.167 4.573 4.740 -0.001 0.000 0.181 12 N C 1.296 176.835 175.510 0.049 0.000 1.017 12 N CA 0.987 54.079 53.050 0.070 0.000 0.866 12 N CB -0.196 38.333 38.487 0.070 0.000 0.985 12 N HN 0.131 nan 8.380 nan 0.000 0.429 13 D N -0.147 120.283 120.400 0.050 0.000 2.403 13 D HA -0.042 4.597 4.640 -0.001 0.000 0.227 13 D C 0.499 176.816 176.300 0.030 0.000 0.995 13 D CA 0.542 54.564 54.000 0.036 0.000 0.928 13 D CB 0.090 40.912 40.800 0.036 0.000 0.887 13 D HN 0.514 nan 8.370 nan 0.000 0.529 14 R N -0.659 119.861 120.500 0.033 0.000 2.566 14 R HA 0.238 4.578 4.340 -0.001 0.000 0.388 14 R C -0.016 176.298 176.300 0.023 0.000 0.989 14 R CA -0.564 55.551 56.100 0.026 0.000 1.164 14 R CB 0.804 31.121 30.300 0.028 0.000 1.459 14 R HN -0.162 nan 8.270 nan 0.000 0.553 15 R N 2.650 123.165 120.500 0.024 0.000 3.109 15 R HA -0.220 4.120 4.340 -0.001 0.000 0.241 15 R C -0.796 175.513 176.300 0.016 0.000 0.882 15 R CA 1.351 57.461 56.100 0.017 0.000 0.604 15 R CB -1.325 28.981 30.300 0.009 0.000 1.040 15 R HN 0.569 nan 8.270 nan 0.000 0.480 16 E N -1.046 119.171 120.200 0.028 0.000 2.356 16 E HA 0.580 4.930 4.350 -0.001 0.000 0.275 16 E C -0.018 176.610 176.600 0.046 0.000 0.904 16 E CA -0.815 55.601 56.400 0.027 0.000 0.757 16 E CB 1.657 31.372 29.700 0.025 0.000 1.232 16 E HN 0.136 nan 8.360 nan 0.000 0.442 17 G N 0.737 109.560 108.800 0.038 0.000 2.537 17 G HA2 0.502 4.461 3.960 -0.001 0.000 0.273 17 G HA3 0.502 4.461 3.960 -0.001 0.000 0.273 17 G C -0.439 174.520 174.900 0.099 0.000 1.189 17 G CA -0.319 44.816 45.100 0.058 0.000 0.881 17 G HN 0.643 nan 8.290 nan 0.000 0.535 18 A N -0.156 122.749 122.820 0.142 0.000 2.310 18 A HA 0.635 4.954 4.320 -0.001 0.000 0.299 18 A C -1.169 176.518 177.584 0.172 0.000 1.147 18 A CA -0.509 51.623 52.037 0.158 0.000 0.818 18 A CB 0.790 19.921 19.000 0.218 0.000 1.096 18 A HN 0.884 nan 8.150 nan 0.000 0.495 19 F N 3.567 123.506 119.950 -0.020 0.000 2.434 19 F HA 0.499 5.025 4.527 -0.001 0.000 0.367 19 F C -0.894 174.885 175.800 -0.035 0.000 1.093 19 F CA -1.083 56.892 58.000 -0.043 0.000 1.085 19 F CB 1.178 40.141 39.000 -0.063 0.000 1.322 19 F HN 0.235 nan 8.300 nan 0.000 0.452 20 V N 7.924 127.604 119.914 -0.391 0.000 2.348 20 V HA 0.393 4.512 4.120 -0.001 0.000 0.270 20 V C -2.175 173.610 176.094 -0.516 0.000 1.037 20 V CA -1.625 60.435 62.300 -0.400 0.000 0.872 20 V CB 0.736 32.442 31.823 -0.194 0.000 1.002 20 V HN 0.532 nan 8.190 nan 0.000 0.464 21 P HA 0.324 nan 4.420 nan 0.000 0.292 21 P C -0.841 176.425 177.300 -0.056 0.000 1.287 21 P CA -0.382 62.508 63.100 -0.349 0.000 0.800 21 P CB 1.110 32.600 31.700 -0.350 0.000 0.945 22 F N 4.773 124.692 119.950 -0.051 0.000 2.378 22 F HA 0.662 5.188 4.527 -0.001 0.000 0.325 22 F C -0.951 174.862 175.800 0.022 0.000 1.097 22 F CA -0.356 57.649 58.000 0.009 0.000 1.079 22 F CB 1.179 40.214 39.000 0.059 0.000 1.240 22 F HN 0.192 nan 8.300 nan 0.000 0.519 23 V N 2.523 121.612 119.914 -1.376 0.000 3.177 23 V HA 0.222 4.342 4.120 -0.001 0.000 0.287 23 V C -0.925 174.568 176.094 -1.002 0.000 1.465 23 V CA -0.814 60.956 62.300 -0.884 0.000 1.020 23 V CB 2.542 34.158 31.823 -0.344 0.000 1.152 23 V HN 0.914 nan 8.190 nan 0.000 0.448 24 T N 5.005 119.285 114.554 -0.456 0.000 2.832 24 T HA 0.369 4.718 4.350 -0.001 0.000 0.296 24 T C -0.282 174.325 174.700 -0.155 0.000 0.968 24 T CA -0.209 61.766 62.100 -0.208 0.000 1.107 24 T CB 0.677 69.547 68.868 0.004 0.000 0.916 24 T HN 0.348 nan 8.240 nan 0.000 0.517 25 L N 3.945 125.095 121.223 -0.122 0.000 2.477 25 L HA 0.345 4.684 4.340 -0.001 0.000 0.272 25 L C 1.435 178.264 176.870 -0.068 0.000 1.157 25 L CA 0.772 55.551 54.840 -0.101 0.000 0.889 25 L CB -0.656 41.345 42.059 -0.097 0.000 1.158 25 L HN 1.047 nan 8.230 nan 0.000 0.473 26 G N 3.220 111.983 108.800 -0.061 0.000 2.198 26 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.260 26 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.260 26 G C 1.031 175.914 174.900 -0.027 0.000 1.025 26 G CA 0.629 45.703 45.100 -0.042 0.000 0.769 26 G HN 0.747 nan 8.290 nan 0.000 0.507 27 D N 1.132 121.516 120.400 -0.027 0.000 2.157 27 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 27 D C 0.337 176.642 176.300 0.008 0.000 0.995 27 D CA 1.847 55.846 54.000 -0.002 0.000 0.860 27 D CB -0.685 40.110 40.800 -0.008 0.000 1.016 27 D HN 0.338 nan 8.370 nan 0.000 0.452 28 P HA -0.056 nan 4.420 nan 0.000 0.216 28 P C 0.883 178.188 177.300 0.008 0.000 1.154 28 P CA 2.951 66.055 63.100 0.006 0.000 0.865 28 P CB -0.086 31.614 31.700 0.001 0.000 0.789 29 G N -4.181 104.619 108.800 0.000 0.000 4.302 29 G HA2 0.199 4.158 3.960 -0.001 0.000 0.137 29 G HA3 0.199 4.158 3.960 -0.001 0.000 0.137 29 G C 0.437 175.331 174.900 -0.010 0.000 1.147 29 G CA 0.631 45.731 45.100 -0.001 0.000 1.041 29 G HN 0.201 nan 8.290 nan 0.000 0.344 30 I N -1.756 118.808 120.570 -0.010 0.000 3.540 30 I HA 0.309 4.478 4.170 -0.001 0.000 0.266 30 I C 1.409 177.520 176.117 -0.011 0.000 1.045 30 I CA 0.497 61.788 61.300 -0.014 0.000 1.433 30 I CB 0.288 38.281 38.000 -0.011 0.000 2.017 30 I HN 0.051 nan 8.210 nan 0.000 0.356 31 E N 0.884 121.081 120.200 -0.005 0.000 2.106 31 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 31 E C 1.777 178.376 176.600 -0.002 0.000 0.984 31 E CA 1.016 57.414 56.400 -0.002 0.000 0.806 31 E CB -0.074 29.626 29.700 0.000 0.000 0.750 31 E HN 0.390 nan 8.360 nan 0.000 0.458 32 Q N 0.396 120.194 119.800 -0.003 0.000 2.050 32 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 32 Q C 2.302 178.297 176.000 -0.008 0.000 0.980 32 Q CA 1.068 56.870 55.803 -0.003 0.000 0.840 32 Q CB -0.526 28.211 28.738 -0.002 0.000 0.898 32 Q HN 0.102 nan 8.270 nan 0.000 0.424 33 S N 0.152 115.843 115.700 -0.015 0.000 2.368 33 S HA -0.042 4.427 4.470 -0.001 0.000 0.225 33 S C 1.903 176.488 174.600 -0.025 0.000 1.030 33 S CA 0.614 58.797 58.200 -0.028 0.000 0.999 33 S CB -0.201 62.975 63.200 -0.039 0.000 0.844 33 S HN 0.364 nan 8.310 nan 0.000 0.459 34 L N 0.317 121.531 121.223 -0.015 0.000 2.261 34 L HA -0.119 4.221 4.340 -0.001 0.000 0.216 34 L C 2.321 179.196 176.870 0.008 0.000 1.114 34 L CA 1.234 56.071 54.840 -0.004 0.000 0.777 34 L CB -0.214 41.845 42.059 0.001 0.000 0.910 34 L HN 0.289 nan 8.230 nan 0.000 0.440 35 K N -0.185 120.218 120.400 0.004 0.000 2.121 35 K HA 0.024 4.344 4.320 -0.001 0.000 0.203 35 K C 2.002 178.607 176.600 0.007 0.000 1.041 35 K CA 0.472 56.766 56.287 0.012 0.000 0.969 35 K CB 0.164 32.671 32.500 0.010 0.000 0.799 35 K HN 0.082 nan 8.250 nan 0.000 0.456 36 I N 1.721 122.289 120.570 -0.003 0.000 2.145 36 I HA -0.356 3.814 4.170 -0.001 0.000 0.244 36 I C 2.157 178.263 176.117 -0.019 0.000 1.075 36 I CA 1.617 62.913 61.300 -0.007 0.000 1.332 36 I CB -0.806 37.183 38.000 -0.018 0.000 1.033 36 I HN 0.198 nan 8.210 nan 0.000 0.410 37 I N 0.693 121.241 120.570 -0.037 0.000 2.226 37 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 37 I C 2.238 178.313 176.117 -0.071 0.000 1.100 37 I CA 1.504 62.764 61.300 -0.067 0.000 1.374 37 I CB -0.786 37.170 38.000 -0.073 0.000 1.057 37 I HN 0.217 nan 8.210 nan 0.000 0.413 38 D N 1.023 121.417 120.400 -0.010 0.000 2.106 38 D HA -0.154 4.486 4.640 -0.001 0.000 0.191 38 D C 2.217 178.524 176.300 0.011 0.000 0.997 38 D CA 1.821 55.844 54.000 0.039 0.000 0.834 38 D CB -0.343 40.506 40.800 0.082 0.000 0.956 38 D HN 0.248 nan 8.370 nan 0.000 0.448 39 T N 1.261 115.823 114.554 0.014 0.000 2.643 39 T HA -0.085 4.264 4.350 -0.001 0.000 0.264 39 T C 2.178 176.886 174.700 0.013 0.000 1.045 39 T CA 0.546 62.659 62.100 0.022 0.000 1.155 39 T CB -0.436 68.451 68.868 0.031 0.000 0.863 39 T HN 0.112 nan 8.240 nan 0.000 0.420 40 L N 0.321 121.546 121.223 0.003 0.000 2.064 40 L HA -0.186 4.153 4.340 -0.001 0.000 0.216 40 L C 2.529 179.381 176.870 -0.030 0.000 1.077 40 L CA 1.625 56.467 54.840 0.003 0.000 0.766 40 L CB -0.802 41.239 42.059 -0.030 0.000 0.890 40 L HN 0.315 nan 8.230 nan 0.000 0.435 41 I N 0.370 120.885 120.570 -0.092 0.000 2.113 41 I HA -0.321 3.848 4.170 -0.001 0.000 0.238 41 I C 2.359 178.442 176.117 -0.056 0.000 1.070 41 I CA 1.973 63.188 61.300 -0.142 0.000 1.332 41 I CB -0.415 37.369 38.000 -0.360 0.000 1.044 41 I HN 0.479 nan 8.210 nan 0.000 0.402 42 D N 1.182 121.573 120.400 -0.015 0.000 2.348 42 D HA -0.099 4.540 4.640 -0.001 0.000 0.216 42 D C 1.826 178.141 176.300 0.025 0.000 0.970 42 D CA 1.010 55.023 54.000 0.021 0.000 0.889 42 D CB 0.149 40.976 40.800 0.044 0.000 0.912 42 D HN 0.339 nan 8.370 nan 0.000 0.524 43 A N 0.455 123.292 122.820 0.028 0.000 2.014 43 A HA 0.328 4.647 4.320 -0.001 0.000 0.218 43 A C 2.075 179.688 177.584 0.048 0.000 1.163 43 A CA 1.654 53.718 52.037 0.044 0.000 0.652 43 A CB -0.192 18.849 19.000 0.068 0.000 0.808 43 A HN 0.518 nan 8.150 nan 0.000 0.449 44 G N -2.713 106.117 108.800 0.051 0.000 3.468 44 G HA2 0.324 4.283 3.960 -0.001 0.000 0.219 44 G HA3 0.324 4.283 3.960 -0.001 0.000 0.219 44 G C 0.477 175.427 174.900 0.083 0.000 0.968 44 G CA 0.033 45.171 45.100 0.064 0.000 0.851 44 G HN 1.332 nan 8.290 nan 0.000 0.524 45 A N 0.954 123.817 122.820 0.073 0.000 2.598 45 A HA 0.373 4.692 4.320 -0.001 0.000 0.239 45 A C 1.151 178.719 177.584 -0.027 0.000 1.032 45 A CA 1.445 53.481 52.037 -0.003 0.000 0.760 45 A CB 0.202 19.146 19.000 -0.094 0.000 0.946 45 A HN 0.243 nan 8.150 nan 0.000 0.512 46 D N 1.012 121.395 120.400 -0.029 0.000 2.259 46 D HA 0.306 4.945 4.640 -0.001 0.000 0.216 46 D C 1.098 177.352 176.300 -0.078 0.000 0.961 46 D CA 1.628 55.606 54.000 -0.037 0.000 0.878 46 D CB 0.007 40.804 40.800 -0.006 0.000 1.009 46 D HN 0.730 nan 8.370 nan 0.000 0.490 47 A N 0.008 122.777 122.820 -0.084 0.000 2.464 47 A HA 0.767 5.086 4.320 -0.001 0.000 0.268 47 A C -1.139 176.399 177.584 -0.077 0.000 1.244 47 A CA -0.476 51.524 52.037 -0.062 0.000 0.871 47 A CB 1.337 20.363 19.000 0.042 0.000 1.400 47 A HN 0.073 nan 8.150 nan 0.000 0.455 48 L N -0.491 120.721 121.223 -0.019 0.000 2.434 48 L HA 0.562 4.901 4.340 -0.001 0.000 0.260 48 L C -1.394 175.510 176.870 0.057 0.000 0.983 48 L CA -0.426 54.394 54.840 -0.034 0.000 0.820 48 L CB 2.333 44.349 42.059 -0.073 0.000 1.361 48 L HN 0.882 nan 8.230 nan 0.000 0.410 49 E N 3.083 123.304 120.200 0.036 0.000 2.518 49 E HA 0.442 4.792 4.350 -0.001 0.000 0.240 49 E C -1.669 174.913 176.600 -0.031 0.000 0.996 49 E CA -0.203 56.291 56.400 0.155 0.000 0.768 49 E CB 0.826 30.733 29.700 0.346 0.000 1.329 49 E HN 0.365 nan 8.360 nan 0.000 0.408 50 L N 2.815 124.017 121.223 -0.035 0.000 2.287 50 L HA 0.748 5.088 4.340 -0.001 0.000 0.287 50 L C 0.761 177.606 176.870 -0.041 0.000 1.022 50 L CA -1.167 53.577 54.840 -0.160 0.000 0.814 50 L CB 1.906 43.888 42.059 -0.128 0.000 1.217 50 L HN 0.496 nan 8.230 nan 0.000 0.420 51 G N 2.416 111.167 108.800 -0.081 0.000 2.371 51 G HA2 0.558 4.517 3.960 -0.001 0.000 0.326 51 G HA3 0.558 4.517 3.960 -0.001 0.000 0.326 51 G C -0.736 174.210 174.900 0.077 0.000 1.127 51 G CA -0.426 44.774 45.100 0.167 0.000 0.885 51 G HN 0.293 nan 8.290 nan 0.000 0.477 52 V N 3.491 123.469 119.914 0.107 0.000 2.481 52 V HA 0.315 4.435 4.120 -0.001 0.000 0.286 52 V C -1.434 174.733 176.094 0.123 0.000 1.042 52 V CA -1.082 61.261 62.300 0.073 0.000 0.928 52 V CB 1.630 33.493 31.823 0.068 0.000 0.986 52 V HN 0.663 nan 8.190 nan 0.000 0.462 64 I N 2.795 123.418 120.570 0.088 0.000 2.236 64 I HA -0.306 3.864 4.170 -0.001 0.000 0.249 64 I C 2.436 178.623 176.117 0.117 0.000 1.102 64 I CA 1.957 63.340 61.300 0.138 0.000 1.365 64 I CB -1.003 37.065 38.000 0.115 0.000 1.051 64 I HN 0.526 nan 8.210 nan 0.000 0.420 65 Q N 1.333 121.175 119.800 0.071 0.000 2.030 65 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 65 Q C 1.948 177.978 176.000 0.051 0.000 0.986 65 Q CA 1.793 57.625 55.803 0.048 0.000 0.843 65 Q CB -0.493 28.254 28.738 0.016 0.000 0.904 65 Q HN 0.637 nan 8.270 nan 0.000 0.420 66 N N 1.079 119.806 118.700 0.045 0.000 2.205 66 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 66 N C 1.903 177.452 175.510 0.065 0.000 1.015 66 N CA 1.013 54.088 53.050 0.042 0.000 0.862 66 N CB -0.229 38.278 38.487 0.033 0.000 0.986 66 N HN 0.259 nan 8.380 nan 0.000 0.429 67 A N 2.266 125.137 122.820 0.085 0.000 1.883 67 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 67 A C 2.141 179.796 177.584 0.119 0.000 1.186 67 A CA 1.224 53.319 52.037 0.098 0.000 0.624 67 A CB -0.467 18.611 19.000 0.130 0.000 0.822 67 A HN 0.276 nan 8.150 nan 0.000 0.444 68 N N -0.108 118.682 118.700 0.148 0.000 2.039 68 N HA -0.125 4.614 4.740 -0.001 0.000 0.193 68 N C 1.618 177.289 175.510 0.269 0.000 1.044 68 N CA 1.513 54.699 53.050 0.227 0.000 0.847 68 N CB -0.393 38.227 38.487 0.222 0.000 1.030 68 N HN 0.243 nan 8.380 nan 0.000 0.422 69 L N 1.716 123.020 121.223 0.135 0.000 2.021 69 L HA -0.176 4.163 4.340 -0.001 0.000 0.215 69 L C 2.464 179.413 176.870 0.133 0.000 1.074 69 L CA 1.363 56.252 54.840 0.083 0.000 0.760 69 L CB -1.423 40.645 42.059 0.015 0.000 0.889 69 L HN 0.169 nan 8.230 nan 0.000 0.433 70 R N -0.596 119.967 120.500 0.105 0.000 2.088 70 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 70 R C 2.303 178.662 176.300 0.100 0.000 1.136 70 R CA 1.779 57.929 56.100 0.084 0.000 0.926 70 R CB -0.501 29.835 30.300 0.060 0.000 0.837 70 R HN 0.356 nan 8.270 nan 0.000 0.429 71 A N 0.144 123.026 122.820 0.103 0.000 1.859 71 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 71 A C 2.119 179.746 177.584 0.072 0.000 1.198 71 A CA 1.819 53.893 52.037 0.061 0.000 0.629 71 A CB -1.112 17.908 19.000 0.033 0.000 0.830 71 A HN 0.425 nan 8.150 nan 0.000 0.446 72 F N 0.131 120.089 119.950 0.013 0.000 2.045 72 F HA -0.299 4.228 4.527 -0.001 0.000 0.297 72 F C 2.666 178.471 175.800 0.009 0.000 1.114 72 F CA 1.890 59.897 58.000 0.011 0.000 1.207 72 F CB -0.526 38.479 39.000 0.008 0.000 0.964 72 F HN 0.251 nan 8.300 nan 0.000 0.486 73 A N -0.718 122.236 122.820 0.224 0.000 2.292 73 A HA 0.188 4.508 4.320 -0.001 0.000 0.209 73 A C 1.610 179.238 177.584 0.072 0.000 1.209 73 A CA 1.174 53.284 52.037 0.123 0.000 0.746 73 A CB -1.220 17.832 19.000 0.087 0.000 0.764 73 A HN 0.346 nan 8.150 nan 0.000 0.492 74 A N -1.175 121.678 122.820 0.055 0.000 2.594 74 A HA 0.502 4.822 4.320 -0.001 0.000 0.287 74 A C 1.220 178.802 177.584 -0.003 0.000 1.227 74 A CA 0.484 52.533 52.037 0.020 0.000 0.952 74 A CB -0.901 18.106 19.000 0.012 0.000 1.161 74 A HN 1.758 nan 8.150 nan 0.000 0.524 75 G N 0.075 108.874 108.800 -0.003 0.000 2.325 75 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.274 75 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.274 75 G C -0.074 174.790 174.900 -0.060 0.000 0.921 75 G CA 0.425 45.510 45.100 -0.025 0.000 1.340 75 G HN 1.167 nan 8.290 nan 0.000 0.447 76 V N 1.564 121.402 119.914 -0.127 0.000 2.250 76 V HA 0.549 4.668 4.120 -0.001 0.000 0.268 76 V C 0.860 176.850 176.094 -0.172 0.000 1.043 76 V CA -0.198 62.021 62.300 -0.135 0.000 0.814 76 V CB 0.724 32.458 31.823 -0.150 0.000 1.072 76 V HN 0.918 nan 8.190 nan 0.000 0.451 77 T N 2.226 116.723 114.554 -0.095 0.000 2.899 77 T HA 0.318 4.667 4.350 -0.001 0.000 0.295 77 T C -1.248 173.444 174.700 -0.013 0.000 1.033 77 T CA -1.454 60.606 62.100 -0.067 0.000 1.084 77 T CB 1.508 70.362 68.868 -0.024 0.000 0.979 77 T HN 0.378 nan 8.240 nan 0.000 0.532 78 P HA -0.006 nan 4.420 nan 0.000 0.224 78 P C 0.911 178.345 177.300 0.223 0.000 1.142 78 P CA 1.054 64.230 63.100 0.126 0.000 0.778 78 P CB -0.122 31.657 31.700 0.131 0.000 0.764 79 A N -1.234 121.663 122.820 0.127 0.000 1.997 79 A HA -0.050 4.269 4.320 -0.001 0.000 0.212 79 A C 2.238 179.897 177.584 0.124 0.000 1.178 79 A CA 0.635 52.749 52.037 0.128 0.000 0.698 79 A CB -0.775 18.254 19.000 0.048 0.000 0.842 79 A HN 0.063 nan 8.150 nan 0.000 0.458 80 Q N -0.230 119.612 119.800 0.069 0.000 2.224 80 Q HA -0.169 4.170 4.340 -0.001 0.000 0.203 80 Q C 2.170 178.193 176.000 0.037 0.000 0.970 80 Q CA 2.065 57.891 55.803 0.038 0.000 0.865 80 Q CB -0.549 28.189 28.738 0.001 0.000 0.922 80 Q HN 0.924 nan 8.270 nan 0.000 0.445 81 C N -1.824 117.501 119.300 0.042 0.000 2.500 81 C HA 0.066 4.526 4.460 -0.001 0.000 0.279 81 C C 2.144 177.109 174.990 -0.043 0.000 1.288 81 C CA -0.200 58.800 59.018 -0.030 0.000 1.710 81 C CB -1.470 26.216 27.740 -0.089 0.000 2.052 81 C HN 0.348 nan 8.230 nan 0.000 0.488 82 F N 2.080 122.025 119.950 -0.008 0.000 2.287 82 F HA -0.091 4.435 4.527 -0.001 0.000 0.301 82 F C 2.686 178.476 175.800 -0.017 0.000 1.069 82 F CA 1.973 59.963 58.000 -0.016 0.000 1.372 82 F CB -0.513 38.475 39.000 -0.018 0.000 1.056 82 F HN 0.402 nan 8.300 nan 0.000 0.523 83 E N -0.200 120.082 120.200 0.137 0.000 2.046 83 E HA -0.197 4.152 4.350 -0.001 0.000 0.190 83 E C 2.251 178.871 176.600 0.033 0.000 0.982 83 E CA 1.367 57.811 56.400 0.074 0.000 0.800 83 E CB -0.148 29.582 29.700 0.050 0.000 0.756 83 E HN 0.430 nan 8.360 nan 0.000 0.449 84 M N 0.487 120.091 119.600 0.007 0.000 2.117 84 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 84 M C 2.406 178.690 176.300 -0.026 0.000 1.065 84 M CA 1.246 56.537 55.300 -0.015 0.000 1.114 84 M CB -0.383 32.196 32.600 -0.035 0.000 1.361 84 M HN 0.088 nan 8.290 nan 0.000 0.408 85 L N 0.283 121.471 121.223 -0.058 0.000 2.079 85 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 85 L C 2.889 179.748 176.870 -0.019 0.000 1.081 85 L CA 1.271 56.065 54.840 -0.077 0.000 0.752 85 L CB -0.753 41.195 42.059 -0.184 0.000 0.896 85 L HN 0.349 nan 8.230 nan 0.000 0.433 86 A N -0.376 122.453 122.820 0.015 0.000 1.854 86 A HA -0.137 4.182 4.320 -0.001 0.000 0.214 86 A C 2.157 179.748 177.584 0.012 0.000 1.192 86 A CA 1.027 53.079 52.037 0.025 0.000 0.611 86 A CB -0.638 18.388 19.000 0.043 0.000 0.832 86 A HN 0.231 nan 8.150 nan 0.000 0.442 87 L N -0.126 121.103 121.223 0.011 0.000 1.978 87 L HA -0.255 4.085 4.340 -0.001 0.000 0.218 87 L C 2.474 179.350 176.870 0.010 0.000 1.075 87 L CA 2.065 56.908 54.840 0.004 0.000 0.767 87 L CB -0.500 41.562 42.059 0.005 0.000 0.890 87 L HN 0.449 nan 8.230 nan 0.000 0.434 88 I N -1.137 119.452 120.570 0.031 0.000 2.068 88 I HA -0.399 3.770 4.170 -0.001 0.000 0.238 88 I C 2.686 178.870 176.117 0.112 0.000 1.046 88 I CA 1.644 63.002 61.300 0.095 0.000 1.306 88 I CB -0.342 37.693 38.000 0.060 0.000 1.023 88 I HN 0.261 nan 8.210 nan 0.000 0.399 89 R N 1.260 121.791 120.500 0.052 0.000 2.139 89 R HA -0.223 4.116 4.340 -0.001 0.000 0.243 89 R C 1.932 178.234 176.300 0.003 0.000 1.145 89 R CA 1.693 57.813 56.100 0.034 0.000 0.976 89 R CB -0.561 29.744 30.300 0.009 0.000 0.866 89 R HN 0.421 nan 8.270 nan 0.000 0.449 90 E N -0.138 120.052 120.200 -0.015 0.000 2.085 90 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 90 E C 1.370 177.912 176.600 -0.097 0.000 0.994 90 E CA 1.884 58.258 56.400 -0.043 0.000 0.801 90 E CB 0.102 29.780 29.700 -0.036 0.000 0.743 90 E HN 0.466 nan 8.360 nan 0.000 0.453 91 K N -1.025 119.267 120.400 -0.181 0.000 2.323 91 K HA 0.067 4.386 4.320 -0.001 0.000 0.197 91 K C -0.035 176.242 176.600 -0.539 0.000 1.043 91 K CA 0.532 56.589 56.287 -0.384 0.000 0.997 91 K CB 0.313 32.490 32.500 -0.537 0.000 0.807 91 K HN 0.120 nan 8.250 nan 0.000 0.497 92 H N 1.014 120.068 119.070 -0.028 0.000 2.791 92 H HA 0.154 4.709 4.556 -0.001 0.000 0.272 92 H C -2.128 173.176 175.328 -0.040 0.000 1.188 92 H CA -1.961 54.067 56.048 -0.034 0.000 1.436 92 H CB 1.165 30.903 29.762 -0.039 0.000 1.467 92 H HN -0.035 nan 8.280 nan 0.000 0.500 93 P HA -0.078 nan 4.420 nan 0.000 0.236 93 P C 0.914 178.210 177.300 -0.006 0.000 1.177 93 P CA 0.745 63.848 63.100 0.004 0.000 0.773 93 P CB 0.612 32.306 31.700 -0.011 0.000 0.878 94 T N -1.962 112.594 114.554 0.003 0.000 3.045 94 T HA 0.127 4.476 4.350 -0.001 0.000 0.239 94 T C 1.115 175.777 174.700 -0.064 0.000 1.008 94 T CA -0.300 61.784 62.100 -0.027 0.000 1.143 94 T CB -0.996 67.862 68.868 -0.016 0.000 0.894 94 T HN -0.015 nan 8.240 nan 0.000 0.451 95 I N 5.006 125.548 120.570 -0.048 0.000 2.906 95 I HA 0.101 4.271 4.170 -0.001 0.000 0.301 95 I C -2.523 173.501 176.117 -0.155 0.000 1.221 95 I CA -1.814 59.426 61.300 -0.101 0.000 1.435 95 I CB 0.620 38.554 38.000 -0.109 0.000 1.345 95 I HN 0.060 nan 8.210 nan 0.000 0.558 96 P HA 0.231 nan 4.420 nan 0.000 0.275 96 P C -1.090 176.066 177.300 -0.241 0.000 1.228 96 P CA -0.093 62.754 63.100 -0.421 0.000 0.786 96 P CB 0.576 31.728 31.700 -0.913 0.000 0.927 97 I N 1.594 122.052 120.570 -0.186 0.000 2.436 97 I HA 0.481 4.651 4.170 -0.001 0.000 0.289 97 I C 0.736 176.899 176.117 0.077 0.000 1.010 97 I CA -0.449 60.826 61.300 -0.042 0.000 1.098 97 I CB 1.277 39.245 38.000 -0.055 0.000 1.266 97 I HN 0.380 nan 8.210 nan 0.000 0.434 98 G N 5.552 114.453 108.800 0.168 0.000 2.432 98 G HA2 0.686 4.645 3.960 -0.001 0.000 0.331 98 G HA3 0.686 4.645 3.960 -0.001 0.000 0.331 98 G C -1.548 173.439 174.900 0.144 0.000 1.170 98 G CA -0.385 44.861 45.100 0.244 0.000 0.943 98 G HN 0.346 nan 8.290 nan 0.000 0.483 99 L N 1.089 122.388 121.223 0.126 0.000 2.385 99 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 99 L C -1.005 175.916 176.870 0.086 0.000 0.990 99 L CA -0.918 53.976 54.840 0.089 0.000 0.821 99 L CB 2.071 44.170 42.059 0.067 0.000 1.279 99 L HN 0.355 nan 8.230 nan 0.000 0.412 100 L N 5.780 127.057 121.223 0.091 0.000 2.276 100 L HA 0.657 4.996 4.340 -0.001 0.000 0.286 100 L C -0.674 176.162 176.870 -0.057 0.000 1.024 100 L CA 0.002 54.847 54.840 0.009 0.000 0.826 100 L CB 0.628 42.753 42.059 0.110 0.000 1.211 100 L HN 0.578 nan 8.230 nan 0.000 0.422 101 M N 4.074 123.554 119.600 -0.200 0.000 2.704 101 M HA 0.434 4.913 4.480 -0.001 0.000 0.284 101 M C -1.489 174.510 176.300 -0.501 0.000 1.275 101 M CA -0.724 54.450 55.300 -0.209 0.000 0.811 101 M CB 2.100 34.642 32.600 -0.097 0.000 1.741 101 M HN 0.227 nan 8.290 nan 0.000 0.458 102 Y N -0.662 119.580 120.300 -0.097 0.000 2.429 102 Y HA 0.560 5.109 4.550 -0.001 0.000 0.342 102 Y C 1.189 177.014 175.900 -0.124 0.000 1.004 102 Y CA -0.257 57.777 58.100 -0.109 0.000 1.075 102 Y CB 1.677 40.098 38.460 -0.065 0.000 1.214 102 Y HN 0.913 nan 8.280 nan 0.000 0.455 103 A N 2.320 125.123 122.820 -0.029 0.000 1.893 103 A HA -0.383 3.936 4.320 -0.001 0.000 0.222 103 A C 2.182 179.836 177.584 0.118 0.000 1.309 103 A CA 2.768 54.805 52.037 -0.000 0.000 0.681 103 A CB -1.089 17.885 19.000 -0.044 0.000 0.842 103 A HN 0.997 nan 8.150 nan 0.000 0.468 104 N N -0.394 118.354 118.700 0.080 0.000 2.091 104 N HA -0.237 4.502 4.740 -0.001 0.000 0.193 104 N C 1.825 177.401 175.510 0.109 0.000 1.021 104 N CA 2.036 55.149 53.050 0.106 0.000 0.862 104 N CB -0.254 38.266 38.487 0.054 0.000 1.018 104 N HN 0.548 nan 8.380 nan 0.000 0.429 105 L N 1.362 122.605 121.223 0.033 0.000 2.017 105 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 105 L C 2.374 179.099 176.870 -0.243 0.000 1.073 105 L CA 1.791 56.602 54.840 -0.048 0.000 0.745 105 L CB -1.161 40.878 42.059 -0.033 0.000 0.894 105 L HN 0.164 nan 8.230 nan 0.000 0.432 106 V N -2.627 117.019 119.914 -0.447 0.000 3.041 106 V HA -0.089 4.030 4.120 -0.001 0.000 0.260 106 V C 2.233 178.193 176.094 -0.224 0.000 1.105 106 V CA 1.488 63.268 62.300 -0.868 0.000 1.125 106 V CB -1.126 30.102 31.823 -0.992 0.000 0.730 106 V HN 0.498 nan 8.190 nan 0.000 0.479 107 F N 1.368 121.244 119.950 -0.123 0.000 2.317 107 F HA 0.132 4.658 4.527 -0.001 0.000 0.293 107 F C 2.085 177.860 175.800 -0.041 0.000 1.085 107 F CA 1.315 59.293 58.000 -0.037 0.000 1.390 107 F CB -0.336 38.693 39.000 0.049 0.000 1.077 107 F HN 0.245 nan 8.300 nan 0.000 0.517 108 N N 1.061 119.843 118.700 0.137 0.000 2.067 108 N HA -0.323 4.416 4.740 -0.001 0.000 0.181 108 N C -0.124 175.346 175.510 -0.066 0.000 0.943 108 N CA 2.099 55.188 53.050 0.066 0.000 0.885 108 N CB -0.791 37.722 38.487 0.045 0.000 1.036 108 N HN 0.399 nan 8.380 nan 0.000 0.799 109 N N 1.111 119.773 118.700 -0.063 0.000 3.331 109 N HA 0.231 4.970 4.740 -0.001 0.000 0.303 109 N C 0.043 175.483 175.510 -0.116 0.000 1.326 109 N CA 0.224 53.226 53.050 -0.080 0.000 1.207 109 N CB 0.394 38.855 38.487 -0.042 0.000 1.477 109 N HN 0.565 nan 8.380 nan 0.000 0.541 110 G N 0.842 109.507 108.800 -0.224 0.000 2.977 110 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.686 110 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.686 110 G C 0.619 175.415 174.900 -0.173 0.000 1.088 110 G CA -0.761 44.200 45.100 -0.232 0.000 0.845 110 G HN 0.380 nan 8.290 nan 0.000 0.565 111 I N 1.514 121.959 120.570 -0.208 0.000 2.163 111 I HA -0.135 4.034 4.170 -0.001 0.000 0.240 111 I C 2.529 178.692 176.117 0.077 0.000 1.081 111 I CA 2.065 63.313 61.300 -0.086 0.000 1.353 111 I CB -0.310 37.599 38.000 -0.152 0.000 1.054 111 I HN 0.686 nan 8.210 nan 0.000 0.407 112 D N 1.163 121.589 120.400 0.044 0.000 2.097 112 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 112 D C 2.263 178.554 176.300 -0.014 0.000 0.989 112 D CA 1.583 55.603 54.000 0.034 0.000 0.827 112 D CB -0.224 40.635 40.800 0.099 0.000 0.966 112 D HN 0.336 nan 8.370 nan 0.000 0.456 113 A N 0.304 123.129 122.820 0.009 0.000 1.940 113 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 113 A C 2.063 179.629 177.584 -0.031 0.000 1.190 113 A CA 1.592 53.625 52.037 -0.007 0.000 0.647 113 A CB -1.128 17.856 19.000 -0.026 0.000 0.821 113 A HN 0.341 nan 8.150 nan 0.000 0.457 114 F N -0.802 119.050 119.950 -0.163 0.000 2.031 114 F HA -0.172 4.354 4.527 -0.001 0.000 0.295 114 F C 2.168 177.864 175.800 -0.173 0.000 1.133 114 F CA 1.877 59.757 58.000 -0.200 0.000 1.188 114 F CB -0.744 38.096 39.000 -0.265 0.000 0.974 114 F HN 0.276 nan 8.300 nan 0.000 0.473 115 Y N 0.673 120.850 120.300 -0.205 0.000 2.193 115 Y HA -0.197 4.352 4.550 -0.001 0.000 0.285 115 Y C 2.661 178.337 175.900 -0.374 0.000 1.166 115 Y CA 1.401 59.275 58.100 -0.376 0.000 1.181 115 Y CB -1.449 36.777 38.460 -0.390 0.000 0.976 115 Y HN 0.222 nan 8.280 nan 0.000 0.520 116 A N -0.025 122.673 122.820 -0.203 0.000 1.933 116 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 116 A C 2.232 179.832 177.584 0.026 0.000 1.175 116 A CA 1.912 54.046 52.037 0.162 0.000 0.628 116 A CB -0.586 18.557 19.000 0.238 0.000 0.814 116 A HN 0.351 nan 8.150 nan 0.000 0.444 117 R N -0.438 119.987 120.500 -0.125 0.000 2.148 117 R HA -0.059 4.281 4.340 -0.001 0.000 0.227 117 R C 1.837 178.096 176.300 -0.068 0.000 1.103 117 R CA 1.922 57.906 56.100 -0.193 0.000 0.983 117 R CB -1.474 28.543 30.300 -0.470 0.000 0.874 117 R HN 0.494 nan 8.270 nan 0.000 0.451 118 C N 0.228 119.472 119.300 -0.094 0.000 2.453 118 C HA 0.006 4.465 4.460 -0.001 0.000 0.277 118 C C 2.396 177.413 174.990 0.045 0.000 1.262 118 C CA 0.932 59.949 59.018 -0.002 0.000 1.718 118 C CB -0.699 26.951 27.740 -0.150 0.000 2.031 118 C HN 0.617 nan 8.230 nan 0.000 0.480 119 E N -0.137 120.098 120.200 0.059 0.000 2.204 119 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 119 E C 2.235 178.866 176.600 0.052 0.000 0.990 119 E CA 0.746 57.190 56.400 0.072 0.000 0.821 119 E CB -0.170 29.597 29.700 0.112 0.000 0.750 119 E HN 0.634 nan 8.360 nan 0.000 0.477 120 Q N -0.063 119.766 119.800 0.047 0.000 2.230 120 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 120 Q C 2.057 178.085 176.000 0.047 0.000 0.963 120 Q CA 1.290 57.113 55.803 0.034 0.000 0.866 120 Q CB 0.446 29.191 28.738 0.011 0.000 0.931 120 Q HN 0.271 nan 8.270 nan 0.000 0.452 121 V N -3.974 115.987 119.914 0.078 0.000 3.174 121 V HA 0.306 4.425 4.120 -0.001 0.000 0.254 121 V C 1.157 177.273 176.094 0.037 0.000 1.120 121 V CA 0.784 63.134 62.300 0.084 0.000 1.114 121 V CB 0.478 32.398 31.823 0.162 0.000 0.756 121 V HN 0.335 nan 8.190 nan 0.000 0.467 122 G N 0.461 109.277 108.800 0.026 0.000 2.181 122 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.152 122 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.152 122 G C -0.183 174.709 174.900 -0.013 0.000 1.026 122 G CA -0.164 44.938 45.100 0.004 0.000 0.699 122 G HN 0.438 nan 8.290 nan 0.000 0.497 123 V N 0.570 120.481 119.914 -0.005 0.000 2.607 123 V HA 0.385 4.504 4.120 -0.001 0.000 0.289 123 V C 0.919 177.020 176.094 0.011 0.000 1.053 123 V CA 0.162 62.456 62.300 -0.011 0.000 0.996 123 V CB 1.596 33.407 31.823 -0.020 0.000 0.995 123 V HN 0.298 nan 8.190 nan 0.000 0.476 124 D N 1.270 121.676 120.400 0.011 0.000 2.431 124 D HA 0.093 4.732 4.640 -0.001 0.000 0.235 124 D C 0.674 177.079 176.300 0.175 0.000 0.980 124 D CA 0.832 54.851 54.000 0.031 0.000 0.912 124 D CB 0.878 41.572 40.800 -0.177 0.000 1.056 124 D HN 0.666 nan 8.370 nan 0.000 0.494 125 S N -0.015 115.830 115.700 0.242 0.000 2.569 125 S HA 0.643 5.112 4.470 -0.001 0.000 0.280 125 S C -0.821 173.868 174.600 0.149 0.000 1.111 125 S CA -0.741 57.591 58.200 0.219 0.000 0.887 125 S CB 2.898 66.251 63.200 0.255 0.000 1.095 125 S HN -0.119 nan 8.310 nan 0.000 0.476 126 V N 2.158 122.139 119.914 0.112 0.000 2.686 126 V HA 0.664 4.783 4.120 -0.001 0.000 0.306 126 V C -1.310 174.779 176.094 -0.008 0.000 1.065 126 V CA -0.690 61.681 62.300 0.119 0.000 0.894 126 V CB 1.695 33.689 31.823 0.285 0.000 1.004 126 V HN 0.977 nan 8.190 nan 0.000 0.424 127 L N 6.795 127.975 121.223 -0.073 0.000 2.349 127 L HA 0.739 5.078 4.340 -0.001 0.000 0.278 127 L C -0.804 175.911 176.870 -0.258 0.000 0.996 127 L CA -0.172 54.536 54.840 -0.219 0.000 0.825 127 L CB 1.977 43.906 42.059 -0.217 0.000 1.243 127 L HN 0.409 nan 8.230 nan 0.000 0.412 128 V N 6.012 125.727 119.914 -0.331 0.000 2.339 128 V HA 0.340 4.459 4.120 -0.001 0.000 0.261 128 V C 1.577 177.426 176.094 -0.408 0.000 1.058 128 V CA 0.227 62.298 62.300 -0.382 0.000 0.897 128 V CB 0.172 31.728 31.823 -0.446 0.000 1.052 128 V HN 1.041 nan 8.190 nan 0.000 0.480 129 A N 4.194 126.707 122.820 -0.511 0.000 2.042 129 A HA -0.206 4.113 4.320 -0.001 0.000 0.222 129 A C 1.500 178.930 177.584 -0.258 0.000 1.167 129 A CA 2.166 53.935 52.037 -0.446 0.000 0.649 129 A CB -0.302 18.301 19.000 -0.661 0.000 0.809 129 A HN 0.929 nan 8.150 nan 0.000 0.457 130 D N -1.521 118.745 120.400 -0.224 0.000 2.440 130 D HA 0.264 4.903 4.640 -0.001 0.000 0.216 130 D C -0.263 175.945 176.300 -0.153 0.000 1.150 130 D CA -0.148 53.792 54.000 -0.100 0.000 0.832 130 D CB -0.255 40.558 40.800 0.023 0.000 0.992 130 D HN 0.091 nan 8.370 nan 0.000 0.502 131 V N 2.850 122.622 119.914 -0.236 0.000 2.275 131 V HA 0.328 4.448 4.120 -0.001 0.000 0.272 131 V C -2.100 173.947 176.094 -0.079 0.000 1.028 131 V CA -1.427 60.717 62.300 -0.259 0.000 0.810 131 V CB 1.129 32.602 31.823 -0.583 0.000 1.043 131 V HN 0.060 nan 8.190 nan 0.000 0.453 132 P HA 0.119 nan 4.420 nan 0.000 0.274 132 P C 1.122 178.524 177.300 0.171 0.000 1.237 132 P CA -0.066 63.085 63.100 0.084 0.000 0.793 132 P CB 1.732 33.459 31.700 0.045 0.000 0.977 133 V N 1.371 121.400 119.914 0.191 0.000 2.660 133 V HA -0.247 3.873 4.120 -0.001 0.000 0.257 133 V C 1.792 177.953 176.094 0.111 0.000 1.088 133 V CA 2.129 64.504 62.300 0.125 0.000 1.106 133 V CB -1.068 30.755 31.823 -0.000 0.000 0.686 133 V HN 0.515 nan 8.190 nan 0.000 0.481 134 E N 0.024 120.278 120.200 0.091 0.000 2.482 134 E HA 0.010 4.359 4.350 -0.001 0.000 0.196 134 E C 1.115 177.760 176.600 0.074 0.000 1.047 134 E CA 0.578 57.020 56.400 0.071 0.000 0.869 134 E CB 0.121 29.851 29.700 0.050 0.000 0.836 134 E HN 0.665 nan 8.360 nan 0.000 0.520 135 E N -0.913 119.347 120.200 0.100 0.000 3.521 135 E HA 0.096 4.445 4.350 -0.001 0.000 0.183 135 E C 0.084 176.817 176.600 0.222 0.000 0.981 135 E CA 0.158 56.636 56.400 0.130 0.000 1.349 135 E CB 0.990 30.749 29.700 0.097 0.000 1.102 135 E HN 0.160 nan 8.360 nan 0.000 0.449 136 S N -0.954 114.888 115.700 0.237 0.000 2.505 136 S HA 0.238 4.707 4.470 -0.001 0.000 0.216 136 S C 2.053 176.863 174.600 0.350 0.000 1.018 136 S CA 0.382 58.812 58.200 0.382 0.000 0.911 136 S CB 0.452 63.974 63.200 0.537 0.000 0.818 136 S HN 0.207 nan 8.310 nan 0.000 0.497 137 A N 3.853 126.757 122.820 0.139 0.000 1.883 137 A HA -0.146 4.173 4.320 -0.001 0.000 0.222 137 A C 0.027 177.652 177.584 0.070 0.000 1.339 137 A CA 2.449 54.504 52.037 0.030 0.000 0.692 137 A CB -2.260 16.735 19.000 -0.008 0.000 0.845 137 A HN 0.509 nan 8.150 nan 0.000 0.467 138 P HA -0.176 nan 4.420 nan 0.000 0.216 138 P C 1.097 178.322 177.300 -0.126 0.000 1.154 138 P CA 1.675 64.719 63.100 -0.093 0.000 0.865 138 P CB -0.239 31.327 31.700 -0.223 0.000 0.789 139 F N -1.290 118.735 119.950 0.125 0.000 2.234 139 F HA 0.032 4.558 4.527 -0.001 0.000 0.296 139 F C 2.612 178.395 175.800 -0.028 0.000 1.089 139 F CA 0.920 59.025 58.000 0.175 0.000 1.343 139 F CB -0.783 38.346 39.000 0.216 0.000 1.040 139 F HN -0.250 nan 8.300 nan 0.000 0.498 140 R N 0.653 121.282 120.500 0.214 0.000 2.075 140 R HA -0.169 4.170 4.340 -0.001 0.000 0.230 140 R C 2.398 178.684 176.300 -0.023 0.000 1.140 140 R CA 1.994 58.166 56.100 0.121 0.000 0.928 140 R CB -0.602 29.778 30.300 0.133 0.000 0.834 140 R HN 0.400 nan 8.270 nan 0.000 0.429 141 Q N 0.157 119.941 119.800 -0.027 0.000 2.014 141 Q HA -0.185 4.155 4.340 -0.001 0.000 0.207 141 Q C 2.161 178.117 176.000 -0.074 0.000 0.993 141 Q CA 1.752 57.531 55.803 -0.039 0.000 0.850 141 Q CB -0.503 28.219 28.738 -0.027 0.000 0.916 141 Q HN 0.339 nan 8.270 nan 0.000 0.417 142 A N 1.558 124.307 122.820 -0.119 0.000 1.986 142 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 142 A C 2.383 179.707 177.584 -0.433 0.000 1.171 142 A CA 1.991 53.934 52.037 -0.158 0.000 0.640 142 A CB -0.780 18.164 19.000 -0.092 0.000 0.811 142 A HN 0.494 nan 8.150 nan 0.000 0.451 143 A N -0.396 121.991 122.820 -0.722 0.000 1.854 143 A HA 0.071 4.391 4.320 -0.001 0.000 0.214 143 A C 2.152 179.630 177.584 -0.177 0.000 1.192 143 A CA 1.256 52.868 52.037 -0.708 0.000 0.611 143 A CB -0.569 18.100 19.000 -0.552 0.000 0.832 143 A HN 0.425 nan 8.150 nan 0.000 0.442 144 L N -0.985 120.185 121.223 -0.088 0.000 2.012 144 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 144 L C 2.865 179.753 176.870 0.029 0.000 1.073 144 L CA 1.853 56.694 54.840 0.001 0.000 0.748 144 L CB -0.668 41.400 42.059 0.014 0.000 0.891 144 L HN 0.437 nan 8.230 nan 0.000 0.431 145 R N -0.619 119.908 120.500 0.046 0.000 2.113 145 R HA -0.195 4.144 4.340 -0.001 0.000 0.244 145 R C 1.623 177.938 176.300 0.024 0.000 1.142 145 R CA 1.518 57.651 56.100 0.054 0.000 0.953 145 R CB -0.279 30.095 30.300 0.122 0.000 0.860 145 R HN 0.554 nan 8.270 nan 0.000 0.438 146 H N 0.281 119.333 119.070 -0.030 0.000 2.567 146 H HA 0.132 4.688 4.556 -0.001 0.000 0.294 146 H C -0.243 175.091 175.328 0.009 0.000 1.050 146 H CA -0.364 55.686 56.048 0.002 0.000 1.168 146 H CB -0.001 29.783 29.762 0.037 0.000 1.422 146 H HN 0.261 nan 8.280 nan 0.000 0.562 147 N N 1.333 120.091 118.700 0.097 0.000 2.696 147 N HA -0.167 4.572 4.740 -0.001 0.000 0.256 147 N C -0.780 174.781 175.510 0.086 0.000 1.031 147 N CA 0.625 53.718 53.050 0.072 0.000 0.730 147 N CB -1.102 37.418 38.487 0.054 0.000 0.894 147 N HN 0.438 nan 8.380 nan 0.000 0.544 148 I N -0.015 120.603 120.570 0.079 0.000 2.466 148 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 148 I C 0.522 176.687 176.117 0.080 0.000 1.026 148 I CA -0.863 60.494 61.300 0.094 0.000 1.078 148 I CB 1.907 39.980 38.000 0.123 0.000 1.249 148 I HN 0.170 nan 8.210 nan 0.000 0.429 149 A N 9.243 132.133 122.820 0.116 0.000 2.396 149 A HA 0.479 4.798 4.320 -0.001 0.000 0.279 149 A C -2.278 175.331 177.584 0.043 0.000 1.165 149 A CA -1.057 51.038 52.037 0.097 0.000 0.824 149 A CB -0.459 18.622 19.000 0.134 0.000 1.100 149 A HN 0.360 nan 8.150 nan 0.000 0.516 150 P HA 0.272 nan 4.420 nan 0.000 0.280 150 P C -0.604 176.620 177.300 -0.126 0.000 1.386 150 P CA 0.177 63.249 63.100 -0.046 0.000 0.899 150 P CB 0.222 31.969 31.700 0.078 0.000 1.098 151 I N 4.617 125.028 120.570 -0.264 0.000 2.371 151 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 151 I C 0.345 176.261 176.117 -0.335 0.000 1.028 151 I CA -0.318 60.829 61.300 -0.256 0.000 1.345 151 I CB 0.051 37.824 38.000 -0.377 0.000 1.407 151 I HN 0.147 nan 8.210 nan 0.000 0.501 152 F N 6.128 126.065 119.950 -0.022 0.000 2.480 152 F HA 0.514 5.040 4.527 -0.001 0.000 0.329 152 F C 0.363 176.182 175.800 0.031 0.000 1.091 152 F CA -0.669 57.329 58.000 -0.003 0.000 0.972 152 F CB 1.266 40.285 39.000 0.032 0.000 1.150 152 F HN 0.211 nan 8.300 nan 0.000 0.467 153 I N 2.345 122.999 120.570 0.139 0.000 2.474 153 I HA 0.110 4.279 4.170 -0.001 0.000 0.287 153 I C -0.410 175.799 176.117 0.152 0.000 1.048 153 I CA -0.196 61.172 61.300 0.114 0.000 1.383 153 I CB 0.937 38.895 38.000 -0.070 0.000 1.412 153 I HN 0.558 nan 8.210 nan 0.000 0.531 154 C N 9.577 128.984 119.300 0.179 0.000 2.301 154 C HA 0.513 4.973 4.460 -0.001 0.000 0.313 154 C C -1.881 173.175 174.990 0.110 0.000 1.121 154 C CA -1.792 57.301 59.018 0.126 0.000 1.507 154 C CB -0.258 27.554 27.740 0.120 0.000 1.975 154 C HN 0.538 nan 8.230 nan 0.000 0.425 155 P HA 0.364 nan 4.420 nan 0.000 0.279 155 P C -1.939 175.391 177.300 0.050 0.000 1.276 155 P CA -0.922 62.217 63.100 0.065 0.000 0.801 155 P CB 0.362 32.089 31.700 0.046 0.000 1.127 156 P HA -0.182 nan 4.420 nan 0.000 0.212 156 P C 0.511 177.826 177.300 0.026 0.000 1.178 156 P CA 1.734 64.853 63.100 0.031 0.000 0.915 156 P CB -0.864 30.852 31.700 0.027 0.000 0.788 157 N N 0.225 118.939 118.700 0.022 0.000 2.747 157 N HA 0.219 4.958 4.740 -0.001 0.000 0.252 157 N C 0.255 175.777 175.510 0.019 0.000 1.352 157 N CA -0.089 52.972 53.050 0.018 0.000 0.960 157 N CB -0.883 37.613 38.487 0.015 0.000 1.303 157 N HN 0.208 nan 8.380 nan 0.000 0.518 158 A N -0.282 122.552 122.820 0.023 0.000 2.327 158 A HA 0.396 4.716 4.320 -0.001 0.000 0.255 158 A C -0.116 177.479 177.584 0.018 0.000 1.099 158 A CA -0.328 51.724 52.037 0.023 0.000 0.801 158 A CB 0.331 19.351 19.000 0.033 0.000 1.062 158 A HN 0.462 nan 8.150 nan 0.000 0.496 159 D N -2.200 118.207 120.400 0.012 0.000 2.689 159 D HA 0.411 5.051 4.640 -0.001 0.000 0.255 159 D C 0.393 176.701 176.300 0.013 0.000 1.113 159 D CA -0.198 53.806 54.000 0.007 0.000 1.115 159 D CB 1.459 42.255 40.800 -0.007 0.000 1.334 159 D HN 0.470 nan 8.370 nan 0.000 0.621 160 D N -1.211 119.193 120.400 0.007 0.000 2.201 160 D HA -0.047 4.592 4.640 -0.001 0.000 0.209 160 D C 0.762 177.004 176.300 -0.097 0.000 0.961 160 D CA 0.972 54.984 54.000 0.020 0.000 0.861 160 D CB 0.199 41.022 40.800 0.038 0.000 0.997 160 D HN 0.247 nan 8.370 nan 0.000 0.486 161 D N 0.339 120.680 120.400 -0.098 0.000 2.144 161 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 161 D C 1.999 178.197 176.300 -0.169 0.000 0.978 161 D CA 0.245 54.156 54.000 -0.149 0.000 0.833 161 D CB -0.231 40.514 40.800 -0.092 0.000 0.961 161 D HN 0.187 nan 8.370 nan 0.000 0.470 162 L N 0.558 121.719 121.223 -0.104 0.000 2.093 162 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 162 L C 1.958 178.758 176.870 -0.116 0.000 1.085 162 L CA 1.017 55.802 54.840 -0.091 0.000 0.755 162 L CB -0.296 41.743 42.059 -0.034 0.000 0.904 162 L HN 0.136 nan 8.230 nan 0.000 0.435 163 L N -0.338 120.829 121.223 -0.094 0.000 2.141 163 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 163 L C 2.640 179.365 176.870 -0.242 0.000 1.094 163 L CA 1.262 56.073 54.840 -0.048 0.000 0.763 163 L CB -0.521 41.617 42.059 0.131 0.000 0.908 163 L HN 0.351 nan 8.230 nan 0.000 0.437 164 R N -0.596 119.605 120.500 -0.497 0.000 2.119 164 R HA -0.152 4.187 4.340 -0.001 0.000 0.222 164 R C 2.220 178.214 176.300 -0.510 0.000 1.088 164 R CA 0.912 56.592 56.100 -0.700 0.000 0.984 164 R CB 0.136 30.016 30.300 -0.700 0.000 0.884 164 R HN 0.322 nan 8.270 nan 0.000 0.447 165 Q N -0.397 119.124 119.800 -0.466 0.000 2.083 165 Q HA -0.105 4.234 4.340 -0.001 0.000 0.198 165 Q C 2.029 177.643 176.000 -0.643 0.000 0.969 165 Q CA 1.817 57.217 55.803 -0.672 0.000 0.838 165 Q CB 0.233 28.722 28.738 -0.416 0.000 0.900 165 Q HN 0.359 nan 8.270 nan 0.000 0.436 166 V N -2.507 117.198 119.914 -0.349 0.000 2.809 166 V HA 0.008 4.127 4.120 -0.001 0.000 0.256 166 V C 1.852 177.865 176.094 -0.135 0.000 1.080 166 V CA 1.507 63.671 62.300 -0.226 0.000 1.102 166 V CB -0.798 30.994 31.823 -0.052 0.000 0.705 166 V HN 0.283 nan 8.190 nan 0.000 0.475 167 A N 0.413 123.146 122.820 -0.146 0.000 2.016 167 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 167 A C 2.472 180.017 177.584 -0.065 0.000 1.162 167 A CA 1.680 53.692 52.037 -0.041 0.000 0.662 167 A CB -0.434 18.586 19.000 0.032 0.000 0.812 167 A HN 0.676 nan 8.150 nan 0.000 0.450 168 S N -1.799 113.769 115.700 -0.221 0.000 2.427 168 S HA 0.007 4.476 4.470 -0.001 0.000 0.224 168 S C 1.844 176.419 174.600 -0.043 0.000 1.047 168 S CA 0.780 58.868 58.200 -0.187 0.000 0.953 168 S CB -0.437 62.549 63.200 -0.357 0.000 0.824 168 S HN 0.478 nan 8.310 nan 0.000 0.502 169 Y N 2.438 122.648 120.300 -0.149 0.000 2.365 169 Y HA 0.363 4.912 4.550 -0.001 0.000 0.293 169 Y C 1.994 177.882 175.900 -0.019 0.000 1.119 169 Y CA -0.576 57.422 58.100 -0.171 0.000 1.203 169 Y CB -1.453 36.722 38.460 -0.474 0.000 1.026 169 Y HN 0.334 nan 8.280 nan 0.000 0.549 170 G N 0.310 109.184 108.800 0.124 0.000 2.712 170 G HA2 0.353 4.312 3.960 -0.001 0.000 0.258 170 G HA3 0.353 4.312 3.960 -0.001 0.000 0.258 170 G C -0.487 174.533 174.900 0.201 0.000 1.241 170 G CA -0.172 45.104 45.100 0.293 0.000 0.923 170 G HN 0.262 nan 8.290 nan 0.000 0.548 171 R N -2.788 117.803 120.500 0.152 0.000 2.828 171 R HA 0.477 4.817 4.340 -0.001 0.000 0.280 171 R C 0.735 177.053 176.300 0.029 0.000 1.020 171 R CA 0.793 56.957 56.100 0.107 0.000 0.855 171 R CB 0.436 30.810 30.300 0.123 0.000 1.278 171 R HN 1.719 nan 8.270 nan 0.000 0.495 172 G N 0.420 109.272 108.800 0.086 0.000 4.148 172 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.221 172 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.221 172 G C -0.775 174.158 174.900 0.055 0.000 1.373 172 G CA 1.370 46.488 45.100 0.029 0.000 0.940 172 G HN 1.515 nan 8.290 nan 0.000 0.610 173 Y N -1.721 118.548 120.300 -0.053 0.000 2.661 173 Y HA 0.621 5.170 4.550 -0.001 0.000 0.339 173 Y C -0.574 175.347 175.900 0.034 0.000 1.186 173 Y CA -0.689 57.416 58.100 0.009 0.000 1.137 173 Y CB 0.249 38.717 38.460 0.013 0.000 1.354 173 Y HN 0.374 nan 8.280 nan 0.000 0.469 174 T N 3.229 117.993 114.554 0.350 0.000 2.806 174 T HA 0.230 4.579 4.350 -0.001 0.000 0.290 174 T C -1.388 173.550 174.700 0.396 0.000 0.966 174 T CA -0.159 62.111 62.100 0.283 0.000 1.060 174 T CB 0.257 69.222 68.868 0.162 0.000 0.927 174 T HN 0.560 nan 8.240 nan 0.000 0.485 175 Y N 4.539 124.994 120.300 0.259 0.000 2.535 175 Y HA 0.412 4.962 4.550 -0.001 0.000 0.349 175 Y C -0.314 175.661 175.900 0.124 0.000 0.992 175 Y CA -0.922 57.317 58.100 0.232 0.000 1.248 175 Y CB -0.132 38.444 38.460 0.193 0.000 1.124 175 Y HN 0.434 nan 8.280 nan 0.000 0.520 197 I N 1.213 121.760 120.570 -0.038 0.000 2.335 197 I HA -0.272 3.898 4.170 -0.001 0.000 0.251 197 I C 1.920 177.989 176.117 -0.081 0.000 1.129 197 I CA 1.568 62.837 61.300 -0.052 0.000 1.402 197 I CB -0.128 37.842 38.000 -0.050 0.000 1.069 197 I HN 0.424 nan 8.210 nan 0.000 0.424 198 E N 0.630 120.774 120.200 -0.093 0.000 2.086 198 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 198 E C 2.174 178.652 176.600 -0.203 0.000 0.975 198 E CA 0.790 57.113 56.400 -0.129 0.000 0.813 198 E CB -0.030 29.603 29.700 -0.111 0.000 0.768 198 E HN 0.187 nan 8.360 nan 0.000 0.457 199 K N 0.244 120.514 120.400 -0.217 0.000 2.103 199 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 199 K C 2.157 178.528 176.600 -0.382 0.000 1.052 199 K CA 0.505 56.545 56.287 -0.412 0.000 0.945 199 K CB -0.273 32.066 32.500 -0.269 0.000 0.722 199 K HN 0.198 nan 8.250 nan 0.000 0.443 200 L N 0.975 122.135 121.223 -0.105 0.000 2.131 200 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 200 L C 2.341 179.177 176.870 -0.056 0.000 1.092 200 L CA 1.340 56.188 54.840 0.014 0.000 0.759 200 L CB -0.193 41.878 42.059 0.020 0.000 0.903 200 L HN 0.188 nan 8.230 nan 0.000 0.435 201 K N -0.363 119.951 120.400 -0.144 0.000 2.076 201 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 201 K C 1.943 178.341 176.600 -0.337 0.000 1.051 201 K CA 0.833 57.012 56.287 -0.180 0.000 0.949 201 K CB -0.000 32.407 32.500 -0.154 0.000 0.726 201 K HN 0.230 nan 8.250 nan 0.000 0.443 202 E N 0.065 120.032 120.200 -0.389 0.000 2.160 202 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 202 E C 1.210 177.509 176.600 -0.501 0.000 0.991 202 E CA 1.233 57.341 56.400 -0.486 0.000 0.810 202 E CB 0.095 29.478 29.700 -0.529 0.000 0.742 202 E HN 0.295 nan 8.360 nan 0.000 0.466 203 Y N -0.751 119.408 120.300 -0.235 0.000 2.523 203 Y HA 0.093 4.642 4.550 -0.001 0.000 0.279 203 Y C 0.113 176.013 175.900 -0.001 0.000 1.139 203 Y CA 1.020 59.059 58.100 -0.101 0.000 1.296 203 Y CB -0.016 38.406 38.460 -0.063 0.000 1.045 203 Y HN 0.163 nan 8.280 nan 0.000 0.538 204 H N -2.179 116.949 119.070 0.096 0.000 3.004 204 H HA -0.004 4.552 4.556 -0.001 0.000 0.311 204 H C 0.179 175.539 175.328 0.053 0.000 1.311 204 H CA -0.027 56.053 56.048 0.053 0.000 1.182 204 H CB -1.447 28.344 29.762 0.048 0.000 1.400 204 H HN 0.297 nan 8.280 nan 0.000 0.432 205 A N 0.761 123.652 122.820 0.117 0.000 2.331 205 A HA 0.748 5.067 4.320 -0.001 0.000 0.283 205 A C 0.966 178.594 177.584 0.073 0.000 1.142 205 A CA -0.006 52.087 52.037 0.092 0.000 0.812 205 A CB 0.420 19.469 19.000 0.081 0.000 1.074 205 A HN 0.903 nan 8.150 nan 0.000 0.497 206 A N 4.115 126.987 122.820 0.088 0.000 2.603 206 A HA 0.383 4.702 4.320 -0.001 0.000 0.235 206 A C -2.051 175.554 177.584 0.034 0.000 1.035 206 A CA -0.478 51.612 52.037 0.088 0.000 0.755 206 A CB -0.895 18.180 19.000 0.126 0.000 0.954 206 A HN 0.658 nan 8.150 nan 0.000 0.511 207 P HA -0.002 nan 4.420 nan 0.000 0.247 207 P C 0.039 177.246 177.300 -0.156 0.000 1.115 207 P CA 1.487 64.400 63.100 -0.312 0.000 0.799 207 P CB -0.236 30.856 31.700 -1.013 0.000 0.721 208 A N 5.334 128.095 122.820 -0.099 0.000 2.477 208 A HA 0.273 4.592 4.320 -0.001 0.000 0.246 208 A C -0.047 177.486 177.584 -0.085 0.000 1.078 208 A CA 0.142 52.161 52.037 -0.029 0.000 0.770 208 A CB -0.079 18.907 19.000 -0.024 0.000 1.011 208 A HN 0.505 nan 8.150 nan 0.000 0.494 209 L N 2.886 124.061 121.223 -0.080 0.000 2.342 209 L HA 0.268 4.607 4.340 -0.001 0.000 0.276 209 L C 0.033 176.770 176.870 -0.223 0.000 0.997 209 L CA -0.477 54.246 54.840 -0.195 0.000 0.838 209 L CB 1.506 43.322 42.059 -0.404 0.000 1.224 209 L HN 1.023 nan 8.230 nan 0.000 0.416 210 Q N 2.661 122.369 119.800 -0.153 0.000 2.313 210 Q HA 0.533 4.872 4.340 -0.001 0.000 0.266 210 Q C -0.239 175.656 176.000 -0.174 0.000 0.989 210 Q CA 0.169 55.896 55.803 -0.126 0.000 0.890 210 Q CB 1.497 30.198 28.738 -0.061 0.000 1.200 210 Q HN 0.736 nan 8.270 nan 0.000 0.396 214 I N 1.702 122.327 120.570 0.091 0.000 2.354 214 I HA 0.433 4.602 4.170 -0.001 0.000 0.286 214 I C 0.947 177.166 176.117 0.171 0.000 1.007 214 I CA -0.177 61.188 61.300 0.109 0.000 1.167 214 I CB 1.971 40.044 38.000 0.121 0.000 1.320 214 I HN 0.182 nan 8.210 nan 0.000 0.458 215 S N 1.465 117.256 115.700 0.151 0.000 2.651 215 S HA 0.195 4.665 4.470 -0.001 0.000 0.259 215 S C 0.379 175.104 174.600 0.209 0.000 1.073 215 S CA -0.368 57.970 58.200 0.231 0.000 1.090 215 S CB 0.310 63.610 63.200 0.167 0.000 1.042 215 S HN 0.556 nan 8.310 nan 0.000 0.581 216 S N 1.270 117.023 115.700 0.089 0.000 2.526 216 S HA 0.579 5.049 4.470 -0.001 0.000 0.293 216 S C -2.767 171.803 174.600 -0.051 0.000 1.092 216 S CA -1.473 56.748 58.200 0.033 0.000 0.980 216 S CB 1.943 65.163 63.200 0.033 0.000 1.048 216 S HN -0.207 nan 8.310 nan 0.000 0.483 217 P HA -0.214 nan 4.420 nan 0.000 0.218 217 P C 1.232 178.474 177.300 -0.097 0.000 1.146 217 P CA 1.655 64.665 63.100 -0.150 0.000 0.820 217 P CB -0.065 31.550 31.700 -0.141 0.000 0.778 218 E N 0.538 120.705 120.200 -0.056 0.000 2.077 218 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 218 E C 1.953 178.533 176.600 -0.034 0.000 0.989 218 E CA 1.037 57.414 56.400 -0.038 0.000 0.800 218 E CB -1.263 28.424 29.700 -0.021 0.000 0.746 218 E HN 0.346 nan 8.360 nan 0.000 0.452 219 Q N 1.180 120.964 119.800 -0.026 0.000 2.119 219 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 219 Q C 2.543 178.528 176.000 -0.025 0.000 0.972 219 Q CA 1.576 57.371 55.803 -0.014 0.000 0.847 219 Q CB -0.472 28.270 28.738 0.007 0.000 0.903 219 Q HN 0.262 nan 8.270 nan 0.000 0.433 220 V N 2.610 122.493 119.914 -0.053 0.000 2.219 220 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 220 V C 2.778 178.841 176.094 -0.052 0.000 1.053 220 V CA 2.412 64.671 62.300 -0.067 0.000 1.009 220 V CB -1.203 30.519 31.823 -0.168 0.000 0.636 220 V HN 0.564 nan 8.190 nan 0.000 0.445 221 S N 1.040 116.702 115.700 -0.063 0.000 2.419 221 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 221 S C 2.044 176.624 174.600 -0.034 0.000 1.016 221 S CA 1.375 59.547 58.200 -0.047 0.000 0.974 221 S CB -0.578 62.592 63.200 -0.050 0.000 0.786 221 S HN 0.629 nan 8.310 nan 0.000 0.492 222 A N 2.239 125.041 122.820 -0.031 0.000 1.883 222 A HA 0.217 4.536 4.320 -0.001 0.000 0.217 222 A C 2.587 180.158 177.584 -0.022 0.000 1.186 222 A CA 1.972 53.995 52.037 -0.023 0.000 0.624 222 A CB -1.571 17.419 19.000 -0.017 0.000 0.822 222 A HN 0.904 nan 8.150 nan 0.000 0.444 223 A N -0.603 122.204 122.820 -0.021 0.000 1.855 223 A HA 0.037 4.356 4.320 -0.001 0.000 0.215 223 A C 2.219 179.786 177.584 -0.027 0.000 1.191 223 A CA 1.715 53.739 52.037 -0.023 0.000 0.613 223 A CB -1.169 17.819 19.000 -0.021 0.000 0.829 223 A HN 0.429 nan 8.150 nan 0.000 0.442 224 V N 0.421 120.320 119.914 -0.025 0.000 2.233 224 V HA -0.373 3.747 4.120 -0.001 0.000 0.252 224 V C 2.710 178.787 176.094 -0.028 0.000 1.063 224 V CA 2.702 64.987 62.300 -0.025 0.000 1.032 224 V CB -0.856 30.956 31.823 -0.020 0.000 0.645 224 V HN 0.706 nan 8.190 nan 0.000 0.446 225 R N 0.045 120.530 120.500 -0.026 0.000 2.120 225 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 225 R C 2.228 178.512 176.300 -0.027 0.000 1.123 225 R CA 1.517 57.602 56.100 -0.025 0.000 0.975 225 R CB -0.443 29.843 30.300 -0.023 0.000 0.866 225 R HN 0.526 nan 8.270 nan 0.000 0.446 226 A N -0.620 122.184 122.820 -0.027 0.000 2.024 226 A HA -0.004 4.315 4.320 -0.001 0.000 0.220 226 A C 1.674 179.237 177.584 -0.035 0.000 1.164 226 A CA 1.706 53.726 52.037 -0.028 0.000 0.643 226 A CB -0.354 18.631 19.000 -0.026 0.000 0.806 226 A HN 0.640 nan 8.150 nan 0.000 0.451 227 G N -3.088 105.688 108.800 -0.040 0.000 2.296 227 G HA2 0.238 4.198 3.960 -0.001 0.000 0.188 227 G HA3 0.238 4.198 3.960 -0.001 0.000 0.188 227 G C 0.381 175.242 174.900 -0.064 0.000 1.000 227 G CA 0.097 45.166 45.100 -0.050 0.000 0.672 227 G HN 1.479 nan 8.290 nan 0.000 0.483 228 A N 0.778 123.562 122.820 -0.060 0.000 2.440 228 A HA 0.747 5.066 4.320 -0.001 0.000 0.251 228 A C 1.631 179.162 177.584 -0.089 0.000 1.089 228 A CA 1.173 53.164 52.037 -0.076 0.000 0.779 228 A CB 0.745 19.707 19.000 -0.063 0.000 1.022 228 A HN 1.731 nan 8.150 nan 0.000 0.492 229 A N 1.986 124.717 122.820 -0.148 0.000 2.248 229 A HA 0.448 4.767 4.320 -0.001 0.000 0.210 229 A C 1.199 178.755 177.584 -0.046 0.000 1.174 229 A CA 1.520 53.447 52.037 -0.184 0.000 0.750 229 A CB -0.735 17.954 19.000 -0.518 0.000 0.780 229 A HN 2.368 nan 8.150 nan 0.000 0.478 230 G N -3.326 105.453 108.800 -0.036 0.000 2.327 230 G HA2 0.616 4.575 3.960 -0.001 0.000 0.291 230 G HA3 0.616 4.575 3.960 -0.001 0.000 0.291 230 G C -1.094 173.794 174.900 -0.020 0.000 1.290 230 G CA -0.050 45.061 45.100 0.019 0.000 0.857 230 G HN 1.239 nan 8.290 nan 0.000 0.520 231 A N -1.085 121.747 122.820 0.020 0.000 2.527 231 A HA 0.912 5.231 4.320 -0.001 0.000 0.293 231 A C -1.336 176.249 177.584 0.003 0.000 1.117 231 A CA -0.639 51.401 52.037 0.005 0.000 0.723 231 A CB 1.540 20.579 19.000 0.064 0.000 1.313 231 A HN 1.111 nan 8.150 nan 0.000 0.411 232 I N 0.410 120.951 120.570 -0.048 0.000 2.498 232 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 232 I C 0.215 176.363 176.117 0.051 0.000 1.032 232 I CA -0.205 61.053 61.300 -0.071 0.000 1.073 232 I CB 2.371 40.269 38.000 -0.170 0.000 1.251 232 I HN 0.453 nan 8.210 nan 0.000 0.426 233 S N 4.367 120.125 115.700 0.096 0.000 2.543 233 S HA 0.467 4.936 4.470 -0.001 0.000 0.299 233 S C 0.764 175.500 174.600 0.227 0.000 1.125 233 S CA -0.389 57.954 58.200 0.239 0.000 1.098 233 S CB -0.048 63.427 63.200 0.458 0.000 1.063 233 S HN 0.834 nan 8.310 nan 0.000 0.493 234 G N 2.828 111.734 108.800 0.177 0.000 2.393 234 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.151 234 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.151 234 G C 1.561 176.606 174.900 0.241 0.000 1.696 234 G CA 0.549 45.742 45.100 0.155 0.000 1.004 234 G HN 0.930 nan 8.290 nan 0.000 0.430 235 S N 0.328 116.119 115.700 0.152 0.000 2.423 235 S HA -0.157 4.312 4.470 -0.001 0.000 0.238 235 S C 2.514 177.191 174.600 0.128 0.000 1.028 235 S CA 2.010 60.306 58.200 0.160 0.000 1.000 235 S CB -0.817 62.436 63.200 0.089 0.000 0.797 235 S HN 1.232 nan 8.310 nan 0.000 0.487 236 A N 2.447 125.352 122.820 0.143 0.000 1.929 236 A HA -0.207 4.113 4.320 -0.001 0.000 0.221 236 A C 2.296 179.869 177.584 -0.017 0.000 1.211 236 A CA 2.261 54.373 52.037 0.126 0.000 0.657 236 A CB -1.043 18.137 19.000 0.301 0.000 0.827 236 A HN 1.127 nan 8.150 nan 0.000 0.462 237 I N -2.563 118.071 120.570 0.106 0.000 2.584 237 I HA -0.001 4.169 4.170 -0.001 0.000 0.255 237 I C 1.870 177.975 176.117 -0.021 0.000 1.145 237 I CA 1.076 62.376 61.300 0.000 0.000 1.462 237 I CB -0.162 37.999 38.000 0.267 0.000 1.102 237 I HN 0.007 nan 8.210 nan 0.000 0.433 238 V N 1.535 121.486 119.914 0.061 0.000 2.392 238 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 238 V C 2.742 178.839 176.094 0.004 0.000 1.059 238 V CA 1.815 64.149 62.300 0.056 0.000 1.051 238 V CB -0.989 30.913 31.823 0.131 0.000 0.658 238 V HN 0.407 nan 8.190 nan 0.000 0.455 239 K N 0.240 120.624 120.400 -0.025 0.000 2.002 239 K HA -0.061 4.258 4.320 -0.001 0.000 0.209 239 K C 1.936 178.490 176.600 -0.076 0.000 1.048 239 K CA 1.644 57.902 56.287 -0.047 0.000 0.930 239 K CB -0.773 31.689 32.500 -0.064 0.000 0.714 239 K HN 0.455 nan 8.250 nan 0.000 0.438 240 I N 1.046 121.529 120.570 -0.146 0.000 2.381 240 I HA -0.295 3.874 4.170 -0.001 0.000 0.255 240 I C 1.950 178.026 176.117 -0.069 0.000 1.140 240 I CA 1.285 62.499 61.300 -0.143 0.000 1.404 240 I CB -0.590 37.269 38.000 -0.235 0.000 1.075 240 I HN 0.077 nan 8.210 nan 0.000 0.433 241 I N 0.228 120.770 120.570 -0.047 0.000 2.716 241 I HA -0.141 4.029 4.170 -0.001 0.000 0.259 241 I C 2.526 178.636 176.117 -0.012 0.000 1.172 241 I CA 0.885 62.173 61.300 -0.020 0.000 1.478 241 I CB -0.382 37.612 38.000 -0.010 0.000 1.104 241 I HN 0.252 nan 8.210 nan 0.000 0.439 242 E N 2.317 122.510 120.200 -0.012 0.000 2.447 242 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 242 E C 1.258 177.853 176.600 -0.009 0.000 1.028 242 E CA 0.279 56.677 56.400 -0.004 0.000 0.876 242 E CB 0.331 30.033 29.700 0.004 0.000 0.885 242 E HN 0.453 nan 8.360 nan 0.000 0.500 243 K N 0.561 120.950 120.400 -0.019 0.000 2.437 243 K HA 0.117 4.436 4.320 -0.001 0.000 0.198 243 K C -0.094 176.498 176.600 -0.014 0.000 1.024 243 K CA 0.178 56.455 56.287 -0.018 0.000 1.148 243 K CB 0.170 32.652 32.500 -0.029 0.000 0.860 243 K HN 0.068 nan 8.250 nan 0.000 0.515 244 N N -0.318 118.376 118.700 -0.010 0.000 2.162 244 N HA 0.029 4.768 4.740 -0.001 0.000 0.232 244 N C 0.393 175.902 175.510 -0.002 0.000 1.361 244 N CA -0.109 52.938 53.050 -0.005 0.000 0.786 244 N CB 0.340 38.823 38.487 -0.006 0.000 1.290 244 N HN -0.121 nan 8.380 nan 0.000 0.505 245 L N 1.034 122.256 121.223 -0.001 0.000 2.151 245 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 245 L C 1.847 178.719 176.870 0.004 0.000 1.084 245 L CA 1.841 56.682 54.840 0.002 0.000 0.764 245 L CB -0.348 41.714 42.059 0.004 0.000 0.891 245 L HN 0.407 nan 8.230 nan 0.000 0.435 246 A N -3.256 119.566 122.820 0.003 0.000 2.308 246 A HA 0.284 4.604 4.320 -0.001 0.000 0.217 246 A C 1.099 178.686 177.584 0.004 0.000 1.216 246 A CA 0.247 52.287 52.037 0.004 0.000 0.864 246 A CB 0.029 19.031 19.000 0.004 0.000 0.902 246 A HN 0.243 nan 8.150 nan 0.000 0.499 247 S N 1.814 117.516 115.700 0.003 0.000 2.158 247 S HA 0.422 4.891 4.470 -0.001 0.000 0.160 247 S C -2.701 171.902 174.600 0.005 0.000 1.693 247 S CA -0.971 57.231 58.200 0.004 0.000 1.251 247 S CB 0.808 64.010 63.200 0.004 0.000 1.153 247 S HN 0.236 nan 8.310 nan 0.000 0.439 252 L N 2.206 123.443 121.223 0.023 0.000 2.012 252 L HA 0.014 4.353 4.340 -0.001 0.000 0.210 252 L C 2.897 179.793 176.870 0.043 0.000 1.073 252 L CA 2.772 57.631 54.840 0.032 0.000 0.748 252 L CB -2.028 40.046 42.059 0.026 0.000 0.891 252 L HN 0.626 nan 8.230 nan 0.000 0.431 253 A N -0.886 121.956 122.820 0.036 0.000 1.940 253 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 253 A C 2.361 179.978 177.584 0.056 0.000 1.176 253 A CA 1.858 53.920 52.037 0.041 0.000 0.631 253 A CB -0.571 18.447 19.000 0.031 0.000 0.814 253 A HN 0.467 nan 8.150 nan 0.000 0.446 254 E N -0.492 119.739 120.200 0.052 0.000 2.077 254 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 254 E C 1.896 178.569 176.600 0.123 0.000 0.989 254 E CA 1.087 57.526 56.400 0.066 0.000 0.800 254 E CB -0.198 29.518 29.700 0.026 0.000 0.746 254 E HN 0.645 nan 8.360 nan 0.000 0.452 255 L N 0.150 121.441 121.223 0.113 0.000 2.093 255 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 255 L C 2.513 179.500 176.870 0.194 0.000 1.085 255 L CA 0.982 55.933 54.840 0.184 0.000 0.755 255 L CB -0.296 41.836 42.059 0.121 0.000 0.904 255 L HN 0.046 nan 8.230 nan 0.000 0.435 256 R N -0.048 120.524 120.500 0.120 0.000 2.103 256 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 256 R C 2.514 178.870 176.300 0.092 0.000 1.132 256 R CA 2.101 58.255 56.100 0.091 0.000 0.925 256 R CB -0.804 29.532 30.300 0.061 0.000 0.842 256 R HN 0.425 nan 8.270 nan 0.000 0.430 257 S N 1.297 117.054 115.700 0.095 0.000 2.351 257 S HA -0.206 4.263 4.470 -0.001 0.000 0.220 257 S C 1.805 176.463 174.600 0.096 0.000 1.035 257 S CA 1.355 59.602 58.200 0.078 0.000 1.031 257 S CB -0.867 62.380 63.200 0.078 0.000 0.928 257 S HN 0.337 nan 8.310 nan 0.000 0.433 258 F N 3.138 123.100 119.950 0.020 0.000 2.085 258 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 258 F C 2.157 177.968 175.800 0.019 0.000 1.096 258 F CA 1.507 59.521 58.000 0.023 0.000 1.227 258 F CB -0.797 38.235 39.000 0.053 0.000 0.983 258 F HN 0.030 nan 8.300 nan 0.000 0.482 259 V N -0.326 119.569 119.914 -0.032 0.000 2.270 259 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 259 V C 2.462 178.463 176.094 -0.156 0.000 1.043 259 V CA 1.931 64.200 62.300 -0.053 0.000 1.014 259 V CB -1.133 30.810 31.823 0.199 0.000 0.645 259 V HN 0.402 nan 8.190 nan 0.000 0.447 260 S N 0.670 116.334 115.700 -0.061 0.000 2.378 260 S HA -0.320 4.149 4.470 -0.001 0.000 0.229 260 S C 2.193 176.704 174.600 -0.149 0.000 1.052 260 S CA 1.855 60.013 58.200 -0.069 0.000 1.084 260 S CB -0.775 62.409 63.200 -0.026 0.000 0.950 260 S HN 0.679 nan 8.310 nan 0.000 0.440 261 A N 2.728 125.443 122.820 -0.175 0.000 1.842 261 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 261 A C 2.208 179.589 177.584 -0.338 0.000 1.206 261 A CA 2.034 53.949 52.037 -0.205 0.000 0.630 261 A CB -0.891 18.007 19.000 -0.171 0.000 0.839 261 A HN 0.379 nan 8.150 nan 0.000 0.447 262 M N -0.673 118.581 119.600 -0.576 0.000 2.124 262 M HA -0.246 4.234 4.480 -0.001 0.000 0.253 262 M C 2.090 177.929 176.300 -0.768 0.000 1.077 262 M CA 2.413 57.181 55.300 -0.887 0.000 1.085 262 M CB -1.269 30.302 32.600 -1.716 0.000 1.320 262 M HN 0.484 nan 8.290 nan 0.000 0.404 263 K N 0.675 120.712 120.400 -0.606 0.000 1.991 263 K HA -0.041 4.278 4.320 -0.001 0.000 0.212 263 K C 1.954 178.448 176.600 -0.176 0.000 1.049 263 K CA 2.260 58.384 56.287 -0.271 0.000 0.932 263 K CB -1.078 31.372 32.500 -0.083 0.000 0.717 263 K HN 0.265 nan 8.250 nan 0.000 0.441 264 A N 0.749 123.476 122.820 -0.155 0.000 1.958 264 A HA -0.175 4.144 4.320 -0.001 0.000 0.221 264 A C 2.382 179.901 177.584 -0.107 0.000 1.178 264 A CA 2.699 54.674 52.037 -0.104 0.000 0.642 264 A 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