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 1ys6_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPRVLVVDDD SDVLASLERG LRLSGFEVAT AVDGAEALRS ATENRPDAIV DATA SEQUENCE LDINMPVLDG VSVVTALRAM DNDVPVCVLS ARXXVDDRVA GLEAGADDYL DATA SEQUENCE VKPFVLAELV ARVKALLRRR GSTATSSSET ITVGPLEVDI PGRRARVNGV DATA SEQUENCE DVDLTKREFD LLAVLAEHKT AVLSRAQLLE LVWGYDFAAD TNVVDVFIGY DATA SEQUENCE LRRKLEAGGG PRLLHTVRGV GFVLRMQ 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.614 174.600 0.023 0.000 1.055 7 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 7 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 8 P HA 0.297 nan 4.420 nan 0.000 0.268 8 P C -0.622 176.793 177.300 0.191 0.000 1.205 8 P CA -0.393 62.789 63.100 0.136 0.000 0.771 8 P CB 0.426 32.259 31.700 0.222 0.000 0.858 9 R N 2.310 122.886 120.500 0.127 0.000 2.229 9 R HA 0.427 4.767 4.340 -0.000 0.000 0.328 9 R C -1.316 175.035 176.300 0.084 0.000 1.009 9 R CA -0.534 55.627 56.100 0.102 0.000 0.864 9 R CB 0.464 30.800 30.300 0.061 0.000 1.085 9 R HN 0.239 nan 8.270 nan 0.000 0.453 10 V N 6.493 126.448 119.914 0.069 0.000 2.417 10 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 10 V C -0.508 175.581 176.094 -0.008 0.000 1.024 10 V CA -0.954 61.338 62.300 -0.014 0.000 0.861 10 V CB 1.471 33.203 31.823 -0.152 0.000 0.985 10 V HN 0.623 nan 8.190 nan 0.000 0.436 11 L N 7.173 128.391 121.223 -0.009 0.000 2.275 11 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 11 L C -0.424 176.441 176.870 -0.008 0.000 1.046 11 L CA 0.307 55.148 54.840 0.000 0.000 0.805 11 L CB 1.473 43.537 42.059 0.008 0.000 1.193 11 L HN 0.434 nan 8.230 nan 0.000 0.426 12 V N 5.769 125.683 119.914 -0.001 0.000 2.435 12 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 12 V C -0.425 175.679 176.094 0.018 0.000 1.030 12 V CA -0.645 61.658 62.300 0.005 0.000 0.881 12 V CB 1.715 33.542 31.823 0.007 0.000 0.983 12 V HN 0.558 nan 8.190 nan 0.000 0.445 13 V N 3.788 123.718 119.914 0.025 0.000 2.443 13 V HA 0.630 4.749 4.120 -0.000 0.000 0.293 13 V C -0.800 175.317 176.094 0.038 0.000 1.021 13 V CA -0.343 61.974 62.300 0.028 0.000 0.848 13 V CB 1.619 33.458 31.823 0.027 0.000 0.998 13 V HN 0.953 nan 8.190 nan 0.000 0.424 14 D N 2.916 123.336 120.400 0.034 0.000 2.937 14 D HA 0.165 4.805 4.640 -0.000 0.000 0.215 14 D C -0.240 176.076 176.300 0.026 0.000 1.274 14 D CA -0.241 53.781 54.000 0.037 0.000 0.869 14 D CB 2.812 43.638 40.800 0.044 0.000 1.675 14 D HN 0.664 nan 8.370 nan 0.000 0.538 15 D N 1.152 121.566 120.400 0.025 0.000 2.349 15 D HA -0.077 4.563 4.640 -0.000 0.000 0.215 15 D C 0.142 176.450 176.300 0.015 0.000 1.016 15 D CA -0.037 53.974 54.000 0.018 0.000 0.870 15 D CB 0.487 41.298 40.800 0.018 0.000 0.917 15 D HN 0.196 nan 8.370 nan 0.000 0.524 16 D N 1.432 121.841 120.400 0.015 0.000 2.347 16 D HA 0.019 4.659 4.640 -0.000 0.000 0.235 16 D C 1.397 177.701 176.300 0.007 0.000 1.149 16 D CA -0.103 53.902 54.000 0.009 0.000 0.850 16 D CB 1.598 42.402 40.800 0.006 0.000 1.061 16 D HN 0.006 nan 8.370 nan 0.000 0.487 17 S N 3.099 118.802 115.700 0.005 0.000 2.399 17 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 17 S C 1.215 175.816 174.600 0.002 0.000 1.022 17 S CA 0.794 58.997 58.200 0.005 0.000 0.983 17 S CB 0.032 63.235 63.200 0.005 0.000 0.803 17 S HN 0.417 nan 8.310 nan 0.000 0.480 18 D N 1.791 122.189 120.400 -0.003 0.000 2.092 18 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 18 D C 2.181 178.473 176.300 -0.012 0.000 0.994 18 D CA 1.325 55.320 54.000 -0.009 0.000 0.828 18 D CB -0.760 40.031 40.800 -0.015 0.000 0.963 18 D HN 0.331 nan 8.370 nan 0.000 0.450 19 V N 0.962 120.867 119.914 -0.015 0.000 2.295 19 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 19 V C 2.473 178.569 176.094 0.002 0.000 1.049 19 V CA 1.079 63.367 62.300 -0.020 0.000 1.024 19 V CB -0.483 31.329 31.823 -0.019 0.000 0.648 19 V HN 0.136 nan 8.190 nan 0.000 0.447 20 L N 0.949 122.179 121.223 0.011 0.000 2.012 20 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 20 L C 2.456 179.336 176.870 0.016 0.000 1.073 20 L CA 2.520 57.371 54.840 0.019 0.000 0.748 20 L CB -1.072 40.998 42.059 0.018 0.000 0.891 20 L HN 0.247 nan 8.230 nan 0.000 0.431 21 A N -2.014 120.812 122.820 0.010 0.000 1.930 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 21 A C 2.522 180.112 177.584 0.010 0.000 1.175 21 A CA 1.853 53.896 52.037 0.010 0.000 0.627 21 A CB -0.988 18.015 19.000 0.005 0.000 0.815 21 A HN 0.530 nan 8.150 nan 0.000 0.443 22 S N -0.485 115.217 115.700 0.003 0.000 2.355 22 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 22 S C 1.957 176.567 174.600 0.016 0.000 1.031 22 S CA 1.239 59.439 58.200 0.001 0.000 0.993 22 S CB -0.480 62.708 63.200 -0.021 0.000 0.859 22 S HN 0.494 nan 8.310 nan 0.000 0.453 23 L N 1.350 122.589 121.223 0.026 0.000 2.012 23 L HA -0.125 4.214 4.340 -0.000 0.000 0.210 23 L C 2.911 179.805 176.870 0.039 0.000 1.073 23 L CA 1.840 56.710 54.840 0.050 0.000 0.748 23 L CB -0.661 41.439 42.059 0.069 0.000 0.891 23 L HN 0.460 nan 8.230 nan 0.000 0.431 24 E N 0.477 120.696 120.200 0.032 0.000 2.051 24 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 24 E C 2.323 178.948 176.600 0.041 0.000 0.991 24 E CA 1.404 57.824 56.400 0.034 0.000 0.799 24 E CB 0.024 29.740 29.700 0.027 0.000 0.748 24 E HN 0.321 nan 8.360 nan 0.000 0.449 25 R N -0.341 120.179 120.500 0.033 0.000 2.080 25 R HA -0.137 4.202 4.340 -0.000 0.000 0.236 25 R C 2.442 178.769 176.300 0.045 0.000 1.137 25 R CA 1.783 57.902 56.100 0.033 0.000 0.943 25 R CB -0.655 29.658 30.300 0.022 0.000 0.846 25 R HN 0.229 nan 8.270 nan 0.000 0.431 26 G N 0.848 109.675 108.800 0.046 0.000 2.459 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 26 G C 1.463 176.419 174.900 0.093 0.000 1.183 26 G CA 0.881 46.016 45.100 0.058 0.000 0.776 26 G HN 0.252 nan 8.290 nan 0.000 0.552 27 L N -0.158 121.124 121.223 0.098 0.000 2.046 27 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 27 L C 2.911 179.940 176.870 0.265 0.000 1.077 27 L CA 1.348 56.293 54.840 0.174 0.000 0.747 27 L CB -0.374 41.706 42.059 0.034 0.000 0.896 27 L HN 0.213 nan 8.230 nan 0.000 0.432 28 R N 0.794 121.385 120.500 0.151 0.000 2.073 28 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 28 R C 2.253 178.599 176.300 0.077 0.000 1.134 28 R CA 1.428 57.596 56.100 0.114 0.000 0.952 28 R CB -0.277 30.065 30.300 0.070 0.000 0.850 28 R HN 0.273 nan 8.270 nan 0.000 0.433 29 L N 0.343 121.605 121.223 0.065 0.000 2.362 29 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 29 L C 1.745 178.634 176.870 0.031 0.000 1.134 29 L CA 0.828 55.691 54.840 0.037 0.000 0.807 29 L CB -0.044 42.033 42.059 0.030 0.000 0.927 29 L HN 0.216 nan 8.230 nan 0.000 0.447 30 S N -0.613 115.134 115.700 0.079 0.000 2.593 30 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 30 S C 1.361 175.891 174.600 -0.116 0.000 0.966 30 S CA 0.716 58.953 58.200 0.061 0.000 0.914 30 S CB 0.513 63.848 63.200 0.225 0.000 0.776 30 S HN 0.650 nan 8.310 nan 0.000 0.523 31 G N 0.703 109.427 108.800 -0.127 0.000 2.154 31 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.186 31 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.186 31 G C -0.141 174.516 174.900 -0.405 0.000 1.000 31 G CA -0.691 44.242 45.100 -0.279 0.000 0.664 31 G HN 0.371 nan 8.290 nan 0.000 0.513 32 F N 1.015 120.961 119.950 -0.007 0.000 2.399 32 F HA 0.596 5.122 4.527 -0.001 0.000 0.328 32 F C 0.773 176.573 175.800 0.000 0.000 1.084 32 F CA -0.913 57.085 58.000 -0.004 0.000 1.053 32 F CB 1.300 40.298 39.000 -0.003 0.000 1.209 32 F HN 0.073 nan 8.300 nan 0.000 0.502 33 E N 2.098 122.413 120.200 0.191 0.000 2.130 33 E HA 0.415 4.764 4.350 -0.000 0.000 0.284 33 E C -1.546 175.125 176.600 0.118 0.000 1.018 33 E CA -0.361 56.109 56.400 0.116 0.000 0.817 33 E CB 0.881 30.626 29.700 0.075 0.000 1.078 33 E HN 0.418 nan 8.360 nan 0.000 0.396 34 V N 3.765 123.733 119.914 0.090 0.000 2.398 34 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 34 V C 0.193 176.312 176.094 0.042 0.000 1.026 34 V CA -0.635 61.705 62.300 0.066 0.000 0.868 34 V CB 1.124 32.984 31.823 0.063 0.000 0.982 34 V HN 0.790 nan 8.190 nan 0.000 0.443 35 A N 3.888 126.727 122.820 0.032 0.000 2.306 35 A HA 0.925 5.245 4.320 -0.000 0.000 0.330 35 A C 0.243 177.839 177.584 0.019 0.000 1.146 35 A CA -0.302 51.749 52.037 0.024 0.000 0.827 35 A CB 1.320 20.333 19.000 0.022 0.000 1.178 35 A HN 0.932 nan 8.150 nan 0.000 0.490 36 T N -1.795 112.770 114.554 0.018 0.000 2.930 36 T HA 0.862 5.212 4.350 -0.000 0.000 0.290 36 T C -0.491 174.218 174.700 0.016 0.000 1.052 36 T CA -0.162 61.948 62.100 0.017 0.000 1.017 36 T CB 1.818 70.697 68.868 0.018 0.000 1.137 36 T HN 2.070 nan 8.240 nan 0.000 0.511 37 A N 0.786 123.616 122.820 0.016 0.000 2.547 37 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 37 A C 0.648 178.242 177.584 0.017 0.000 1.056 37 A CA -0.328 51.718 52.037 0.016 0.000 0.688 37 A CB 1.379 20.388 19.000 0.016 0.000 1.282 37 A HN 1.723 nan 8.150 nan 0.000 0.400 38 V N -1.476 118.447 119.914 0.015 0.000 3.590 38 V HA 0.395 4.515 4.120 -0.000 0.000 0.265 38 V C 0.159 176.262 176.094 0.016 0.000 1.239 38 V CA 1.538 63.847 62.300 0.015 0.000 1.117 38 V CB -1.016 30.814 31.823 0.012 0.000 0.818 38 V HN 1.014 nan 8.190 nan 0.000 0.451 39 D N -1.979 118.430 120.400 0.016 0.000 2.768 39 D HA 0.426 5.065 4.640 -0.000 0.000 0.327 39 D C 1.036 177.345 176.300 0.016 0.000 1.302 39 D CA 0.129 54.139 54.000 0.016 0.000 0.897 39 D CB 0.761 41.569 40.800 0.013 0.000 1.420 39 D HN -0.016 nan 8.370 nan 0.000 0.494 40 G N -0.672 108.137 108.800 0.015 0.000 2.421 40 G HA2 0.099 4.058 3.960 -0.000 0.000 0.217 40 G HA3 0.099 4.058 3.960 -0.000 0.000 0.217 40 G C 1.312 176.219 174.900 0.012 0.000 1.143 40 G CA 1.030 46.139 45.100 0.015 0.000 0.784 40 G HN 0.682 nan 8.290 nan 0.000 0.541 41 A N 0.923 123.749 122.820 0.011 0.000 1.855 41 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 41 A C 2.108 179.698 177.584 0.009 0.000 1.191 41 A CA 1.972 54.014 52.037 0.009 0.000 0.613 41 A CB -0.511 18.494 19.000 0.008 0.000 0.829 41 A HN 0.422 nan 8.150 nan 0.000 0.442 42 E N -0.236 119.970 120.200 0.010 0.000 2.110 42 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 42 E C 2.114 178.721 176.600 0.012 0.000 0.988 42 E CA 1.051 57.457 56.400 0.011 0.000 0.804 42 E CB -0.262 29.445 29.700 0.011 0.000 0.745 42 E HN 0.550 nan 8.360 nan 0.000 0.458 43 A N 0.966 123.794 122.820 0.013 0.000 1.865 43 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 43 A C 2.194 179.786 177.584 0.013 0.000 1.191 43 A CA 1.393 53.438 52.037 0.014 0.000 0.623 43 A CB -0.803 18.207 19.000 0.016 0.000 0.826 43 A HN 0.320 nan 8.150 nan 0.000 0.444 44 L N -1.217 120.013 121.223 0.011 0.000 2.042 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 44 L C 2.849 179.725 176.870 0.009 0.000 1.076 44 L CA 1.922 56.768 54.840 0.010 0.000 0.749 44 L CB -0.498 41.565 42.059 0.008 0.000 0.893 44 L HN 0.510 nan 8.230 nan 0.000 0.432 45 R N -0.387 120.118 120.500 0.009 0.000 2.070 45 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 45 R C 2.594 178.900 176.300 0.009 0.000 1.137 45 R CA 1.826 57.931 56.100 0.008 0.000 0.945 45 R CB -0.320 29.985 30.300 0.008 0.000 0.845 45 R HN 0.131 nan 8.270 nan 0.000 0.430 46 S N -0.228 115.478 115.700 0.010 0.000 2.374 46 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 46 S C 1.940 176.547 174.600 0.012 0.000 1.037 46 S CA 1.425 59.632 58.200 0.011 0.000 1.024 46 S CB -0.317 62.890 63.200 0.013 0.000 0.861 46 S HN 0.565 nan 8.310 nan 0.000 0.456 47 A N 0.186 123.013 122.820 0.011 0.000 1.902 47 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 47 A C 2.349 179.939 177.584 0.010 0.000 1.181 47 A CA 2.256 54.300 52.037 0.011 0.000 0.623 47 A CB -1.341 17.666 19.000 0.011 0.000 0.818 47 A HN 0.597 nan 8.150 nan 0.000 0.443 48 T N -0.202 114.357 114.554 0.009 0.000 2.770 48 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 48 T C 1.717 176.421 174.700 0.007 0.000 1.039 48 T CA 1.485 63.590 62.100 0.007 0.000 1.142 48 T CB -0.196 68.676 68.868 0.006 0.000 0.868 48 T HN 0.646 nan 8.240 nan 0.000 0.435 49 E N 0.998 121.203 120.200 0.008 0.000 2.285 49 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 49 E C 1.258 177.864 176.600 0.009 0.000 0.997 49 E CA 0.571 56.975 56.400 0.008 0.000 0.845 49 E CB 0.134 29.839 29.700 0.008 0.000 0.782 49 E HN 0.320 nan 8.360 nan 0.000 0.491 50 N N 0.141 118.848 118.700 0.011 0.000 2.143 50 N HA 0.109 4.848 4.740 -0.000 0.000 0.222 50 N C -0.764 174.756 175.510 0.015 0.000 1.264 50 N CA -0.005 53.053 53.050 0.013 0.000 0.897 50 N CB 0.744 39.240 38.487 0.015 0.000 1.092 50 N HN -0.086 nan 8.380 nan 0.000 0.516 51 R N 1.090 121.598 120.500 0.014 0.000 2.788 51 R HA -0.137 4.203 4.340 -0.000 0.000 0.258 51 R C -2.493 173.819 176.300 0.019 0.000 0.895 51 R CA 0.156 56.264 56.100 0.014 0.000 0.702 51 R CB -1.242 29.065 30.300 0.012 0.000 1.661 51 R HN 0.259 nan 8.270 nan 0.000 0.520 52 P HA 0.077 nan 4.420 nan 0.000 0.276 52 P C -0.133 177.183 177.300 0.026 0.000 1.244 52 P CA -0.360 62.755 63.100 0.024 0.000 0.801 52 P CB 0.729 32.440 31.700 0.019 0.000 1.006 53 D N -0.191 120.231 120.400 0.036 0.000 2.277 53 D HA 0.124 4.764 4.640 -0.000 0.000 0.208 53 D C 0.653 176.972 176.300 0.030 0.000 0.962 53 D CA 1.115 55.138 54.000 0.039 0.000 0.865 53 D CB 0.359 41.195 40.800 0.059 0.000 0.939 53 D HN 0.476 nan 8.370 nan 0.000 0.510 54 A N 0.043 122.874 122.820 0.018 0.000 2.606 54 A HA 0.647 4.967 4.320 -0.000 0.000 0.293 54 A C -1.451 176.125 177.584 -0.012 0.000 1.082 54 A CA -0.637 51.400 52.037 0.000 0.000 0.685 54 A CB 1.369 20.357 19.000 -0.019 0.000 1.284 54 A HN 0.001 nan 8.150 nan 0.000 0.408 55 I N 1.231 121.797 120.570 -0.007 0.000 2.466 55 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 55 I C -0.902 175.210 176.117 -0.008 0.000 1.026 55 I CA -1.011 60.286 61.300 -0.004 0.000 1.078 55 I CB 2.037 40.045 38.000 0.013 0.000 1.249 55 I HN 0.300 nan 8.210 nan 0.000 0.429 56 V N 6.944 126.845 119.914 -0.021 0.000 2.350 56 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 56 V C -0.395 175.710 176.094 0.018 0.000 1.028 56 V CA -0.497 61.795 62.300 -0.014 0.000 0.860 56 V CB 1.555 33.352 31.823 -0.043 0.000 0.990 56 V HN 0.401 nan 8.190 nan 0.000 0.453 57 L N 4.893 126.138 121.223 0.037 0.000 2.377 57 L HA 0.605 4.945 4.340 -0.000 0.000 0.270 57 L C -0.334 176.575 176.870 0.064 0.000 0.991 57 L CA -0.176 54.693 54.840 0.048 0.000 0.851 57 L CB 1.434 43.521 42.059 0.047 0.000 1.218 57 L HN 0.675 nan 8.230 nan 0.000 0.420 58 D N 3.022 123.462 120.400 0.066 0.000 2.368 58 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 58 D C 1.019 177.357 176.300 0.063 0.000 1.169 58 D CA 0.038 54.083 54.000 0.076 0.000 0.906 58 D CB 0.917 41.757 40.800 0.067 0.000 1.187 58 D HN 0.420 nan 8.370 nan 0.000 0.435 59 I N 1.287 121.896 120.570 0.065 0.000 2.681 59 I HA -0.015 4.154 4.170 -0.000 0.000 0.247 59 I C 0.881 177.021 176.117 0.039 0.000 1.091 59 I CA 0.496 61.827 61.300 0.051 0.000 1.442 59 I CB -1.342 36.690 38.000 0.054 0.000 1.219 59 I HN 0.450 nan 8.210 nan 0.000 0.451 60 N N 2.656 121.380 118.700 0.040 0.000 2.415 60 N HA 0.225 4.964 4.740 -0.000 0.000 0.250 60 N C -0.919 174.607 175.510 0.028 0.000 1.127 60 N CA 0.398 53.466 53.050 0.030 0.000 0.945 60 N CB 0.082 38.587 38.487 0.030 0.000 1.196 60 N HN 0.118 nan 8.380 nan 0.000 0.499 61 M N 3.088 122.701 119.600 0.023 0.000 2.531 61 M HA 0.453 4.933 4.480 -0.000 0.000 0.286 61 M C -2.359 173.950 176.300 0.015 0.000 1.232 61 M CA -1.701 53.611 55.300 0.020 0.000 0.877 61 M CB 2.738 35.351 32.600 0.022 0.000 1.726 61 M HN 0.254 nan 8.290 nan 0.000 0.463 62 P HA 0.406 nan 4.420 nan 0.000 0.277 62 P C 0.403 177.708 177.300 0.010 0.000 1.271 62 P CA -0.232 62.875 63.100 0.010 0.000 0.795 62 P CB 1.106 32.811 31.700 0.009 0.000 1.101 63 V N -3.005 116.913 119.914 0.008 0.000 0.550 63 V HA -0.309 3.810 4.120 -0.000 0.000 0.092 63 V C 0.445 176.543 176.094 0.007 0.000 2.065 63 V CA 2.209 64.513 62.300 0.007 0.000 3.496 63 V CB -2.080 29.748 31.823 0.008 0.000 0.788 63 V HN 0.657 nan 8.190 nan 0.000 0.820 64 L N 1.757 122.986 121.223 0.009 0.000 2.516 64 L HA 0.703 5.043 4.340 -0.000 0.000 0.267 64 L C -0.617 176.260 176.870 0.012 0.000 0.957 64 L CA -0.054 54.791 54.840 0.009 0.000 0.860 64 L CB 1.678 43.742 42.059 0.008 0.000 1.265 64 L HN 0.597 nan 8.230 nan 0.000 0.403 65 D N 2.917 123.324 120.400 0.012 0.000 2.377 65 D HA 0.243 4.882 4.640 -0.000 0.000 0.245 65 D C 1.105 177.416 176.300 0.018 0.000 1.196 65 D CA 0.262 54.271 54.000 0.015 0.000 0.962 65 D CB 1.276 42.084 40.800 0.014 0.000 1.127 65 D HN 0.587 nan 8.370 nan 0.000 0.471 66 G N -0.287 108.527 108.800 0.025 0.000 2.442 66 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 66 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 66 G C 1.586 176.501 174.900 0.026 0.000 1.141 66 G CA 0.985 46.104 45.100 0.030 0.000 0.763 66 G HN 0.379 nan 8.290 nan 0.000 0.554 67 V N 0.998 120.923 119.914 0.018 0.000 2.358 67 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 67 V C 3.106 179.204 176.094 0.006 0.000 1.047 67 V CA 2.212 64.518 62.300 0.009 0.000 1.035 67 V CB -0.489 31.334 31.823 -0.001 0.000 0.658 67 V HN 0.363 nan 8.190 nan 0.000 0.452 68 S N -0.211 115.493 115.700 0.006 0.000 2.368 68 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 68 S C 2.032 176.636 174.600 0.007 0.000 1.030 68 S CA 1.402 59.604 58.200 0.004 0.000 0.999 68 S CB -0.191 63.011 63.200 0.004 0.000 0.844 68 S HN 0.373 nan 8.310 nan 0.000 0.459 69 V N 1.550 121.472 119.914 0.012 0.000 2.255 69 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 69 V C 2.336 178.440 176.094 0.016 0.000 1.051 69 V CA 1.593 63.902 62.300 0.015 0.000 1.018 69 V CB -0.779 31.056 31.823 0.019 0.000 0.641 69 V HN 0.340 nan 8.190 nan 0.000 0.445 70 V N -0.210 119.716 119.914 0.020 0.000 2.343 70 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 70 V C 2.567 178.670 176.094 0.014 0.000 1.051 70 V CA 2.644 64.958 62.300 0.024 0.000 1.036 70 V CB -1.011 30.831 31.823 0.033 0.000 0.654 70 V HN 0.633 nan 8.190 nan 0.000 0.451 71 T N 0.347 114.905 114.554 0.006 0.000 2.684 71 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 71 T C 2.050 176.750 174.700 -0.001 0.000 1.036 71 T CA 1.729 63.828 62.100 -0.002 0.000 1.148 71 T CB -0.433 68.430 68.868 -0.007 0.000 0.863 71 T HN 0.583 nan 8.240 nan 0.000 0.436 72 A N 1.105 123.926 122.820 0.002 0.000 1.873 72 A HA 0.047 4.366 4.320 -0.000 0.000 0.215 72 A C 2.336 179.922 177.584 0.002 0.000 1.186 72 A CA 1.107 53.144 52.037 0.001 0.000 0.616 72 A CB -0.862 18.140 19.000 0.003 0.000 0.823 72 A HN 0.454 nan 8.150 nan 0.000 0.442 73 L N -0.930 120.297 121.223 0.006 0.000 2.012 73 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 73 L C 2.866 179.738 176.870 0.004 0.000 1.073 73 L CA 1.312 56.156 54.840 0.007 0.000 0.748 73 L CB -0.487 41.580 42.059 0.013 0.000 0.891 73 L HN 0.275 nan 8.230 nan 0.000 0.431 74 R N 0.052 120.555 120.500 0.006 0.000 2.092 74 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 74 R C 2.248 178.545 176.300 -0.005 0.000 1.119 74 R CA 1.313 57.414 56.100 0.002 0.000 0.970 74 R CB -1.150 29.154 30.300 0.006 0.000 0.864 74 R HN 0.350 nan 8.270 nan 0.000 0.440 75 A N 0.801 123.617 122.820 -0.006 0.000 1.933 75 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 75 A C 1.928 179.507 177.584 -0.009 0.000 1.175 75 A CA 1.220 53.252 52.037 -0.009 0.000 0.628 75 A CB -0.351 18.644 19.000 -0.008 0.000 0.814 75 A HN 0.211 nan 8.150 nan 0.000 0.444 76 M N -0.015 119.582 119.600 -0.006 0.000 2.581 76 M HA 0.052 4.531 4.480 -0.000 0.000 0.224 76 M C -0.503 175.792 176.300 -0.009 0.000 1.171 76 M CA 0.152 55.448 55.300 -0.007 0.000 0.993 76 M CB -0.070 32.528 32.600 -0.004 0.000 1.685 76 M HN 0.297 nan 8.290 nan 0.000 0.479 77 D N 0.373 120.767 120.400 -0.011 0.000 2.837 77 D HA -0.173 4.467 4.640 -0.000 0.000 0.230 77 D C -0.298 175.995 176.300 -0.012 0.000 1.152 77 D CA 0.727 54.718 54.000 -0.015 0.000 0.736 77 D CB -1.649 39.139 40.800 -0.020 0.000 1.084 77 D HN 0.397 nan 8.370 nan 0.000 0.429 78 N N 1.335 120.031 118.700 -0.006 0.000 2.439 78 N HA 0.078 4.818 4.740 -0.000 0.000 0.249 78 N C -0.079 175.431 175.510 0.000 0.000 1.003 78 N CA -0.150 52.898 53.050 -0.002 0.000 0.942 78 N CB 0.726 39.214 38.487 0.002 0.000 1.115 78 N HN -0.120 nan 8.380 nan 0.000 0.505 79 D N 2.116 122.514 120.400 -0.003 0.000 2.370 79 D HA -0.006 4.634 4.640 -0.000 0.000 0.230 79 D C 0.384 176.687 176.300 0.005 0.000 1.143 79 D CA -0.047 53.952 54.000 -0.002 0.000 0.834 79 D CB 0.372 41.165 40.800 -0.011 0.000 0.944 79 D HN 0.250 nan 8.370 nan 0.000 0.504 80 V N 2.145 122.064 119.914 0.009 0.000 2.720 80 V HA -0.006 4.114 4.120 -0.000 0.000 0.307 80 V C -2.227 173.878 176.094 0.019 0.000 1.071 80 V CA -0.980 61.328 62.300 0.014 0.000 1.199 80 V CB 0.810 32.642 31.823 0.015 0.000 0.900 80 V HN -0.041 nan 8.190 nan 0.000 0.494 81 P HA 0.130 nan 4.420 nan 0.000 0.263 81 P C -1.194 176.128 177.300 0.036 0.000 1.195 81 P CA 0.356 63.473 63.100 0.028 0.000 0.762 81 P CB 0.450 32.167 31.700 0.028 0.000 0.799 82 V N 4.656 124.604 119.914 0.057 0.000 2.525 82 V HA 0.229 4.349 4.120 -0.000 0.000 0.299 82 V C -0.278 175.874 176.094 0.097 0.000 1.034 82 V CA -0.495 61.844 62.300 0.065 0.000 0.863 82 V CB 2.039 33.904 31.823 0.069 0.000 0.999 82 V HN 0.616 nan 8.190 nan 0.000 0.423 83 C N 6.378 125.722 119.300 0.074 0.000 2.255 83 C HA 0.735 5.195 4.460 -0.000 0.000 0.326 83 C C 0.194 175.232 174.990 0.081 0.000 1.258 83 C CA -0.214 58.858 59.018 0.090 0.000 1.676 83 C CB 0.387 28.143 27.740 0.028 0.000 2.314 83 C HN 0.739 nan 8.230 nan 0.000 0.509 84 V N 7.448 127.444 119.914 0.136 0.000 2.644 84 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 84 V C 0.020 176.195 176.094 0.135 0.000 1.053 84 V CA -0.282 62.095 62.300 0.128 0.000 0.987 84 V CB 1.757 33.667 31.823 0.146 0.000 1.006 84 V HN 0.735 nan 8.190 nan 0.000 0.472 85 L N 4.860 126.156 121.223 0.121 0.000 2.277 85 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 85 L C -0.078 176.891 176.870 0.165 0.000 1.028 85 L CA 0.176 55.108 54.840 0.153 0.000 0.835 85 L CB 1.312 43.488 42.059 0.195 0.000 1.215 85 L HN 0.600 nan 8.230 nan 0.000 0.425 86 S N 1.216 117.035 115.700 0.199 0.000 2.547 86 S HA 0.579 5.049 4.470 -0.000 0.000 0.281 86 S C 0.994 175.700 174.600 0.176 0.000 1.118 86 S CA 0.156 58.455 58.200 0.165 0.000 0.947 86 S CB 1.920 65.206 63.200 0.142 0.000 1.053 86 S HN 0.709 nan 8.310 nan 0.000 0.482 87 A N 2.860 125.760 122.820 0.133 0.000 2.039 87 A HA 0.087 4.407 4.320 -0.000 0.000 0.228 87 A C 1.370 179.018 177.584 0.106 0.000 1.379 87 A CA 3.454 55.556 52.037 0.108 0.000 0.704 87 A CB -1.865 17.177 19.000 0.071 0.000 0.831 87 A HN 2.423 nan 8.150 nan 0.000 0.514 92 D N -0.082 120.320 120.400 0.003 0.000 2.078 92 D HA -0.186 4.454 4.640 -0.000 0.000 0.169 92 D C 0.715 177.016 176.300 0.001 0.000 1.364 92 D CA 1.702 55.702 54.000 0.000 0.000 1.286 92 D CB -0.439 40.358 40.800 -0.006 0.000 1.274 92 D HN 1.092 nan 8.370 nan 0.000 0.522 93 D N -0.531 119.870 120.400 0.002 0.000 2.946 93 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 93 D C 0.392 176.681 176.300 -0.017 0.000 1.068 93 D CA 1.331 55.331 54.000 -0.001 0.000 1.011 93 D CB -1.204 39.597 40.800 0.003 0.000 1.105 93 D HN 0.500 nan 8.370 nan 0.000 0.425 94 R N 0.114 120.605 120.500 -0.015 0.000 2.643 94 R HA 0.373 4.713 4.340 -0.000 0.000 0.270 94 R C 0.135 176.402 176.300 -0.055 0.000 1.061 94 R CA 0.030 56.117 56.100 -0.022 0.000 1.107 94 R CB 1.055 31.343 30.300 -0.020 0.000 0.999 94 R HN -0.134 nan 8.270 nan 0.000 0.460 95 V N 3.077 122.940 119.914 -0.085 0.000 2.289 95 V HA 0.141 4.261 4.120 -0.000 0.000 0.272 95 V C 0.854 176.895 176.094 -0.088 0.000 1.026 95 V CA -0.231 61.983 62.300 -0.142 0.000 0.807 95 V CB 0.951 32.541 31.823 -0.389 0.000 1.044 95 V HN 1.004 nan 8.190 nan 0.000 0.443 96 A N 3.606 126.390 122.820 -0.059 0.000 1.972 96 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 96 A C 2.245 179.797 177.584 -0.053 0.000 1.169 96 A CA 2.005 54.005 52.037 -0.061 0.000 0.635 96 A CB -0.542 18.433 19.000 -0.042 0.000 0.810 96 A HN 0.894 nan 8.150 nan 0.000 0.446 97 G N 0.038 108.826 108.800 -0.020 0.000 2.440 97 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.218 97 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.218 97 G C 1.540 176.460 174.900 0.032 0.000 1.154 97 G CA 1.060 46.168 45.100 0.014 0.000 0.767 97 G HN 0.444 nan 8.290 nan 0.000 0.552 98 L N 0.112 121.355 121.223 0.033 0.000 1.989 98 L HA -0.134 4.205 4.340 -0.000 0.000 0.211 98 L C 2.925 179.760 176.870 -0.058 0.000 1.071 98 L CA 1.709 56.604 54.840 0.091 0.000 0.749 98 L CB -0.592 41.515 42.059 0.079 0.000 0.890 98 L HN 0.307 nan 8.230 nan 0.000 0.431 99 E N 0.074 120.128 120.200 -0.244 0.000 2.160 99 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 99 E C 2.170 178.638 176.600 -0.219 0.000 0.991 99 E CA 1.126 57.252 56.400 -0.455 0.000 0.810 99 E CB -0.177 29.251 29.700 -0.452 0.000 0.742 99 E HN 0.516 nan 8.360 nan 0.000 0.466 100 A N 0.092 122.846 122.820 -0.109 0.000 2.119 100 A HA 0.134 4.453 4.320 -0.000 0.000 0.217 100 A C 1.763 179.341 177.584 -0.010 0.000 1.153 100 A CA 1.181 53.186 52.037 -0.053 0.000 0.692 100 A CB -0.019 18.964 19.000 -0.029 0.000 0.799 100 A HN 0.370 nan 8.150 nan 0.000 0.458 101 G N -2.819 105.997 108.800 0.026 0.000 2.200 101 G HA2 0.288 4.248 3.960 -0.000 0.000 0.145 101 G HA3 0.288 4.248 3.960 -0.000 0.000 0.145 101 G C 0.262 175.242 174.900 0.132 0.000 1.021 101 G CA 0.037 45.186 45.100 0.082 0.000 0.720 101 G HN 1.267 nan 8.290 nan 0.000 0.494 102 A N 0.035 122.950 122.820 0.158 0.000 2.366 102 A HA 0.601 4.921 4.320 -0.000 0.000 0.249 102 A C 1.027 178.798 177.584 0.313 0.000 1.084 102 A CA 0.646 52.800 52.037 0.194 0.000 0.794 102 A CB 0.431 19.541 19.000 0.183 0.000 1.034 102 A HN 0.119 nan 8.150 nan 0.000 0.491 103 D N -0.798 119.754 120.400 0.253 0.000 2.355 103 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 103 D C -0.278 176.261 176.300 0.398 0.000 1.010 103 D CA 0.850 54.979 54.000 0.216 0.000 0.875 103 D CB 0.492 41.337 40.800 0.074 0.000 0.966 103 D HN 0.600 nan 8.370 nan 0.000 0.512 104 D N -1.283 119.378 120.400 0.434 0.000 2.713 104 D HA 0.196 4.836 4.640 -0.000 0.000 0.306 104 D C -1.617 174.960 176.300 0.461 0.000 1.299 104 D CA -0.679 53.626 54.000 0.509 0.000 0.823 104 D CB 1.172 42.231 40.800 0.432 0.000 1.353 104 D HN -0.016 nan 8.370 nan 0.000 0.447 105 Y N -0.790 119.606 120.300 0.160 0.000 2.609 105 Y HA 0.735 5.285 4.550 -0.000 0.000 0.336 105 Y C -2.008 173.905 175.900 0.022 0.000 1.129 105 Y CA -1.086 57.068 58.100 0.090 0.000 1.040 105 Y CB 1.366 39.891 38.460 0.110 0.000 1.310 105 Y HN 0.378 nan 8.280 nan 0.000 0.460 106 L N 2.923 124.104 121.223 -0.069 0.000 2.401 106 L HA 0.685 5.024 4.340 -0.000 0.000 0.266 106 L C -1.350 175.523 176.870 0.005 0.000 0.991 106 L CA -1.410 53.280 54.840 -0.250 0.000 0.818 106 L CB 2.487 44.257 42.059 -0.482 0.000 1.321 106 L HN 0.688 nan 8.230 nan 0.000 0.413 107 V N 3.257 123.200 119.914 0.048 0.000 2.370 107 V HA 0.272 4.391 4.120 -0.000 0.000 0.279 107 V C 0.022 176.285 176.094 0.282 0.000 1.029 107 V CA -0.858 61.557 62.300 0.191 0.000 0.870 107 V CB 1.383 33.305 31.823 0.166 0.000 0.984 107 V HN 0.651 nan 8.190 nan 0.000 0.451 108 K N 6.152 126.734 120.400 0.304 0.000 2.382 108 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 108 K C -2.124 174.533 176.600 0.095 0.000 1.009 108 K CA -0.933 55.481 56.287 0.211 0.000 0.970 108 K CB 0.319 32.886 32.500 0.113 0.000 0.934 108 K HN 0.509 nan 8.250 nan 0.000 0.479 109 P HA 0.241 nan 4.420 nan 0.000 0.282 109 P C -1.128 176.176 177.300 0.007 0.000 1.249 109 P CA -0.455 62.591 63.100 -0.091 0.000 0.806 109 P CB 0.485 32.126 31.700 -0.098 0.000 0.984 110 F N -0.429 119.519 119.950 -0.003 0.000 2.613 110 F HA 0.608 5.135 4.527 -0.001 0.000 0.314 110 F C -0.763 175.028 175.800 -0.015 0.000 1.075 110 F CA -1.687 56.306 58.000 -0.012 0.000 0.945 110 F CB 0.596 39.585 39.000 -0.019 0.000 1.310 110 F HN 0.152 nan 8.300 nan 0.000 0.467 111 V N 3.079 123.123 119.914 0.217 0.000 2.834 111 V HA 0.118 4.238 4.120 -0.000 0.000 0.301 111 V C 0.841 177.094 176.094 0.265 0.000 1.066 111 V CA -0.197 62.187 62.300 0.139 0.000 1.052 111 V CB 1.542 33.406 31.823 0.069 0.000 1.021 111 V HN 0.966 nan 8.190 nan 0.000 0.480 112 L N 5.734 127.051 121.223 0.157 0.000 2.093 112 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 112 L C 2.330 179.242 176.870 0.068 0.000 1.085 112 L CA 2.549 57.485 54.840 0.161 0.000 0.755 112 L CB -0.898 41.215 42.059 0.089 0.000 0.904 112 L HN 0.837 nan 8.230 nan 0.000 0.435 113 A N -0.552 122.283 122.820 0.025 0.000 1.986 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 113 A C 2.120 179.631 177.584 -0.121 0.000 1.171 113 A CA 2.116 54.124 52.037 -0.049 0.000 0.640 113 A CB -0.628 18.343 19.000 -0.048 0.000 0.811 113 A HN 0.666 nan 8.150 nan 0.000 0.451 114 E N -0.997 119.163 120.200 -0.066 0.000 2.106 114 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 114 E C 1.919 178.389 176.600 -0.218 0.000 0.984 114 E CA 1.067 57.393 56.400 -0.124 0.000 0.806 114 E CB -0.230 29.442 29.700 -0.048 0.000 0.750 114 E HN 0.524 nan 8.360 nan 0.000 0.458 115 L N 0.719 121.814 121.223 -0.213 0.000 2.072 115 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 115 L C 2.177 178.915 176.870 -0.220 0.000 1.079 115 L CA 1.250 55.921 54.840 -0.281 0.000 0.752 115 L CB -0.187 41.732 42.059 -0.233 0.000 0.906 115 L HN -0.067 nan 8.230 nan 0.000 0.436 116 V N 0.066 119.884 119.914 -0.160 0.000 2.343 116 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 116 V C 2.793 178.778 176.094 -0.182 0.000 1.051 116 V CA 1.562 63.796 62.300 -0.111 0.000 1.036 116 V CB -1.266 30.558 31.823 0.000 0.000 0.654 116 V HN 0.591 nan 8.190 nan 0.000 0.451 117 A N -0.093 122.503 122.820 -0.374 0.000 1.902 117 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 117 A C 2.374 179.682 177.584 -0.459 0.000 1.181 117 A CA 1.942 53.545 52.037 -0.723 0.000 0.623 117 A CB -0.502 17.582 19.000 -1.527 0.000 0.818 117 A HN 0.502 nan 8.150 nan 0.000 0.443 118 R N -0.897 119.421 120.500 -0.303 0.000 2.115 118 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 118 R C 1.968 178.228 176.300 -0.067 0.000 1.111 118 R CA 1.280 57.293 56.100 -0.145 0.000 0.976 118 R CB -0.342 29.896 30.300 -0.103 0.000 0.870 118 R HN 0.407 nan 8.270 nan 0.000 0.445 119 V N 1.097 120.934 119.914 -0.129 0.000 2.453 119 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 119 V C 1.989 178.077 176.094 -0.009 0.000 1.048 119 V CA 1.559 63.781 62.300 -0.130 0.000 1.049 119 V CB -0.292 31.311 31.823 -0.367 0.000 0.672 119 V HN 0.253 nan 8.190 nan 0.000 0.457 120 K N 0.353 120.777 120.400 0.039 0.000 2.097 120 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 120 K C 2.295 178.958 176.600 0.104 0.000 1.049 120 K CA 1.465 57.824 56.287 0.120 0.000 0.933 120 K CB -0.378 32.174 32.500 0.087 0.000 0.717 120 K HN 0.479 nan 8.250 nan 0.000 0.442 121 A N 1.498 124.378 122.820 0.099 0.000 1.877 121 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 121 A C 2.112 179.803 177.584 0.178 0.000 1.186 121 A CA 1.199 53.352 52.037 0.194 0.000 0.620 121 A CB -0.725 18.440 19.000 0.275 0.000 0.822 121 A HN 0.160 nan 8.150 nan 0.000 0.443 122 L N -0.709 120.601 121.223 0.144 0.000 2.021 122 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 122 L C 2.637 179.553 176.870 0.077 0.000 1.074 122 L CA 1.663 56.562 54.840 0.100 0.000 0.760 122 L CB -0.637 41.462 42.059 0.066 0.000 0.889 122 L HN 0.405 nan 8.230 nan 0.000 0.433 123 L N -1.234 120.040 121.223 0.086 0.000 2.072 123 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 123 L C 2.778 179.694 176.870 0.075 0.000 1.079 123 L CA 0.903 55.794 54.840 0.085 0.000 0.752 123 L CB -0.464 41.668 42.059 0.122 0.000 0.906 123 L HN 0.180 nan 8.230 nan 0.000 0.436 124 R N -0.120 120.433 120.500 0.088 0.000 2.094 124 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 124 R C 2.605 178.943 176.300 0.064 0.000 1.137 124 R CA 1.548 57.697 56.100 0.081 0.000 0.943 124 R CB -0.031 30.333 30.300 0.107 0.000 0.850 124 R HN 0.167 nan 8.270 nan 0.000 0.433 125 R N 0.082 120.621 120.500 0.064 0.000 2.070 125 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 125 R C 2.253 178.561 176.300 0.014 0.000 1.137 125 R CA 1.346 57.462 56.100 0.027 0.000 0.945 125 R CB -0.863 29.434 30.300 -0.005 0.000 0.845 125 R HN 0.303 nan 8.270 nan 0.000 0.430 126 R N -0.012 120.499 120.500 0.020 0.000 2.127 126 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 126 R C 2.062 178.374 176.300 0.020 0.000 1.134 126 R CA 1.597 57.706 56.100 0.016 0.000 0.975 126 R CB -0.450 29.863 30.300 0.022 0.000 0.865 126 R HN 0.357 nan 8.270 nan 0.000 0.447 127 G N -0.401 108.416 108.800 0.029 0.000 2.534 127 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 127 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 127 G C 0.409 175.323 174.900 0.023 0.000 1.128 127 G CA -0.016 45.100 45.100 0.028 0.000 0.784 127 G HN 0.237 nan 8.290 nan 0.000 0.542 128 S N 0.500 116.213 115.700 0.022 0.000 2.525 128 S HA 0.252 4.722 4.470 -0.000 0.000 0.285 128 S C 1.576 176.185 174.600 0.015 0.000 1.283 128 S CA 0.618 58.830 58.200 0.020 0.000 1.072 128 S CB 0.603 63.815 63.200 0.019 0.000 0.867 128 S HN 0.427 nan 8.310 nan 0.000 0.492 129 T N 2.237 116.801 114.554 0.015 0.000 3.085 129 T HA 0.461 4.810 4.350 -0.000 0.000 0.264 129 T C 0.458 175.165 174.700 0.012 0.000 1.019 129 T CA 0.093 62.200 62.100 0.012 0.000 0.910 129 T CB 0.020 68.894 68.868 0.010 0.000 1.059 129 T HN 0.717 nan 8.240 nan 0.000 0.542 130 A N 2.760 125.589 122.820 0.015 0.000 2.537 130 A HA 0.467 4.786 4.320 -0.000 0.000 0.260 130 A C 0.824 178.416 177.584 0.013 0.000 1.082 130 A CA 0.004 52.050 52.037 0.015 0.000 0.765 130 A CB -0.522 18.490 19.000 0.020 0.000 1.019 130 A HN 0.665 nan 8.150 nan 0.000 0.507 131 T N 1.041 115.601 114.554 0.010 0.000 2.779 131 T HA 0.546 4.895 4.350 -0.000 0.000 0.280 131 T C 0.165 174.868 174.700 0.006 0.000 0.987 131 T CA -0.245 61.860 62.100 0.009 0.000 0.966 131 T CB 1.300 70.172 68.868 0.007 0.000 0.933 131 T HN 0.744 nan 8.240 nan 0.000 0.442 132 S N 1.905 117.608 115.700 0.006 0.000 2.579 132 S HA 0.228 4.698 4.470 -0.000 0.000 0.275 132 S C 1.480 176.078 174.600 -0.003 0.000 1.345 132 S CA -0.103 58.095 58.200 -0.004 0.000 1.031 132 S CB 0.372 63.570 63.200 -0.003 0.000 0.892 132 S HN 1.016 nan 8.310 nan 0.000 0.529 133 S N 2.502 118.196 115.700 -0.010 0.000 2.575 133 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 133 S C 0.404 175.000 174.600 -0.007 0.000 0.966 133 S CA -0.431 57.764 58.200 -0.007 0.000 0.911 133 S CB -0.144 63.050 63.200 -0.008 0.000 0.780 133 S HN 0.485 nan 8.310 nan 0.000 0.514 134 S N 2.159 117.853 115.700 -0.009 0.000 2.565 134 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 134 S C 0.538 175.143 174.600 0.009 0.000 1.326 134 S CA -0.560 57.636 58.200 -0.006 0.000 1.045 134 S CB 1.202 64.393 63.200 -0.014 0.000 0.918 134 S HN 0.583 nan 8.310 nan 0.000 0.505 135 E N 1.363 121.569 120.200 0.011 0.000 3.515 135 E HA 0.177 4.527 4.350 -0.000 0.000 0.347 135 E C -0.306 176.311 176.600 0.029 0.000 0.651 135 E CA -0.263 56.148 56.400 0.018 0.000 1.581 135 E CB -0.097 29.610 29.700 0.011 0.000 2.413 135 E HN 0.434 nan 8.360 nan 0.000 0.520 136 T N 1.844 116.413 114.554 0.024 0.000 2.744 136 T HA 0.435 4.785 4.350 -0.000 0.000 0.291 136 T C -0.142 174.571 174.700 0.022 0.000 0.957 136 T CA -0.266 61.852 62.100 0.031 0.000 1.002 136 T CB 0.276 69.161 68.868 0.029 0.000 0.919 136 T HN 0.106 nan 8.240 nan 0.000 0.468 137 I N 3.104 123.687 120.570 0.023 0.000 2.331 137 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 137 I C 0.556 176.681 176.117 0.013 0.000 0.998 137 I CA -0.430 60.877 61.300 0.010 0.000 1.267 137 I CB 1.370 39.369 38.000 -0.002 0.000 1.386 137 I HN 0.470 nan 8.210 nan 0.000 0.476 138 T N 5.913 120.474 114.554 0.012 0.000 2.794 138 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 138 T C -0.268 174.441 174.700 0.015 0.000 0.987 138 T CA -0.421 61.688 62.100 0.015 0.000 0.993 138 T CB 1.522 70.399 68.868 0.014 0.000 0.939 138 T HN 0.225 nan 8.240 nan 0.000 0.449 139 V N 3.705 123.629 119.914 0.017 0.000 2.380 139 V HA 0.603 4.723 4.120 -0.000 0.000 0.272 139 V C 0.990 177.098 176.094 0.024 0.000 1.011 139 V CA -0.028 62.286 62.300 0.023 0.000 0.826 139 V CB 0.204 32.042 31.823 0.024 0.000 1.040 139 V HN 1.251 nan 8.190 nan 0.000 0.441 140 G N 6.848 115.663 108.800 0.025 0.000 2.591 140 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.298 140 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.298 140 G C -0.731 174.181 174.900 0.020 0.000 1.195 140 G CA 0.478 45.593 45.100 0.024 0.000 0.989 140 G HN 0.566 nan 8.290 nan 0.000 0.551 141 P HA 0.234 nan 4.420 nan 0.000 0.241 141 P C 0.563 177.873 177.300 0.017 0.000 1.191 141 P CA 0.560 63.670 63.100 0.016 0.000 0.771 141 P CB 0.084 31.793 31.700 0.015 0.000 0.929 142 L N 0.695 121.928 121.223 0.017 0.000 2.289 142 L HA 0.368 4.708 4.340 -0.000 0.000 0.285 142 L C -0.312 176.570 176.870 0.021 0.000 1.049 142 L CA -0.395 54.456 54.840 0.018 0.000 0.804 142 L CB 0.778 42.844 42.059 0.012 0.000 1.195 142 L HN -0.201 nan 8.230 nan 0.000 0.428 143 E N 4.479 124.696 120.200 0.028 0.000 2.158 143 E HA 0.429 4.779 4.350 -0.000 0.000 0.271 143 E C -1.275 175.358 176.600 0.054 0.000 0.911 143 E CA -0.827 55.593 56.400 0.034 0.000 0.767 143 E CB 2.290 32.010 29.700 0.033 0.000 1.120 143 E HN 0.413 nan 8.360 nan 0.000 0.405 144 V N 3.038 122.985 119.914 0.054 0.000 2.311 144 V HA 0.062 4.182 4.120 -0.000 0.000 0.275 144 V C -0.222 175.946 176.094 0.123 0.000 1.022 144 V CA -0.737 61.619 62.300 0.094 0.000 0.830 144 V CB 1.140 32.971 31.823 0.014 0.000 1.012 144 V HN 0.617 nan 8.190 nan 0.000 0.452 145 D N 5.122 125.621 120.400 0.164 0.000 2.402 145 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 145 D C 1.138 177.562 176.300 0.207 0.000 1.226 145 D CA -0.273 53.802 54.000 0.124 0.000 0.918 145 D CB 0.677 41.516 40.800 0.064 0.000 1.043 145 D HN 0.277 nan 8.370 nan 0.000 0.506 146 I N 5.390 126.069 120.570 0.183 0.000 2.076 146 I HA -0.174 3.996 4.170 -0.000 0.000 0.237 146 I C -0.542 175.658 176.117 0.140 0.000 1.059 146 I CA 1.077 62.514 61.300 0.229 0.000 1.317 146 I CB -2.246 35.826 38.000 0.120 0.000 1.037 146 I HN 0.421 nan 8.210 nan 0.000 0.398 147 P HA -0.099 nan 4.420 nan 0.000 0.217 147 P C 1.560 178.842 177.300 -0.031 0.000 1.150 147 P CA 1.747 64.855 63.100 0.014 0.000 0.832 147 P CB -0.329 31.376 31.700 0.009 0.000 0.787 148 G N -0.478 108.299 108.800 -0.038 0.000 2.744 148 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.211 148 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.211 148 G C 0.554 175.326 174.900 -0.213 0.000 1.143 148 G CA -0.261 44.786 45.100 -0.089 0.000 0.788 148 G HN 0.176 nan 8.290 nan 0.000 0.534 149 R N -0.726 119.571 120.500 -0.338 0.000 3.322 149 R HA -0.201 4.139 4.340 -0.000 0.000 0.253 149 R C 0.206 176.021 176.300 -0.808 0.000 0.987 149 R CA 1.008 56.478 56.100 -1.050 0.000 0.666 149 R CB -1.621 28.160 30.300 -0.866 0.000 1.072 149 R HN 0.713 nan 8.270 nan 0.000 0.447 150 R N -0.585 119.745 120.500 -0.283 0.000 2.750 150 R HA 0.803 5.143 4.340 -0.000 0.000 0.281 150 R C -1.121 175.310 176.300 0.218 0.000 0.972 150 R CA -0.347 55.734 56.100 -0.032 0.000 0.912 150 R CB 1.973 32.258 30.300 -0.025 0.000 1.187 150 R HN 0.128 nan 8.270 nan 0.000 0.464 151 A N 3.151 126.095 122.820 0.207 0.000 2.365 151 A HA 0.762 5.081 4.320 -0.000 0.000 0.318 151 A C -0.922 176.715 177.584 0.090 0.000 1.091 151 A CA -1.041 51.100 52.037 0.173 0.000 0.763 151 A CB 1.392 20.499 19.000 0.179 0.000 1.248 151 A HN 0.813 nan 8.150 nan 0.000 0.442 152 R N 0.658 121.196 120.500 0.064 0.000 2.673 152 R HA 0.618 4.958 4.340 -0.000 0.000 0.281 152 R C -1.699 174.620 176.300 0.031 0.000 0.991 152 R CA -0.735 55.389 56.100 0.040 0.000 0.896 152 R CB 2.528 32.846 30.300 0.031 0.000 1.201 152 R HN 0.434 nan 8.270 nan 0.000 0.457 153 V N 2.561 122.489 119.914 0.024 0.000 2.448 153 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 153 V C 0.191 176.294 176.094 0.015 0.000 1.025 153 V CA -0.863 61.447 62.300 0.018 0.000 0.859 153 V CB 1.362 33.194 31.823 0.015 0.000 0.988 153 V HN 0.903 nan 8.190 nan 0.000 0.431 154 N N 3.878 122.586 118.700 0.014 0.000 2.707 154 N HA -0.235 4.505 4.740 -0.000 0.000 0.253 154 N C 1.082 176.598 175.510 0.011 0.000 0.998 154 N CA 0.766 53.823 53.050 0.012 0.000 0.751 154 N CB -0.715 37.778 38.487 0.010 0.000 0.920 154 N HN 1.422 nan 8.380 nan 0.000 0.539 155 G N -2.460 106.348 108.800 0.013 0.000 2.162 155 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 155 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 155 G C 0.013 174.920 174.900 0.011 0.000 0.976 155 G CA 0.262 45.369 45.100 0.012 0.000 0.655 155 G HN 0.426 nan 8.290 nan 0.000 0.533 156 V N 0.909 120.830 119.914 0.012 0.000 2.384 156 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 156 V C 0.312 176.415 176.094 0.015 0.000 1.020 156 V CA -0.584 61.723 62.300 0.011 0.000 0.850 156 V CB 1.693 33.521 31.823 0.008 0.000 0.987 156 V HN 0.398 nan 8.190 nan 0.000 0.436 157 D N 3.797 124.205 120.400 0.013 0.000 2.488 157 D HA 0.161 4.800 4.640 -0.000 0.000 0.238 157 D C -0.405 175.908 176.300 0.021 0.000 1.138 157 D CA 0.342 54.352 54.000 0.018 0.000 0.873 157 D CB 1.103 41.909 40.800 0.009 0.000 1.183 157 D HN 0.277 nan 8.370 nan 0.000 0.458 158 V N 4.067 124.002 119.914 0.035 0.000 2.347 158 V HA 0.156 4.276 4.120 -0.000 0.000 0.280 158 V C -0.150 175.971 176.094 0.046 0.000 1.021 158 V CA -0.814 61.509 62.300 0.038 0.000 0.847 158 V CB 1.363 33.215 31.823 0.049 0.000 0.990 158 V HN 0.594 nan 8.190 nan 0.000 0.444 159 D N 5.554 125.970 120.400 0.026 0.000 2.336 159 D HA 0.375 5.015 4.640 -0.000 0.000 0.249 159 D C -0.525 175.796 176.300 0.035 0.000 1.213 159 D CA 0.238 54.251 54.000 0.020 0.000 0.870 159 D CB 0.453 41.252 40.800 -0.001 0.000 1.076 159 D HN 0.389 nan 8.370 nan 0.000 0.483 160 L N 2.734 123.997 121.223 0.067 0.000 2.342 160 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 160 L C 1.018 177.945 176.870 0.095 0.000 1.008 160 L CA -1.022 53.882 54.840 0.107 0.000 0.818 160 L CB 1.996 44.178 42.059 0.206 0.000 1.296 160 L HN 0.405 nan 8.230 nan 0.000 0.427 161 T N -2.382 112.238 114.554 0.111 0.000 2.788 161 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 161 T C 0.981 175.765 174.700 0.139 0.000 1.007 161 T CA -0.493 61.672 62.100 0.108 0.000 1.005 161 T CB 1.307 70.260 68.868 0.141 0.000 1.012 161 T HN 0.713 nan 8.240 nan 0.000 0.530 162 K N 0.109 120.565 120.400 0.094 0.000 2.032 162 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 162 K C 2.408 179.051 176.600 0.072 0.000 1.048 162 K CA 1.493 57.821 56.287 0.068 0.000 0.927 162 K CB -0.189 32.323 32.500 0.020 0.000 0.712 162 K HN 0.559 nan 8.250 nan 0.000 0.441 163 R N 1.319 121.842 120.500 0.038 0.000 2.115 163 R HA -0.049 4.290 4.340 -0.000 0.000 0.226 163 R C 1.724 177.975 176.300 -0.082 0.000 1.100 163 R CA 1.722 57.720 56.100 -0.171 0.000 0.980 163 R CB -0.183 29.899 30.300 -0.362 0.000 0.875 163 R HN 0.357 nan 8.270 nan 0.000 0.445 164 E N -0.757 119.604 120.200 0.269 0.000 2.058 164 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 164 E C 1.645 178.316 176.600 0.119 0.000 0.997 164 E CA 1.581 58.161 56.400 0.300 0.000 0.801 164 E CB -0.316 29.571 29.700 0.312 0.000 0.746 164 E HN 0.308 nan 8.360 nan 0.000 0.450 165 F N 2.177 122.140 119.950 0.021 0.000 2.126 165 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 165 F C 1.781 177.545 175.800 -0.060 0.000 1.096 165 F CA 1.624 59.615 58.000 -0.015 0.000 1.255 165 F CB -0.032 38.957 39.000 -0.018 0.000 0.997 165 F HN -0.076 nan 8.300 nan 0.000 0.479 166 D N 0.279 120.686 120.400 0.011 0.000 2.133 166 D HA -0.206 4.433 4.640 -0.000 0.000 0.195 166 D C 2.184 178.334 176.300 -0.250 0.000 0.997 166 D CA 1.461 55.386 54.000 -0.124 0.000 0.840 166 D CB -0.585 40.072 40.800 -0.239 0.000 0.947 166 D HN 0.309 nan 8.370 nan 0.000 0.452 167 L N 0.412 121.471 121.223 -0.274 0.000 2.044 167 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 167 L C 2.088 178.846 176.870 -0.186 0.000 1.075 167 L CA 1.170 55.879 54.840 -0.219 0.000 0.747 167 L CB -0.895 41.079 42.059 -0.141 0.000 0.903 167 L HN -0.011 nan 8.230 nan 0.000 0.435 168 L N 0.241 121.322 121.223 -0.237 0.000 2.043 168 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 168 L C 2.490 179.146 176.870 -0.357 0.000 1.075 168 L CA 2.213 56.885 54.840 -0.279 0.000 0.752 168 L CB -1.228 40.616 42.059 -0.359 0.000 0.891 168 L HN 0.325 nan 8.230 nan 0.000 0.432 169 A N -1.299 121.194 122.820 -0.546 0.000 1.877 169 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 169 A C 2.267 179.754 177.584 -0.163 0.000 1.186 169 A CA 2.004 53.783 52.037 -0.431 0.000 0.620 169 A CB -1.135 17.622 19.000 -0.404 0.000 0.822 169 A HN 0.296 nan 8.150 nan 0.000 0.443 170 V N 0.300 120.153 119.914 -0.102 0.000 2.287 170 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 170 V C 2.602 178.772 176.094 0.126 0.000 1.053 170 V CA 2.119 64.449 62.300 0.049 0.000 1.027 170 V CB -0.892 30.946 31.823 0.025 0.000 0.646 170 V HN 0.577 nan 8.190 nan 0.000 0.447 171 L N 0.025 121.265 121.223 0.028 0.000 2.042 171 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 171 L C 2.715 179.614 176.870 0.049 0.000 1.076 171 L CA 1.776 56.647 54.840 0.051 0.000 0.749 171 L CB -0.835 41.230 42.059 0.009 0.000 0.893 171 L HN 0.383 nan 8.230 nan 0.000 0.432 172 A N -0.519 122.290 122.820 -0.019 0.000 1.898 172 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 172 A C 2.199 179.767 177.584 -0.027 0.000 1.181 172 A CA 1.285 53.306 52.037 -0.027 0.000 0.620 172 A CB -0.363 18.596 19.000 -0.069 0.000 0.819 172 A HN 0.370 nan 8.150 nan 0.000 0.442 173 E N -0.038 120.128 120.200 -0.055 0.000 2.160 173 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 173 E C 0.265 176.708 176.600 -0.261 0.000 0.991 173 E CA 1.213 57.519 56.400 -0.156 0.000 0.810 173 E CB -0.335 29.239 29.700 -0.210 0.000 0.742 173 E HN 0.849 nan 8.360 nan 0.000 0.466 174 H N 0.771 119.837 119.070 -0.007 0.000 2.579 174 H HA 0.113 4.669 4.556 0.000 0.000 0.289 174 H C -0.202 175.131 175.328 0.010 0.000 1.270 174 H CA -0.328 55.723 56.048 0.004 0.000 1.060 174 H CB -0.219 29.548 29.762 0.009 0.000 1.554 174 H HN 0.043 nan 8.280 nan 0.000 0.515 175 K N 0.137 120.574 120.400 0.062 0.000 2.485 175 K HA 0.020 4.340 4.320 -0.000 0.000 0.277 175 K C 0.850 177.487 176.600 0.063 0.000 0.990 175 K CA 0.748 57.069 56.287 0.056 0.000 0.994 175 K CB 0.560 33.078 32.500 0.029 0.000 0.906 175 K HN 0.408 nan 8.250 nan 0.000 0.488 176 T N -2.336 112.259 114.554 0.068 0.000 7.578 176 T HA -0.309 4.041 4.350 -0.000 0.000 0.299 176 T C 0.244 174.981 174.700 0.060 0.000 2.097 176 T CA 0.941 63.077 62.100 0.061 0.000 3.248 176 T CB -2.024 66.868 68.868 0.040 0.000 2.014 176 T HN 1.148 nan 8.240 nan 0.000 1.198 177 A N 0.871 123.739 122.820 0.080 0.000 2.331 177 A HA 0.687 5.006 4.320 -0.000 0.000 0.283 177 A C 0.428 178.048 177.584 0.061 0.000 1.142 177 A CA -0.153 51.926 52.037 0.071 0.000 0.812 177 A CB 1.168 20.229 19.000 0.102 0.000 1.074 177 A HN 1.066 nan 8.150 nan 0.000 0.497 178 V N 3.926 123.860 119.914 0.033 0.000 2.408 178 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 178 V C 0.012 176.111 176.094 0.008 0.000 1.047 178 V CA 0.084 62.399 62.300 0.026 0.000 0.937 178 V CB 0.234 32.052 31.823 -0.008 0.000 0.999 178 V HN 0.666 nan 8.190 nan 0.000 0.472 179 L N 5.068 126.314 121.223 0.038 0.000 2.313 179 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 179 L C 0.727 177.642 176.870 0.075 0.000 1.013 179 L CA -0.291 54.558 54.840 0.015 0.000 0.816 179 L CB 2.073 44.132 42.059 -0.001 0.000 1.236 179 L HN 0.797 nan 8.230 nan 0.000 0.419 180 S N 2.398 118.111 115.700 0.021 0.000 2.600 180 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 180 S C 1.131 175.798 174.600 0.112 0.000 1.325 180 S CA -0.470 57.740 58.200 0.017 0.000 1.002 180 S CB 1.215 64.400 63.200 -0.024 0.000 0.921 180 S HN 0.769 nan 8.310 nan 0.000 0.554 181 R N 0.915 121.499 120.500 0.139 0.000 2.113 181 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 181 R C 2.295 178.585 176.300 -0.016 0.000 1.142 181 R CA 1.871 58.054 56.100 0.138 0.000 0.953 181 R CB -1.174 29.177 30.300 0.084 0.000 0.860 181 R HN 0.857 nan 8.270 nan 0.000 0.438 182 A N 0.453 123.252 122.820 -0.035 0.000 1.902 182 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 182 A C 2.079 179.632 177.584 -0.051 0.000 1.181 182 A CA 1.572 53.570 52.037 -0.066 0.000 0.623 182 A CB -0.449 18.522 19.000 -0.048 0.000 0.818 182 A HN 0.547 nan 8.150 nan 0.000 0.443 183 Q N -0.461 119.324 119.800 -0.026 0.000 2.079 183 Q HA -0.028 4.311 4.340 -0.000 0.000 0.200 183 Q C 2.053 178.045 176.000 -0.014 0.000 0.974 183 Q CA 1.355 57.141 55.803 -0.027 0.000 0.840 183 Q CB -0.298 28.412 28.738 -0.047 0.000 0.898 183 Q HN 0.671 nan 8.270 nan 0.000 0.430 184 L N 0.213 121.443 121.223 0.012 0.000 2.093 184 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 184 L C 2.248 179.189 176.870 0.118 0.000 1.085 184 L CA 0.764 55.643 54.840 0.065 0.000 0.755 184 L CB -0.329 41.784 42.059 0.090 0.000 0.904 184 L HN 0.262 nan 8.230 nan 0.000 0.435 185 L N -0.269 120.925 121.223 -0.047 0.000 2.056 185 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 185 L C 2.694 179.543 176.870 -0.035 0.000 1.078 185 L CA 1.386 56.098 54.840 -0.213 0.000 0.749 185 L CB -0.344 41.404 42.059 -0.519 0.000 0.901 185 L HN 0.360 nan 8.230 nan 0.000 0.433 186 E N 0.537 120.736 120.200 -0.002 0.000 2.028 186 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 186 E C 2.335 178.981 176.600 0.077 0.000 0.988 186 E CA 1.197 57.635 56.400 0.064 0.000 0.799 186 E CB -0.062 29.660 29.700 0.037 0.000 0.755 186 E HN 0.434 nan 8.360 nan 0.000 0.447 187 L N 0.247 121.497 121.223 0.046 0.000 2.093 187 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 187 L C 2.321 179.191 176.870 -0.000 0.000 1.085 187 L CA 0.614 55.471 54.840 0.028 0.000 0.755 187 L CB 0.018 42.081 42.059 0.006 0.000 0.904 187 L HN 0.132 nan 8.230 nan 0.000 0.435 188 V N -2.848 117.060 119.914 -0.009 0.000 2.908 188 V HA -0.036 4.084 4.120 -0.000 0.000 0.240 188 V C 1.728 177.628 176.094 -0.324 0.000 1.117 188 V CA 0.598 62.765 62.300 -0.223 0.000 1.133 188 V CB -0.053 31.551 31.823 -0.366 0.000 0.857 188 V HN 0.464 nan 8.190 nan 0.000 0.478 189 W N 0.303 121.520 121.300 -0.139 0.000 2.942 189 W HA 0.315 4.976 4.660 0.001 0.000 0.263 189 W C 1.725 178.329 176.519 0.142 0.000 1.296 189 W CA 0.925 58.229 57.345 -0.068 0.000 1.504 189 W CB 0.214 29.493 29.460 -0.300 0.000 1.096 189 W HN 0.503 nan 8.180 nan 0.000 0.639 190 G N 0.221 109.192 108.800 0.285 0.000 2.136 190 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.242 190 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.242 190 G C -0.258 174.866 174.900 0.373 0.000 0.989 190 G CA -0.262 44.992 45.100 0.256 0.000 0.682 190 G HN 0.099 nan 8.290 nan 0.000 0.522 191 Y N 1.305 121.676 120.300 0.118 0.000 2.497 191 Y HA 0.368 4.917 4.550 -0.001 0.000 0.334 191 Y C 1.377 177.321 175.900 0.072 0.000 1.199 191 Y CA -0.449 57.681 58.100 0.051 0.000 1.425 191 Y CB 0.911 39.163 38.460 -0.347 0.000 1.291 191 Y HN 0.336 nan 8.280 nan 0.000 0.562 192 D N 1.424 122.043 120.400 0.366 0.000 2.501 192 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 192 D C -0.550 175.923 176.300 0.289 0.000 1.202 192 D CA -0.081 54.074 54.000 0.257 0.000 0.829 192 D CB -0.788 40.138 40.800 0.210 0.000 1.023 192 D HN 0.261 nan 8.370 nan 0.000 0.499 193 F N -2.817 117.179 119.950 0.078 0.000 2.715 193 F HA 0.781 5.307 4.527 -0.001 0.000 0.318 193 F C 1.248 177.095 175.800 0.078 0.000 1.141 193 F CA -1.085 56.940 58.000 0.042 0.000 0.950 193 F CB 0.757 39.746 39.000 -0.019 0.000 1.374 193 F HN -0.170 nan 8.300 nan 0.000 0.477 194 A N 1.564 124.481 122.820 0.163 0.000 1.848 194 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 194 A C 1.426 178.968 177.584 -0.070 0.000 1.220 194 A CA 2.105 54.170 52.037 0.046 0.000 0.645 194 A CB -1.637 17.427 19.000 0.107 0.000 0.842 194 A HN 2.547 nan 8.150 nan 0.000 0.451 195 A N -0.237 122.600 122.820 0.028 0.000 1.935 195 A HA 0.049 4.369 4.320 -0.000 0.000 0.488 195 A C -0.381 177.198 177.584 -0.008 0.000 0.501 195 A CA 0.709 52.761 52.037 0.024 0.000 0.379 195 A CB -1.520 17.433 19.000 -0.077 0.000 2.852 195 A HN 1.298 nan 8.150 nan 0.000 0.390 196 D N 2.260 122.670 120.400 0.018 0.000 2.557 196 D HA 0.495 5.135 4.640 -0.000 0.000 0.236 196 D C 0.118 176.397 176.300 -0.034 0.000 1.154 196 D CA 0.433 54.424 54.000 -0.016 0.000 0.985 196 D CB 0.751 41.550 40.800 -0.001 0.000 1.010 196 D HN 0.667 nan 8.370 nan 0.000 0.516 197 T N 0.284 114.792 114.554 -0.076 0.000 2.888 197 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 197 T C 0.857 175.474 174.700 -0.139 0.000 1.017 197 T CA -0.843 61.181 62.100 -0.125 0.000 1.022 197 T CB 0.869 69.642 68.868 -0.159 0.000 1.013 197 T HN 0.262 nan 8.240 nan 0.000 0.465 198 N N 3.809 122.461 118.700 -0.080 0.000 2.268 198 N HA -0.005 4.735 4.740 -0.000 0.000 0.204 198 N C 1.544 177.014 175.510 -0.067 0.000 1.124 198 N CA 0.049 53.071 53.050 -0.046 0.000 0.838 198 N CB -0.290 38.214 38.487 0.028 0.000 0.994 198 N HN 0.326 nan 8.380 nan 0.000 0.489 199 V N 0.196 120.024 119.914 -0.144 0.000 2.392 199 V HA -0.209 3.910 4.120 -0.000 0.000 0.249 199 V C 1.985 177.865 176.094 -0.356 0.000 1.059 199 V CA 1.408 63.619 62.300 -0.150 0.000 1.051 199 V CB -0.207 31.406 31.823 -0.351 0.000 0.658 199 V HN 0.227 nan 8.190 nan 0.000 0.455 200 V N 0.363 119.907 119.914 -0.616 0.000 2.358 200 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 200 V C 2.122 178.037 176.094 -0.298 0.000 1.047 200 V CA 2.442 64.422 62.300 -0.534 0.000 1.035 200 V CB -0.810 30.740 31.823 -0.455 0.000 0.658 200 V HN 0.629 nan 8.190 nan 0.000 0.452 201 D N -0.095 120.187 120.400 -0.196 0.000 2.178 201 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 201 D C 2.027 178.231 176.300 -0.160 0.000 0.974 201 D CA 0.966 54.898 54.000 -0.114 0.000 0.841 201 D CB -0.202 40.614 40.800 0.027 0.000 0.953 201 D HN 0.277 nan 8.370 nan 0.000 0.478 202 V N 0.076 119.875 119.914 -0.192 0.000 2.307 202 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 202 V C 1.828 177.483 176.094 -0.732 0.000 1.045 202 V CA 1.395 63.450 62.300 -0.408 0.000 1.024 202 V CB -0.515 31.098 31.823 -0.350 0.000 0.651 202 V HN 0.175 nan 8.190 nan 0.000 0.449 203 F N -0.815 118.843 119.950 -0.488 0.000 2.234 203 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 203 F C 2.258 177.940 175.800 -0.197 0.000 1.087 203 F CA 1.021 58.835 58.000 -0.310 0.000 1.340 203 F CB -0.223 38.852 39.000 0.123 0.000 1.031 203 F HN 0.055 nan 8.300 nan 0.000 0.500 204 I N 0.112 120.618 120.570 -0.106 0.000 2.127 204 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 204 I C 2.794 178.861 176.117 -0.084 0.000 1.075 204 I CA 1.797 62.996 61.300 -0.169 0.000 1.334 204 I CB -1.903 35.848 38.000 -0.415 0.000 1.040 204 I HN 0.183 nan 8.210 nan 0.000 0.405 205 G N 0.410 109.140 108.800 -0.116 0.000 2.553 205 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 205 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 205 G C 1.554 176.474 174.900 0.035 0.000 1.195 205 G CA 0.938 46.001 45.100 -0.062 0.000 0.779 205 G HN 0.231 nan 8.290 nan 0.000 0.577 206 Y N 0.703 120.950 120.300 -0.088 0.000 2.081 206 Y HA -0.080 4.470 4.550 0.000 0.000 0.280 206 Y C 2.916 178.787 175.900 -0.048 0.000 1.163 206 Y CA 0.605 58.644 58.100 -0.101 0.000 1.135 206 Y CB -1.248 37.101 38.460 -0.184 0.000 0.970 206 Y HN 0.094 nan 8.280 nan 0.000 0.498 207 L N -0.591 120.723 121.223 0.151 0.000 2.046 207 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 207 L C 2.626 179.520 176.870 0.039 0.000 1.077 207 L CA 1.407 56.297 54.840 0.084 0.000 0.747 207 L CB -0.494 41.597 42.059 0.052 0.000 0.896 207 L HN 0.147 nan 8.230 nan 0.000 0.432 208 R N -0.589 119.924 120.500 0.022 0.000 2.096 208 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 208 R C 2.474 178.781 176.300 0.011 0.000 1.139 208 R CA 1.605 57.706 56.100 0.002 0.000 0.952 208 R CB -0.350 29.950 30.300 -0.000 0.000 0.854 208 R HN 0.262 nan 8.270 nan 0.000 0.436 209 R N 1.055 121.572 120.500 0.029 0.000 2.081 209 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 209 R C 1.941 178.249 176.300 0.014 0.000 1.131 209 R CA 1.595 57.709 56.100 0.023 0.000 0.960 209 R CB 0.045 30.367 30.300 0.037 0.000 0.856 209 R HN 0.141 nan 8.270 nan 0.000 0.436 210 K N 0.140 120.552 120.400 0.021 0.000 2.097 210 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 210 K C 2.084 178.691 176.600 0.011 0.000 1.050 210 K CA 1.082 57.376 56.287 0.012 0.000 0.938 210 K CB -0.029 32.482 32.500 0.019 0.000 0.718 210 K HN 0.198 nan 8.250 nan 0.000 0.442 211 L N 0.603 121.833 121.223 0.011 0.000 2.156 211 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 211 L C 1.389 178.258 176.870 -0.002 0.000 1.095 211 L CA 1.152 55.994 54.840 0.003 0.000 0.770 211 L CB -0.068 41.987 42.059 -0.007 0.000 0.914 211 L HN 0.163 nan 8.230 nan 0.000 0.439 212 E N -0.365 119.833 120.200 -0.003 0.000 2.463 212 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 212 E C 1.892 178.492 176.600 -0.000 0.000 1.041 212 E CA 0.290 56.688 56.400 -0.004 0.000 0.879 212 E CB 0.351 30.046 29.700 -0.008 0.000 0.997 212 E HN 0.372 nan 8.360 nan 0.000 0.478 213 A N 0.812 123.632 122.820 0.001 0.000 1.877 213 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 213 A C 2.261 179.846 177.584 0.001 0.000 1.186 213 A CA 1.493 53.530 52.037 -0.000 0.000 0.620 213 A CB -0.946 18.053 19.000 -0.002 0.000 0.822 213 A HN 0.360 nan 8.150 nan 0.000 0.443 214 G N -1.825 106.977 108.800 0.002 0.000 2.807 214 G HA2 0.305 4.265 3.960 -0.000 0.000 0.207 214 G HA3 0.305 4.265 3.960 -0.000 0.000 0.207 214 G C 1.213 176.115 174.900 0.003 0.000 1.151 214 G CA 0.741 45.843 45.100 0.003 0.000 0.800 214 G HN 1.726 nan 8.290 nan 0.000 0.523 215 G N -1.519 107.283 108.800 0.003 0.000 2.199 215 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.254 215 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.254 215 G C 0.992 175.895 174.900 0.006 0.000 0.982 215 G CA 0.354 45.457 45.100 0.004 0.000 0.632 215 G HN 1.126 nan 8.290 nan 0.000 0.529 216 G N 0.776 109.579 108.800 0.005 0.000 2.590 216 G HA2 0.488 4.448 3.960 -0.000 0.000 0.276 216 G HA3 0.488 4.448 3.960 -0.000 0.000 0.276 216 G C -0.871 174.034 174.900 0.008 0.000 1.337 216 G CA 0.299 45.404 45.100 0.007 0.000 1.030 216 G HN 0.504 nan 8.290 nan 0.000 0.534 217 P HA 0.347 nan 4.420 nan 0.000 0.278 217 P C -0.613 176.688 177.300 0.002 0.000 1.258 217 P CA -0.851 62.260 63.100 0.019 0.000 0.811 217 P CB 0.992 32.712 31.700 0.032 0.000 1.063 218 R N 0.974 121.475 120.500 0.000 0.000 2.370 218 R HA 0.195 4.535 4.340 -0.000 0.000 0.309 218 R C 0.576 176.777 176.300 -0.166 0.000 1.059 218 R CA 0.334 56.383 56.100 -0.084 0.000 0.981 218 R CB -0.631 29.624 30.300 -0.075 0.000 0.972 218 R HN 0.453 nan 8.270 nan 0.000 0.437 219 L N 3.924 125.021 121.223 -0.210 0.000 2.537 219 L HA 0.250 4.590 4.340 -0.000 0.000 0.224 219 L C 0.037 176.702 176.870 -0.342 0.000 1.065 219 L CA -0.252 54.477 54.840 -0.185 0.000 0.860 219 L CB 0.105 42.132 42.059 -0.053 0.000 1.086 219 L HN 0.434 nan 8.230 nan 0.000 0.482 220 L N 0.924 121.937 121.223 -0.350 0.000 2.262 220 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 220 L C -0.548 176.159 176.870 -0.272 0.000 1.035 220 L CA -0.089 54.630 54.840 -0.202 0.000 0.820 220 L CB 0.231 42.244 42.059 -0.076 0.000 1.204 220 L HN 0.011 nan 8.230 nan 0.000 0.424 221 H N 2.941 122.068 119.070 0.096 0.000 2.472 221 H HA 0.409 4.964 4.556 -0.000 0.000 0.338 221 H C -0.573 174.831 175.328 0.127 0.000 1.133 221 H CA -0.721 55.378 56.048 0.086 0.000 1.216 221 H CB 1.541 31.331 29.762 0.047 0.000 1.497 221 H HN 0.458 nan 8.280 nan 0.000 0.500 222 T N 3.156 117.832 114.554 0.203 0.000 2.753 222 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 222 T C 0.372 175.044 174.700 -0.046 0.000 0.981 222 T CA -0.632 61.517 62.100 0.083 0.000 0.956 222 T CB 0.166 69.105 68.868 0.118 0.000 0.936 222 T HN 0.250 nan 8.240 nan 0.000 0.463 223 V N 4.652 124.475 119.914 -0.152 0.000 2.284 223 V HA 0.327 4.446 4.120 -0.000 0.000 0.260 223 V C 0.646 176.620 176.094 -0.200 0.000 1.084 223 V CA -1.014 61.205 62.300 -0.135 0.000 0.894 223 V CB -0.120 31.640 31.823 -0.105 0.000 1.119 223 V HN 0.637 nan 8.190 nan 0.000 0.484 224 R N 3.780 124.190 120.500 -0.150 0.000 2.522 224 R HA 0.415 4.755 4.340 -0.000 0.000 0.284 224 R C 1.279 177.503 176.300 -0.126 0.000 1.032 224 R CA 1.331 57.342 56.100 -0.148 0.000 1.049 224 R CB -0.026 30.222 30.300 -0.088 0.000 0.956 224 R HN 1.056 nan 8.270 nan 0.000 0.422 225 G N 1.713 110.431 108.800 -0.137 0.000 2.176 225 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.253 225 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.253 225 G C 0.172 175.004 174.900 -0.113 0.000 0.979 225 G CA 0.222 45.260 45.100 -0.104 0.000 0.641 225 G HN 0.521 nan 8.290 nan 0.000 0.530 226 V N -1.455 118.365 119.914 -0.157 0.000 3.415 226 V HA 0.752 4.872 4.120 -0.000 0.000 0.204 226 V C 1.423 177.405 176.094 -0.188 0.000 1.365 226 V CA 1.432 63.648 62.300 -0.139 0.000 1.310 226 V CB 0.401 32.159 31.823 -0.108 0.000 1.231 226 V HN 1.854 nan 8.190 nan 0.000 0.538 227 G N -0.170 108.442 108.800 -0.314 0.000 2.367 227 G HA2 0.377 4.337 3.960 -0.000 0.000 0.272 227 G HA3 0.377 4.337 3.960 -0.000 0.000 0.272 227 G C -2.181 172.357 174.900 -0.604 0.000 1.271 227 G CA -0.553 44.289 45.100 -0.429 0.000 0.893 227 G HN 0.055 nan 8.290 nan 0.000 0.485 228 F N -0.526 119.424 119.950 0.002 0.000 2.551 228 F HA 0.783 5.310 4.527 0.000 0.000 0.316 228 F C 0.097 175.918 175.800 0.035 0.000 1.089 228 F CA -0.991 57.023 58.000 0.023 0.000 0.915 228 F CB 2.488 41.498 39.000 0.015 0.000 1.186 228 F HN 0.458 nan 8.300 nan 0.000 0.456 229 V N 4.353 124.414 119.914 0.246 0.000 2.808 229 V HA 0.630 4.749 4.120 -0.000 0.000 0.308 229 V C -1.893 174.323 176.094 0.203 0.000 1.099 229 V CA -0.793 61.618 62.300 0.185 0.000 0.920 229 V CB 2.074 33.976 31.823 0.132 0.000 1.014 229 V HN 0.688 nan 8.190 nan 0.000 0.425 230 L N 8.031 129.339 121.223 0.142 0.000 2.262 230 L HA 0.843 5.182 4.340 -0.000 0.000 0.288 230 L C -0.211 176.739 176.870 0.133 0.000 1.035 230 L CA 0.326 55.234 54.840 0.113 0.000 0.820 230 L CB 0.600 42.691 42.059 0.052 0.000 1.204 230 L HN 0.893 nan 8.230 nan 0.000 0.424 231 R N 3.851 124.470 120.500 0.199 0.000 2.663 231 R HA 0.552 4.892 4.340 -0.000 0.000 0.267 231 R C -1.441 174.986 176.300 0.212 0.000 1.038 231 R CA -0.984 55.214 56.100 0.162 0.000 0.886 231 R CB 0.969 31.334 30.300 0.109 0.000 1.249 231 R HN 0.528 nan 8.270 nan 0.000 0.463 232 M N 3.062 122.735 119.600 0.122 0.000 2.143 232 M HA 0.374 4.853 4.480 -0.000 0.000 0.348 232 M C -1.054 175.304 176.300 0.098 0.000 1.375 232 M CA 0.922 56.286 55.300 0.107 0.000 1.124 232 M CB 0.464 33.100 32.600 0.060 0.000 1.669 232 M HN 0.827 nan 8.290 nan 0.000 0.469 233 Q N 0.000 119.876 119.800 0.127 0.000 2.315 233 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 233 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 233 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481