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 3dtv_1_D DATA FIRST_RESID 5 DATA SEQUENCE STPTIGMIVP PAAGLVPADG ARLYPDLPFI ASGLGLGSVT PEGYDAVIES DATA SEQUENCE VVDHARRLQK QGAAVVSLMG TSLSFYRGAA FNAALTVAMR EATGLPCTTM DATA SEQUENCE STAVLNGLRA LGVRRVALAT AYIDDVNERL AAFLAEESLV PTGCRSLGIT DATA SEQUENCE GVEAMARVDT ATLVDLCVRA FEAAPDSDGI LLSXGGLLTL DAIPEVERRL DATA SEQUENCE GVPVVSSSPA GFWDAVRLAG GGAKARPGYG RLFDES 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.624 174.600 0.039 0.000 1.055 5 S CA 0.000 58.218 58.200 0.030 0.000 1.107 5 S CB 0.000 63.211 63.200 0.018 0.000 0.593 6 T N -0.383 114.189 114.554 0.029 0.000 3.514 6 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 6 T C -2.706 172.006 174.700 0.021 0.000 1.466 6 T CA -1.468 60.656 62.100 0.040 0.000 1.562 6 T CB -0.033 68.864 68.868 0.048 0.000 0.924 6 T HN 0.334 nan 8.240 nan 0.000 0.678 7 P HA 0.226 nan 4.420 nan 0.000 0.271 7 P C -0.213 177.074 177.300 -0.021 0.000 1.216 7 P CA -0.015 63.068 63.100 -0.030 0.000 0.776 7 P CB 0.608 32.267 31.700 -0.069 0.000 0.881 8 T N 4.249 118.790 114.554 -0.022 0.000 2.738 8 T HA 0.194 4.544 4.350 -0.000 0.000 0.293 8 T C 0.579 175.249 174.700 -0.050 0.000 0.913 8 T CA -0.085 62.009 62.100 -0.011 0.000 1.103 8 T CB -0.330 68.529 68.868 -0.014 0.000 0.880 8 T HN 0.170 nan 8.240 nan 0.000 0.526 9 I N 3.993 124.524 120.570 -0.064 0.000 2.337 9 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 9 I C 1.159 177.226 176.117 -0.084 0.000 1.046 9 I CA -0.451 60.731 61.300 -0.197 0.000 1.324 9 I CB 0.302 37.949 38.000 -0.590 0.000 1.409 9 I HN 0.602 nan 8.210 nan 0.000 0.494 10 G N 7.478 116.227 108.800 -0.085 0.000 2.332 10 G HA2 0.644 4.604 3.960 -0.000 0.000 0.310 10 G HA3 0.644 4.604 3.960 -0.000 0.000 0.310 10 G C -0.437 174.443 174.900 -0.033 0.000 1.123 10 G CA -0.561 44.522 45.100 -0.028 0.000 0.873 10 G HN 0.507 nan 8.290 nan 0.000 0.460 11 M N 1.960 121.571 119.600 0.019 0.000 2.393 11 M HA 0.409 4.889 4.480 -0.000 0.000 0.299 11 M C -0.810 175.509 176.300 0.031 0.000 1.103 11 M CA -0.522 54.787 55.300 0.015 0.000 0.910 11 M CB 2.909 35.531 32.600 0.036 0.000 1.659 11 M HN 0.270 nan 8.290 nan 0.000 0.445 12 I N 3.870 124.447 120.570 0.010 0.000 2.321 12 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 12 I C -0.458 175.647 176.117 -0.021 0.000 0.998 12 I CA -0.944 60.349 61.300 -0.011 0.000 1.227 12 I CB 1.115 39.099 38.000 -0.027 0.000 1.368 12 I HN 0.419 nan 8.210 nan 0.000 0.466 13 V N 4.851 124.748 119.914 -0.028 0.000 2.789 13 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 13 V C -2.740 173.326 176.094 -0.047 0.000 1.073 13 V CA -2.302 59.987 62.300 -0.017 0.000 0.921 13 V CB 1.772 33.607 31.823 0.020 0.000 1.009 13 V HN 0.445 nan 8.190 nan 0.000 0.426 14 P HA 0.351 nan 4.420 nan 0.000 0.274 14 P C -2.421 174.870 177.300 -0.016 0.000 1.231 14 P CA -1.700 61.373 63.100 -0.044 0.000 0.790 14 P CB 0.603 32.282 31.700 -0.034 0.000 0.951 15 P HA -0.151 nan 4.420 nan 0.000 0.220 15 P C 1.264 178.570 177.300 0.009 0.000 1.144 15 P CA 1.740 64.840 63.100 0.000 0.000 0.800 15 P CB -0.403 31.296 31.700 -0.002 0.000 0.772 16 A N -0.599 122.227 122.820 0.010 0.000 2.168 16 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 16 A C 1.774 179.372 177.584 0.024 0.000 1.152 16 A CA 1.226 53.275 52.037 0.018 0.000 0.716 16 A CB -0.779 18.236 19.000 0.024 0.000 0.794 16 A HN 0.200 nan 8.150 nan 0.000 0.465 17 A N -0.762 122.073 122.820 0.026 0.000 2.793 17 A HA 0.519 4.839 4.320 -0.000 0.000 0.301 17 A C 1.604 179.207 177.584 0.033 0.000 1.172 17 A CA 0.562 52.618 52.037 0.032 0.000 0.973 17 A CB -0.762 18.264 19.000 0.043 0.000 1.164 17 A HN 0.518 nan 8.150 nan 0.000 0.542 18 G N 0.652 109.470 108.800 0.031 0.000 2.475 18 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 18 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 18 G C 1.263 176.194 174.900 0.052 0.000 1.125 18 G CA 1.591 46.716 45.100 0.041 0.000 0.755 18 G HN 0.927 nan 8.290 nan 0.000 0.565 19 L N -0.705 120.539 121.223 0.036 0.000 2.554 19 L HA 0.362 4.702 4.340 -0.000 0.000 0.226 19 L C 2.308 179.185 176.870 0.011 0.000 1.137 19 L CA 0.265 55.121 54.840 0.027 0.000 0.863 19 L CB -0.613 41.453 42.059 0.011 0.000 0.985 19 L HN -0.059 nan 8.230 nan 0.000 0.451 20 V N 0.987 120.915 119.914 0.023 0.000 2.287 20 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 20 V C 0.329 176.428 176.094 0.009 0.000 1.053 20 V CA 2.295 64.608 62.300 0.022 0.000 1.027 20 V CB -1.495 30.356 31.823 0.046 0.000 0.646 20 V HN 0.408 nan 8.190 nan 0.000 0.447 21 P HA -0.164 nan 4.420 nan 0.000 0.215 21 P C 1.559 178.674 177.300 -0.309 0.000 1.153 21 P CA 2.013 65.101 63.100 -0.020 0.000 0.853 21 P CB -0.148 31.608 31.700 0.093 0.000 0.788 22 A N -0.778 121.892 122.820 -0.249 0.000 2.066 22 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 22 A C 2.106 179.510 177.584 -0.300 0.000 1.157 22 A CA 1.622 53.476 52.037 -0.305 0.000 0.670 22 A CB -1.322 17.642 19.000 -0.060 0.000 0.804 22 A HN 0.081 nan 8.150 nan 0.000 0.453 23 D N -0.043 120.226 120.400 -0.218 0.000 2.097 23 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 23 D C 2.042 178.146 176.300 -0.328 0.000 0.989 23 D CA 1.723 55.594 54.000 -0.214 0.000 0.827 23 D CB -0.405 40.329 40.800 -0.111 0.000 0.966 23 D HN 0.319 nan 8.370 nan 0.000 0.456 24 G N -0.048 108.548 108.800 -0.340 0.000 2.408 24 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 24 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 24 G C 1.691 175.898 174.900 -1.156 0.000 1.156 24 G CA 0.890 45.681 45.100 -0.514 0.000 0.793 24 G HN 0.385 nan 8.290 nan 0.000 0.535 25 A N 0.794 122.754 122.820 -1.432 0.000 1.986 25 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 25 A C 2.273 179.484 177.584 -0.622 0.000 1.171 25 A CA 1.751 53.011 52.037 -1.295 0.000 0.640 25 A CB -0.474 17.885 19.000 -1.069 0.000 0.811 25 A HN 0.327 nan 8.150 nan 0.000 0.451 26 R N -0.342 119.844 120.500 -0.522 0.000 2.117 26 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 26 R C 1.724 177.771 176.300 -0.422 0.000 1.143 26 R CA 1.634 57.497 56.100 -0.394 0.000 0.968 26 R CB -0.415 29.633 30.300 -0.420 0.000 0.863 26 R HN 0.596 nan 8.270 nan 0.000 0.444 27 L N -0.684 120.202 121.223 -0.562 0.000 2.376 27 L HA -0.095 4.244 4.340 -0.000 0.000 0.219 27 L C 0.241 176.683 176.870 -0.713 0.000 1.133 27 L CA 0.762 55.202 54.840 -0.666 0.000 0.816 27 L CB 0.068 41.576 42.059 -0.917 0.000 0.933 27 L HN 0.125 nan 8.230 nan 0.000 0.449 28 Y N -1.733 118.413 120.300 -0.257 0.000 2.662 28 Y HA 0.269 4.819 4.550 -0.000 0.000 0.358 28 Y C -1.684 174.186 175.900 -0.050 0.000 1.041 28 Y CA -2.139 55.901 58.100 -0.100 0.000 1.184 28 Y CB 0.372 38.823 38.460 -0.015 0.000 1.114 28 Y HN -0.119 nan 8.280 nan 0.000 0.650 29 P HA -0.200 nan 4.420 nan 0.000 0.217 29 P C 0.802 178.165 177.300 0.104 0.000 1.158 29 P CA 1.842 64.976 63.100 0.057 0.000 0.887 29 P CB 0.462 32.184 31.700 0.036 0.000 0.792 30 D N -1.970 118.506 120.400 0.126 0.000 2.339 30 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 30 D C 0.239 176.630 176.300 0.151 0.000 1.050 30 D CA 0.130 54.201 54.000 0.118 0.000 0.856 30 D CB -0.120 40.735 40.800 0.091 0.000 0.922 30 D HN 0.085 nan 8.370 nan 0.000 0.518 31 L N 2.786 124.141 121.223 0.219 0.000 2.369 31 L HA 0.216 4.556 4.340 -0.000 0.000 0.279 31 L C -2.037 175.021 176.870 0.313 0.000 1.108 31 L CA -1.440 53.551 54.840 0.252 0.000 0.852 31 L CB 0.229 42.479 42.059 0.318 0.000 1.169 31 L HN -0.230 nan 8.230 nan 0.000 0.452 32 P HA 0.243 nan 4.420 nan 0.000 0.269 32 P C -1.113 176.341 177.300 0.256 0.000 1.209 32 P CA -0.015 63.171 63.100 0.144 0.000 0.776 32 P CB 0.434 32.156 31.700 0.037 0.000 0.876 33 F N 0.320 120.329 119.950 0.099 0.000 2.613 33 F HA 0.786 5.313 4.527 -0.000 0.000 0.310 33 F C -1.353 174.477 175.800 0.051 0.000 1.085 33 F CA -1.280 56.767 58.000 0.079 0.000 0.945 33 F CB 1.263 40.395 39.000 0.221 0.000 1.298 33 F HN 0.041 nan 8.300 nan 0.000 0.455 34 I N 2.228 122.854 120.570 0.093 0.000 2.686 34 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 34 I C -0.764 175.423 176.117 0.118 0.000 1.114 34 I CA -1.206 60.103 61.300 0.014 0.000 1.038 34 I CB 2.190 40.181 38.000 -0.015 0.000 1.238 34 I HN 0.997 nan 8.210 nan 0.000 0.420 35 A N 3.496 126.383 122.820 0.112 0.000 2.350 35 A HA 0.813 5.133 4.320 -0.000 0.000 0.324 35 A C -0.721 176.910 177.584 0.078 0.000 1.118 35 A CA -0.533 51.574 52.037 0.117 0.000 0.783 35 A CB 1.758 20.850 19.000 0.153 0.000 1.236 35 A HN 0.556 nan 8.150 nan 0.000 0.457 36 S N 0.688 116.433 115.700 0.074 0.000 2.605 36 S HA 0.624 5.093 4.470 -0.000 0.000 0.308 36 S C 0.069 174.686 174.600 0.029 0.000 1.113 36 S CA 0.002 58.263 58.200 0.103 0.000 1.049 36 S CB 0.906 64.218 63.200 0.186 0.000 1.001 36 S HN 1.419 nan 8.310 nan 0.000 0.480 37 G N 4.477 113.290 108.800 0.023 0.000 2.320 37 G HA2 0.487 4.447 3.960 -0.000 0.000 0.300 37 G HA3 0.487 4.447 3.960 -0.000 0.000 0.300 37 G C -0.195 174.571 174.900 -0.223 0.000 1.126 37 G CA -0.551 44.512 45.100 -0.061 0.000 0.896 37 G HN 0.768 nan 8.290 nan 0.000 0.436 38 L N 1.627 122.622 121.223 -0.381 0.000 2.529 38 L HA 0.073 4.413 4.340 -0.000 0.000 0.287 38 L C 1.835 178.584 176.870 -0.201 0.000 1.241 38 L CA 0.101 54.627 54.840 -0.525 0.000 0.857 38 L CB 0.671 42.544 42.059 -0.312 0.000 1.113 38 L HN 0.626 nan 8.230 nan 0.000 0.504 39 G N 2.867 111.620 108.800 -0.080 0.000 3.229 39 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 39 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 39 G C 1.094 175.986 174.900 -0.012 0.000 1.256 39 G CA -0.324 44.790 45.100 0.023 0.000 1.042 39 G HN 0.411 nan 8.290 nan 0.000 0.497 40 L N 0.777 121.974 121.223 -0.045 0.000 2.201 40 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 40 L C 2.725 179.582 176.870 -0.022 0.000 1.105 40 L CA 1.472 56.288 54.840 -0.040 0.000 0.775 40 L CB -0.714 41.312 42.059 -0.054 0.000 0.913 40 L HN 0.269 nan 8.230 nan 0.000 0.440 41 G N -2.612 106.179 108.800 -0.015 0.000 2.848 41 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 41 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 41 G C 1.413 176.313 174.900 -0.001 0.000 1.152 41 G CA 0.846 45.943 45.100 -0.006 0.000 0.789 41 G HN 0.434 nan 8.290 nan 0.000 0.531 42 S N -1.327 114.373 115.700 0.000 0.000 2.807 42 S HA 0.279 4.749 4.470 -0.000 0.000 0.247 42 S C 0.232 174.833 174.600 0.002 0.000 1.078 42 S CA 0.552 58.755 58.200 0.005 0.000 0.867 42 S CB 0.836 64.044 63.200 0.013 0.000 0.797 42 S HN 0.456 nan 8.310 nan 0.000 0.515 43 V N 1.310 121.224 119.914 0.000 0.000 2.808 43 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 43 V C -0.418 175.670 176.094 -0.010 0.000 1.099 43 V CA -1.051 61.248 62.300 -0.003 0.000 0.920 43 V CB 1.084 32.908 31.823 0.002 0.000 1.014 43 V HN 0.321 nan 8.190 nan 0.000 0.425 44 T N 1.577 116.123 114.554 -0.014 0.000 2.851 44 T HA 0.573 4.923 4.350 -0.000 0.000 0.298 44 T C -2.182 172.505 174.700 -0.022 0.000 0.977 44 T CA -1.135 60.952 62.100 -0.023 0.000 1.126 44 T CB 0.608 69.463 68.868 -0.022 0.000 0.916 44 T HN 0.725 nan 8.240 nan 0.000 0.529 45 P HA 0.150 nan 4.420 nan 0.000 0.267 45 P C -0.312 176.976 177.300 -0.020 0.000 1.205 45 P CA -0.235 62.846 63.100 -0.032 0.000 0.765 45 P CB 0.234 31.895 31.700 -0.064 0.000 0.828 46 E N 2.844 123.040 120.200 -0.008 0.000 1.892 46 E HA 0.440 4.790 4.350 -0.000 0.000 0.271 46 E C 0.654 177.263 176.600 0.014 0.000 1.146 46 E CA -0.535 55.866 56.400 0.002 0.000 1.096 46 E CB -0.376 29.326 29.700 0.003 0.000 1.155 46 E HN 0.686 nan 8.360 nan 0.000 0.458 47 G N 0.618 109.434 108.800 0.026 0.000 2.619 47 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.686 47 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.686 47 G C -0.216 174.741 174.900 0.095 0.000 1.256 47 G CA -0.813 44.328 45.100 0.068 0.000 0.826 47 G HN 0.492 nan 8.290 nan 0.000 0.619 48 Y N 0.064 120.338 120.300 -0.042 0.000 2.293 48 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 48 Y C 2.759 178.669 175.900 0.017 0.000 1.137 48 Y CA 1.869 59.947 58.100 -0.038 0.000 1.202 48 Y CB 0.163 38.569 38.460 -0.091 0.000 0.990 48 Y HN 0.625 nan 8.280 nan 0.000 0.537 49 D N -0.238 120.241 120.400 0.132 0.000 2.123 49 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 49 D C 2.191 178.513 176.300 0.036 0.000 0.992 49 D CA 1.444 55.494 54.000 0.083 0.000 0.833 49 D CB -0.430 40.409 40.800 0.066 0.000 0.954 49 D HN 0.394 nan 8.370 nan 0.000 0.455 50 A N 0.311 123.141 122.820 0.017 0.000 1.930 50 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 50 A C 2.493 180.057 177.584 -0.033 0.000 1.175 50 A CA 0.969 53.004 52.037 -0.003 0.000 0.627 50 A CB -0.556 18.442 19.000 -0.003 0.000 0.815 50 A HN 0.145 nan 8.150 nan 0.000 0.443 51 V N 0.160 120.020 119.914 -0.091 0.000 2.307 51 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 51 V C 2.408 178.440 176.094 -0.102 0.000 1.045 51 V CA 2.052 64.254 62.300 -0.163 0.000 1.024 51 V CB -0.683 30.890 31.823 -0.416 0.000 0.651 51 V HN 0.568 nan 8.190 nan 0.000 0.449 52 I N -0.265 120.268 120.570 -0.061 0.000 2.179 52 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 52 I C 2.662 178.786 176.117 0.012 0.000 1.088 52 I CA 1.300 62.607 61.300 0.011 0.000 1.357 52 I CB -0.464 37.589 38.000 0.089 0.000 1.051 52 I HN 0.302 nan 8.210 nan 0.000 0.409 53 E N 0.294 120.503 120.200 0.015 0.000 2.097 53 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 53 E C 2.283 178.901 176.600 0.029 0.000 1.000 53 E CA 1.754 58.165 56.400 0.017 0.000 0.804 53 E CB -0.540 29.168 29.700 0.014 0.000 0.740 53 E HN 0.413 nan 8.360 nan 0.000 0.454 54 S N 0.412 116.135 115.700 0.039 0.000 2.368 54 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 54 S C 2.213 176.925 174.600 0.187 0.000 1.030 54 S CA 1.226 59.494 58.200 0.112 0.000 0.999 54 S CB -0.147 63.101 63.200 0.080 0.000 0.844 54 S HN 0.076 nan 8.310 nan 0.000 0.459 55 V N 1.430 121.384 119.914 0.067 0.000 2.332 55 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 55 V C 2.527 178.659 176.094 0.064 0.000 1.055 55 V CA 1.845 64.173 62.300 0.046 0.000 1.038 55 V CB -0.748 31.066 31.823 -0.014 0.000 0.651 55 V HN 0.441 nan 8.190 nan 0.000 0.450 56 V N 0.077 120.012 119.914 0.035 0.000 2.358 56 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 56 V C 2.292 178.394 176.094 0.015 0.000 1.047 56 V CA 2.093 64.402 62.300 0.016 0.000 1.035 56 V CB -0.676 31.150 31.823 0.004 0.000 0.658 56 V HN 0.541 nan 8.190 nan 0.000 0.452 57 D N -0.952 119.455 120.400 0.012 0.000 2.123 57 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 57 D C 2.116 178.349 176.300 -0.112 0.000 0.992 57 D CA 1.409 55.374 54.000 -0.058 0.000 0.833 57 D CB -0.303 40.441 40.800 -0.093 0.000 0.954 57 D HN 0.531 nan 8.370 nan 0.000 0.455 58 H N -0.088 118.970 119.070 -0.021 0.000 2.428 58 H HA 0.136 4.692 4.556 -0.000 0.000 0.296 58 H C 2.028 177.344 175.328 -0.020 0.000 1.062 58 H CA 1.025 57.061 56.048 -0.019 0.000 1.350 58 H CB 0.125 29.877 29.762 -0.018 0.000 1.403 58 H HN 0.083 nan 8.280 nan 0.000 0.533 59 A N 1.501 124.373 122.820 0.087 0.000 1.933 59 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 59 A C 2.467 180.052 177.584 0.002 0.000 1.175 59 A CA 1.075 53.130 52.037 0.030 0.000 0.628 59 A CB -0.342 18.665 19.000 0.011 0.000 0.814 59 A HN 0.282 nan 8.150 nan 0.000 0.444 60 R N -0.827 119.665 120.500 -0.012 0.000 2.075 60 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 60 R C 2.452 178.731 176.300 -0.034 0.000 1.126 60 R CA 1.349 57.433 56.100 -0.027 0.000 0.963 60 R CB -0.298 29.980 30.300 -0.036 0.000 0.858 60 R HN 0.492 nan 8.270 nan 0.000 0.435 61 R N 0.572 121.042 120.500 -0.050 0.000 2.091 61 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 61 R C 2.358 178.645 176.300 -0.022 0.000 1.136 61 R CA 1.273 57.342 56.100 -0.051 0.000 0.959 61 R CB -0.389 29.860 30.300 -0.085 0.000 0.856 61 R HN 0.207 nan 8.270 nan 0.000 0.437 62 L N 0.501 121.721 121.223 -0.004 0.000 2.056 62 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 62 L C 2.906 179.768 176.870 -0.014 0.000 1.078 62 L CA 1.132 55.972 54.840 -0.001 0.000 0.749 62 L CB -0.547 41.517 42.059 0.009 0.000 0.901 62 L HN 0.274 nan 8.230 nan 0.000 0.433 63 Q N 1.058 120.848 119.800 -0.017 0.000 2.061 63 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 63 Q C 2.105 178.092 176.000 -0.022 0.000 0.984 63 Q CA 1.849 57.639 55.803 -0.022 0.000 0.846 63 Q CB -0.028 28.697 28.738 -0.022 0.000 0.902 63 Q HN 0.443 nan 8.270 nan 0.000 0.421 64 K N -0.148 120.238 120.400 -0.023 0.000 2.211 64 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 64 K C 1.961 178.548 176.600 -0.023 0.000 1.050 64 K CA 1.077 57.349 56.287 -0.024 0.000 0.945 64 K CB 0.115 32.598 32.500 -0.028 0.000 0.732 64 K HN 0.367 nan 8.250 nan 0.000 0.451 65 Q N -0.850 118.937 119.800 -0.022 0.000 2.403 65 Q HA 0.077 4.417 4.340 -0.000 0.000 0.203 65 Q C 0.640 176.627 176.000 -0.023 0.000 0.932 65 Q CA 0.534 56.323 55.803 -0.022 0.000 0.945 65 Q CB 0.879 29.605 28.738 -0.020 0.000 1.045 65 Q HN 0.450 nan 8.270 nan 0.000 0.511 66 G N 0.690 109.476 108.800 -0.022 0.000 2.148 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.203 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.203 66 G C 0.241 175.126 174.900 -0.025 0.000 0.993 66 G CA -0.251 44.835 45.100 -0.023 0.000 0.661 66 G HN 0.514 nan 8.290 nan 0.000 0.518 67 A N 0.014 122.819 122.820 -0.026 0.000 2.561 67 A HA 0.665 4.985 4.320 -0.000 0.000 0.234 67 A C 1.659 179.220 177.584 -0.038 0.000 1.055 67 A CA 1.258 53.276 52.037 -0.032 0.000 0.756 67 A CB 0.455 19.436 19.000 -0.031 0.000 0.986 67 A HN 1.817 nan 8.150 nan 0.000 0.505 68 A N 1.875 124.666 122.820 -0.049 0.000 2.044 68 A HA 0.460 4.779 4.320 -0.000 0.000 0.213 68 A C 0.808 178.354 177.584 -0.065 0.000 1.169 68 A CA 1.241 53.246 52.037 -0.054 0.000 0.724 68 A CB -0.077 18.887 19.000 -0.059 0.000 0.840 68 A HN 1.701 nan 8.150 nan 0.000 0.463 69 V N -0.738 119.129 119.914 -0.078 0.000 3.087 69 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 69 V C -1.894 174.150 176.094 -0.083 0.000 1.187 69 V CA -0.613 61.634 62.300 -0.088 0.000 0.999 69 V CB 2.412 34.162 31.823 -0.122 0.000 1.049 69 V HN 0.019 nan 8.190 nan 0.000 0.431 70 V N 4.040 123.912 119.914 -0.069 0.000 2.531 70 V HA 0.676 4.796 4.120 -0.000 0.000 0.301 70 V C -0.240 175.821 176.094 -0.055 0.000 1.034 70 V CA -0.288 61.979 62.300 -0.054 0.000 0.865 70 V CB 1.853 33.657 31.823 -0.031 0.000 0.995 70 V HN 0.924 nan 8.190 nan 0.000 0.424 71 S N 4.351 120.018 115.700 -0.054 0.000 2.473 71 S HA 0.652 5.122 4.470 -0.000 0.000 0.307 71 S C -0.913 173.677 174.600 -0.016 0.000 1.094 71 S CA -0.556 57.622 58.200 -0.036 0.000 1.070 71 S CB 1.281 64.454 63.200 -0.044 0.000 1.019 71 S HN 0.646 nan 8.310 nan 0.000 0.480 72 L N 6.609 127.827 121.223 -0.009 0.000 2.325 72 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 72 L C -0.724 176.157 176.870 0.018 0.000 1.089 72 L CA 0.596 55.433 54.840 -0.006 0.000 0.836 72 L CB 0.164 42.212 42.059 -0.019 0.000 1.184 72 L HN 0.654 nan 8.230 nan 0.000 0.444 73 M N 3.894 123.508 119.600 0.023 0.000 2.602 73 M HA 0.441 4.921 4.480 -0.000 0.000 0.312 73 M C 1.095 177.430 176.300 0.058 0.000 1.181 73 M CA -0.095 55.237 55.300 0.052 0.000 0.910 73 M CB 1.407 34.040 32.600 0.055 0.000 1.723 73 M HN 0.683 nan 8.290 nan 0.000 0.459 74 G N 1.339 110.194 108.800 0.092 0.000 2.155 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 74 G C 0.201 175.170 174.900 0.115 0.000 0.983 74 G CA 0.885 46.047 45.100 0.103 0.000 0.676 74 G HN 0.883 nan 8.290 nan 0.000 0.528 75 T N -0.856 113.756 114.554 0.096 0.000 2.885 75 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 75 T C 1.662 176.355 174.700 -0.013 0.000 1.019 75 T CA 0.811 62.933 62.100 0.037 0.000 1.010 75 T CB 1.389 70.241 68.868 -0.027 0.000 1.022 75 T HN 0.921 nan 8.240 nan 0.000 0.466 76 S N 4.240 119.840 115.700 -0.166 0.000 2.515 76 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 76 S C 2.114 176.316 174.600 -0.663 0.000 0.987 76 S CA 0.200 57.974 58.200 -0.709 0.000 0.936 76 S CB -0.626 62.146 63.200 -0.713 0.000 0.766 76 S HN 0.716 nan 8.310 nan 0.000 0.528 77 L N 2.278 123.335 121.223 -0.276 0.000 2.089 77 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 77 L C 2.682 179.578 176.870 0.044 0.000 1.079 77 L CA 1.744 56.538 54.840 -0.076 0.000 0.758 77 L CB -0.668 41.376 42.059 -0.026 0.000 0.891 77 L HN 0.640 nan 8.230 nan 0.000 0.433 78 S N -1.328 114.332 115.700 -0.066 0.000 2.603 78 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 78 S C 1.042 175.621 174.600 -0.035 0.000 0.967 78 S CA 0.333 58.540 58.200 0.011 0.000 0.920 78 S CB -0.233 62.976 63.200 0.016 0.000 0.773 78 S HN 0.615 nan 8.310 nan 0.000 0.529 79 F N -3.035 116.842 119.950 -0.122 0.000 2.938 79 F HA 0.461 4.988 4.527 -0.000 0.000 0.370 79 F C 1.411 177.217 175.800 0.010 0.000 0.981 79 F CA -1.077 56.736 58.000 -0.312 0.000 1.108 79 F CB -0.257 38.306 39.000 -0.727 0.000 1.086 79 F HN 0.033 nan 8.300 nan 0.000 0.569 80 Y N 2.536 122.570 120.300 -0.443 0.000 2.114 80 Y HA -0.094 4.456 4.550 -0.000 0.000 0.282 80 Y C 2.030 177.909 175.900 -0.036 0.000 1.165 80 Y CA 2.111 60.053 58.100 -0.263 0.000 1.148 80 Y CB 0.037 38.282 38.460 -0.358 0.000 0.972 80 Y HN -0.103 nan 8.280 nan 0.000 0.504 81 R N 0.469 121.064 120.500 0.158 0.000 2.334 81 R HA 0.278 4.618 4.340 -0.000 0.000 0.216 81 R C 0.609 177.010 176.300 0.167 0.000 0.905 81 R CA 0.737 56.870 56.100 0.054 0.000 1.064 81 R CB 0.019 30.199 30.300 -0.200 0.000 1.046 81 R HN 0.525 nan 8.270 nan 0.000 0.508 82 G N -0.497 108.487 108.800 0.306 0.000 2.434 82 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.671 82 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.671 82 G C 0.370 175.595 174.900 0.542 0.000 1.280 82 G CA -0.345 44.997 45.100 0.404 0.000 0.975 82 G HN 0.093 nan 8.290 nan 0.000 0.510 83 A N -0.672 122.416 122.820 0.446 0.000 1.897 83 A HA 0.474 4.794 4.320 -0.000 0.000 0.215 83 A C 2.919 180.660 177.584 0.261 0.000 1.181 83 A CA 3.110 55.375 52.037 0.380 0.000 0.620 83 A CB -0.981 18.014 19.000 -0.008 0.000 0.821 83 A HN 2.429 nan 8.150 nan 0.000 0.443 84 A N -0.852 122.087 122.820 0.198 0.000 1.908 84 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 84 A C 2.049 179.746 177.584 0.188 0.000 1.181 84 A CA 1.733 53.863 52.037 0.155 0.000 0.627 84 A CB -0.763 18.316 19.000 0.132 0.000 0.818 84 A HN 0.708 nan 8.150 nan 0.000 0.445 85 F N 1.541 121.569 119.950 0.128 0.000 2.102 85 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 85 F C 1.956 177.836 175.800 0.134 0.000 1.105 85 F CA 1.946 60.024 58.000 0.129 0.000 1.239 85 F CB -0.602 38.486 39.000 0.147 0.000 0.991 85 F HN 0.362 nan 8.300 nan 0.000 0.474 86 N N 0.584 119.315 118.700 0.050 0.000 2.094 86 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 86 N C 1.820 177.283 175.510 -0.079 0.000 1.023 86 N CA 2.033 55.062 53.050 -0.036 0.000 0.857 86 N CB -0.540 38.078 38.487 0.218 0.000 1.013 86 N HN 0.375 nan 8.380 nan 0.000 0.426 87 A N -0.095 122.728 122.820 0.006 0.000 1.897 87 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 87 A C 2.328 179.879 177.584 -0.055 0.000 1.181 87 A CA 1.676 53.712 52.037 -0.001 0.000 0.620 87 A CB -1.138 17.885 19.000 0.038 0.000 0.821 87 A HN 0.458 nan 8.150 nan 0.000 0.443 88 A N -0.577 122.196 122.820 -0.079 0.000 1.930 88 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 88 A C 2.098 179.588 177.584 -0.157 0.000 1.175 88 A CA 1.581 53.572 52.037 -0.077 0.000 0.627 88 A CB -0.550 18.441 19.000 -0.015 0.000 0.815 88 A HN 0.623 nan 8.150 nan 0.000 0.443 89 L N -0.146 120.868 121.223 -0.349 0.000 2.046 89 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 89 L C 2.413 179.172 176.870 -0.185 0.000 1.077 89 L CA 2.765 57.389 54.840 -0.361 0.000 0.747 89 L CB -1.106 40.556 42.059 -0.662 0.000 0.896 89 L HN 0.355 nan 8.230 nan 0.000 0.432 90 T N -0.626 113.838 114.554 -0.151 0.000 2.699 90 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 90 T C 1.897 176.562 174.700 -0.059 0.000 1.036 90 T CA 2.138 64.189 62.100 -0.081 0.000 1.147 90 T CB -0.582 68.256 68.868 -0.050 0.000 0.862 90 T HN 0.440 nan 8.240 nan 0.000 0.446 91 V N 0.264 120.145 119.914 -0.055 0.000 2.719 91 V HA 0.224 4.344 4.120 -0.000 0.000 0.252 91 V C 2.612 178.686 176.094 -0.034 0.000 1.065 91 V CA 1.093 63.372 62.300 -0.036 0.000 1.086 91 V CB -1.366 30.443 31.823 -0.024 0.000 0.700 91 V HN 0.406 nan 8.190 nan 0.000 0.467 92 A N 0.897 123.691 122.820 -0.044 0.000 1.908 92 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 92 A C 2.271 179.837 177.584 -0.030 0.000 1.181 92 A CA 2.557 54.575 52.037 -0.031 0.000 0.627 92 A CB -0.608 18.372 19.000 -0.034 0.000 0.818 92 A HN 0.580 nan 8.150 nan 0.000 0.445 93 M N -1.134 118.442 119.600 -0.040 0.000 2.080 93 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 93 M C 2.410 178.694 176.300 -0.027 0.000 1.068 93 M CA 1.793 57.074 55.300 -0.032 0.000 1.109 93 M CB -0.416 32.161 32.600 -0.038 0.000 1.342 93 M HN 0.341 nan 8.290 nan 0.000 0.405 94 R N 0.055 120.537 120.500 -0.029 0.000 2.081 94 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 94 R C 2.134 178.421 176.300 -0.021 0.000 1.131 94 R CA 1.111 57.196 56.100 -0.026 0.000 0.960 94 R CB -0.346 29.939 30.300 -0.026 0.000 0.856 94 R HN 0.363 nan 8.270 nan 0.000 0.436 95 E N 0.388 120.576 120.200 -0.019 0.000 2.204 95 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 95 E C 1.882 178.474 176.600 -0.014 0.000 0.989 95 E CA 1.084 57.476 56.400 -0.015 0.000 0.824 95 E CB -0.063 29.630 29.700 -0.011 0.000 0.756 95 E HN 0.337 nan 8.360 nan 0.000 0.477 96 A N 0.890 123.701 122.820 -0.015 0.000 1.929 96 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 96 A C 2.354 179.928 177.584 -0.016 0.000 1.176 96 A CA 2.181 54.210 52.037 -0.014 0.000 0.628 96 A CB -0.427 18.565 19.000 -0.014 0.000 0.816 96 A HN 0.369 nan 8.150 nan 0.000 0.444 97 T N -5.614 108.929 114.554 -0.018 0.000 3.018 97 T HA 0.407 4.756 4.350 -0.000 0.000 0.246 97 T C 1.511 176.199 174.700 -0.020 0.000 1.026 97 T CA 1.156 63.245 62.100 -0.020 0.000 1.081 97 T CB 0.026 68.881 68.868 -0.021 0.000 0.970 97 T HN 1.671 nan 8.240 nan 0.000 0.475 98 G N 1.591 110.379 108.800 -0.020 0.000 2.153 98 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.252 98 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.252 98 G C -0.105 174.781 174.900 -0.024 0.000 0.994 98 G CA 0.526 45.614 45.100 -0.020 0.000 0.698 98 G HN 0.654 nan 8.290 nan 0.000 0.521 99 L N 0.569 121.776 121.223 -0.027 0.000 2.313 99 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 99 L C -1.878 174.970 176.870 -0.036 0.000 1.010 99 L CA -2.652 52.169 54.840 -0.033 0.000 0.814 99 L CB 1.876 43.914 42.059 -0.035 0.000 1.304 99 L HN -0.129 nan 8.230 nan 0.000 0.441 100 P HA 0.156 nan 4.420 nan 0.000 0.276 100 P C -1.163 176.106 177.300 -0.050 0.000 1.235 100 P CA -0.296 62.776 63.100 -0.046 0.000 0.772 100 P CB 0.826 32.493 31.700 -0.055 0.000 0.871 101 C N 1.937 121.211 119.300 -0.044 0.000 2.707 101 C HA 0.859 5.319 4.460 -0.000 0.000 0.313 101 C C 0.439 175.406 174.990 -0.039 0.000 1.209 101 C CA 0.001 58.993 59.018 -0.043 0.000 1.635 101 C CB 2.210 29.927 27.740 -0.038 0.000 2.206 101 C HN 0.690 nan 8.230 nan 0.000 0.485 102 T N 0.092 114.625 114.554 -0.035 0.000 2.711 102 T HA 0.807 5.157 4.350 -0.000 0.000 0.302 102 T C -0.878 173.818 174.700 -0.007 0.000 1.373 102 T CA 0.004 62.093 62.100 -0.018 0.000 1.000 102 T CB 1.669 70.524 68.868 -0.022 0.000 1.483 102 T HN 0.992 nan 8.240 nan 0.000 0.499 103 T N -0.592 113.975 114.554 0.022 0.000 2.887 103 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 103 T C 1.302 176.046 174.700 0.074 0.000 1.087 103 T CA -0.630 61.491 62.100 0.034 0.000 1.009 103 T CB 1.392 70.276 68.868 0.028 0.000 1.203 103 T HN 0.695 nan 8.240 nan 0.000 0.518 104 M N 0.938 120.590 119.600 0.086 0.000 2.229 104 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 104 M C 1.869 178.254 176.300 0.141 0.000 1.063 104 M CA 1.698 57.072 55.300 0.123 0.000 1.114 104 M CB -0.424 32.254 32.600 0.131 0.000 1.387 104 M HN 0.744 nan 8.290 nan 0.000 0.420 105 S N -0.204 115.563 115.700 0.111 0.000 2.402 105 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 105 S C 1.700 176.444 174.600 0.240 0.000 1.021 105 S CA 1.701 59.953 58.200 0.087 0.000 0.974 105 S CB -0.421 62.648 63.200 -0.220 0.000 0.800 105 S HN 0.557 nan 8.310 nan 0.000 0.484 106 T N 2.384 117.065 114.554 0.212 0.000 2.777 106 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 106 T C 2.192 177.017 174.700 0.207 0.000 1.040 106 T CA 1.135 63.364 62.100 0.214 0.000 1.141 106 T CB -0.436 68.516 68.868 0.141 0.000 0.868 106 T HN 0.465 nan 8.240 nan 0.000 0.444 107 A N 0.961 123.906 122.820 0.207 0.000 1.902 107 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 107 A C 2.568 180.352 177.584 0.333 0.000 1.181 107 A CA 1.351 53.564 52.037 0.295 0.000 0.623 107 A CB -1.065 18.113 19.000 0.297 0.000 0.818 107 A HN 0.345 nan 8.150 nan 0.000 0.443 108 V N 0.115 120.176 119.914 0.245 0.000 2.295 108 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 108 V C 2.597 178.805 176.094 0.190 0.000 1.049 108 V CA 2.053 64.468 62.300 0.192 0.000 1.024 108 V CB -0.731 31.190 31.823 0.163 0.000 0.648 108 V HN 0.584 nan 8.190 nan 0.000 0.447 109 L N -0.067 121.291 121.223 0.224 0.000 2.012 109 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 109 L C 2.280 179.252 176.870 0.169 0.000 1.073 109 L CA 2.341 57.288 54.840 0.179 0.000 0.748 109 L CB -0.856 41.311 42.059 0.180 0.000 0.891 109 L HN 0.459 nan 8.230 nan 0.000 0.431 110 N N -0.476 118.360 118.700 0.227 0.000 2.166 110 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 110 N C 1.867 177.612 175.510 0.392 0.000 1.019 110 N CA 0.910 54.137 53.050 0.295 0.000 0.856 110 N CB -0.296 38.370 38.487 0.298 0.000 0.993 110 N HN 0.394 nan 8.380 nan 0.000 0.426 111 G N 1.528 110.526 108.800 0.330 0.000 2.433 111 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 111 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 111 G C 1.377 176.254 174.900 -0.037 0.000 1.186 111 G CA 0.413 45.503 45.100 -0.018 0.000 0.779 111 G HN 0.048 nan 8.290 nan 0.000 0.543 112 L N 0.582 121.814 121.223 0.015 0.000 2.042 112 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 112 L C 2.971 179.854 176.870 0.022 0.000 1.076 112 L CA 1.498 56.341 54.840 0.005 0.000 0.749 112 L CB -0.931 41.146 42.059 0.030 0.000 0.893 112 L HN 0.190 nan 8.230 nan 0.000 0.432 113 R N -1.247 119.290 120.500 0.061 0.000 2.073 113 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 113 R C 2.283 178.622 176.300 0.065 0.000 1.120 113 R CA 1.161 57.298 56.100 0.061 0.000 0.967 113 R CB -0.529 29.816 30.300 0.075 0.000 0.862 113 R HN 0.364 nan 8.270 nan 0.000 0.436 114 A N 1.057 123.939 122.820 0.103 0.000 1.917 114 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 114 A C 2.075 179.678 177.584 0.033 0.000 1.182 114 A CA 1.368 53.472 52.037 0.111 0.000 0.633 114 A CB -0.586 18.537 19.000 0.205 0.000 0.819 114 A HN 0.219 nan 8.150 nan 0.000 0.448 115 L N -1.354 119.856 121.223 -0.021 0.000 2.376 115 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 115 L C 1.662 178.519 176.870 -0.023 0.000 1.133 115 L CA 0.595 55.405 54.840 -0.050 0.000 0.816 115 L CB -0.334 41.666 42.059 -0.098 0.000 0.933 115 L HN 0.628 nan 8.230 nan 0.000 0.449 116 G N 0.398 109.196 108.800 -0.003 0.000 2.182 116 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 116 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 116 G C 0.011 174.910 174.900 -0.002 0.000 1.042 116 G CA 0.031 45.133 45.100 0.003 0.000 0.775 116 G HN 0.096 nan 8.290 nan 0.000 0.501 117 V N -0.246 119.665 119.914 -0.005 0.000 2.498 117 V HA 0.567 4.687 4.120 -0.000 0.000 0.279 117 V C 1.337 177.434 176.094 0.006 0.000 1.048 117 V CA 0.638 62.937 62.300 -0.001 0.000 0.967 117 V CB 1.494 33.312 31.823 -0.009 0.000 0.988 117 V HN 0.512 nan 8.190 nan 0.000 0.473 118 R N 3.734 124.239 120.500 0.008 0.000 2.225 118 R HA 0.280 4.620 4.340 -0.000 0.000 0.194 118 R C 0.747 177.051 176.300 0.008 0.000 0.949 118 R CA 0.275 56.379 56.100 0.006 0.000 1.088 118 R CB 0.454 30.756 30.300 0.004 0.000 1.106 118 R HN 0.614 nan 8.270 nan 0.000 0.566 119 R N 0.918 121.428 120.500 0.015 0.000 2.215 119 R HA 0.316 4.656 4.340 -0.000 0.000 0.336 119 R C -1.415 174.905 176.300 0.032 0.000 0.996 119 R CA -0.389 55.722 56.100 0.018 0.000 0.847 119 R CB 2.101 32.410 30.300 0.017 0.000 1.127 119 R HN -0.028 nan 8.270 nan 0.000 0.465 120 V N 2.791 122.721 119.914 0.027 0.000 2.444 120 V HA 0.635 4.755 4.120 -0.000 0.000 0.294 120 V C -0.458 175.660 176.094 0.040 0.000 1.022 120 V CA -0.549 61.772 62.300 0.036 0.000 0.850 120 V CB 1.577 33.414 31.823 0.024 0.000 0.992 120 V HN 0.881 nan 8.190 nan 0.000 0.426 121 A N 7.345 130.205 122.820 0.066 0.000 2.327 121 A HA 0.791 5.111 4.320 -0.000 0.000 0.283 121 A C -0.558 177.055 177.584 0.048 0.000 1.127 121 A CA -0.538 51.537 52.037 0.063 0.000 0.810 121 A CB 0.499 19.568 19.000 0.114 0.000 1.066 121 A HN 0.912 nan 8.150 nan 0.000 0.492 122 L N 1.520 122.765 121.223 0.036 0.000 2.307 122 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 122 L C 0.260 177.147 176.870 0.028 0.000 1.023 122 L CA -0.419 54.438 54.840 0.028 0.000 0.810 122 L CB 1.716 43.792 42.059 0.028 0.000 1.231 122 L HN 0.748 nan 8.230 nan 0.000 0.423 123 A N 2.263 125.092 122.820 0.015 0.000 2.410 123 A HA 0.735 5.055 4.320 -0.000 0.000 0.289 123 A C -0.155 177.411 177.584 -0.030 0.000 1.200 123 A CA -0.384 51.655 52.037 0.002 0.000 0.751 123 A CB 1.213 20.216 19.000 0.004 0.000 1.161 123 A HN 0.737 nan 8.150 nan 0.000 0.459 124 T N -1.745 112.781 114.554 -0.046 0.000 2.742 124 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 124 T C 0.123 174.724 174.700 -0.165 0.000 1.025 124 T CA 0.003 62.012 62.100 -0.150 0.000 1.020 124 T CB 1.773 70.558 68.868 -0.137 0.000 1.317 124 T HN 1.469 nan 8.240 nan 0.000 0.538 125 A N 0.409 123.037 122.820 -0.321 0.000 2.749 125 A HA 0.590 4.910 4.320 -0.000 0.000 0.299 125 A C -0.944 176.569 177.584 -0.118 0.000 1.105 125 A CA -0.567 51.361 52.037 -0.183 0.000 0.987 125 A CB -0.583 18.329 19.000 -0.146 0.000 1.180 125 A HN 0.621 nan 8.150 nan 0.000 0.528 126 Y N -0.853 119.492 120.300 0.075 0.000 2.419 126 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 126 Y C 0.613 176.561 175.900 0.080 0.000 1.162 126 Y CA -1.816 56.342 58.100 0.097 0.000 1.174 126 Y CB 0.734 39.279 38.460 0.141 0.000 1.228 126 Y HN 0.309 nan 8.280 nan 0.000 0.473 127 I N 1.739 122.476 120.570 0.277 0.000 3.004 127 I HA -0.078 4.092 4.170 -0.000 0.000 0.287 127 I C 0.877 177.086 176.117 0.152 0.000 1.144 127 I CA 0.035 61.435 61.300 0.166 0.000 1.353 127 I CB 0.756 38.834 38.000 0.128 0.000 1.417 127 I HN 0.687 nan 8.210 nan 0.000 0.602 128 D N 2.717 123.179 120.400 0.104 0.000 2.126 128 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 128 D C 1.449 177.791 176.300 0.070 0.000 1.001 128 D CA 1.801 55.849 54.000 0.080 0.000 0.841 128 D CB -0.198 40.635 40.800 0.055 0.000 0.949 128 D HN 0.550 nan 8.370 nan 0.000 0.446 129 D N -0.220 120.219 120.400 0.065 0.000 2.133 129 D HA -0.118 4.521 4.640 -0.000 0.000 0.195 129 D C 2.216 178.528 176.300 0.020 0.000 0.997 129 D CA 0.517 54.540 54.000 0.039 0.000 0.840 129 D CB -0.280 40.559 40.800 0.064 0.000 0.947 129 D HN 0.099 nan 8.370 nan 0.000 0.452 130 V N 0.597 120.558 119.914 0.078 0.000 2.453 130 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 130 V C 1.797 177.938 176.094 0.078 0.000 1.048 130 V CA 1.516 63.853 62.300 0.061 0.000 1.049 130 V CB -0.595 31.223 31.823 -0.009 0.000 0.672 130 V HN 0.206 nan 8.190 nan 0.000 0.457 131 N N 0.019 118.792 118.700 0.122 0.000 2.166 131 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 131 N C 1.821 177.359 175.510 0.047 0.000 1.019 131 N CA 1.355 54.475 53.050 0.116 0.000 0.856 131 N CB -0.099 38.467 38.487 0.132 0.000 0.993 131 N HN 0.587 nan 8.380 nan 0.000 0.426 132 E N 0.654 120.872 120.200 0.030 0.000 2.077 132 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 132 E C 1.923 178.521 176.600 -0.004 0.000 0.989 132 E CA 0.846 57.249 56.400 0.006 0.000 0.800 132 E CB 0.042 29.738 29.700 -0.007 0.000 0.746 132 E HN 0.308 nan 8.360 nan 0.000 0.452 133 R N 0.500 120.987 120.500 -0.023 0.000 2.115 133 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 133 R C 2.469 178.845 176.300 0.127 0.000 1.111 133 R CA 0.531 56.629 56.100 -0.004 0.000 0.976 133 R CB -0.232 29.941 30.300 -0.212 0.000 0.870 133 R HN 0.183 nan 8.270 nan 0.000 0.445 134 L N 0.436 121.661 121.223 0.002 0.000 1.989 134 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 134 L C 2.375 179.216 176.870 -0.049 0.000 1.071 134 L CA 1.727 56.377 54.840 -0.317 0.000 0.749 134 L CB -0.552 41.243 42.059 -0.440 0.000 0.890 134 L HN 0.270 nan 8.230 nan 0.000 0.431 135 A N -0.279 122.534 122.820 -0.011 0.000 1.883 135 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 135 A C 2.395 180.002 177.584 0.038 0.000 1.186 135 A CA 2.043 54.089 52.037 0.015 0.000 0.624 135 A CB -0.859 18.147 19.000 0.010 0.000 0.822 135 A HN 0.575 nan 8.150 nan 0.000 0.444 136 A N -1.486 121.364 122.820 0.051 0.000 1.930 136 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 136 A C 2.021 179.660 177.584 0.091 0.000 1.175 136 A CA 1.459 53.527 52.037 0.051 0.000 0.627 136 A CB -0.695 18.328 19.000 0.039 0.000 0.815 136 A HN 0.712 nan 8.150 nan 0.000 0.443 137 F N 0.882 120.842 119.950 0.016 0.000 2.065 137 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 137 F C 1.882 177.694 175.800 0.020 0.000 1.112 137 F CA 2.028 60.056 58.000 0.047 0.000 1.212 137 F CB -0.334 38.721 39.000 0.092 0.000 0.975 137 F HN 0.161 nan 8.300 nan 0.000 0.476 138 L N 0.099 121.348 121.223 0.045 0.000 2.017 138 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 138 L C 2.889 179.693 176.870 -0.110 0.000 1.073 138 L CA 1.262 56.067 54.840 -0.057 0.000 0.745 138 L CB -1.439 40.647 42.059 0.046 0.000 0.894 138 L HN 0.274 nan 8.230 nan 0.000 0.432 139 A N -0.022 122.763 122.820 -0.058 0.000 1.903 139 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 139 A C 2.170 179.703 177.584 -0.085 0.000 1.191 139 A CA 2.119 54.123 52.037 -0.055 0.000 0.638 139 A CB -0.652 18.331 19.000 -0.027 0.000 0.823 139 A HN 0.496 nan 8.150 nan 0.000 0.451 140 E N -0.605 119.524 120.200 -0.119 0.000 2.114 140 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 140 E C 1.021 177.524 176.600 -0.162 0.000 1.008 140 E CA 1.269 57.588 56.400 -0.136 0.000 0.810 140 E CB -0.093 29.501 29.700 -0.177 0.000 0.739 140 E HN 0.529 nan 8.360 nan 0.000 0.456 141 E N -0.322 119.736 120.200 -0.238 0.000 2.394 141 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 141 E C -0.018 176.513 176.600 -0.116 0.000 1.044 141 E CA -0.092 56.181 56.400 -0.212 0.000 0.939 141 E CB 0.807 30.301 29.700 -0.343 0.000 1.089 141 E HN 0.029 nan 8.360 nan 0.000 0.456 142 S N -0.497 115.151 115.700 -0.088 0.000 2.990 142 S HA -0.131 4.339 4.470 -0.000 0.000 0.273 142 S C 0.208 174.786 174.600 -0.037 0.000 1.323 142 S CA 0.157 58.327 58.200 -0.050 0.000 1.084 142 S CB -0.754 62.424 63.200 -0.037 0.000 1.323 142 S HN 0.157 nan 8.310 nan 0.000 0.682 143 L N 1.331 122.528 121.223 -0.042 0.000 2.416 143 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 143 L C 0.565 177.425 176.870 -0.018 0.000 1.093 143 L CA -0.259 54.568 54.840 -0.022 0.000 0.801 143 L CB 0.997 43.047 42.059 -0.014 0.000 1.191 143 L HN 0.099 nan 8.230 nan 0.000 0.459 144 V N 2.848 122.757 119.914 -0.008 0.000 2.275 144 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 144 V C -2.203 173.890 176.094 -0.001 0.000 1.028 144 V CA -1.666 60.630 62.300 -0.007 0.000 0.810 144 V CB 1.136 32.955 31.823 -0.007 0.000 1.043 144 V HN 0.630 nan 8.190 nan 0.000 0.453 145 P HA 0.159 nan 4.420 nan 0.000 0.264 145 P C 0.643 177.943 177.300 -0.000 0.000 1.193 145 P CA 0.450 63.552 63.100 0.004 0.000 0.763 145 P CB 0.853 32.556 31.700 0.005 0.000 0.810 146 T N 0.585 115.139 114.554 0.001 0.000 2.090 146 T HA 0.417 4.767 4.350 -0.000 0.000 0.179 146 T C 0.943 175.636 174.700 -0.011 0.000 0.687 146 T CA -0.012 62.082 62.100 -0.011 0.000 1.523 146 T CB -0.800 68.055 68.868 -0.020 0.000 3.135 146 T HN 0.299 nan 8.240 nan 0.000 0.403 147 G N -0.155 108.634 108.800 -0.017 0.000 2.664 147 G HA2 0.413 4.373 3.960 -0.000 0.000 0.242 147 G HA3 0.413 4.373 3.960 -0.000 0.000 0.242 147 G C -0.501 174.405 174.900 0.009 0.000 1.225 147 G CA -0.135 44.958 45.100 -0.012 0.000 0.849 147 G HN 0.952 nan 8.290 nan 0.000 0.581 148 C N 1.909 121.217 119.300 0.013 0.000 2.642 148 C HA 0.765 5.225 4.460 -0.000 0.000 0.344 148 C C -0.778 174.227 174.990 0.025 0.000 1.110 148 C CA -1.031 58.001 59.018 0.024 0.000 1.298 148 C CB 0.755 28.513 27.740 0.030 0.000 1.827 148 C HN 0.755 nan 8.230 nan 0.000 0.467 149 R N 3.197 123.713 120.500 0.028 0.000 2.686 149 R HA 0.740 5.080 4.340 -0.000 0.000 0.283 149 R C -0.760 175.555 176.300 0.024 0.000 0.978 149 R CA -0.299 55.816 56.100 0.025 0.000 0.897 149 R CB 2.020 32.333 30.300 0.022 0.000 1.192 149 R HN 0.815 nan 8.270 nan 0.000 0.457 150 S N 1.372 117.087 115.700 0.026 0.000 2.568 150 S HA 0.414 4.884 4.470 -0.000 0.000 0.293 150 S C 0.854 175.461 174.600 0.012 0.000 1.089 150 S CA -0.680 57.531 58.200 0.020 0.000 0.945 150 S CB 1.199 64.428 63.200 0.049 0.000 1.077 150 S HN 0.586 nan 8.310 nan 0.000 0.485 151 L N 2.998 124.219 121.223 -0.004 0.000 2.552 151 L HA 0.282 4.622 4.340 -0.000 0.000 0.227 151 L C 1.463 178.341 176.870 0.012 0.000 1.146 151 L CA 0.615 55.454 54.840 -0.001 0.000 0.858 151 L CB -1.244 40.806 42.059 -0.015 0.000 0.969 151 L HN 1.056 nan 8.230 nan 0.000 0.451 152 G N 0.636 109.452 108.800 0.026 0.000 2.860 152 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.553 152 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.553 152 G C -0.246 174.679 174.900 0.041 0.000 1.439 152 G CA -0.739 44.387 45.100 0.043 0.000 0.879 152 G HN 0.079 nan 8.290 nan 0.000 0.545 153 I N 1.068 121.673 120.570 0.058 0.000 2.742 153 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 153 I C 0.808 176.946 176.117 0.034 0.000 1.186 153 I CA 0.895 62.230 61.300 0.059 0.000 1.417 153 I CB 0.286 38.325 38.000 0.067 0.000 1.377 153 I HN 0.454 nan 8.210 nan 0.000 0.556 154 T N 5.759 120.328 114.554 0.025 0.000 2.864 154 T HA 0.439 4.789 4.350 -0.000 0.000 0.310 154 T C 0.440 175.149 174.700 0.016 0.000 1.040 154 T CA -0.630 61.478 62.100 0.014 0.000 0.977 154 T CB 1.315 70.183 68.868 -0.000 0.000 0.976 154 T HN 0.794 nan 8.240 nan 0.000 0.459 155 G N 1.292 110.102 108.800 0.017 0.000 2.574 155 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 155 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 155 G C 1.244 176.151 174.900 0.011 0.000 1.422 155 G CA -0.597 44.513 45.100 0.016 0.000 1.051 155 G HN 0.456 nan 8.290 nan 0.000 0.560 156 V N 0.593 120.514 119.914 0.011 0.000 2.231 156 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 156 V C 2.881 178.980 176.094 0.008 0.000 1.054 156 V CA 2.313 64.618 62.300 0.009 0.000 1.015 156 V CB -0.519 31.309 31.823 0.009 0.000 0.638 156 V HN 0.588 nan 8.190 nan 0.000 0.444 157 E N 0.322 120.527 120.200 0.008 0.000 2.110 157 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 157 E C 2.224 178.828 176.600 0.007 0.000 0.988 157 E CA 1.540 57.944 56.400 0.007 0.000 0.804 157 E CB -0.503 29.202 29.700 0.008 0.000 0.745 157 E HN 0.607 nan 8.360 nan 0.000 0.458 158 A N 0.597 123.422 122.820 0.008 0.000 2.067 158 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 158 A C 2.058 179.644 177.584 0.005 0.000 1.156 158 A CA 0.554 52.596 52.037 0.007 0.000 0.683 158 A CB -0.164 18.841 19.000 0.009 0.000 0.808 158 A HN 0.063 nan 8.150 nan 0.000 0.455 159 M N -0.242 119.360 119.600 0.004 0.000 2.296 159 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 159 M C 2.247 178.548 176.300 0.002 0.000 1.064 159 M CA 1.165 56.466 55.300 0.002 0.000 1.109 159 M CB -1.249 31.352 32.600 0.002 0.000 1.396 159 M HN 0.478 nan 8.290 nan 0.000 0.430 160 A N -0.241 122.581 122.820 0.003 0.000 2.178 160 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 160 A C 2.061 179.647 177.584 0.003 0.000 1.157 160 A CA 1.091 53.130 52.037 0.003 0.000 0.689 160 A CB -0.496 18.506 19.000 0.004 0.000 0.787 160 A HN 0.543 nan 8.150 nan 0.000 0.465 161 R N -1.099 119.402 120.500 0.002 0.000 2.397 161 R HA 0.231 4.571 4.340 -0.000 0.000 0.241 161 R C -0.609 175.691 176.300 0.001 0.000 0.914 161 R CA -0.069 56.033 56.100 0.002 0.000 1.071 161 R CB 0.598 30.900 30.300 0.003 0.000 1.116 161 R HN 0.280 nan 8.270 nan 0.000 0.524 162 V N 1.342 121.256 119.914 -0.001 0.000 2.481 162 V HA 0.245 4.365 4.120 -0.000 0.000 0.286 162 V C -0.036 176.056 176.094 -0.003 0.000 1.042 162 V CA -0.453 61.845 62.300 -0.003 0.000 0.928 162 V CB 1.849 33.669 31.823 -0.005 0.000 0.986 162 V HN 0.046 nan 8.190 nan 0.000 0.462 163 D N 1.822 122.221 120.400 -0.003 0.000 2.477 163 D HA 0.325 4.965 4.640 -0.000 0.000 0.234 163 D C 0.774 177.072 176.300 -0.002 0.000 1.048 163 D CA -0.439 53.560 54.000 -0.002 0.000 0.959 163 D CB 2.813 43.613 40.800 -0.000 0.000 1.408 163 D HN 0.469 nan 8.370 nan 0.000 0.496 164 T N 0.576 115.130 114.554 -0.001 0.000 2.833 164 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 164 T C 1.683 176.383 174.700 0.000 0.000 1.054 164 T CA 1.464 63.564 62.100 0.001 0.000 1.135 164 T CB 0.004 68.876 68.868 0.005 0.000 0.869 164 T HN 0.499 nan 8.240 nan 0.000 0.466 165 A N 1.398 124.218 122.820 -0.000 0.000 1.908 165 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 165 A C 2.541 180.125 177.584 -0.001 0.000 1.181 165 A CA 2.087 54.124 52.037 -0.000 0.000 0.627 165 A CB -1.235 17.765 19.000 0.000 0.000 0.818 165 A HN 0.478 nan 8.150 nan 0.000 0.445 166 T N 0.796 115.349 114.554 -0.001 0.000 2.684 166 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 166 T C 1.806 176.504 174.700 -0.003 0.000 1.036 166 T CA 1.590 63.689 62.100 -0.001 0.000 1.148 166 T CB -0.466 68.400 68.868 -0.003 0.000 0.863 166 T HN 0.409 nan 8.240 nan 0.000 0.436 167 L N 0.717 121.937 121.223 -0.006 0.000 2.046 167 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 167 L C 2.696 179.563 176.870 -0.005 0.000 1.077 167 L CA 0.842 55.678 54.840 -0.008 0.000 0.747 167 L CB -0.965 41.088 42.059 -0.009 0.000 0.896 167 L HN 0.138 nan 8.230 nan 0.000 0.432 168 V N 0.422 120.333 119.914 -0.005 0.000 2.261 168 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 168 V C 2.283 178.377 176.094 -0.001 0.000 1.047 168 V CA 2.320 64.616 62.300 -0.007 0.000 1.015 168 V CB -0.544 31.274 31.823 -0.008 0.000 0.642 168 V HN 0.501 nan 8.190 nan 0.000 0.446 169 D N -0.369 120.032 120.400 0.003 0.000 2.133 169 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 169 D C 1.950 178.258 176.300 0.014 0.000 0.997 169 D CA 1.593 55.598 54.000 0.009 0.000 0.840 169 D CB -0.158 40.647 40.800 0.007 0.000 0.947 169 D HN 0.289 nan 8.370 nan 0.000 0.452 170 L N -0.064 121.164 121.223 0.010 0.000 2.017 170 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 170 L C 2.217 179.101 176.870 0.023 0.000 1.073 170 L CA 1.570 56.417 54.840 0.012 0.000 0.745 170 L CB -0.639 41.420 42.059 0.001 0.000 0.894 170 L HN 0.259 nan 8.230 nan 0.000 0.432 171 C N -1.835 117.475 119.300 0.018 0.000 2.422 171 C HA -0.092 4.368 4.460 -0.000 0.000 0.279 171 C C 2.728 177.755 174.990 0.063 0.000 1.305 171 C CA 0.766 59.801 59.018 0.028 0.000 1.757 171 C CB -0.845 26.894 27.740 -0.002 0.000 1.962 171 C HN 0.481 nan 8.230 nan 0.000 0.499 172 V N 0.761 120.706 119.914 0.052 0.000 2.323 172 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 172 V C 2.596 178.756 176.094 0.111 0.000 1.041 172 V CA 1.717 64.069 62.300 0.087 0.000 1.025 172 V CB -0.589 31.264 31.823 0.051 0.000 0.656 172 V HN 0.487 nan 8.190 nan 0.000 0.451 173 R N 0.131 120.671 120.500 0.066 0.000 2.105 173 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 173 R C 2.405 178.737 176.300 0.053 0.000 1.135 173 R CA 1.497 57.627 56.100 0.050 0.000 0.967 173 R CB -0.607 29.711 30.300 0.031 0.000 0.861 173 R HN 0.550 nan 8.270 nan 0.000 0.442 174 A N 1.086 123.947 122.820 0.067 0.000 1.845 174 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 174 A C 1.975 179.612 177.584 0.088 0.000 1.195 174 A CA 1.247 53.324 52.037 0.066 0.000 0.616 174 A CB -0.793 18.248 19.000 0.068 0.000 0.832 174 A HN 0.335 nan 8.150 nan 0.000 0.443 175 F N 0.983 120.927 119.950 -0.011 0.000 2.120 175 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 175 F C 2.193 177.988 175.800 -0.009 0.000 1.095 175 F CA 2.323 60.316 58.000 -0.012 0.000 1.249 175 F CB -0.247 38.745 39.000 -0.015 0.000 0.995 175 F HN 0.393 nan 8.300 nan 0.000 0.480 176 E N -0.529 119.676 120.200 0.008 0.000 2.274 176 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 176 E C 2.151 178.684 176.600 -0.112 0.000 0.996 176 E CA 0.582 56.934 56.400 -0.079 0.000 0.840 176 E CB -0.246 29.465 29.700 0.018 0.000 0.772 176 E HN 0.458 nan 8.360 nan 0.000 0.491 177 A N 0.739 123.511 122.820 -0.079 0.000 2.168 177 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 177 A C 1.299 178.819 177.584 -0.106 0.000 1.152 177 A CA 1.046 53.042 52.037 -0.069 0.000 0.716 177 A CB 0.226 19.207 19.000 -0.032 0.000 0.794 177 A HN 0.153 nan 8.150 nan 0.000 0.465 178 A N -0.546 122.163 122.820 -0.184 0.000 3.277 178 A HA 0.538 4.858 4.320 -0.000 0.000 0.281 178 A C -2.081 175.251 177.584 -0.420 0.000 1.179 178 A CA -0.434 51.475 52.037 -0.213 0.000 0.879 178 A CB 0.369 19.292 19.000 -0.128 0.000 1.374 178 A HN 0.088 nan 8.150 nan 0.000 0.590 179 P HA -0.105 nan 4.420 nan 0.000 0.236 179 P C 0.240 177.232 177.300 -0.514 0.000 1.172 179 P CA 0.957 63.548 63.100 -0.849 0.000 0.759 179 P CB -0.009 31.417 31.700 -0.455 0.000 0.843 180 D N -1.402 118.826 120.400 -0.287 0.000 2.340 180 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 180 D C 0.038 176.308 176.300 -0.050 0.000 1.039 180 D CA -0.021 53.907 54.000 -0.120 0.000 0.866 180 D CB -0.065 40.682 40.800 -0.087 0.000 0.913 180 D HN 0.048 nan 8.370 nan 0.000 0.523 181 S N 1.179 116.849 115.700 -0.049 0.000 2.584 181 S HA 0.075 4.545 4.470 -0.000 0.000 0.273 181 S C 0.696 175.409 174.600 0.189 0.000 1.311 181 S CA -0.617 57.633 58.200 0.084 0.000 1.034 181 S CB 1.789 65.063 63.200 0.123 0.000 0.939 181 S HN 0.082 nan 8.310 nan 0.000 0.513 182 D N 0.909 121.376 120.400 0.112 0.000 2.323 182 D HA 0.223 4.863 4.640 -0.000 0.000 0.209 182 D C 0.933 177.270 176.300 0.062 0.000 0.973 182 D CA 0.560 54.609 54.000 0.082 0.000 0.874 182 D CB 0.258 41.080 40.800 0.037 0.000 0.930 182 D HN 0.663 nan 8.370 nan 0.000 0.521 183 G N -0.278 108.570 108.800 0.080 0.000 2.495 183 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 183 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 183 G C -1.796 173.130 174.900 0.042 0.000 1.397 183 G CA -0.787 44.324 45.100 0.018 0.000 0.790 183 G HN 0.007 nan 8.290 nan 0.000 0.486 184 I N 0.171 120.736 120.570 -0.007 0.000 2.533 184 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 184 I C -1.085 175.023 176.117 -0.015 0.000 1.056 184 I CA -0.843 60.462 61.300 0.009 0.000 1.057 184 I CB 2.297 40.295 38.000 -0.002 0.000 1.240 184 I HN 0.368 nan 8.210 nan 0.000 0.423 185 L N 7.491 128.716 121.223 0.002 0.000 2.259 185 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 185 L C -0.989 175.879 176.870 -0.003 0.000 1.051 185 L CA -0.347 54.491 54.840 -0.003 0.000 0.824 185 L CB 0.992 43.056 42.059 0.009 0.000 1.206 185 L HN 0.494 nan 8.230 nan 0.000 0.429 186 L N 4.876 126.092 121.223 -0.011 0.000 2.265 186 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 186 L C -0.056 176.809 176.870 -0.008 0.000 1.058 186 L CA 0.834 55.666 54.840 -0.013 0.000 0.809 186 L CB 1.106 43.156 42.059 -0.015 0.000 1.179 186 L HN 0.755 nan 8.230 nan 0.000 0.429 190 G N 0.021 108.814 108.800 -0.011 0.000 2.986 190 G HA2 0.482 4.442 3.960 -0.000 0.000 0.213 190 G HA3 0.482 4.442 3.960 -0.000 0.000 0.213 190 G C 0.091 174.987 174.900 -0.007 0.000 1.156 190 G CA 0.417 45.514 45.100 -0.006 0.000 0.763 190 G HN 0.523 nan 8.290 nan 0.000 0.547 191 L N -0.077 121.139 121.223 -0.012 0.000 2.415 191 L HA 0.573 4.913 4.340 -0.000 0.000 0.256 191 L C -0.812 176.048 176.870 -0.016 0.000 1.010 191 L CA -0.898 53.935 54.840 -0.012 0.000 0.826 191 L CB 1.998 44.050 42.059 -0.013 0.000 1.405 191 L HN -0.087 nan 8.230 nan 0.000 0.410 192 L N 2.111 123.321 121.223 -0.022 0.000 2.455 192 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 192 L C 1.006 177.858 176.870 -0.030 0.000 1.174 192 L CA 0.477 55.296 54.840 -0.036 0.000 0.869 192 L CB 0.837 42.867 42.059 -0.049 0.000 1.130 192 L HN 0.894 nan 8.230 nan 0.000 0.474 193 T N -1.113 113.422 114.554 -0.031 0.000 2.971 193 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 193 T C 1.596 176.296 174.700 -0.001 0.000 1.022 193 T CA -0.279 61.814 62.100 -0.010 0.000 0.980 193 T CB 0.178 69.048 68.868 0.003 0.000 1.044 193 T HN 0.421 nan 8.240 nan 0.000 0.501 194 L N 1.512 122.711 121.223 -0.042 0.000 2.051 194 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 194 L C 1.932 178.853 176.870 0.085 0.000 1.076 194 L CA 2.059 56.869 54.840 -0.050 0.000 0.758 194 L CB -0.551 41.313 42.059 -0.325 0.000 0.890 194 L HN 0.312 nan 8.230 nan 0.000 0.433 195 D N -0.619 119.820 120.400 0.066 0.000 2.312 195 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 195 D C 2.025 178.367 176.300 0.071 0.000 0.964 195 D CA 1.028 55.096 54.000 0.112 0.000 0.877 195 D CB 0.261 41.105 40.800 0.072 0.000 0.924 195 D HN 0.306 nan 8.370 nan 0.000 0.515 196 A N 0.181 123.028 122.820 0.044 0.000 2.067 196 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 196 A C 2.194 179.788 177.584 0.017 0.000 1.156 196 A CA 0.243 52.293 52.037 0.021 0.000 0.683 196 A CB -0.287 18.718 19.000 0.008 0.000 0.808 196 A HN 0.139 nan 8.150 nan 0.000 0.455 197 I N 0.687 121.283 120.570 0.044 0.000 2.110 197 I HA -0.124 4.046 4.170 -0.000 0.000 0.236 197 I C -0.306 175.809 176.117 -0.004 0.000 1.068 197 I CA 1.353 62.666 61.300 0.022 0.000 1.333 197 I CB -1.137 36.902 38.000 0.065 0.000 1.054 197 I HN 0.205 nan 8.210 nan 0.000 0.402 198 P HA -0.192 nan 4.420 nan 0.000 0.220 198 P C 1.255 178.530 177.300 -0.042 0.000 1.148 198 P CA 1.620 64.703 63.100 -0.028 0.000 0.803 198 P CB 0.024 31.699 31.700 -0.042 0.000 0.782 199 E N 0.920 121.105 120.200 -0.026 0.000 2.152 199 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 199 E C 1.901 178.473 176.600 -0.046 0.000 0.983 199 E CA 0.941 57.321 56.400 -0.032 0.000 0.818 199 E CB -1.164 28.526 29.700 -0.017 0.000 0.758 199 E HN 0.115 nan 8.360 nan 0.000 0.467 200 V N -1.184 118.698 119.914 -0.052 0.000 2.591 200 V HA -0.049 4.071 4.120 -0.000 0.000 0.249 200 V C 1.761 177.785 176.094 -0.117 0.000 1.053 200 V CA 1.731 63.985 62.300 -0.078 0.000 1.068 200 V CB -0.394 31.385 31.823 -0.074 0.000 0.689 200 V HN 0.157 nan 8.190 nan 0.000 0.462 201 E N 0.488 120.623 120.200 -0.109 0.000 2.072 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 201 E C 2.399 178.933 176.600 -0.111 0.000 0.982 201 E CA 1.108 57.432 56.400 -0.127 0.000 0.803 201 E CB -0.284 29.348 29.700 -0.114 0.000 0.755 201 E HN 0.553 nan 8.360 nan 0.000 0.453 202 R N 1.457 121.906 120.500 -0.085 0.000 2.096 202 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 202 R C 2.134 178.391 176.300 -0.072 0.000 1.139 202 R CA 1.575 57.633 56.100 -0.071 0.000 0.952 202 R CB -0.096 30.170 30.300 -0.057 0.000 0.854 202 R HN 0.084 nan 8.270 nan 0.000 0.436 203 R N -0.480 119.975 120.500 -0.075 0.000 2.092 203 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 203 R C 1.857 178.098 176.300 -0.099 0.000 1.119 203 R CA 1.061 57.119 56.100 -0.071 0.000 0.970 203 R CB -0.026 30.240 30.300 -0.056 0.000 0.864 203 R HN 0.177 nan 8.270 nan 0.000 0.440 204 L N -1.687 119.434 121.223 -0.169 0.000 2.575 204 L HA 0.299 4.639 4.340 -0.000 0.000 0.228 204 L C 0.828 177.526 176.870 -0.285 0.000 1.075 204 L CA 0.921 55.584 54.840 -0.294 0.000 0.867 204 L CB 0.153 41.889 42.059 -0.539 0.000 1.097 204 L HN 0.378 nan 8.230 nan 0.000 0.485 205 G N 0.582 109.262 108.800 -0.200 0.000 2.298 205 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.287 205 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.287 205 G C -0.184 174.615 174.900 -0.168 0.000 1.075 205 G CA 0.500 45.513 45.100 -0.145 0.000 0.960 205 G HN 0.223 nan 8.290 nan 0.000 0.502 206 V N 0.922 120.709 119.914 -0.213 0.000 2.950 206 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 206 V C -2.308 173.673 176.094 -0.189 0.000 1.297 206 V CA -1.219 60.958 62.300 -0.206 0.000 0.962 206 V CB 2.880 34.499 31.823 -0.340 0.000 1.081 206 V HN 0.225 nan 8.190 nan 0.000 0.432 207 P HA 0.345 nan 4.420 nan 0.000 0.278 207 P C -1.026 176.186 177.300 -0.147 0.000 1.238 207 P CA -0.036 62.976 63.100 -0.148 0.000 0.794 207 P CB 1.554 33.170 31.700 -0.139 0.000 0.955 208 V N 3.599 123.416 119.914 -0.161 0.000 2.459 208 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 208 V C 0.405 176.385 176.094 -0.189 0.000 1.029 208 V CA -0.832 61.384 62.300 -0.139 0.000 0.874 208 V CB 1.967 33.724 31.823 -0.110 0.000 0.985 208 V HN 0.473 nan 8.190 nan 0.000 0.438 209 V N 3.868 123.691 119.914 -0.152 0.000 2.328 209 V HA 0.604 4.724 4.120 -0.000 0.000 0.278 209 V C 0.164 176.215 176.094 -0.072 0.000 1.021 209 V CA 0.085 62.281 62.300 -0.172 0.000 0.838 209 V CB 1.412 33.138 31.823 -0.161 0.000 0.999 209 V HN 0.880 nan 8.190 nan 0.000 0.447 210 S N 4.251 119.928 115.700 -0.039 0.000 2.489 210 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 210 S C 1.478 176.134 174.600 0.093 0.000 1.230 210 S CA 0.068 58.289 58.200 0.035 0.000 1.053 210 S CB 1.316 64.551 63.200 0.058 0.000 0.955 210 S HN 1.414 nan 8.310 nan 0.000 0.488 211 S N 4.191 119.942 115.700 0.086 0.000 2.402 211 S HA -0.080 4.389 4.470 -0.000 0.000 0.229 211 S C 1.839 176.530 174.600 0.151 0.000 1.021 211 S CA 1.228 59.503 58.200 0.124 0.000 0.974 211 S CB -0.524 62.745 63.200 0.115 0.000 0.800 211 S HN 0.619 nan 8.310 nan 0.000 0.484 212 S N 3.453 119.225 115.700 0.120 0.000 2.343 212 S HA 0.018 4.488 4.470 -0.000 0.000 0.219 212 S C -0.389 174.294 174.600 0.140 0.000 1.033 212 S CA 1.388 59.654 58.200 0.109 0.000 1.014 212 S CB -1.296 61.938 63.200 0.057 0.000 0.915 212 S HN 0.585 nan 8.310 nan 0.000 0.435 213 P HA 0.056 nan 4.420 nan 0.000 0.219 213 P C 1.244 178.731 177.300 0.313 0.000 1.150 213 P CA 1.306 64.466 63.100 0.101 0.000 0.814 213 P CB -0.125 31.573 31.700 -0.004 0.000 0.787 214 A N 0.695 123.797 122.820 0.469 0.000 1.933 214 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 214 A C 2.611 180.536 177.584 0.568 0.000 1.175 214 A CA 2.044 54.436 52.037 0.591 0.000 0.628 214 A CB -1.967 17.243 19.000 0.350 0.000 0.814 214 A HN 0.289 nan 8.150 nan 0.000 0.444 215 G N -1.347 107.668 108.800 0.359 0.000 2.440 215 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 215 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 215 G C 1.447 176.476 174.900 0.215 0.000 1.154 215 G CA 1.181 46.429 45.100 0.247 0.000 0.767 215 G HN 0.437 nan 8.290 nan 0.000 0.552 216 F N -0.002 120.019 119.950 0.119 0.000 2.113 216 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 216 F C 2.392 178.236 175.800 0.073 0.000 1.103 216 F CA 1.550 59.573 58.000 0.038 0.000 1.248 216 F CB -0.368 38.631 39.000 -0.001 0.000 0.999 216 F HN 0.315 nan 8.300 nan 0.000 0.475 217 W N 1.428 122.917 121.300 0.315 0.000 2.318 217 W HA -0.297 4.363 4.660 -0.000 0.000 0.313 217 W C 2.194 178.804 176.519 0.152 0.000 1.221 217 W CA 2.258 59.791 57.345 0.314 0.000 1.266 217 W CB -0.808 28.926 29.460 0.458 0.000 1.150 217 W HN 0.195 nan 8.180 nan 0.000 0.496 218 D N 0.054 120.468 120.400 0.023 0.000 2.117 218 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 218 D C 2.290 178.426 176.300 -0.273 0.000 0.987 218 D CA 2.433 56.235 54.000 -0.330 0.000 0.829 218 D CB -0.602 40.198 40.800 0.000 0.000 0.961 218 D HN 0.160 nan 8.370 nan 0.000 0.460 219 A N -0.107 122.597 122.820 -0.194 0.000 1.933 219 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 219 A C 2.490 179.893 177.584 -0.301 0.000 1.175 219 A CA 1.651 53.540 52.037 -0.247 0.000 0.628 219 A CB -0.838 17.974 19.000 -0.313 0.000 0.814 219 A HN 0.223 nan 8.150 nan 0.000 0.444 220 V N 0.189 119.885 119.914 -0.363 0.000 2.255 220 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 220 V C 2.591 178.519 176.094 -0.276 0.000 1.051 220 V CA 2.347 64.428 62.300 -0.366 0.000 1.018 220 V CB -0.963 30.533 31.823 -0.545 0.000 0.641 220 V HN 0.564 nan 8.190 nan 0.000 0.445 221 R N -0.215 120.086 120.500 -0.332 0.000 2.112 221 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 221 R C 2.341 178.519 176.300 -0.203 0.000 1.137 221 R CA 1.837 57.765 56.100 -0.287 0.000 0.944 221 R CB -0.653 29.392 30.300 -0.426 0.000 0.857 221 R HN 0.398 nan 8.270 nan 0.000 0.435 222 L N 0.140 121.239 121.223 -0.205 0.000 2.083 222 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 222 L C 2.562 179.358 176.870 -0.124 0.000 1.083 222 L CA 1.095 55.848 54.840 -0.146 0.000 0.752 222 L CB -0.485 41.493 42.059 -0.135 0.000 0.899 222 L HN 0.310 nan 8.230 nan 0.000 0.433 223 A N -0.711 122.024 122.820 -0.143 0.000 2.125 223 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 223 A C 1.938 179.470 177.584 -0.088 0.000 1.156 223 A CA 1.331 53.299 52.037 -0.116 0.000 0.671 223 A CB -0.659 18.259 19.000 -0.136 0.000 0.794 223 A HN 0.609 nan 8.150 nan 0.000 0.459 224 G N -2.072 106.675 108.800 -0.088 0.000 2.253 224 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.251 224 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.251 224 G C 0.945 175.817 174.900 -0.046 0.000 0.998 224 G CA 0.339 45.403 45.100 -0.060 0.000 0.621 224 G HN 1.670 nan 8.290 nan 0.000 0.524 225 G N 0.756 109.524 108.800 -0.054 0.000 2.138 225 G HA2 0.491 4.451 3.960 -0.000 0.000 0.256 225 G HA3 0.491 4.451 3.960 -0.000 0.000 0.256 225 G C 1.116 176.007 174.900 -0.015 0.000 1.141 225 G CA 0.555 45.637 45.100 -0.031 0.000 0.967 225 G HN 1.403 nan 8.290 nan 0.000 0.435 226 G N 1.740 110.548 108.800 0.014 0.000 3.234 226 G HA2 0.387 4.347 3.960 -0.000 0.000 0.221 226 G HA3 0.387 4.347 3.960 -0.000 0.000 0.221 226 G C 0.944 175.895 174.900 0.084 0.000 1.229 226 G CA 0.502 45.626 45.100 0.039 0.000 0.909 226 G HN 1.065 nan 8.290 nan 0.000 0.510 227 A N 0.621 123.502 122.820 0.101 0.000 2.511 227 A HA 0.504 4.824 4.320 -0.000 0.000 0.242 227 A C 0.403 178.180 177.584 0.321 0.000 1.069 227 A CA 0.121 52.276 52.037 0.196 0.000 0.763 227 A CB 0.324 19.454 19.000 0.216 0.000 1.001 227 A HN 0.456 nan 8.150 nan 0.000 0.498 228 K N 1.905 122.475 120.400 0.283 0.000 2.259 228 K HA 0.661 4.980 4.320 -0.000 0.000 0.252 228 K C -0.048 176.616 176.600 0.106 0.000 0.936 228 K CA -0.390 56.046 56.287 0.248 0.000 0.810 228 K CB 1.970 34.561 32.500 0.151 0.000 1.143 228 K HN 0.740 nan 8.250 nan 0.000 0.427 229 A N 2.078 124.894 122.820 -0.006 0.000 2.406 229 A HA 0.213 4.533 4.320 -0.000 0.000 0.243 229 A C -0.066 177.410 177.584 -0.179 0.000 1.082 229 A CA -0.375 51.415 52.037 -0.412 0.000 0.786 229 A CB 0.194 19.036 19.000 -0.264 0.000 1.029 229 A HN 0.532 nan 8.150 nan 0.000 0.495 230 R N 1.081 121.454 120.500 -0.211 0.000 2.590 230 R HA 0.263 4.603 4.340 -0.000 0.000 0.274 230 R C -2.333 174.002 176.300 0.058 0.000 1.061 230 R CA -1.921 54.160 56.100 -0.031 0.000 1.081 230 R CB -0.494 29.821 30.300 0.025 0.000 0.984 230 R HN 0.569 nan 8.270 nan 0.000 0.448 231 P HA 0.194 nan 4.420 nan 0.000 0.277 231 P C 0.265 177.468 177.300 -0.162 0.000 1.240 231 P CA -0.110 62.976 63.100 -0.023 0.000 0.798 231 P CB 0.939 32.616 31.700 -0.038 0.000 0.979 232 G N 0.567 109.245 108.800 -0.203 0.000 2.184 232 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 232 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 232 G C -0.134 174.438 174.900 -0.548 0.000 0.995 232 G CA -0.380 44.476 45.100 -0.407 0.000 0.651 232 G HN 0.500 nan 8.290 nan 0.000 0.511 233 Y N 1.087 121.403 120.300 0.026 0.000 2.736 233 Y HA 0.505 5.055 4.550 -0.000 0.000 0.293 233 Y C 1.274 177.212 175.900 0.063 0.000 1.062 233 Y CA 0.217 58.356 58.100 0.064 0.000 1.247 233 Y CB 0.810 39.335 38.460 0.108 0.000 1.200 233 Y HN 1.056 nan 8.280 nan 0.000 0.552 234 G N -0.061 108.765 108.800 0.043 0.000 2.555 234 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 234 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 234 G C 0.113 174.938 174.900 -0.126 0.000 1.275 234 G CA -0.520 44.538 45.100 -0.069 0.000 0.871 234 G HN 0.295 nan 8.290 nan 0.000 0.603 235 R N -0.282 120.118 120.500 -0.167 0.000 2.083 235 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 235 R C 2.799 178.976 176.300 -0.204 0.000 1.137 235 R CA 2.331 58.340 56.100 -0.152 0.000 0.951 235 R CB -0.394 29.823 30.300 -0.139 0.000 0.851 235 R HN 0.659 nan 8.270 nan 0.000 0.434 236 L N 0.248 121.243 121.223 -0.380 0.000 1.978 236 L HA -0.210 4.130 4.340 -0.000 0.000 0.218 236 L C 1.883 178.499 176.870 -0.423 0.000 1.075 236 L CA 1.962 56.467 54.840 -0.558 0.000 0.767 236 L CB -0.676 40.775 42.059 -1.014 0.000 0.890 236 L HN 0.247 nan 8.230 nan 0.000 0.434 237 F N -0.958 118.867 119.950 -0.209 0.000 2.325 237 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 237 F C 2.229 178.013 175.800 -0.027 0.000 1.090 237 F CA 0.367 58.292 58.000 -0.124 0.000 1.392 237 F CB -0.412 38.537 39.000 -0.085 0.000 1.053 237 F HN 0.166 nan 8.300 nan 0.000 0.521 238 D N 0.600 121.060 120.400 0.101 0.000 2.104 238 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 238 D C 0.482 176.822 176.300 0.067 0.000 0.994 238 D CA 1.103 55.138 54.000 0.059 0.000 0.830 238 D CB -0.483 40.319 40.800 0.004 0.000 0.959 238 D HN 0.332 nan 8.370 nan 0.000 0.452 239 E N 1.048 121.279 120.200 0.052 0.000 1.944 239 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 239 E C 0.139 176.844 176.600 0.174 0.000 1.195 239 E CA -0.141 56.309 56.400 0.083 0.000 0.926 239 E CB 0.583 30.312 29.700 0.049 0.000 1.051 239 E HN -0.028 nan 8.360 nan 0.000 0.404 240 S N 0.000 115.815 115.700 0.191 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.364 58.200 0.273 0.000 1.107 240 S CB 0.000 63.371 63.200 0.285 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517