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 3o06_1_B DATA FIRST_RESID 16 DATA SEQUENCE LKGGVIMDVV TPEQAKIAEK SGACAVMALE SIPADMRKSG KVCRMSDPKM DATA SEQUENCE IKDIMNSVSI PVMAKVRIGH FVEAQIIEAL EVDYIDESEV LTPADWTHHI DATA SEQUENCE EKDKFKVPFV CGAKDLGEAL RRINEGAAMI RTKGEAGTGD VSEAVKHIRR DATA SEQUENCE ITEEIKACQQ LKSEDDIAKV AEEMRVPVSL LKDVLEKGKL PVVNFAAGGV DATA SEQUENCE ATPADAALLM QLGCDGVFVG SGIFKSSNPV RLATAVVEAT THFDNPSKLL DATA SEQUENCE EVSSDLGE 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 177.031 176.870 0.268 0.000 1.165 16 L CA 0.000 54.901 54.840 0.101 0.000 0.813 16 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 17 K N 1.766 122.294 120.400 0.213 0.000 2.489 17 K HA 0.312 4.633 4.320 0.002 0.000 0.278 17 K C 1.339 177.941 176.600 0.002 0.000 1.000 17 K CA 1.438 57.807 56.287 0.136 0.000 1.012 17 K CB 0.431 32.992 32.500 0.103 0.000 0.903 17 K HN 0.261 nan 8.250 nan 0.000 0.485 18 G N 2.046 110.768 108.800 -0.130 0.000 2.143 18 G HA2 -0.214 3.747 3.960 0.002 0.000 0.249 18 G HA3 -0.214 3.747 3.960 0.002 0.000 0.249 18 G C 0.210 175.024 174.900 -0.145 0.000 0.981 18 G CA 0.003 45.024 45.100 -0.132 0.000 0.665 18 G HN 0.984 nan 8.290 nan 0.000 0.528 19 G N -1.669 107.028 108.800 -0.171 0.000 2.568 19 G HA2 0.763 4.724 3.960 0.002 0.000 0.313 19 G HA3 0.763 4.724 3.960 0.002 0.000 0.313 19 G C -0.822 174.012 174.900 -0.110 0.000 1.227 19 G CA -0.194 44.856 45.100 -0.084 0.000 0.979 19 G HN 0.931 nan 8.290 nan 0.000 0.486 20 V N 0.559 120.434 119.914 -0.065 0.000 2.495 20 V HA 0.457 4.578 4.120 0.002 0.000 0.298 20 V C -0.368 175.677 176.094 -0.081 0.000 1.031 20 V CA -0.501 61.755 62.300 -0.073 0.000 0.871 20 V CB 1.441 33.231 31.823 -0.054 0.000 0.988 20 V HN 0.557 nan 8.190 nan 0.000 0.432 21 I N 5.391 125.864 120.570 -0.163 0.000 2.354 21 I HA 0.507 4.678 4.170 0.002 0.000 0.292 21 I C -0.133 175.967 176.117 -0.029 0.000 0.989 21 I CA -0.197 60.988 61.300 -0.192 0.000 1.188 21 I CB 1.555 39.225 38.000 -0.550 0.000 1.342 21 I HN 0.421 nan 8.210 nan 0.000 0.457 22 M N 4.405 124.030 119.600 0.041 0.000 2.364 22 M HA 0.372 4.853 4.480 0.002 0.000 0.334 22 M C -1.107 175.284 176.300 0.152 0.000 1.107 22 M CA -0.943 54.431 55.300 0.122 0.000 0.988 22 M CB 1.630 34.319 32.600 0.149 0.000 1.673 22 M HN 0.360 nan 8.290 nan 0.000 0.441 23 D N 2.837 123.345 120.400 0.180 0.000 2.425 23 D HA 0.329 4.970 4.640 0.002 0.000 0.247 23 D C -0.522 175.862 176.300 0.140 0.000 1.147 23 D CA 0.178 54.266 54.000 0.146 0.000 0.879 23 D CB 0.888 41.768 40.800 0.135 0.000 1.179 23 D HN 0.409 nan 8.370 nan 0.000 0.456 24 V N 0.025 119.962 119.914 0.038 0.000 2.789 24 V HA 0.543 4.665 4.120 0.002 0.000 0.311 24 V C 0.505 176.538 176.094 -0.101 0.000 1.073 24 V CA -0.878 61.369 62.300 -0.088 0.000 0.921 24 V CB 1.772 33.537 31.823 -0.096 0.000 1.009 24 V HN 0.303 nan 8.190 nan 0.000 0.426 25 V N 0.224 120.036 119.914 -0.170 0.000 3.605 25 V HA 0.482 4.603 4.120 0.002 0.000 0.284 25 V C 0.621 176.645 176.094 -0.116 0.000 1.386 25 V CA 1.057 63.289 62.300 -0.113 0.000 1.053 25 V CB -0.311 31.460 31.823 -0.086 0.000 0.857 25 V HN 1.341 nan 8.190 nan 0.000 0.436 26 T N -4.504 109.956 114.554 -0.157 0.000 2.864 26 T HA 0.604 4.955 4.350 0.002 0.000 0.299 26 T C -2.445 172.188 174.700 -0.112 0.000 1.166 26 T CA -1.259 60.769 62.100 -0.119 0.000 1.007 26 T CB 1.679 70.476 68.868 -0.119 0.000 1.219 26 T HN -0.093 nan 8.240 nan 0.000 0.506 27 P HA -0.094 nan 4.420 nan 0.000 0.216 27 P C 1.420 178.684 177.300 -0.061 0.000 1.153 27 P CA 1.146 64.213 63.100 -0.056 0.000 0.858 27 P CB 0.127 31.805 31.700 -0.037 0.000 0.789 28 E N -0.389 119.768 120.200 -0.072 0.000 2.150 28 E HA -0.156 4.195 4.350 0.002 0.000 0.193 28 E C 2.110 178.658 176.600 -0.086 0.000 0.985 28 E CA 0.949 57.314 56.400 -0.058 0.000 0.814 28 E CB -0.433 29.240 29.700 -0.044 0.000 0.752 28 E HN 0.468 nan 8.360 nan 0.000 0.466 29 Q N 0.322 119.995 119.800 -0.210 0.000 2.079 29 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 29 Q C 2.241 178.147 176.000 -0.157 0.000 0.974 29 Q CA 1.286 56.837 55.803 -0.421 0.000 0.840 29 Q CB -0.194 28.031 28.738 -0.854 0.000 0.898 29 Q HN 0.211 nan 8.270 nan 0.000 0.430 30 A N 1.741 124.498 122.820 -0.104 0.000 1.892 30 A HA -0.266 4.055 4.320 0.002 0.000 0.218 30 A C 1.967 179.567 177.584 0.027 0.000 1.188 30 A CA 1.795 53.823 52.037 -0.014 0.000 0.631 30 A CB -0.423 18.563 19.000 -0.023 0.000 0.822 30 A HN 0.205 nan 8.150 nan 0.000 0.447 31 K N -0.745 119.664 120.400 0.014 0.000 2.097 31 K HA -0.038 4.283 4.320 0.002 0.000 0.206 31 K C 1.850 178.487 176.600 0.062 0.000 1.049 31 K CA 1.430 57.735 56.287 0.030 0.000 0.933 31 K CB -0.348 32.162 32.500 0.017 0.000 0.717 31 K HN 0.562 nan 8.250 nan 0.000 0.442 32 I N 0.957 121.586 120.570 0.098 0.000 2.226 32 I HA -0.286 3.885 4.170 0.002 0.000 0.245 32 I C 2.490 178.710 176.117 0.172 0.000 1.100 32 I CA 1.021 62.417 61.300 0.161 0.000 1.374 32 I CB -0.358 37.820 38.000 0.297 0.000 1.057 32 I HN 0.153 nan 8.210 nan 0.000 0.413 33 A N 0.315 123.263 122.820 0.213 0.000 1.877 33 A HA -0.279 4.042 4.320 0.002 0.000 0.216 33 A C 2.324 179.959 177.584 0.084 0.000 1.186 33 A CA 2.042 54.180 52.037 0.169 0.000 0.620 33 A CB -0.649 18.459 19.000 0.181 0.000 0.822 33 A HN 0.509 nan 8.150 nan 0.000 0.443 34 E N 0.404 120.644 120.200 0.067 0.000 2.047 34 E HA -0.250 4.101 4.350 0.002 0.000 0.191 34 E C 1.957 178.579 176.600 0.036 0.000 0.987 34 E CA 1.555 57.980 56.400 0.041 0.000 0.799 34 E CB -0.177 29.542 29.700 0.032 0.000 0.752 34 E HN 0.742 nan 8.360 nan 0.000 0.449 35 K N -0.288 120.137 120.400 0.042 0.000 2.362 35 K HA 0.049 4.371 4.320 0.002 0.000 0.200 35 K C 1.864 178.482 176.600 0.030 0.000 1.046 35 K CA 1.315 57.622 56.287 0.034 0.000 0.952 35 K CB 0.135 32.655 32.500 0.033 0.000 0.753 35 K HN -0.125 nan 8.250 nan 0.000 0.466 36 S N -0.131 115.589 115.700 0.033 0.000 2.489 36 S HA 0.117 4.589 4.470 0.002 0.000 0.228 36 S C 1.213 175.821 174.600 0.013 0.000 0.995 36 S CA 0.678 58.890 58.200 0.019 0.000 0.934 36 S CB 0.166 63.373 63.200 0.011 0.000 0.771 36 S HN 0.776 nan 8.310 nan 0.000 0.522 37 G N 0.648 109.458 108.800 0.016 0.000 2.192 37 G HA2 -0.095 3.866 3.960 0.002 0.000 0.193 37 G HA3 -0.095 3.866 3.960 0.002 0.000 0.193 37 G C 0.179 175.080 174.900 0.003 0.000 0.999 37 G CA -0.228 44.877 45.100 0.008 0.000 0.659 37 G HN 0.764 nan 8.290 nan 0.000 0.503 38 A N -0.499 122.326 122.820 0.009 0.000 2.561 38 A HA 0.416 4.737 4.320 0.002 0.000 0.234 38 A C 1.709 179.290 177.584 -0.005 0.000 1.055 38 A CA 0.987 53.024 52.037 0.001 0.000 0.756 38 A CB 0.173 19.183 19.000 0.017 0.000 0.986 38 A HN 1.058 nan 8.150 nan 0.000 0.505 39 C N 1.288 120.576 119.300 -0.020 0.000 2.495 39 C HA 0.499 4.960 4.460 0.002 0.000 0.275 39 C C 1.405 176.377 174.990 -0.030 0.000 1.392 39 C CA 1.094 60.101 59.018 -0.019 0.000 1.766 39 C CB -1.476 26.255 27.740 -0.014 0.000 1.933 39 C HN 1.084 nan 8.230 nan 0.000 0.519 40 A N -0.681 122.110 122.820 -0.049 0.000 2.601 40 A HA 0.641 4.962 4.320 0.002 0.000 0.291 40 A C -1.071 176.494 177.584 -0.033 0.000 1.075 40 A CA -0.079 51.927 52.037 -0.051 0.000 0.671 40 A CB 0.630 19.558 19.000 -0.119 0.000 1.277 40 A HN 0.590 nan 8.150 nan 0.000 0.417 41 V N -1.787 118.123 119.914 -0.006 0.000 2.960 41 V HA 0.935 5.056 4.120 0.002 0.000 0.315 41 V C -0.418 175.693 176.094 0.029 0.000 1.087 41 V CA -0.795 61.517 62.300 0.020 0.000 0.982 41 V CB 1.761 33.603 31.823 0.031 0.000 1.039 41 V HN 1.416 nan 8.190 nan 0.000 0.437 42 M N 3.666 123.300 119.600 0.057 0.000 2.125 42 M HA 0.848 5.329 4.480 0.002 0.000 0.321 42 M C -0.264 176.058 176.300 0.037 0.000 0.983 42 M CA -0.412 54.927 55.300 0.064 0.000 0.934 42 M CB 0.790 33.466 32.600 0.126 0.000 1.542 42 M HN 1.241 nan 8.290 nan 0.000 0.424 43 A N 6.899 129.728 122.820 0.014 0.000 2.362 43 A HA 0.764 5.085 4.320 0.002 0.000 0.276 43 A C -0.911 176.667 177.584 -0.010 0.000 1.153 43 A CA -0.545 51.488 52.037 -0.005 0.000 0.813 43 A CB -0.051 18.941 19.000 -0.014 0.000 1.081 43 A HN 1.183 nan 8.150 nan 0.000 0.507 44 L N -0.450 120.763 121.223 -0.016 0.000 2.582 44 L HA 0.570 4.911 4.340 0.002 0.000 0.257 44 L C 0.182 177.038 176.870 -0.025 0.000 0.974 44 L CA -0.816 54.012 54.840 -0.019 0.000 0.851 44 L CB 1.348 43.401 42.059 -0.011 0.000 1.424 44 L HN 0.614 nan 8.230 nan 0.000 0.412 45 E N 0.975 121.159 120.200 -0.026 0.000 2.001 45 E HA 0.001 4.353 4.350 0.002 0.000 0.193 45 E C 0.437 177.025 176.600 -0.021 0.000 0.994 45 E CA 1.796 58.181 56.400 -0.026 0.000 0.815 45 E CB 0.126 29.811 29.700 -0.026 0.000 0.770 45 E HN 0.736 nan 8.360 nan 0.000 0.453 46 S N -0.679 115.012 115.700 -0.015 0.000 2.677 46 S HA 0.437 4.908 4.470 0.002 0.000 0.290 46 S C -0.097 174.504 174.600 0.001 0.000 1.124 46 S CA -0.710 57.486 58.200 -0.007 0.000 1.017 46 S CB 0.918 64.115 63.200 -0.005 0.000 1.215 46 S HN 0.311 nan 8.310 nan 0.000 0.524 47 I N -0.445 120.131 120.570 0.009 0.000 2.782 47 I HA 0.392 4.563 4.170 0.002 0.000 0.279 47 I C -2.702 173.424 176.117 0.015 0.000 1.247 47 I CA -2.096 59.215 61.300 0.018 0.000 1.062 47 I CB -0.025 37.995 38.000 0.033 0.000 1.421 47 I HN 0.280 nan 8.210 nan 0.000 0.558 48 P HA -0.452 nan 4.420 nan 0.000 0.228 48 P C 1.637 178.944 177.300 0.012 0.000 0.798 48 P CA 3.580 66.684 63.100 0.006 0.000 1.070 48 P CB -0.073 31.631 31.700 0.007 0.000 0.714 49 A N -0.820 122.009 122.820 0.016 0.000 2.259 49 A HA -0.462 3.859 4.320 0.002 0.000 0.287 49 A C 1.992 179.586 177.584 0.016 0.000 3.655 49 A CA 3.594 55.642 52.037 0.018 0.000 1.024 49 A CB -2.125 16.888 19.000 0.021 0.000 0.527 49 A HN 0.385 nan 8.150 nan 0.000 0.443 50 D N -1.377 119.033 120.400 0.016 0.000 2.346 50 D HA -0.197 4.444 4.640 0.002 0.000 0.202 50 D C 1.821 178.128 176.300 0.012 0.000 1.007 50 D CA 1.915 55.923 54.000 0.014 0.000 0.923 50 D CB -0.148 40.660 40.800 0.013 0.000 0.891 50 D HN 0.544 nan 8.370 nan 0.000 0.460 51 M N -1.478 118.130 119.600 0.012 0.000 2.545 51 M HA 0.092 4.574 4.480 0.002 0.000 0.264 51 M C 2.103 178.412 176.300 0.016 0.000 1.155 51 M CA 0.235 55.542 55.300 0.012 0.000 1.162 51 M CB 0.086 32.691 32.600 0.009 0.000 1.330 51 M HN -0.109 nan 8.290 nan 0.000 0.479 52 R N 0.829 121.340 120.500 0.018 0.000 2.070 52 R HA -0.088 4.253 4.340 0.002 0.000 0.233 52 R C 1.942 178.256 176.300 0.022 0.000 1.137 52 R CA 1.218 57.332 56.100 0.023 0.000 0.945 52 R CB 0.077 30.392 30.300 0.025 0.000 0.845 52 R HN 0.032 nan 8.270 nan 0.000 0.430 53 K N 0.067 120.478 120.400 0.019 0.000 2.442 53 K HA 0.039 4.360 4.320 0.002 0.000 0.198 53 K C 1.768 178.377 176.600 0.015 0.000 1.042 53 K CA 0.848 57.145 56.287 0.017 0.000 0.958 53 K CB 0.162 32.671 32.500 0.015 0.000 0.766 53 K HN 0.103 nan 8.250 nan 0.000 0.474 54 S N -1.075 114.634 115.700 0.015 0.000 2.398 54 S HA 0.162 4.634 4.470 0.002 0.000 0.220 54 S C 1.518 176.127 174.600 0.015 0.000 1.046 54 S CA 0.982 59.190 58.200 0.013 0.000 0.953 54 S CB 0.381 63.588 63.200 0.012 0.000 0.856 54 S HN 0.469 nan 8.310 nan 0.000 0.506 55 G N 0.718 109.529 108.800 0.018 0.000 2.672 55 G HA2 -0.104 3.857 3.960 0.002 0.000 0.197 55 G HA3 -0.104 3.857 3.960 0.002 0.000 0.197 55 G C -0.197 174.718 174.900 0.024 0.000 0.995 55 G CA -0.659 44.454 45.100 0.022 0.000 0.754 55 G HN 0.362 nan 8.290 nan 0.000 0.505 56 K N 0.973 121.385 120.400 0.020 0.000 2.258 56 K HA 0.533 4.854 4.320 0.002 0.000 0.264 56 K C 0.619 177.231 176.600 0.021 0.000 1.007 56 K CA -0.456 55.841 56.287 0.018 0.000 0.941 56 K CB 1.870 34.377 32.500 0.011 0.000 0.966 56 K HN 0.009 nan 8.250 nan 0.000 0.480 57 V N 2.423 122.349 119.914 0.021 0.000 2.599 57 V HA -0.069 4.052 4.120 0.002 0.000 0.300 57 V C 0.117 176.214 176.094 0.005 0.000 1.034 57 V CA -0.302 62.010 62.300 0.020 0.000 1.115 57 V CB 0.221 32.058 31.823 0.022 0.000 0.934 57 V HN 0.817 nan 8.190 nan 0.000 0.485 58 C N 7.033 126.332 119.300 -0.001 0.000 2.319 58 C HA 0.681 5.142 4.460 0.002 0.000 0.335 58 C C 0.605 175.576 174.990 -0.031 0.000 1.274 58 C CA -0.721 58.288 59.018 -0.016 0.000 1.806 58 C CB 0.024 27.754 27.740 -0.016 0.000 2.329 58 C HN 0.924 nan 8.230 nan 0.000 0.524 59 R N 1.929 122.402 120.500 -0.044 0.000 2.888 59 R HA 0.516 4.857 4.340 0.002 0.000 0.264 59 R C -0.365 175.884 176.300 -0.084 0.000 1.045 59 R CA -1.039 55.018 56.100 -0.072 0.000 0.962 59 R CB 1.177 31.433 30.300 -0.074 0.000 1.210 59 R HN 0.759 nan 8.270 nan 0.000 0.479 60 M N 1.412 120.939 119.600 -0.122 0.000 2.199 60 M HA -0.057 4.424 4.480 0.002 0.000 0.346 60 M C -0.509 175.742 176.300 -0.081 0.000 1.120 60 M CA 1.180 56.413 55.300 -0.111 0.000 0.932 60 M CB 0.480 32.987 32.600 -0.155 0.000 1.724 60 M HN 0.535 nan 8.290 nan 0.000 0.465 61 S N 2.885 118.546 115.700 -0.064 0.000 2.617 61 S HA 0.081 4.552 4.470 0.002 0.000 0.269 61 S C -0.372 174.200 174.600 -0.048 0.000 1.292 61 S CA -0.722 57.448 58.200 -0.049 0.000 1.010 61 S CB 0.776 63.951 63.200 -0.041 0.000 0.944 61 S HN 0.768 nan 8.310 nan 0.000 0.536 62 D N 1.717 122.093 120.400 -0.039 0.000 2.531 62 D HA 0.009 4.650 4.640 0.002 0.000 0.239 62 D C -1.566 174.715 176.300 -0.032 0.000 1.144 62 D CA -1.234 52.746 54.000 -0.034 0.000 0.869 62 D CB 0.896 41.679 40.800 -0.028 0.000 1.160 62 D HN 0.090 nan 8.370 nan 0.000 0.484 63 P HA -0.187 nan 4.420 nan 0.000 0.217 63 P C 1.285 178.572 177.300 -0.021 0.000 1.151 63 P CA 1.451 64.536 63.100 -0.025 0.000 0.849 63 P CB 0.171 31.859 31.700 -0.020 0.000 0.787 64 K N 0.139 120.527 120.400 -0.019 0.000 2.057 64 K HA -0.181 4.140 4.320 0.002 0.000 0.207 64 K C 1.971 178.559 176.600 -0.020 0.000 1.049 64 K CA 2.100 58.377 56.287 -0.017 0.000 0.931 64 K CB -0.449 32.042 32.500 -0.016 0.000 0.714 64 K HN 0.040 nan 8.250 nan 0.000 0.440 65 M N -0.221 119.365 119.600 -0.023 0.000 2.296 65 M HA -0.006 4.475 4.480 0.002 0.000 0.265 65 M C 1.462 177.746 176.300 -0.026 0.000 1.064 65 M CA 1.528 56.812 55.300 -0.026 0.000 1.109 65 M CB -0.219 32.364 32.600 -0.029 0.000 1.396 65 M HN 0.099 nan 8.290 nan 0.000 0.430 66 I N 0.056 120.611 120.570 -0.025 0.000 2.233 66 I HA -0.145 4.026 4.170 0.002 0.000 0.243 66 I C 2.459 178.565 176.117 -0.019 0.000 1.093 66 I CA 1.070 62.356 61.300 -0.023 0.000 1.380 66 I CB -0.578 37.407 38.000 -0.025 0.000 1.067 66 I HN 0.277 nan 8.210 nan 0.000 0.413 67 K N 1.382 121.772 120.400 -0.017 0.000 2.063 67 K HA -0.222 4.099 4.320 0.002 0.000 0.208 67 K C 1.569 178.161 176.600 -0.013 0.000 1.048 67 K CA 1.795 58.074 56.287 -0.013 0.000 0.928 67 K CB -0.457 32.036 32.500 -0.012 0.000 0.713 67 K HN 0.201 nan 8.250 nan 0.000 0.442 68 D N -0.059 120.331 120.400 -0.016 0.000 2.144 68 D HA -0.119 4.522 4.640 0.002 0.000 0.199 68 D C 1.923 178.212 176.300 -0.019 0.000 0.984 68 D CA 1.145 55.135 54.000 -0.017 0.000 0.834 68 D CB -0.068 40.720 40.800 -0.020 0.000 0.955 68 D HN 0.287 nan 8.370 nan 0.000 0.465 69 I N 0.175 120.732 120.570 -0.021 0.000 2.286 69 I HA -0.204 3.967 4.170 0.002 0.000 0.245 69 I C 2.326 178.436 176.117 -0.012 0.000 1.104 69 I CA 0.702 61.989 61.300 -0.021 0.000 1.397 69 I CB -0.089 37.896 38.000 -0.025 0.000 1.072 69 I HN -0.073 nan 8.210 nan 0.000 0.417 70 M N 0.102 119.697 119.600 -0.009 0.000 2.279 70 M HA -0.173 4.308 4.480 0.002 0.000 0.264 70 M C 1.368 177.666 176.300 -0.003 0.000 1.062 70 M CA 1.358 56.655 55.300 -0.004 0.000 1.099 70 M CB -0.411 32.186 32.600 -0.004 0.000 1.394 70 M HN 0.190 nan 8.290 nan 0.000 0.426 71 N N -0.298 118.398 118.700 -0.006 0.000 2.461 71 N HA -0.014 4.727 4.740 0.002 0.000 0.188 71 N C 1.455 176.962 175.510 -0.004 0.000 1.134 71 N CA 1.059 54.106 53.050 -0.005 0.000 0.878 71 N CB 0.006 38.489 38.487 -0.007 0.000 0.972 71 N HN 0.389 nan 8.380 nan 0.000 0.456 72 S N -1.551 114.146 115.700 -0.005 0.000 2.526 72 S HA 0.188 4.659 4.470 0.002 0.000 0.220 72 S C 0.544 175.144 174.600 0.000 0.000 1.017 72 S CA -0.315 57.883 58.200 -0.005 0.000 0.930 72 S CB -0.045 63.148 63.200 -0.011 0.000 0.856 72 S HN -0.041 nan 8.310 nan 0.000 0.497 73 V N -0.763 119.153 119.914 0.003 0.000 3.181 73 V HA 0.829 4.950 4.120 0.002 0.000 0.308 73 V C 0.350 176.450 176.094 0.010 0.000 1.214 73 V CA -0.215 62.090 62.300 0.008 0.000 1.053 73 V CB 1.501 33.331 31.823 0.011 0.000 1.069 73 V HN 0.243 nan 8.190 nan 0.000 0.441 74 S N 0.760 116.468 115.700 0.012 0.000 2.559 74 S HA 0.365 4.836 4.470 0.002 0.000 0.226 74 S C 0.596 175.206 174.600 0.017 0.000 1.000 74 S CA 0.209 58.416 58.200 0.013 0.000 0.948 74 S CB -0.558 62.649 63.200 0.011 0.000 0.870 74 S HN 1.124 nan 8.310 nan 0.000 0.497 75 I N -0.343 120.238 120.570 0.018 0.000 2.823 75 I HA 0.504 4.675 4.170 0.002 0.000 0.290 75 I C -2.778 173.356 176.117 0.028 0.000 1.091 75 I CA -2.346 58.967 61.300 0.021 0.000 1.365 75 I CB -0.321 37.689 38.000 0.017 0.000 1.427 75 I HN -0.186 nan 8.210 nan 0.000 0.583 76 P HA 0.146 nan 4.420 nan 0.000 0.267 76 P C -0.902 176.429 177.300 0.052 0.000 1.200 76 P CA -0.104 63.038 63.100 0.070 0.000 0.772 76 P CB 0.734 32.509 31.700 0.125 0.000 0.855 77 V N 3.687 123.639 119.914 0.063 0.000 2.588 77 V HA 0.426 4.547 4.120 0.002 0.000 0.304 77 V C 0.164 176.294 176.094 0.059 0.000 1.042 77 V CA -0.413 61.911 62.300 0.040 0.000 0.877 77 V CB 1.557 33.393 31.823 0.021 0.000 0.996 77 V HN 0.484 nan 8.190 nan 0.000 0.425 78 M N 3.235 122.864 119.600 0.048 0.000 2.762 78 M HA 0.934 5.415 4.480 0.002 0.000 0.306 78 M C -0.221 176.086 176.300 0.012 0.000 1.223 78 M CA -0.641 54.690 55.300 0.051 0.000 0.896 78 M CB 2.230 34.865 32.600 0.059 0.000 1.684 78 M HN 0.721 nan 8.290 nan 0.000 0.491 79 A N 0.855 123.664 122.820 -0.018 0.000 2.606 79 A HA 0.713 5.034 4.320 0.002 0.000 0.293 79 A C -1.533 176.012 177.584 -0.064 0.000 1.082 79 A CA -0.963 51.051 52.037 -0.038 0.000 0.685 79 A CB 1.740 20.710 19.000 -0.049 0.000 1.284 79 A HN 0.776 nan 8.150 nan 0.000 0.408 80 K N 0.443 120.807 120.400 -0.059 0.000 2.138 80 K HA 0.646 4.967 4.320 0.002 0.000 0.263 80 K C -0.417 176.138 176.600 -0.075 0.000 0.965 80 K CA -0.625 55.623 56.287 -0.065 0.000 0.868 80 K CB 1.935 34.403 32.500 -0.054 0.000 1.083 80 K HN 0.775 nan 8.250 nan 0.000 0.443 81 V N -0.961 118.913 119.914 -0.065 0.000 3.074 81 V HA 0.542 4.663 4.120 0.002 0.000 0.314 81 V C -0.310 175.755 176.094 -0.047 0.000 1.117 81 V CA -1.424 60.837 62.300 -0.065 0.000 1.014 81 V CB 1.607 33.409 31.823 -0.035 0.000 1.057 81 V HN 0.674 nan 8.190 nan 0.000 0.438 82 R N 1.102 121.570 120.500 -0.053 0.000 2.543 82 R HA 0.456 4.797 4.340 0.002 0.000 0.277 82 R C -0.162 176.102 176.300 -0.059 0.000 1.074 82 R CA -0.353 55.714 56.100 -0.056 0.000 1.076 82 R CB 0.537 30.823 30.300 -0.024 0.000 0.993 82 R HN 0.684 nan 8.270 nan 0.000 0.459 83 I N 2.274 122.745 120.570 -0.166 0.000 2.821 83 I HA -0.200 3.971 4.170 0.002 0.000 0.294 83 I C 1.451 177.428 176.117 -0.234 0.000 1.210 83 I CA 1.552 62.689 61.300 -0.271 0.000 1.430 83 I CB 0.274 37.976 38.000 -0.497 0.000 1.356 83 I HN 1.032 nan 8.210 nan 0.000 0.563 84 G N 4.304 113.021 108.800 -0.138 0.000 2.179 84 G HA2 -0.346 3.615 3.960 0.002 0.000 0.260 84 G HA3 -0.346 3.615 3.960 0.002 0.000 0.260 84 G C 0.349 175.260 174.900 0.018 0.000 0.977 84 G CA 0.200 45.292 45.100 -0.012 0.000 0.641 84 G HN 0.822 nan 8.290 nan 0.000 0.533 85 H N 0.538 119.566 119.070 -0.070 0.000 2.982 85 H HA 0.461 5.017 4.556 0.002 0.000 0.261 85 H C 1.676 176.958 175.328 -0.078 0.000 1.603 85 H CA -0.391 55.565 56.048 -0.154 0.000 1.398 85 H CB -0.518 29.163 29.762 -0.134 0.000 1.693 85 H HN 0.370 nan 8.280 nan 0.000 0.535 86 F N 0.982 121.049 119.950 0.195 0.000 2.558 86 F HA -0.005 4.523 4.527 0.002 0.000 0.298 86 F C 1.265 177.278 175.800 0.354 0.000 1.119 86 F CA 0.020 58.187 58.000 0.278 0.000 1.451 86 F CB -0.715 38.439 39.000 0.256 0.000 1.091 86 F HN 0.228 nan 8.300 nan 0.000 0.563 87 V N 0.926 120.920 119.914 0.134 0.000 2.379 87 V HA -0.200 3.921 4.120 0.002 0.000 0.245 87 V C 2.391 178.592 176.094 0.178 0.000 1.044 87 V CA 1.963 64.387 62.300 0.207 0.000 1.036 87 V CB -0.619 31.258 31.823 0.090 0.000 0.664 87 V HN 0.329 nan 8.190 nan 0.000 0.453 88 E N 0.431 120.674 120.200 0.072 0.000 2.097 88 E HA -0.268 4.083 4.350 0.002 0.000 0.196 88 E C 2.324 178.942 176.600 0.030 0.000 1.000 88 E CA 1.492 57.819 56.400 -0.122 0.000 0.804 88 E CB -0.332 29.149 29.700 -0.366 0.000 0.740 88 E HN 0.597 nan 8.360 nan 0.000 0.454 89 A N 1.026 123.928 122.820 0.137 0.000 1.933 89 A HA -0.265 4.056 4.320 0.002 0.000 0.218 89 A C 2.023 179.799 177.584 0.320 0.000 1.175 89 A CA 1.515 53.631 52.037 0.131 0.000 0.628 89 A CB -0.426 18.621 19.000 0.078 0.000 0.814 89 A HN 0.200 nan 8.150 nan 0.000 0.444 90 Q N -0.729 119.346 119.800 0.459 0.000 2.119 90 Q HA -0.025 4.316 4.340 0.002 0.000 0.201 90 Q C 1.952 178.077 176.000 0.208 0.000 0.972 90 Q CA 1.309 57.358 55.803 0.410 0.000 0.847 90 Q CB -0.231 28.677 28.738 0.284 0.000 0.903 90 Q HN 0.750 nan 8.270 nan 0.000 0.433 91 I N 0.192 120.843 120.570 0.134 0.000 2.252 91 I HA -0.236 3.935 4.170 0.002 0.000 0.245 91 I C 1.866 178.008 176.117 0.041 0.000 1.102 91 I CA 0.638 61.976 61.300 0.063 0.000 1.385 91 I CB -0.094 37.919 38.000 0.022 0.000 1.064 91 I HN 0.239 nan 8.210 nan 0.000 0.414 92 I N 0.621 121.209 120.570 0.030 0.000 2.286 92 I HA -0.240 3.932 4.170 0.002 0.000 0.245 92 I C 2.500 178.617 176.117 -0.000 0.000 1.104 92 I CA 1.428 62.719 61.300 -0.014 0.000 1.397 92 I CB -1.152 36.807 38.000 -0.069 0.000 1.072 92 I HN 0.363 nan 8.210 nan 0.000 0.417 93 E N 1.405 121.639 120.200 0.057 0.000 2.038 93 E HA -0.228 4.123 4.350 0.002 0.000 0.195 93 E C 2.277 178.914 176.600 0.062 0.000 1.000 93 E CA 1.663 58.116 56.400 0.088 0.000 0.803 93 E CB 0.011 29.872 29.700 0.269 0.000 0.750 93 E HN 0.395 nan 8.360 nan 0.000 0.448 94 A N 0.831 123.693 122.820 0.070 0.000 2.024 94 A HA -0.165 4.156 4.320 0.002 0.000 0.220 94 A C 2.077 179.674 177.584 0.021 0.000 1.164 94 A CA 1.155 53.217 52.037 0.042 0.000 0.643 94 A CB -0.523 18.502 19.000 0.042 0.000 0.806 94 A HN 0.398 nan 8.150 nan 0.000 0.451 95 L N -0.302 120.929 121.223 0.014 0.000 2.465 95 L HA 0.004 4.345 4.340 0.002 0.000 0.224 95 L C 0.527 177.394 176.870 -0.005 0.000 1.145 95 L CA 1.645 56.485 54.840 0.000 0.000 0.834 95 L CB -0.682 41.372 42.059 -0.008 0.000 0.944 95 L HN 0.604 nan 8.230 nan 0.000 0.451 96 E N -1.083 119.114 120.200 -0.005 0.000 2.759 96 E HA -0.181 4.170 4.350 0.002 0.000 0.280 96 E C 0.356 176.942 176.600 -0.023 0.000 1.009 96 E CA 0.442 56.834 56.400 -0.013 0.000 0.849 96 E CB -2.765 26.930 29.700 -0.008 0.000 1.415 96 E HN 0.455 nan 8.360 nan 0.000 0.412 97 V N -2.138 117.757 119.914 -0.031 0.000 3.432 97 V HA 0.006 4.127 4.120 0.002 0.000 0.304 97 V C 1.280 177.344 176.094 -0.049 0.000 1.107 97 V CA 0.582 62.862 62.300 -0.032 0.000 1.153 97 V CB 0.981 32.781 31.823 -0.040 0.000 1.072 97 V HN 0.098 nan 8.190 nan 0.000 0.485 98 D N -0.248 120.142 120.400 -0.017 0.000 2.271 98 D HA 0.130 4.771 4.640 0.002 0.000 0.206 98 D C -0.366 175.801 176.300 -0.220 0.000 0.967 98 D CA 1.602 55.567 54.000 -0.060 0.000 0.867 98 D CB 0.291 41.147 40.800 0.093 0.000 0.960 98 D HN 0.700 nan 8.370 nan 0.000 0.509 99 Y N -0.667 119.564 120.300 -0.116 0.000 2.552 99 Y HA 0.402 4.953 4.550 0.002 0.000 0.337 99 Y C -0.505 175.245 175.900 -0.250 0.000 1.094 99 Y CA -0.826 57.174 58.100 -0.166 0.000 1.028 99 Y CB 1.987 40.382 38.460 -0.109 0.000 1.321 99 Y HN -0.332 nan 8.280 nan 0.000 0.456 100 I N 2.167 122.563 120.570 -0.291 0.000 2.474 100 I HA 0.269 4.441 4.170 0.002 0.000 0.294 100 I C -1.176 174.770 176.117 -0.284 0.000 1.005 100 I CA -0.660 60.361 61.300 -0.466 0.000 1.113 100 I CB 1.747 39.074 38.000 -1.122 0.000 1.289 100 I HN 0.547 nan 8.210 nan 0.000 0.436 101 D N 6.154 126.475 120.400 -0.131 0.000 2.441 101 D HA 0.088 4.729 4.640 0.002 0.000 0.231 101 D C -0.345 175.954 176.300 -0.003 0.000 1.073 101 D CA -0.320 53.658 54.000 -0.036 0.000 0.850 101 D CB 1.046 41.815 40.800 -0.053 0.000 1.062 101 D HN 0.460 nan 8.370 nan 0.000 0.524 102 E N 3.085 123.349 120.200 0.107 0.000 1.932 102 E HA 0.186 4.537 4.350 0.002 0.000 0.275 102 E C -1.040 175.578 176.600 0.030 0.000 1.159 102 E CA -0.244 56.226 56.400 0.117 0.000 0.905 102 E CB 0.307 30.140 29.700 0.222 0.000 1.059 102 E HN 0.224 nan 8.360 nan 0.000 0.400 103 S N 3.611 119.295 115.700 -0.027 0.000 2.449 103 S HA 0.074 4.545 4.470 0.002 0.000 0.310 103 S C 0.861 175.415 174.600 -0.077 0.000 1.096 103 S CA -0.801 57.364 58.200 -0.059 0.000 1.095 103 S CB 1.162 64.320 63.200 -0.072 0.000 1.007 103 S HN 0.640 nan 8.310 nan 0.000 0.474 104 E N 4.514 124.671 120.200 -0.070 0.000 2.516 104 E HA -0.053 4.298 4.350 0.002 0.000 0.199 104 E C 1.305 177.869 176.600 -0.060 0.000 1.069 104 E CA 0.653 57.005 56.400 -0.080 0.000 0.876 104 E CB -0.544 29.129 29.700 -0.044 0.000 0.843 104 E HN 0.504 nan 8.360 nan 0.000 0.530 105 V N 1.168 121.050 119.914 -0.053 0.000 2.453 105 V HA -0.071 4.050 4.120 0.002 0.000 0.247 105 V C 1.903 177.975 176.094 -0.036 0.000 1.048 105 V CA 0.838 63.117 62.300 -0.035 0.000 1.049 105 V CB -0.650 31.151 31.823 -0.036 0.000 0.672 105 V HN 0.139 nan 8.190 nan 0.000 0.457 106 L N 0.346 121.537 121.223 -0.055 0.000 2.476 106 L HA 0.205 4.546 4.340 0.002 0.000 0.255 106 L C 0.626 177.455 176.870 -0.069 0.000 1.218 106 L CA -0.069 54.738 54.840 -0.055 0.000 0.819 106 L CB 0.058 42.078 42.059 -0.065 0.000 1.119 106 L HN 0.116 nan 8.230 nan 0.000 0.485 107 T N 1.819 116.341 114.554 -0.053 0.000 2.752 107 T HA 0.187 4.538 4.350 0.002 0.000 0.295 107 T C -2.272 172.342 174.700 -0.143 0.000 0.923 107 T CA -0.921 61.150 62.100 -0.048 0.000 1.112 107 T CB 0.482 69.356 68.868 0.010 0.000 0.884 107 T HN 0.302 nan 8.240 nan 0.000 0.525 108 P HA 0.169 nan 4.420 nan 0.000 0.266 108 P C 0.178 177.250 177.300 -0.379 0.000 1.195 108 P CA -0.135 62.632 63.100 -0.555 0.000 0.768 108 P CB 0.529 31.432 31.700 -1.329 0.000 0.838 109 A N 2.160 124.816 122.820 -0.274 0.000 2.044 109 A HA 0.060 4.381 4.320 0.002 0.000 0.213 109 A C 0.645 178.130 177.584 -0.165 0.000 1.169 109 A CA 0.996 52.942 52.037 -0.152 0.000 0.724 109 A CB -0.087 18.848 19.000 -0.107 0.000 0.840 109 A HN 0.503 nan 8.150 nan 0.000 0.463 110 D N -2.120 118.141 120.400 -0.231 0.000 2.575 110 D HA 0.273 4.914 4.640 0.002 0.000 0.250 110 D C -0.565 175.653 176.300 -0.138 0.000 1.279 110 D CA -0.643 53.309 54.000 -0.080 0.000 0.925 110 D CB 0.599 41.401 40.800 0.004 0.000 1.261 110 D HN 0.275 nan 8.370 nan 0.000 0.567 111 W N 2.196 123.494 121.300 -0.004 0.000 2.937 111 W HA 0.029 4.690 4.660 0.001 0.000 0.245 111 W C 1.754 178.264 176.519 -0.014 0.000 1.306 111 W CA 0.267 57.602 57.345 -0.017 0.000 1.470 111 W CB 0.644 30.100 29.460 -0.007 0.000 1.132 111 W HN 0.356 nan 8.180 nan 0.000 0.675 112 T N -2.718 111.932 114.554 0.160 0.000 2.999 112 T HA 0.094 4.445 4.350 0.002 0.000 0.247 112 T C 0.010 174.579 174.700 -0.218 0.000 1.012 112 T CA 0.445 62.545 62.100 0.000 0.000 1.048 112 T CB 0.088 68.961 68.868 0.009 0.000 1.020 112 T HN -0.127 nan 8.240 nan 0.000 0.478 113 H N 1.391 120.506 119.070 0.075 0.000 2.744 113 H HA 0.336 4.893 4.556 0.002 0.000 0.339 113 H C -0.450 174.910 175.328 0.054 0.000 1.004 113 H CA -0.580 55.524 56.048 0.093 0.000 1.257 113 H CB 1.046 30.856 29.762 0.080 0.000 1.552 113 H HN 0.283 nan 8.280 nan 0.000 0.522 114 H N 2.119 121.229 119.070 0.066 0.000 2.660 114 H HA 0.135 4.692 4.556 0.002 0.000 0.374 114 H C 0.826 176.190 175.328 0.061 0.000 1.291 114 H CA -0.153 55.911 56.048 0.028 0.000 1.437 114 H CB 1.603 31.349 29.762 -0.028 0.000 1.509 114 H HN 0.441 nan 8.280 nan 0.000 0.614 115 I N 1.355 121.998 120.570 0.123 0.000 2.752 115 I HA -0.116 4.055 4.170 0.002 0.000 0.287 115 I C 0.662 176.765 176.117 -0.024 0.000 1.188 115 I CA 0.670 62.018 61.300 0.080 0.000 1.427 115 I CB 0.264 38.238 38.000 -0.043 0.000 1.365 115 I HN 0.414 nan 8.210 nan 0.000 0.585 116 E N 6.559 126.765 120.200 0.011 0.000 1.814 116 E HA 0.040 4.391 4.350 0.002 0.000 0.264 116 E C 0.370 176.969 176.600 -0.002 0.000 1.179 116 E CA -0.114 56.273 56.400 -0.022 0.000 0.972 116 E CB 0.370 30.043 29.700 -0.046 0.000 1.077 116 E HN 0.443 nan 8.360 nan 0.000 0.417 117 K N 1.368 121.652 120.400 -0.194 0.000 2.217 117 K HA -0.122 4.199 4.320 0.002 0.000 0.202 117 K C 1.141 177.754 176.600 0.021 0.000 1.051 117 K CA 1.092 57.146 56.287 -0.388 0.000 0.952 117 K CB 0.124 32.156 32.500 -0.780 0.000 0.736 117 K HN 0.387 nan 8.250 nan 0.000 0.453 118 D N 1.112 121.526 120.400 0.023 0.000 2.392 118 D HA -0.144 4.497 4.640 0.002 0.000 0.228 118 D C 0.665 177.006 176.300 0.068 0.000 1.003 118 D CA 0.790 54.822 54.000 0.054 0.000 0.917 118 D CB -0.067 40.740 40.800 0.012 0.000 0.890 118 D HN 0.131 nan 8.370 nan 0.000 0.532 119 K N -0.285 120.175 120.400 0.099 0.000 2.410 119 K HA 0.174 4.495 4.320 0.002 0.000 0.200 119 K C -0.292 176.224 176.600 -0.140 0.000 1.023 119 K CA -0.166 56.093 56.287 -0.045 0.000 1.149 119 K CB 0.312 32.720 32.500 -0.154 0.000 0.859 119 K HN 0.158 nan 8.250 nan 0.000 0.514 120 F N 0.388 120.373 119.950 0.058 0.000 2.561 120 F HA 0.289 4.817 4.527 0.002 0.000 0.321 120 F C 1.389 177.249 175.800 0.099 0.000 1.065 120 F CA -1.029 57.049 58.000 0.129 0.000 0.934 120 F CB 1.660 40.856 39.000 0.326 0.000 1.215 120 F HN -0.370 nan 8.300 nan 0.000 0.471 121 K N 0.697 121.250 120.400 0.254 0.000 2.098 121 K HA 0.084 4.405 4.320 0.002 0.000 0.203 121 K C 0.331 177.003 176.600 0.120 0.000 1.051 121 K CA 0.496 56.866 56.287 0.137 0.000 0.957 121 K CB 0.087 32.630 32.500 0.071 0.000 0.738 121 K HN 0.373 nan 8.250 nan 0.000 0.447 122 V N 4.744 124.743 119.914 0.141 0.000 2.673 122 V HA 0.050 4.171 4.120 0.002 0.000 0.303 122 V C -2.258 173.836 176.094 -0.000 0.000 1.046 122 V CA -1.561 60.733 62.300 -0.011 0.000 1.126 122 V CB 0.728 32.505 31.823 -0.077 0.000 0.934 122 V HN 0.112 nan 8.190 nan 0.000 0.487 123 P HA 0.264 nan 4.420 nan 0.000 0.275 123 P C -1.154 176.155 177.300 0.015 0.000 1.228 123 P CA 0.056 63.140 63.100 -0.026 0.000 0.786 123 P CB 0.486 32.067 31.700 -0.198 0.000 0.927 124 F N 0.474 120.441 119.950 0.027 0.000 2.492 124 F HA 0.452 4.980 4.527 0.001 0.000 0.327 124 F C 0.492 176.335 175.800 0.073 0.000 1.079 124 F CA -0.970 57.048 58.000 0.030 0.000 0.967 124 F CB 2.128 41.104 39.000 -0.040 0.000 1.169 124 F HN 0.049 nan 8.300 nan 0.000 0.472 125 V N 2.869 122.915 119.914 0.220 0.000 2.628 125 V HA 0.687 4.809 4.120 0.002 0.000 0.306 125 V C -1.161 174.993 176.094 0.101 0.000 1.045 125 V CA -0.447 61.928 62.300 0.126 0.000 0.905 125 V CB 1.340 33.198 31.823 0.059 0.000 0.997 125 V HN 0.910 nan 8.190 nan 0.000 0.436 126 C N 3.935 123.268 119.300 0.056 0.000 2.889 126 C HA 0.892 5.353 4.460 0.002 0.000 0.307 126 C C 0.641 175.621 174.990 -0.017 0.000 1.251 126 C CA -0.379 58.657 59.018 0.029 0.000 1.593 126 C CB 1.568 29.324 27.740 0.026 0.000 2.104 126 C HN 1.183 nan 8.230 nan 0.000 0.476 127 G N 0.368 109.150 108.800 -0.030 0.000 2.437 127 G HA2 0.762 4.723 3.960 0.002 0.000 0.319 127 G HA3 0.762 4.723 3.960 0.002 0.000 0.319 127 G C -0.985 173.881 174.900 -0.058 0.000 1.158 127 G CA -0.008 45.063 45.100 -0.048 0.000 0.899 127 G HN 1.389 nan 8.290 nan 0.000 0.502 128 A N 0.619 123.393 122.820 -0.077 0.000 2.566 128 A HA 0.649 4.970 4.320 0.002 0.000 0.297 128 A C 0.232 177.694 177.584 -0.205 0.000 1.059 128 A CA -0.407 51.563 52.037 -0.111 0.000 0.691 128 A CB 1.510 20.468 19.000 -0.070 0.000 1.282 128 A HN 0.887 nan 8.150 nan 0.000 0.401 129 K N 0.196 120.416 120.400 -0.300 0.000 2.355 129 K HA 0.330 4.651 4.320 0.002 0.000 0.198 129 K C -0.284 176.178 176.600 -0.230 0.000 1.039 129 K CA 0.878 56.806 56.287 -0.597 0.000 1.075 129 K CB 0.254 32.282 32.500 -0.786 0.000 0.870 129 K HN 0.714 nan 8.250 nan 0.000 0.540 130 D N -0.932 119.399 120.400 -0.116 0.000 2.768 130 D HA 0.010 4.651 4.640 0.002 0.000 0.327 130 D C 0.425 176.706 176.300 -0.032 0.000 1.302 130 D CA -0.860 53.115 54.000 -0.041 0.000 0.897 130 D CB 0.388 41.172 40.800 -0.027 0.000 1.420 130 D HN -0.106 nan 8.370 nan 0.000 0.494 131 L N 0.677 121.891 121.223 -0.015 0.000 2.005 131 L HA 0.224 4.565 4.340 0.002 0.000 0.207 131 L C 2.185 179.041 176.870 -0.023 0.000 1.072 131 L CA 2.732 57.565 54.840 -0.013 0.000 0.744 131 L CB -1.135 40.922 42.059 -0.004 0.000 0.895 131 L HN 0.721 nan 8.230 nan 0.000 0.433 132 G N -1.174 107.611 108.800 -0.025 0.000 2.446 132 G HA2 -0.349 3.612 3.960 0.002 0.000 0.217 132 G HA3 -0.349 3.612 3.960 0.002 0.000 0.217 132 G C 1.515 176.386 174.900 -0.049 0.000 1.168 132 G CA 0.885 45.966 45.100 -0.031 0.000 0.771 132 G HN 0.529 nan 8.290 nan 0.000 0.551 133 E N 0.272 120.437 120.200 -0.058 0.000 2.058 133 E HA -0.105 4.246 4.350 0.002 0.000 0.194 133 E C 2.842 179.389 176.600 -0.089 0.000 0.997 133 E CA 1.063 57.412 56.400 -0.084 0.000 0.801 133 E CB -0.238 29.409 29.700 -0.089 0.000 0.746 133 E HN 0.369 nan 8.360 nan 0.000 0.450 134 A N 0.748 123.530 122.820 -0.063 0.000 1.902 134 A HA -0.146 4.175 4.320 0.002 0.000 0.217 134 A C 2.166 179.723 177.584 -0.044 0.000 1.181 134 A CA 1.089 53.097 52.037 -0.047 0.000 0.623 134 A CB -0.571 18.415 19.000 -0.022 0.000 0.818 134 A HN 0.268 nan 8.150 nan 0.000 0.443 135 L N -1.243 119.956 121.223 -0.039 0.000 2.056 135 L HA -0.158 4.183 4.340 0.002 0.000 0.207 135 L C 2.827 179.666 176.870 -0.051 0.000 1.078 135 L CA 1.328 56.147 54.840 -0.034 0.000 0.749 135 L CB -0.625 41.419 42.059 -0.024 0.000 0.901 135 L HN 0.360 nan 8.230 nan 0.000 0.433 136 R N -0.209 120.248 120.500 -0.072 0.000 2.081 136 R HA -0.111 4.230 4.340 0.002 0.000 0.235 136 R C 2.502 178.729 176.300 -0.122 0.000 1.131 136 R CA 0.995 57.038 56.100 -0.095 0.000 0.960 136 R CB -0.239 29.989 30.300 -0.119 0.000 0.856 136 R HN 0.294 nan 8.270 nan 0.000 0.436 137 R N 0.704 121.118 120.500 -0.143 0.000 2.081 137 R HA -0.064 4.277 4.340 0.002 0.000 0.235 137 R C 2.252 178.506 176.300 -0.078 0.000 1.131 137 R CA 1.224 57.239 56.100 -0.142 0.000 0.960 137 R CB -0.625 29.599 30.300 -0.126 0.000 0.856 137 R HN 0.311 nan 8.270 nan 0.000 0.436 138 I N 1.141 121.681 120.570 -0.049 0.000 2.252 138 I HA -0.250 3.921 4.170 0.002 0.000 0.245 138 I C 2.110 178.211 176.117 -0.028 0.000 1.102 138 I CA 1.215 62.501 61.300 -0.023 0.000 1.385 138 I CB -0.348 37.647 38.000 -0.008 0.000 1.064 138 I HN 0.137 nan 8.210 nan 0.000 0.414 139 N N 1.182 119.860 118.700 -0.036 0.000 2.223 139 N HA -0.200 4.541 4.740 0.002 0.000 0.185 139 N C 1.605 177.094 175.510 -0.036 0.000 1.016 139 N CA 1.284 54.315 53.050 -0.031 0.000 0.863 139 N CB 0.003 38.471 38.487 -0.032 0.000 0.983 139 N HN 0.321 nan 8.380 nan 0.000 0.429 140 E N -1.469 118.699 120.200 -0.054 0.000 2.418 140 E HA 0.119 4.470 4.350 0.002 0.000 0.197 140 E C 0.767 177.323 176.600 -0.073 0.000 1.026 140 E CA 0.580 56.943 56.400 -0.061 0.000 0.862 140 E CB 0.045 29.700 29.700 -0.075 0.000 0.799 140 E HN 0.472 nan 8.360 nan 0.000 0.518 141 G N 0.414 109.181 108.800 -0.056 0.000 2.148 141 G HA2 -0.174 3.787 3.960 0.002 0.000 0.157 141 G HA3 -0.174 3.787 3.960 0.002 0.000 0.157 141 G C 0.237 175.126 174.900 -0.018 0.000 1.012 141 G CA -0.304 44.776 45.100 -0.034 0.000 0.677 141 G HN 0.416 nan 8.290 nan 0.000 0.506 142 A N 0.176 122.984 122.820 -0.021 0.000 2.511 142 A HA 0.708 5.029 4.320 0.002 0.000 0.242 142 A C 1.510 179.141 177.584 0.079 0.000 1.069 142 A CA 1.270 53.334 52.037 0.045 0.000 0.763 142 A CB 0.681 19.699 19.000 0.030 0.000 1.001 142 A HN 1.770 nan 8.150 nan 0.000 0.498 143 A N 2.401 125.300 122.820 0.133 0.000 2.220 143 A HA 0.494 4.815 4.320 0.002 0.000 0.211 143 A C 0.645 178.295 177.584 0.110 0.000 1.176 143 A CA 0.831 52.941 52.037 0.122 0.000 0.834 143 A CB -0.065 19.026 19.000 0.153 0.000 0.868 143 A HN 0.984 nan 8.150 nan 0.000 0.488 144 M N 0.470 120.131 119.600 0.100 0.000 2.413 144 M HA 0.487 4.968 4.480 0.002 0.000 0.287 144 M C -2.430 173.903 176.300 0.055 0.000 1.186 144 M CA -0.636 54.699 55.300 0.058 0.000 0.927 144 M CB 1.606 34.200 32.600 -0.010 0.000 1.715 144 M HN -0.047 nan 8.290 nan 0.000 0.478 145 I N 4.316 124.925 120.570 0.065 0.000 2.493 145 I HA 0.592 4.763 4.170 0.002 0.000 0.298 145 I C -0.391 175.789 176.117 0.105 0.000 0.998 145 I CA -0.422 60.916 61.300 0.062 0.000 1.137 145 I CB 1.863 39.895 38.000 0.054 0.000 1.310 145 I HN 0.788 nan 8.210 nan 0.000 0.445 146 R N 1.958 122.496 120.500 0.063 0.000 2.795 146 R HA 0.639 4.981 4.340 0.002 0.000 0.275 146 R C -0.402 175.929 176.300 0.052 0.000 0.981 146 R CA -0.657 55.504 56.100 0.101 0.000 0.917 146 R CB 1.383 31.678 30.300 -0.008 0.000 1.202 146 R HN 0.639 nan 8.270 nan 0.000 0.469 147 T N -0.615 113.998 114.554 0.098 0.000 2.906 147 T HA 0.046 4.397 4.350 0.002 0.000 0.320 147 T C 0.690 175.447 174.700 0.096 0.000 1.088 147 T CA -0.231 61.941 62.100 0.120 0.000 1.120 147 T CB 0.757 69.735 68.868 0.182 0.000 1.000 147 T HN 0.763 nan 8.240 nan 0.000 0.550 148 K N 1.582 122.064 120.400 0.136 0.000 2.365 148 K HA 0.232 4.553 4.320 0.002 0.000 0.197 148 K C 1.705 178.412 176.600 0.178 0.000 1.042 148 K CA 0.463 56.798 56.287 0.080 0.000 0.987 148 K CB -0.661 31.814 32.500 -0.041 0.000 0.779 148 K HN 0.990 nan 8.250 nan 0.000 0.484 149 G N 2.058 111.032 108.800 0.290 0.000 2.578 149 G HA2 -0.354 3.607 3.960 0.002 0.000 0.313 149 G HA3 -0.354 3.607 3.960 0.002 0.000 0.313 149 G C -0.345 174.610 174.900 0.092 0.000 1.324 149 G CA 0.264 45.430 45.100 0.109 0.000 0.955 149 G HN 0.388 nan 8.290 nan 0.000 0.541 150 E N -0.740 119.485 120.200 0.040 0.000 2.646 150 E HA 0.526 4.877 4.350 0.002 0.000 0.336 150 E C 0.040 176.655 176.600 0.025 0.000 1.027 150 E CA -0.031 56.389 56.400 0.034 0.000 0.765 150 E CB 0.333 30.040 29.700 0.011 0.000 1.545 150 E HN 1.087 nan 8.360 nan 0.000 0.382 151 A N 1.580 124.416 122.820 0.027 0.000 2.322 151 A HA 0.741 5.062 4.320 0.002 0.000 0.269 151 A C 1.244 178.841 177.584 0.022 0.000 1.094 151 A CA 0.717 52.767 52.037 0.021 0.000 0.807 151 A CB 0.655 19.663 19.000 0.013 0.000 1.047 151 A HN 0.997 nan 8.150 nan 0.000 0.487 152 G N 0.296 109.110 108.800 0.024 0.000 2.454 152 G HA2 -0.334 3.627 3.960 0.002 0.000 0.225 152 G HA3 -0.334 3.627 3.960 0.002 0.000 0.225 152 G C 1.374 176.287 174.900 0.021 0.000 1.138 152 G CA 1.326 46.440 45.100 0.023 0.000 0.667 152 G HN 2.029 nan 8.290 nan 0.000 0.512 153 T N -0.571 113.994 114.554 0.018 0.000 3.055 153 T HA 0.382 4.733 4.350 0.002 0.000 0.265 153 T C 2.617 177.323 174.700 0.011 0.000 1.111 153 T CA 1.836 63.944 62.100 0.014 0.000 1.118 153 T CB -0.221 68.654 68.868 0.011 0.000 0.909 153 T HN 2.427 nan 8.240 nan 0.000 0.501 154 G N 1.476 110.283 108.800 0.012 0.000 2.168 154 G HA2 -0.240 3.721 3.960 0.002 0.000 0.257 154 G HA3 -0.240 3.721 3.960 0.002 0.000 0.257 154 G C -0.253 174.649 174.900 0.003 0.000 0.997 154 G CA 0.257 45.362 45.100 0.009 0.000 0.708 154 G HN 0.795 nan 8.290 nan 0.000 0.520 155 D N -0.251 120.149 120.400 -0.000 0.000 2.392 155 D HA 0.459 5.100 4.640 0.002 0.000 0.228 155 D C 1.062 177.352 176.300 -0.016 0.000 1.074 155 D CA -0.179 53.816 54.000 -0.008 0.000 0.838 155 D CB 1.375 42.169 40.800 -0.009 0.000 1.067 155 D HN 0.167 nan 8.370 nan 0.000 0.511 156 V N 3.706 123.609 119.914 -0.018 0.000 3.380 156 V HA -0.097 4.024 4.120 0.002 0.000 0.268 156 V C 1.848 177.915 176.094 -0.044 0.000 1.168 156 V CA 1.938 64.225 62.300 -0.022 0.000 1.156 156 V CB -0.507 31.307 31.823 -0.015 0.000 0.785 156 V HN 0.663 nan 8.190 nan 0.000 0.487 157 S N -1.046 114.624 115.700 -0.050 0.000 2.423 157 S HA -0.138 4.333 4.470 0.002 0.000 0.231 157 S C 1.768 176.291 174.600 -0.128 0.000 1.014 157 S CA 1.122 59.281 58.200 -0.069 0.000 0.965 157 S CB -0.306 62.864 63.200 -0.050 0.000 0.785 157 S HN 0.663 nan 8.310 nan 0.000 0.495 158 E N 1.762 121.867 120.200 -0.158 0.000 2.107 158 E HA 0.086 4.437 4.350 0.002 0.000 0.191 158 E C 2.458 178.751 176.600 -0.512 0.000 0.982 158 E CA 1.071 57.265 56.400 -0.343 0.000 0.809 158 E CB -0.695 28.868 29.700 -0.230 0.000 0.756 158 E HN 0.652 nan 8.360 nan 0.000 0.459 159 A N 1.014 123.707 122.820 -0.213 0.000 1.883 159 A HA -0.172 4.149 4.320 0.002 0.000 0.217 159 A C 2.602 180.137 177.584 -0.081 0.000 1.186 159 A CA 1.693 53.676 52.037 -0.090 0.000 0.624 159 A CB -0.772 18.217 19.000 -0.018 0.000 0.822 159 A HN 0.141 nan 8.150 nan 0.000 0.444 160 V N 0.137 119.997 119.914 -0.090 0.000 2.295 160 V HA -0.267 3.854 4.120 0.002 0.000 0.246 160 V C 2.537 178.592 176.094 -0.065 0.000 1.049 160 V CA 2.360 64.626 62.300 -0.058 0.000 1.024 160 V CB -0.658 31.135 31.823 -0.049 0.000 0.648 160 V HN 0.674 nan 8.190 nan 0.000 0.447 161 K N -0.552 119.769 120.400 -0.132 0.000 2.074 161 K HA -0.245 4.076 4.320 0.002 0.000 0.209 161 K C 2.092 178.698 176.600 0.010 0.000 1.048 161 K CA 2.211 58.440 56.287 -0.096 0.000 0.926 161 K CB -0.252 32.150 32.500 -0.163 0.000 0.713 161 K HN 0.683 nan 8.250 nan 0.000 0.444 162 H N -0.388 118.687 119.070 0.007 0.000 2.395 162 H HA -0.066 4.491 4.556 0.002 0.000 0.299 162 H C 2.191 177.524 175.328 0.008 0.000 1.070 162 H CA 1.147 57.200 56.048 0.008 0.000 1.356 162 H CB -0.073 29.695 29.762 0.010 0.000 1.401 162 H HN 0.330 nan 8.280 nan 0.000 0.524 163 I N -0.317 120.324 120.570 0.118 0.000 2.315 163 I HA -0.147 4.024 4.170 0.002 0.000 0.248 163 I C 2.093 178.236 176.117 0.044 0.000 1.117 163 I CA 1.295 62.635 61.300 0.066 0.000 1.404 163 I CB -0.174 37.847 38.000 0.036 0.000 1.071 163 I HN -0.024 nan 8.210 nan 0.000 0.419 164 R N 0.871 121.392 120.500 0.034 0.000 2.120 164 R HA -0.128 4.213 4.340 0.002 0.000 0.234 164 R C 2.422 178.743 176.300 0.034 0.000 1.123 164 R CA 1.483 57.598 56.100 0.025 0.000 0.975 164 R CB -0.581 29.727 30.300 0.013 0.000 0.866 164 R HN 0.398 nan 8.270 nan 0.000 0.446 165 R N 1.278 121.811 120.500 0.054 0.000 2.090 165 R HA 0.014 4.355 4.340 0.002 0.000 0.228 165 R C 2.054 178.376 176.300 0.038 0.000 1.110 165 R CA 1.128 57.259 56.100 0.052 0.000 0.973 165 R CB -0.449 29.898 30.300 0.079 0.000 0.869 165 R HN 0.142 nan 8.270 nan 0.000 0.440 166 I N -0.072 120.523 120.570 0.041 0.000 2.252 166 I HA -0.230 3.941 4.170 0.002 0.000 0.245 166 I C 1.800 177.930 176.117 0.021 0.000 1.102 166 I CA 1.663 62.980 61.300 0.027 0.000 1.385 166 I CB -0.325 37.692 38.000 0.029 0.000 1.064 166 I HN 0.217 nan 8.210 nan 0.000 0.414 167 T N 0.021 114.589 114.554 0.023 0.000 2.746 167 T HA -0.236 4.115 4.350 0.002 0.000 0.267 167 T C 1.819 176.527 174.700 0.015 0.000 1.039 167 T CA 1.698 63.808 62.100 0.017 0.000 1.142 167 T CB -0.257 68.620 68.868 0.014 0.000 0.866 167 T HN 0.502 nan 8.240 nan 0.000 0.444 168 E N 1.116 121.326 120.200 0.016 0.000 2.077 168 E HA -0.204 4.148 4.350 0.002 0.000 0.193 168 E C 1.967 178.575 176.600 0.013 0.000 0.989 168 E CA 1.264 57.672 56.400 0.014 0.000 0.800 168 E CB -0.086 29.624 29.700 0.015 0.000 0.746 168 E HN 0.563 nan 8.360 nan 0.000 0.452 169 E N 0.476 120.684 120.200 0.014 0.000 2.072 169 E HA -0.129 4.223 4.350 0.002 0.000 0.191 169 E C 2.244 178.849 176.600 0.008 0.000 0.985 169 E CA 1.088 57.494 56.400 0.010 0.000 0.801 169 E CB -0.051 29.654 29.700 0.009 0.000 0.750 169 E HN 0.361 nan 8.360 nan 0.000 0.452 170 I N 1.250 121.826 120.570 0.009 0.000 2.118 170 I HA -0.353 3.818 4.170 0.002 0.000 0.241 170 I C 2.613 178.735 176.117 0.008 0.000 1.070 170 I CA 1.339 62.644 61.300 0.009 0.000 1.327 170 I CB -0.255 37.752 38.000 0.010 0.000 1.034 170 I HN 0.057 nan 8.210 nan 0.000 0.405 171 K N 0.986 121.392 120.400 0.009 0.000 2.057 171 K HA -0.211 4.110 4.320 0.002 0.000 0.207 171 K C 2.193 178.797 176.600 0.007 0.000 1.049 171 K CA 1.586 57.878 56.287 0.008 0.000 0.931 171 K CB -0.131 32.375 32.500 0.009 0.000 0.714 171 K HN 0.321 nan 8.250 nan 0.000 0.440 172 A N 0.778 123.602 122.820 0.007 0.000 1.902 172 A HA -0.189 4.132 4.320 0.002 0.000 0.217 172 A C 2.436 180.023 177.584 0.005 0.000 1.181 172 A CA 1.714 53.755 52.037 0.006 0.000 0.623 172 A CB -1.016 17.988 19.000 0.007 0.000 0.818 172 A HN 0.562 nan 8.150 nan 0.000 0.443 173 C N -0.926 118.377 119.300 0.005 0.000 2.429 173 C HA -0.135 4.326 4.460 0.002 0.000 0.277 173 C C 2.748 177.741 174.990 0.004 0.000 1.262 173 C CA 1.209 60.230 59.018 0.004 0.000 1.733 173 C CB -1.439 26.303 27.740 0.004 0.000 2.010 173 C HN 0.668 nan 8.230 nan 0.000 0.483 174 Q N 0.011 119.814 119.800 0.005 0.000 2.443 174 Q HA -0.165 4.176 4.340 0.002 0.000 0.213 174 Q C 1.914 177.917 176.000 0.005 0.000 0.982 174 Q CA 0.965 56.772 55.803 0.005 0.000 0.894 174 Q CB -0.023 28.719 28.738 0.006 0.000 0.947 174 Q HN 0.708 nan 8.270 nan 0.000 0.480 175 Q N -0.428 119.375 119.800 0.005 0.000 2.356 175 Q HA 0.134 4.475 4.340 0.002 0.000 0.205 175 Q C 0.211 176.214 176.000 0.004 0.000 0.901 175 Q CA 0.175 55.980 55.803 0.004 0.000 0.938 175 Q CB 0.453 29.194 28.738 0.005 0.000 1.081 175 Q HN 0.372 nan 8.270 nan 0.000 0.517 176 L N 2.122 123.347 121.223 0.004 0.000 2.477 176 L HA 0.022 4.363 4.340 0.002 0.000 0.272 176 L C 1.419 178.291 176.870 0.003 0.000 1.157 176 L CA -0.061 54.780 54.840 0.003 0.000 0.889 176 L CB 0.376 42.437 42.059 0.003 0.000 1.158 176 L HN -0.141 nan 8.230 nan 0.000 0.473 177 K N 1.220 121.621 120.400 0.003 0.000 2.128 177 K HA 0.012 4.333 4.320 0.002 0.000 0.202 177 K C 0.947 177.548 176.600 0.002 0.000 1.050 177 K CA 0.424 56.712 56.287 0.003 0.000 0.966 177 K CB 0.080 32.582 32.500 0.002 0.000 0.759 177 K HN 0.526 nan 8.250 nan 0.000 0.454 178 S N 2.253 117.954 115.700 0.002 0.000 2.481 178 S HA 0.018 4.489 4.470 0.002 0.000 0.276 178 S C 1.043 175.644 174.600 0.002 0.000 1.247 178 S CA -0.351 57.850 58.200 0.002 0.000 1.053 178 S CB 0.595 63.796 63.200 0.001 0.000 0.925 178 S HN 0.057 nan 8.310 nan 0.000 0.491 179 E N 3.771 123.972 120.200 0.002 0.000 2.233 179 E HA -0.176 4.175 4.350 0.002 0.000 0.199 179 E C 1.042 177.642 176.600 0.001 0.000 1.004 179 E CA 1.336 57.737 56.400 0.001 0.000 0.819 179 E CB -0.112 29.589 29.700 0.001 0.000 0.738 179 E HN 0.727 nan 8.360 nan 0.000 0.478 180 D N 0.769 121.170 120.400 0.001 0.000 2.123 180 D HA -0.107 4.534 4.640 0.002 0.000 0.200 180 D C 1.504 177.804 176.300 0.000 0.000 0.976 180 D CA 0.707 54.708 54.000 0.001 0.000 0.831 180 D CB -0.174 40.627 40.800 0.001 0.000 0.974 180 D HN 0.138 nan 8.370 nan 0.000 0.469 181 D N 0.674 121.074 120.400 0.001 0.000 2.117 181 D HA -0.082 4.560 4.640 0.002 0.000 0.197 181 D C 2.355 178.655 176.300 0.000 0.000 0.987 181 D CA 0.331 54.331 54.000 0.001 0.000 0.829 181 D CB -0.172 40.629 40.800 0.001 0.000 0.961 181 D HN 0.246 nan 8.370 nan 0.000 0.460 182 I N 1.436 122.006 120.570 0.001 0.000 2.151 182 I HA -0.321 3.850 4.170 0.002 0.000 0.243 182 I C 2.534 178.650 176.117 -0.001 0.000 1.080 182 I CA 1.321 62.621 61.300 0.000 0.000 1.339 182 I CB -0.216 37.785 38.000 0.001 0.000 1.039 182 I HN -0.068 nan 8.210 nan 0.000 0.409 183 A N 0.443 123.263 122.820 -0.001 0.000 1.902 183 A HA -0.252 4.069 4.320 0.002 0.000 0.217 183 A C 2.300 179.883 177.584 -0.002 0.000 1.181 183 A CA 1.798 53.834 52.037 -0.001 0.000 0.623 183 A CB -0.491 18.509 19.000 -0.001 0.000 0.818 183 A HN 0.332 nan 8.150 nan 0.000 0.443 184 K N -0.545 119.855 120.400 -0.001 0.000 2.103 184 K HA -0.088 4.233 4.320 0.002 0.000 0.207 184 K C 1.862 178.461 176.600 -0.002 0.000 1.048 184 K CA 1.441 57.727 56.287 -0.001 0.000 0.930 184 K CB -0.332 32.168 32.500 -0.001 0.000 0.716 184 K HN 0.319 nan 8.250 nan 0.000 0.444 185 V N 1.149 121.061 119.914 -0.002 0.000 2.261 185 V HA -0.271 3.851 4.120 0.002 0.000 0.246 185 V C 2.310 178.402 176.094 -0.005 0.000 1.047 185 V CA 2.056 64.355 62.300 -0.003 0.000 1.015 185 V CB -0.752 31.070 31.823 -0.002 0.000 0.642 185 V HN 0.382 nan 8.190 nan 0.000 0.446 186 A N -0.603 122.214 122.820 -0.005 0.000 1.917 186 A HA -0.331 3.990 4.320 0.002 0.000 0.219 186 A C 2.246 179.826 177.584 -0.007 0.000 1.182 186 A CA 2.372 54.405 52.037 -0.006 0.000 0.633 186 A CB -0.568 18.429 19.000 -0.005 0.000 0.819 186 A HN 0.649 nan 8.150 nan 0.000 0.448 187 E N -0.426 119.771 120.200 -0.006 0.000 2.031 187 E HA -0.212 4.139 4.350 0.002 0.000 0.193 187 E C 2.007 178.603 176.600 -0.007 0.000 0.994 187 E CA 1.377 57.774 56.400 -0.005 0.000 0.800 187 E CB -0.137 29.561 29.700 -0.004 0.000 0.752 187 E HN 0.753 nan 8.360 nan 0.000 0.447 188 E N -0.054 120.142 120.200 -0.006 0.000 2.118 188 E HA -0.215 4.137 4.350 0.002 0.000 0.195 188 E C 2.027 178.621 176.600 -0.010 0.000 0.992 188 E CA 1.377 57.773 56.400 -0.006 0.000 0.804 188 E CB -0.121 29.576 29.700 -0.005 0.000 0.741 188 E HN 0.373 nan 8.360 nan 0.000 0.458 189 M N -0.110 119.483 119.600 -0.012 0.000 2.557 189 M HA 0.024 4.505 4.480 0.002 0.000 0.259 189 M C -0.074 176.213 176.300 -0.021 0.000 1.086 189 M CA 0.650 55.940 55.300 -0.017 0.000 1.096 189 M CB 0.011 32.601 32.600 -0.018 0.000 1.424 189 M HN -0.045 nan 8.290 nan 0.000 0.488 190 R N -0.050 120.440 120.500 -0.017 0.000 3.423 190 R HA -0.109 4.232 4.340 0.002 0.000 0.271 190 R C -0.855 175.433 176.300 -0.020 0.000 1.093 190 R CA 0.495 56.585 56.100 -0.017 0.000 0.730 190 R CB -2.771 27.517 30.300 -0.020 0.000 1.190 190 R HN 0.437 nan 8.270 nan 0.000 0.437 191 V N -3.818 116.086 119.914 -0.017 0.000 3.102 191 V HA 0.813 4.934 4.120 0.002 0.000 0.312 191 V C -2.463 173.624 176.094 -0.012 0.000 1.135 191 V CA -2.769 59.520 62.300 -0.017 0.000 1.022 191 V CB 2.431 34.241 31.823 -0.021 0.000 1.056 191 V HN -0.108 nan 8.190 nan 0.000 0.436 192 P HA 0.219 nan 4.420 nan 0.000 0.271 192 P C 0.802 178.099 177.300 -0.005 0.000 1.216 192 P CA 0.068 63.163 63.100 -0.007 0.000 0.771 192 P CB 1.325 33.021 31.700 -0.006 0.000 0.864 193 V N 2.988 122.899 119.914 -0.004 0.000 2.469 193 V HA -0.269 3.852 4.120 0.002 0.000 0.251 193 V C 2.080 178.173 176.094 -0.002 0.000 1.064 193 V CA 2.874 65.172 62.300 -0.003 0.000 1.066 193 V CB -1.084 30.738 31.823 -0.002 0.000 0.667 193 V HN 0.752 nan 8.190 nan 0.000 0.461 194 S N -0.133 115.566 115.700 -0.001 0.000 2.400 194 S HA -0.227 4.244 4.470 0.002 0.000 0.232 194 S C 1.913 176.513 174.600 0.001 0.000 1.025 194 S CA 1.840 60.040 58.200 0.000 0.000 0.993 194 S CB -0.655 62.545 63.200 0.000 0.000 0.808 194 S HN 0.534 nan 8.310 nan 0.000 0.478 195 L N 1.002 122.224 121.223 -0.001 0.000 2.044 195 L HA 0.198 4.539 4.340 0.002 0.000 0.205 195 L C 2.251 179.121 176.870 -0.000 0.000 1.075 195 L CA 1.452 56.291 54.840 -0.001 0.000 0.747 195 L CB -1.077 40.979 42.059 -0.004 0.000 0.903 195 L HN 0.362 nan 8.230 nan 0.000 0.435 196 L N 0.086 121.308 121.223 -0.002 0.000 1.989 196 L HA -0.240 4.101 4.340 0.002 0.000 0.211 196 L C 2.478 179.349 176.870 0.001 0.000 1.071 196 L CA 1.998 56.837 54.840 -0.001 0.000 0.749 196 L CB -0.913 41.144 42.059 -0.003 0.000 0.890 196 L HN 0.294 nan 8.230 nan 0.000 0.431 197 K N -0.659 119.742 120.400 0.001 0.000 2.103 197 K HA -0.233 4.088 4.320 0.002 0.000 0.207 197 K C 1.899 178.502 176.600 0.004 0.000 1.048 197 K CA 1.633 57.922 56.287 0.003 0.000 0.930 197 K CB -0.338 32.163 32.500 0.003 0.000 0.716 197 K HN 0.441 nan 8.250 nan 0.000 0.444 198 D N 0.267 120.670 120.400 0.005 0.000 2.144 198 D HA -0.126 4.515 4.640 0.002 0.000 0.199 198 D C 1.649 177.954 176.300 0.008 0.000 0.984 198 D CA 0.724 54.728 54.000 0.007 0.000 0.834 198 D CB 0.147 40.952 40.800 0.008 0.000 0.955 198 D HN -0.100 nan 8.370 nan 0.000 0.465 199 V N 0.489 120.408 119.914 0.008 0.000 2.343 199 V HA -0.209 3.912 4.120 0.002 0.000 0.247 199 V C 2.559 178.658 176.094 0.009 0.000 1.051 199 V CA 1.235 63.540 62.300 0.009 0.000 1.036 199 V CB -0.433 31.395 31.823 0.007 0.000 0.654 199 V HN 0.343 nan 8.190 nan 0.000 0.451 200 L N -0.558 120.669 121.223 0.007 0.000 2.141 200 L HA -0.174 4.167 4.340 0.002 0.000 0.209 200 L C 2.429 179.304 176.870 0.008 0.000 1.094 200 L CA 1.606 56.450 54.840 0.007 0.000 0.763 200 L CB -0.600 41.462 42.059 0.005 0.000 0.908 200 L HN 0.393 nan 8.230 nan 0.000 0.437 201 E N -0.208 119.997 120.200 0.008 0.000 2.170 201 E HA -0.101 4.250 4.350 0.002 0.000 0.191 201 E C 1.902 178.507 176.600 0.010 0.000 0.981 201 E CA 0.477 56.882 56.400 0.008 0.000 0.830 201 E CB 0.287 29.991 29.700 0.008 0.000 0.775 201 E HN 0.237 nan 8.360 nan 0.000 0.470 202 K N -0.631 119.776 120.400 0.011 0.000 2.361 202 K HA 0.095 4.416 4.320 0.002 0.000 0.196 202 K C 1.220 177.828 176.600 0.013 0.000 1.039 202 K CA 0.784 57.078 56.287 0.013 0.000 1.001 202 K CB 0.430 32.938 32.500 0.015 0.000 0.795 202 K HN 0.235 nan 8.250 nan 0.000 0.495 203 G N 1.871 110.678 108.800 0.012 0.000 2.179 203 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 203 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 203 G C -0.055 174.853 174.900 0.013 0.000 1.010 203 G CA 0.977 46.084 45.100 0.012 0.000 0.736 203 G HN 0.337 nan 8.290 nan 0.000 0.513 204 K N -1.356 119.053 120.400 0.015 0.000 2.575 204 K HA 0.544 4.865 4.320 0.002 0.000 0.279 204 K C 0.321 176.933 176.600 0.020 0.000 0.969 204 K CA -1.113 55.185 56.287 0.018 0.000 0.868 204 K CB 1.386 33.898 32.500 0.021 0.000 1.457 204 K HN 0.083 nan 8.250 nan 0.000 0.426 205 L N 3.176 124.413 121.223 0.024 0.000 2.483 205 L HA 0.131 4.472 4.340 0.002 0.000 0.276 205 L C -1.259 175.630 176.870 0.031 0.000 1.213 205 L CA -1.010 53.846 54.840 0.026 0.000 0.843 205 L CB 0.235 42.313 42.059 0.033 0.000 1.107 205 L HN 0.559 nan 8.230 nan 0.000 0.487 206 P HA 0.022 nan 4.420 nan 0.000 0.249 206 P C -0.382 176.943 177.300 0.041 0.000 1.241 206 P CA 0.389 63.507 63.100 0.031 0.000 0.781 206 P CB 0.054 31.768 31.700 0.024 0.000 1.088 207 V N -3.036 116.907 119.914 0.049 0.000 3.040 207 V HA 0.560 4.681 4.120 0.002 0.000 0.312 207 V C 0.278 176.421 176.094 0.083 0.000 1.115 207 V CA -1.612 60.726 62.300 0.064 0.000 0.998 207 V CB 1.677 33.537 31.823 0.061 0.000 1.042 207 V HN -0.109 nan 8.190 nan 0.000 0.433 208 V N 0.582 120.560 119.914 0.108 0.000 2.788 208 V HA 0.401 4.522 4.120 0.002 0.000 0.307 208 V C 0.068 176.285 176.094 0.205 0.000 1.069 208 V CA 0.253 62.655 62.300 0.170 0.000 1.173 208 V CB 0.501 32.474 31.823 0.250 0.000 0.925 208 V HN 1.104 nan 8.190 nan 0.000 0.492 209 N N 3.278 122.126 118.700 0.246 0.000 2.442 209 N HA 0.473 5.215 4.740 0.002 0.000 0.274 209 N C -1.379 174.349 175.510 0.363 0.000 1.002 209 N CA -0.611 52.587 53.050 0.245 0.000 0.910 209 N CB 0.977 39.539 38.487 0.124 0.000 1.244 209 N HN 0.726 nan 8.380 nan 0.000 0.492 210 F N 1.167 121.173 119.950 0.092 0.000 2.425 210 F HA 0.637 5.165 4.527 0.001 0.000 0.331 210 F C 1.011 176.902 175.800 0.153 0.000 1.085 210 F CA -1.231 56.843 58.000 0.123 0.000 1.028 210 F CB 1.621 40.761 39.000 0.233 0.000 1.177 210 F HN 0.408 nan 8.300 nan 0.000 0.487 211 A N 2.341 125.290 122.820 0.216 0.000 2.401 211 A HA 0.739 5.060 4.320 0.002 0.000 0.259 211 A C -0.646 177.103 177.584 0.274 0.000 1.103 211 A CA -0.111 52.029 52.037 0.172 0.000 0.789 211 A CB 0.179 19.213 19.000 0.057 0.000 1.035 211 A HN 0.905 nan 8.150 nan 0.000 0.491 212 A N 1.181 124.108 122.820 0.179 0.000 2.517 212 A HA 0.800 5.121 4.320 0.002 0.000 0.297 212 A C 0.043 177.664 177.584 0.061 0.000 1.050 212 A CA 0.111 52.228 52.037 0.133 0.000 0.694 212 A CB 0.894 19.856 19.000 -0.063 0.000 1.277 212 A HN 2.788 nan 8.150 nan 0.000 0.400 213 G N 0.394 109.228 108.800 0.056 0.000 3.238 213 G HA2 0.529 4.490 3.960 0.002 0.000 0.684 213 G HA3 0.529 4.490 3.960 0.002 0.000 0.684 213 G C 1.158 176.075 174.900 0.029 0.000 1.156 213 G CA 0.867 45.989 45.100 0.036 0.000 1.048 213 G HN 2.909 nan 8.290 nan 0.000 0.462 214 G N -0.899 107.918 108.800 0.027 0.000 2.175 214 G HA2 -0.016 3.945 3.960 0.002 0.000 0.244 214 G HA3 -0.016 3.945 3.960 0.002 0.000 0.244 214 G C 0.596 175.505 174.900 0.015 0.000 0.982 214 G CA 0.407 45.516 45.100 0.015 0.000 0.641 214 G HN 1.947 nan 8.290 nan 0.000 0.527 215 V N 1.424 121.354 119.914 0.028 0.000 2.364 215 V HA 0.519 4.640 4.120 0.002 0.000 0.252 215 V C 1.396 177.499 176.094 0.016 0.000 1.075 215 V CA 1.038 63.352 62.300 0.022 0.000 1.033 215 V CB 0.384 32.227 31.823 0.034 0.000 1.116 215 V HN 0.789 nan 8.190 nan 0.000 0.488 216 A N 4.184 127.008 122.820 0.006 0.000 2.035 216 A HA 0.280 4.601 4.320 0.002 0.000 0.208 216 A C 1.237 178.816 177.584 -0.008 0.000 1.206 216 A CA 0.886 52.923 52.037 0.000 0.000 0.773 216 A CB 0.248 19.248 19.000 0.000 0.000 0.878 216 A HN 0.708 nan 8.150 nan 0.000 0.469 217 T N -4.831 109.719 114.554 -0.007 0.000 2.926 217 T HA 0.542 4.893 4.350 0.002 0.000 0.289 217 T C -2.371 172.325 174.700 -0.006 0.000 1.054 217 T CA -1.673 60.421 62.100 -0.009 0.000 1.015 217 T CB 1.630 70.494 68.868 -0.006 0.000 1.167 217 T HN -0.125 nan 8.240 nan 0.000 0.526 218 P HA -0.055 nan 4.420 nan 0.000 0.216 218 P C 1.718 179.025 177.300 0.011 0.000 1.153 218 P CA 1.774 64.876 63.100 0.004 0.000 0.858 218 P CB -0.387 31.317 31.700 0.006 0.000 0.789 219 A N 0.067 122.892 122.820 0.010 0.000 1.917 219 A HA -0.261 4.060 4.320 0.002 0.000 0.219 219 A C 2.044 179.634 177.584 0.009 0.000 1.182 219 A CA 2.310 54.355 52.037 0.013 0.000 0.633 219 A CB -1.539 17.466 19.000 0.009 0.000 0.819 219 A HN 0.111 nan 8.150 nan 0.000 0.448 220 D N -0.141 120.260 120.400 0.001 0.000 2.144 220 D HA -0.046 4.595 4.640 0.002 0.000 0.199 220 D C 2.224 178.517 176.300 -0.011 0.000 0.984 220 D CA 1.479 55.476 54.000 -0.005 0.000 0.834 220 D CB -0.406 40.391 40.800 -0.004 0.000 0.955 220 D HN 0.449 nan 8.370 nan 0.000 0.465 221 A N 0.930 123.744 122.820 -0.010 0.000 1.898 221 A HA 0.007 4.328 4.320 0.002 0.000 0.216 221 A C 2.293 179.857 177.584 -0.034 0.000 1.181 221 A CA 2.030 54.051 52.037 -0.026 0.000 0.620 221 A CB -0.591 18.396 19.000 -0.021 0.000 0.819 221 A HN 0.231 nan 8.150 nan 0.000 0.442 222 A N -0.663 122.164 122.820 0.011 0.000 1.968 222 A HA 0.071 4.392 4.320 0.002 0.000 0.217 222 A C 2.089 179.685 177.584 0.021 0.000 1.169 222 A CA 1.474 53.548 52.037 0.062 0.000 0.638 222 A CB -0.565 18.505 19.000 0.116 0.000 0.812 222 A HN 0.606 nan 8.150 nan 0.000 0.446 223 L N -0.154 121.071 121.223 0.004 0.000 1.990 223 L HA -0.165 4.177 4.340 0.002 0.000 0.213 223 L C 2.286 179.126 176.870 -0.050 0.000 1.072 223 L CA 1.918 56.753 54.840 -0.009 0.000 0.755 223 L CB -0.431 41.623 42.059 -0.008 0.000 0.889 223 L HN 0.397 nan 8.230 nan 0.000 0.432 224 L N -1.485 119.694 121.223 -0.073 0.000 2.141 224 L HA -0.201 4.140 4.340 0.002 0.000 0.209 224 L C 2.446 179.206 176.870 -0.183 0.000 1.094 224 L CA 0.775 55.557 54.840 -0.097 0.000 0.763 224 L CB -0.465 41.551 42.059 -0.072 0.000 0.908 224 L HN 0.343 nan 8.230 nan 0.000 0.437 225 M N -0.895 118.532 119.600 -0.289 0.000 2.132 225 M HA -0.181 4.300 4.480 0.002 0.000 0.263 225 M C 2.202 178.167 176.300 -0.558 0.000 1.065 225 M CA 1.612 56.562 55.300 -0.584 0.000 1.122 225 M CB -1.021 30.994 32.600 -0.974 0.000 1.365 225 M HN 0.308 nan 8.290 nan 0.000 0.411 226 Q N 0.028 119.666 119.800 -0.271 0.000 2.224 226 Q HA -0.043 4.298 4.340 0.002 0.000 0.203 226 Q C 1.817 177.788 176.000 -0.048 0.000 0.970 226 Q CA 0.827 56.606 55.803 -0.039 0.000 0.865 226 Q CB -0.141 28.654 28.738 0.094 0.000 0.922 226 Q HN 0.486 nan 8.270 nan 0.000 0.445 227 L N -0.895 120.281 121.223 -0.077 0.000 2.599 227 L HA 0.089 4.430 4.340 0.002 0.000 0.230 227 L C 1.086 177.918 176.870 -0.063 0.000 1.141 227 L CA 0.495 55.305 54.840 -0.051 0.000 0.877 227 L CB 0.098 42.133 42.059 -0.039 0.000 1.009 227 L HN 0.397 nan 8.230 nan 0.000 0.447 228 G N -1.579 107.154 108.800 -0.113 0.000 2.184 228 G HA2 -0.220 3.741 3.960 0.002 0.000 0.206 228 G HA3 -0.220 3.741 3.960 0.002 0.000 0.206 228 G C 0.268 175.097 174.900 -0.119 0.000 0.995 228 G CA -0.272 44.769 45.100 -0.099 0.000 0.651 228 G HN 0.251 nan 8.290 nan 0.000 0.511 229 C N 1.498 120.704 119.300 -0.157 0.000 2.676 229 C HA 0.363 4.825 4.460 0.002 0.000 0.416 229 C C 1.541 176.373 174.990 -0.264 0.000 1.299 229 C CA 0.165 59.087 59.018 -0.160 0.000 2.048 229 C CB 0.614 28.257 27.740 -0.162 0.000 2.713 229 C HN 0.478 nan 8.230 nan 0.000 0.624 230 D N 0.533 120.777 120.400 -0.260 0.000 2.355 230 D HA 0.223 4.864 4.640 0.002 0.000 0.218 230 D C 0.878 176.689 176.300 -0.816 0.000 1.004 230 D CA 0.783 54.579 54.000 -0.340 0.000 0.880 230 D CB 0.402 41.164 40.800 -0.063 0.000 0.911 230 D HN 0.886 nan 8.370 nan 0.000 0.528 231 G N -0.669 107.430 108.800 -1.169 0.000 2.320 231 G HA2 0.351 4.312 3.960 0.002 0.000 0.296 231 G HA3 0.351 4.312 3.960 0.002 0.000 0.296 231 G C -1.980 172.368 174.900 -0.921 0.000 1.306 231 G CA -0.559 43.685 45.100 -1.427 0.000 0.836 231 G HN -0.021 nan 8.290 nan 0.000 0.517 232 V N -0.043 119.594 119.914 -0.460 0.000 2.851 232 V HA 0.572 4.693 4.120 0.002 0.000 0.307 232 V C -1.141 174.991 176.094 0.064 0.000 1.129 232 V CA -0.693 61.580 62.300 -0.045 0.000 0.932 232 V CB 1.890 33.679 31.823 -0.056 0.000 1.024 232 V HN 0.666 nan 8.190 nan 0.000 0.426 233 F N 4.153 124.186 119.950 0.138 0.000 2.396 233 F HA 0.672 5.200 4.527 0.002 0.000 0.343 233 F C 0.347 176.179 175.800 0.054 0.000 1.104 233 F CA -0.421 57.638 58.000 0.099 0.000 1.161 233 F CB 1.746 40.795 39.000 0.082 0.000 1.146 233 F HN 0.387 nan 8.300 nan 0.000 0.522 234 V N 0.517 120.558 119.914 0.213 0.000 2.823 234 V HA 0.979 5.101 4.120 0.002 0.000 0.312 234 V C -0.140 176.039 176.094 0.142 0.000 1.072 234 V CA -0.603 61.777 62.300 0.133 0.000 0.937 234 V CB 1.117 32.975 31.823 0.058 0.000 1.013 234 V HN 0.832 nan 8.190 nan 0.000 0.430 235 G N 1.470 110.336 108.800 0.111 0.000 2.583 235 G HA2 0.445 4.406 3.960 0.002 0.000 0.280 235 G HA3 0.445 4.406 3.960 0.002 0.000 0.280 235 G C 0.631 175.612 174.900 0.134 0.000 1.376 235 G CA 0.055 45.223 45.100 0.114 0.000 1.043 235 G HN 0.966 nan 8.290 nan 0.000 0.538 236 S N -0.379 115.405 115.700 0.139 0.000 2.515 236 S HA -0.039 4.432 4.470 0.002 0.000 0.231 236 S C 2.436 177.129 174.600 0.155 0.000 0.987 236 S CA 0.883 59.203 58.200 0.200 0.000 0.936 236 S CB -0.228 63.059 63.200 0.144 0.000 0.766 236 S HN 0.825 nan 8.310 nan 0.000 0.528 237 G N 2.910 111.759 108.800 0.081 0.000 2.503 237 G HA2 -0.238 3.723 3.960 0.002 0.000 0.221 237 G HA3 -0.238 3.723 3.960 0.002 0.000 0.221 237 G C 1.238 176.131 174.900 -0.012 0.000 1.131 237 G CA 0.836 45.959 45.100 0.037 0.000 0.756 237 G HN 0.434 nan 8.290 nan 0.000 0.572 238 I N 0.266 120.794 120.570 -0.070 0.000 2.151 238 I HA -0.123 4.048 4.170 0.002 0.000 0.243 238 I C 2.416 178.328 176.117 -0.342 0.000 1.080 238 I CA 1.081 62.219 61.300 -0.269 0.000 1.339 238 I CB -1.211 36.499 38.000 -0.484 0.000 1.039 238 I HN 0.135 nan 8.210 nan 0.000 0.409 239 F N 0.854 120.812 119.950 0.014 0.000 2.710 239 F HA 0.010 4.538 4.527 0.001 0.000 0.298 239 F C 2.242 178.048 175.800 0.010 0.000 1.137 239 F CA 0.524 58.531 58.000 0.011 0.000 1.444 239 F CB -0.479 38.528 39.000 0.011 0.000 1.111 239 F HN 0.007 nan 8.300 nan 0.000 0.580 240 K N 0.166 120.638 120.400 0.119 0.000 2.366 240 K HA -0.005 4.316 4.320 0.002 0.000 0.198 240 K C 1.191 177.814 176.600 0.037 0.000 1.044 240 K CA 0.469 56.800 56.287 0.074 0.000 0.973 240 K CB -0.050 32.484 32.500 0.056 0.000 0.767 240 K HN 0.208 nan 8.250 nan 0.000 0.475 241 S N 0.208 115.913 115.700 0.007 0.000 2.593 241 S HA 0.012 4.483 4.470 0.002 0.000 0.269 241 S C 1.277 175.877 174.600 -0.000 0.000 1.334 241 S CA -0.198 57.995 58.200 -0.011 0.000 1.015 241 S CB 1.537 64.710 63.200 -0.044 0.000 0.912 241 S HN 0.215 nan 8.310 nan 0.000 0.541 242 S N 1.036 116.735 115.700 -0.002 0.000 2.447 242 S HA -0.000 4.471 4.470 0.002 0.000 0.233 242 S C 0.604 175.206 174.600 0.004 0.000 1.006 242 S CA 0.581 58.785 58.200 0.006 0.000 0.957 242 S CB -0.681 62.521 63.200 0.004 0.000 0.773 242 S HN 0.782 nan 8.310 nan 0.000 0.507 243 N N 1.323 120.016 118.700 -0.011 0.000 2.648 243 N HA 0.431 5.172 4.740 0.002 0.000 0.261 243 N C -2.732 172.750 175.510 -0.047 0.000 1.138 243 N CA -2.106 50.935 53.050 -0.014 0.000 0.804 243 N CB 1.719 40.199 38.487 -0.012 0.000 1.237 243 N HN -0.134 nan 8.380 nan 0.000 0.532 244 P HA -0.084 nan 4.420 nan 0.000 0.217 244 P C 1.289 178.484 177.300 -0.174 0.000 1.150 244 P CA 0.658 63.650 63.100 -0.181 0.000 0.832 244 P CB 0.622 32.250 31.700 -0.120 0.000 0.787 245 V N -0.052 119.827 119.914 -0.059 0.000 2.358 245 V HA -0.211 3.910 4.120 0.002 0.000 0.246 245 V C 2.595 178.663 176.094 -0.043 0.000 1.047 245 V CA 1.720 64.001 62.300 -0.032 0.000 1.035 245 V CB -0.995 30.832 31.823 0.007 0.000 0.658 245 V HN 0.075 nan 8.190 nan 0.000 0.452 246 R N -0.265 120.211 120.500 -0.040 0.000 2.075 246 R HA -0.131 4.210 4.340 0.002 0.000 0.232 246 R C 2.299 178.571 176.300 -0.048 0.000 1.126 246 R CA 1.574 57.654 56.100 -0.033 0.000 0.963 246 R CB -0.287 29.998 30.300 -0.024 0.000 0.858 246 R HN 0.440 nan 8.270 nan 0.000 0.435 247 L N 0.741 121.919 121.223 -0.075 0.000 2.027 247 L HA 0.017 4.358 4.340 0.002 0.000 0.206 247 L C 2.247 179.058 176.870 -0.098 0.000 1.074 247 L CA 2.096 56.884 54.840 -0.085 0.000 0.745 247 L CB -0.782 41.215 42.059 -0.105 0.000 0.898 247 L HN 0.202 nan 8.230 nan 0.000 0.433 248 A N -1.422 121.313 122.820 -0.142 0.000 1.883 248 A HA -0.212 4.109 4.320 0.002 0.000 0.217 248 A C 2.263 179.813 177.584 -0.058 0.000 1.186 248 A CA 2.387 54.349 52.037 -0.126 0.000 0.624 248 A CB -1.264 17.637 19.000 -0.165 0.000 0.822 248 A HN 0.511 nan 8.150 nan 0.000 0.444 249 T N 0.234 114.764 114.554 -0.040 0.000 2.746 249 T HA -0.011 4.341 4.350 0.002 0.000 0.267 249 T C 2.211 176.907 174.700 -0.006 0.000 1.039 249 T CA 1.559 63.651 62.100 -0.013 0.000 1.142 249 T CB -0.445 68.418 68.868 -0.007 0.000 0.866 249 T HN 0.604 nan 8.240 nan 0.000 0.444 250 A N 0.877 123.688 122.820 -0.015 0.000 1.933 250 A HA -0.046 4.275 4.320 0.002 0.000 0.218 250 A C 2.558 180.143 177.584 0.001 0.000 1.175 250 A CA 1.296 53.330 52.037 -0.004 0.000 0.628 250 A CB -0.913 18.079 19.000 -0.013 0.000 0.814 250 A HN 0.370 nan 8.150 nan 0.000 0.444 251 V N -0.495 119.410 119.914 -0.015 0.000 2.358 251 V HA -0.194 3.927 4.120 0.002 0.000 0.246 251 V C 2.563 178.652 176.094 -0.009 0.000 1.047 251 V CA 1.788 64.080 62.300 -0.014 0.000 1.035 251 V CB -0.653 31.152 31.823 -0.029 0.000 0.658 251 V HN 0.372 nan 8.190 nan 0.000 0.452 252 V N -0.179 119.728 119.914 -0.011 0.000 2.295 252 V HA -0.226 3.895 4.120 0.002 0.000 0.246 252 V C 2.624 178.724 176.094 0.010 0.000 1.049 252 V CA 1.924 64.218 62.300 -0.010 0.000 1.024 252 V CB -0.647 31.171 31.823 -0.009 0.000 0.648 252 V HN 0.542 nan 8.190 nan 0.000 0.447 253 E N 0.427 120.655 120.200 0.048 0.000 2.058 253 E HA -0.234 4.117 4.350 0.002 0.000 0.194 253 E C 2.376 179.061 176.600 0.143 0.000 0.997 253 E CA 1.659 58.141 56.400 0.137 0.000 0.801 253 E CB -0.573 29.216 29.700 0.148 0.000 0.746 253 E HN 0.579 nan 8.360 nan 0.000 0.450 254 A N 0.776 123.649 122.820 0.088 0.000 1.933 254 A HA -0.153 4.168 4.320 0.002 0.000 0.218 254 A C 2.431 180.070 177.584 0.093 0.000 1.175 254 A CA 2.020 54.110 52.037 0.089 0.000 0.628 254 A CB -0.759 18.273 19.000 0.053 0.000 0.814 254 A HN 0.232 nan 8.150 nan 0.000 0.444 255 T N -0.230 114.348 114.554 0.039 0.000 2.857 255 T HA -0.088 4.263 4.350 0.002 0.000 0.266 255 T C 1.999 176.735 174.700 0.061 0.000 1.048 255 T CA 1.856 63.965 62.100 0.016 0.000 1.139 255 T CB -0.433 68.398 68.868 -0.062 0.000 0.874 255 T HN 0.600 nan 8.240 nan 0.000 0.455 256 T N 0.981 115.507 114.554 -0.046 0.000 2.777 256 T HA -0.074 4.277 4.350 0.002 0.000 0.266 256 T C 1.032 175.542 174.700 -0.316 0.000 1.040 256 T CA 0.888 62.857 62.100 -0.218 0.000 1.141 256 T CB -0.184 68.409 68.868 -0.459 0.000 0.868 256 T HN 0.477 nan 8.240 nan 0.000 0.444 257 H N 1.098 120.177 119.070 0.016 0.000 2.539 257 H HA 0.224 4.781 4.556 0.002 0.000 0.293 257 H C 0.997 176.265 175.328 -0.101 0.000 1.156 257 H CA -0.637 55.360 56.048 -0.084 0.000 1.012 257 H CB -0.618 29.109 29.762 -0.058 0.000 1.600 257 H HN 0.504 nan 8.280 nan 0.000 0.538 258 F N 1.385 121.342 119.950 0.013 0.000 2.449 258 F HA -0.099 4.429 4.527 0.002 0.000 0.299 258 F C 0.530 176.334 175.800 0.008 0.000 1.092 258 F CA 0.464 58.463 58.000 -0.001 0.000 1.446 258 F CB -0.049 38.928 39.000 -0.038 0.000 1.084 258 F HN 0.011 nan 8.300 nan 0.000 0.567 259 D N -1.188 118.968 120.400 -0.406 0.000 2.593 259 D HA 0.126 4.767 4.640 0.002 0.000 0.241 259 D C -0.439 175.783 176.300 -0.129 0.000 1.257 259 D CA -0.269 53.592 54.000 -0.231 0.000 0.828 259 D CB -0.877 39.706 40.800 -0.362 0.000 1.049 259 D HN 0.237 nan 8.370 nan 0.000 0.490 260 N N 1.301 119.957 118.700 -0.073 0.000 2.706 260 N HA 0.250 4.991 4.740 0.002 0.000 0.240 260 N C -1.984 173.511 175.510 -0.025 0.000 1.039 260 N CA -2.061 50.960 53.050 -0.047 0.000 0.888 260 N CB 1.929 40.391 38.487 -0.042 0.000 1.128 260 N HN -0.225 nan 8.380 nan 0.000 0.512 261 P HA -0.173 nan 4.420 nan 0.000 0.216 261 P C 1.411 178.700 177.300 -0.018 0.000 1.153 261 P CA 1.369 64.463 63.100 -0.011 0.000 0.858 261 P CB 0.252 31.946 31.700 -0.010 0.000 0.789 262 S N -0.826 114.856 115.700 -0.029 0.000 2.402 262 S HA -0.168 4.303 4.470 0.002 0.000 0.229 262 S C 2.046 176.621 174.600 -0.042 0.000 1.021 262 S CA 1.436 59.616 58.200 -0.033 0.000 0.974 262 S CB -0.689 62.488 63.200 -0.039 0.000 0.800 262 S HN -0.022 nan 8.310 nan 0.000 0.484 263 K N 1.202 121.568 120.400 -0.055 0.000 2.116 263 K HA 0.253 4.574 4.320 0.002 0.000 0.203 263 K C 2.019 178.602 176.600 -0.028 0.000 1.052 263 K CA 1.092 57.337 56.287 -0.070 0.000 0.952 263 K CB -0.582 31.836 32.500 -0.138 0.000 0.729 263 K HN 0.476 nan 8.250 nan 0.000 0.446 264 L N 0.553 121.773 121.223 -0.005 0.000 2.083 264 L HA -0.136 4.205 4.340 0.002 0.000 0.209 264 L C 2.249 179.120 176.870 0.001 0.000 1.083 264 L CA 0.600 55.448 54.840 0.013 0.000 0.752 264 L CB -0.630 41.444 42.059 0.024 0.000 0.899 264 L HN 0.221 nan 8.230 nan 0.000 0.433 265 L N 0.236 121.454 121.223 -0.007 0.000 2.017 265 L HA -0.233 4.108 4.340 0.002 0.000 0.208 265 L C 2.519 179.381 176.870 -0.013 0.000 1.073 265 L CA 1.904 56.738 54.840 -0.010 0.000 0.745 265 L CB -0.709 41.342 42.059 -0.013 0.000 0.894 265 L HN 0.300 nan 8.230 nan 0.000 0.432 266 E N -0.591 119.597 120.200 -0.020 0.000 2.077 266 E HA -0.199 4.152 4.350 0.002 0.000 0.193 266 E C 2.051 178.641 176.600 -0.017 0.000 0.989 266 E CA 2.108 58.495 56.400 -0.023 0.000 0.800 266 E CB -0.130 29.549 29.700 -0.035 0.000 0.746 266 E HN 0.534 nan 8.360 nan 0.000 0.452 267 V N -1.477 118.429 119.914 -0.013 0.000 2.871 267 V HA -0.008 4.113 4.120 0.002 0.000 0.256 267 V C 1.835 177.925 176.094 -0.006 0.000 1.082 267 V CA 1.513 63.809 62.300 -0.006 0.000 1.105 267 V CB 0.133 31.959 31.823 0.005 0.000 0.713 267 V HN 0.066 nan 8.190 nan 0.000 0.473 268 S N 0.468 116.165 115.700 -0.005 0.000 2.562 268 S HA 0.167 4.638 4.470 0.002 0.000 0.221 268 S C 1.036 175.631 174.600 -0.008 0.000 0.975 268 S CA 0.401 58.598 58.200 -0.005 0.000 0.918 268 S CB -0.201 62.997 63.200 -0.003 0.000 0.772 268 S HN 0.628 nan 8.310 nan 0.000 0.531 269 S N 2.685 118.379 115.700 -0.009 0.000 2.523 269 S HA 0.250 4.721 4.470 0.002 0.000 0.275 269 S C 0.007 174.602 174.600 -0.009 0.000 1.281 269 S CA -0.458 57.737 58.200 -0.009 0.000 1.050 269 S CB 0.520 63.714 63.200 -0.010 0.000 0.937 269 S HN 0.355 nan 8.310 nan 0.000 0.492 270 D N 1.277 121.672 120.400 -0.008 0.000 2.746 270 D HA -0.146 4.495 4.640 0.002 0.000 0.241 270 D C 0.135 176.429 176.300 -0.009 0.000 1.140 270 D CA 0.376 54.372 54.000 -0.008 0.000 0.707 270 D CB -1.201 39.595 40.800 -0.007 0.000 1.034 270 D HN 0.582 nan 8.370 nan 0.000 0.423 271 L N -0.220 120.997 121.223 -0.010 0.000 2.463 271 L HA 0.334 4.675 4.340 0.002 0.000 0.219 271 L C 1.837 178.699 176.870 -0.014 0.000 1.088 271 L CA 0.755 55.587 54.840 -0.014 0.000 0.849 271 L CB -0.135 41.914 42.059 -0.016 0.000 1.012 271 L HN 0.589 nan 8.230 nan 0.000 0.468 272 G N 0.304 109.098 108.800 -0.010 0.000 2.627 272 G HA2 -0.207 3.754 3.960 0.002 0.000 0.214 272 G HA3 -0.207 3.754 3.960 0.002 0.000 0.214 272 G C -0.476 174.420 174.900 -0.008 0.000 1.331 272 G CA -0.595 44.500 45.100 -0.008 0.000 0.891 272 G HN 0.175 nan 8.290 nan 0.000 0.539 273 E N 0.000 120.197 120.200 -0.005 0.000 2.725 273 E HA 0.000 4.351 4.350 0.002 0.000 0.291 273 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 273 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 273 E HN 0.000 nan 8.360 nan 0.000 0.440